MONOHYDROCALCITE -------------------------------------------------------------------------------------------------- To run the FEFF simulations, cut and paste each of the below into separate files called feff.inp. 0deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 0deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 0deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 0deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 0deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 0deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 0deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 0deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 0deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 0deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 0deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 0deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0 0 1 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 10deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 10deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 10deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 10deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 10deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 10deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 10deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 10deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 10deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 10deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 10deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 10deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.17375 0 0.98481 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 20deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 20deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 20deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 20deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 20deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 20deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 20deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 20deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 20deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 20deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 20deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 20deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.34202 0 0.93970 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 30deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 30deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 30deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 30deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 30deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 30deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 30deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 30deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 30deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 30deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 30deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 30deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.5 0 0.86603 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 40deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 40deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 40deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 40deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 40deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 40deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 40deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 40deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 40deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 40deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 40deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 40deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.64279 0 0.76044 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 50deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 50deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 50deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 50deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 50deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 50deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 50deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 50deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 50deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 50deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 50deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 50deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.76044 0 0.64279 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 60deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 60deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 60deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 60deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 60deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 60deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 60deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 60deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 60deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 60deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 60deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 60deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.86603 0 0.5 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 70deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 70deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 70deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 70deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 70deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 70deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 70deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 70deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 70deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 70deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 70deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 70deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.93970 0 0.34202 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 80deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 80deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 80deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 80deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 80deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 80deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 80deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 80deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 80deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 80deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 80deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 80deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 0.98481 0 0.17375 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END -------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------- 90deg - O7 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 221 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O1 0.00000 0.56215 -0.74886 -0.88503 2 C1.1 1.28844 0.18281 1.66764 -1.24056 4 H1.1 2.08649 1.71570 -0.42377 -1.36916 3 O2.1 2.23557 -0.03199 -1.82332 -1.29351 3 O3.1 2.23578 1.36378 0.56679 1.87090 1 Ca1.1 2.38358 -2.17182 -0.87710 -0.47076 1 Ca3.1 2.38908 -1.70016 1.34045 1.10692 4 H4.1 2.43159 2.14165 -1.50035 1.15231 3 O2.2 2.85754 -0.84094 -1.24545 2.50129 4 H5.1 2.91801 -2.57766 1.21379 0.72870 3 O11.1 2.94086 0.45703 2.36425 -1.85328 3 O10.1 3.03862 -0.46434 1.93784 2.49877 3 O4.1 3.19605 -1.79522 0.61428 -2.59711 3 O7.1 3.21639 0.43875 -3.25085 0.05547 4 H2.1 3.28079 -0.22852 -0.91298 3.15940 3 O12.1 3.29660 1.05117 1.92623 -2.46599 4 H2.2 3.30098 -1.94696 -2.17955 1.53809 3 O9.1 3.30254 -2.69649 1.96845 0.13868 4 H3.1 3.34142 1.11516 3.08197 1.39437 3 O6.1 3.56180 3.40946 1.33517 0.63793 3 O12.2 3.71672 0.13620 3.05295 2.24234 2 C2.1 3.79040 -0.75867 -0.32192 3.70403 4 H6.1 3.79461 -0.75867 -0.32192 -3.86037 4 H6.2 3.94736 3.42774 2.03178 -0.02017 4 H5.2 3.98471 3.89483 -0.78369 -0.65056 1 Ca1.2 4.02580 0.35648 -3.98440 0.66819 3 O10.2 4.05574 2.99996 -2.33681 1.63643 2 C1.2 4.13985 -3.08314 0.63487 -2.71209 2 C3.1 4.15502 1.45976 -2.30040 -3.17201 1 Ca1.3 4.18143 1.09688 -3.87357 1.28091 4 H1.2 4.22474 -3.80616 -0.19210 -2.02978 3 O8.1 4.31784 -1.34733 4.09733 0.31014 3 O5.1 4.32431 -2.96339 -2.24393 2.33084 2 C3.2 4.38745 -2.71477 -2.97115 -1.79276 3 O11.2 4.40587 -2.00180 -3.24557 -2.38279 4 H3.2 4.49651 -0.22852 -0.91298 -4.40500 3 O12.3 4.50442 0.87385 4.44247 -0.59860 1 Ca2.1 4.56700 4.18641 1.49877 1.18257 4 H6.3 4.60118 -4.43869 -1.12091 0.49169 3 O8.2 4.60437 -1.64440 2.98012 -3.12006 1 Ca2.2 4.61735 -3.31805 -1.20429 3.01315 3 O8.3 4.64100 -2.94329 3.45139 -1.12710 3 O6.2 4.67390 3.15626 0.56837 -3.40650 2 C1.3 4.67860 2.86102 -0.59317 3.67378 3 O2.3 4.69403 3.17180 3.45666 -0.98337 3 O9.2 4.79332 2.52282 1.62015 3.74942 3 O3.2 4.80079 2.63250 -3.19807 2.52147 3 O1.1 4.84928 4.08587 0.68078 -2.52147 3 O1.1 4.84928 2.52282 1.62015 -3.81498 3 O3.3 4.85217 2.86102 -0.59317 -3.89062 3 O2.4 4.86562 3.53743 -2.93948 -1.88354 3 O12.4 4.97008 4.22755 -2.31412 1.22795 3 O3.4 4.97344 -2.47894 4.31371 -0.27913 2 C2.2 4.98308 -0.24223 4.14114 2.83161 3 O5.2 5.02252 -3.04383 -3.79441 -1.41454 4 H4.2 5.06591 3.29063 -3.69415 -1.33890 4 H6.4 5.12519 -4.66264 0.63698 2.05071 1 Ca3.2 5.13336 1.45976 -2.30040 4.39239 1 Ca1.4 5.16874 3.15626 0.56837 4.15790 2 C1.4 5.25102 -3.64711 1.48294 -3.50484 3 O9.3 5.27109 -0.84094 -1.24545 -5.06311 4 H5.3 5.28142 -0.59414 -3.77331 -3.64856 3 O6.3 5.28231 -1.65171 -4.66254 1.92287 1 Ca2.3 5.30706 -1.79522 0.61428 4.96729 3 O7.2 5.31734 2.27602 4.03717 2.66015 4 H3.3 5.34373 1.18645 -4.56913 -2.54416 3 O4.2 5.36259 -0.07952 -4.60660 -2.80059 2 C2.3 5.39170 -0.46434 1.93784 -5.06563 3 O4.3 5.44347 -0.59414 -3.77331 3.91584 3 O6.4 5.47034 -3.62518 -3.34901 2.44582 3 O7.3 5.50816 1.05117 1.92623 5.09841 4 H2.3 5.55059 -5.51638 -0.90823 -0.19062 2 C3.3 5.59389 -1.64440 2.98012 4.44434 1 Ca2.4 5.59797 -0.83271 5.07628 -2.21133 3 O5.3 5.59929 -3.64711 1.48294 4.05956 3 O9.4 5.65514 3.62426 4.36912 -0.19062 2 C3.4 5.67986 -3.31805 -1.20429 -4.55125 3 O8.4 5.75966 -3.08314 0.63487 4.85231 2 C3.5 5.78392 -4.91309 2.96323 1.22795 3 O3.5 5.86746 4.13157 -3.30362 -2.54164 4 H5.4 5.86888 1.36378 0.56679 -5.69350 1 Ca1.5 5.88193 2.99813 -5.05992 -0.07564 3 O7.4 5.88195 5.22845 -1.19268 2.57694 4 H2.4 5.94977 -5.00907 1.97373 -2.54164 4 H5.5 5.95368 -0.83271 -5.47842 -2.21133 3 O5.4 5.96627 5.99626 0.11399 -0.02269 3 O4.4 5.99739 -4.72845 -2.27718 -2.99222 1 Ca3.3 6.04129 -3.14438 -5.16336 -0.02269 3 O4.5 6.04549 4.41219 3.00017 -2.99222 1 Ca3.4 6.11734 0.13620 3.05295 -5.32206 2 C2.4 6.13705 -6.14251 0.21743 -0.07564 3 O7.5 6.14682 0.45703 2.36425 5.71112 3 O10.3 6.19802 0.87385 -6.11223 -0.59860 1 Ca2.5 6.20332 -5.85001 1.58320 -1.33890 4 H6.5 6.20659 -3.91219 4.08467 2.57694 4 H2.5 6.21534 -3.14438 5.39134 -0.02269 3 O4.6 6.24133 2.99813 5.49478 -0.07564 3 O7.6 6.25996 2.87016 4.51741 3.25017 3 O11.3 6.26166 -0.24223 4.14114 -4.73279 3 O5.5 6.29341 4.70194 4.15644 0.49169 3 O8.5 6.29492 -3.23579 4.38020 3.18966 3 O10.4 6.31113 -5.96884 -1.82069 -0.98337 3 O9.5 6.31735 5.51546 1.92834 2.44582 3 O7.7 6.33410 -4.95423 -3.77858 1.18257 4 H6.6 6.34196 -5.60321 2.33787 -1.88354 3 O12.5 6.35683 -1.65171 5.89216 1.92287 1 Ca2.6 6.41429 -2.96339 -2.24393 -5.23356 2 C3.6 6.41927 6.09681 1.48294 -1.41454 4 H4.3 6.43203 -2.00180 -3.24557 5.18161 4 H3.4 6.43351 1.71570 -0.42377 6.19524 3 O2.5 6.44238 4.08587 0.68078 5.04293 3 O1.2 6.52602 2.63250 -3.19807 -5.04293 3 O1.2 6.52602 -0.03199 -1.82332 6.27089 3 O3.6 6.53066 0.18281 1.66764 6.32384 4 H1.3 6.54258 6.19735 -1.82596 -1.12710 3 O6.5 6.55833 -5.71290 -3.24557 -0.02017 4 H5.6 6.57049 -0.07952 5.94810 -2.80059 2 C2.5 6.57492 -1.34733 -6.45737 0.31014 3 O5.6 6.60371 1.18645 5.98557 -2.54416 3 O4.7 6.61116 0.35648 6.57030 0.66819 3 O10.5 6.61380 5.43868 -0.31136 -3.76203 4 H1.4 6.62035 -0.07952 -4.60660 4.76381 2 C2.6 6.62729 5.43868 -0.31136 3.80237 4 H1.5 6.64336 -1.94696 -2.17955 -6.02631 3 O9.6 6.69757 -3.80616 -0.19210 5.53462 3 O8.6 6.71981 -2.47894 -6.24099 -0.27913 2 C2.7 6.72109 6.66170 -0.96364 -0.27913 2 C2.8 6.73682 0.56215 -0.74886 6.67937 2 C1.5 6.74468 2.27602 4.03717 -4.90425 4 H3.5 6.74765 2.32172 5.21402 3.62839 4 H4.4 6.76326 4.47800 -4.64037 2.05071 1 Ca3.5 6.76690 5.90485 -0.89715 3.18966 3 O10.6 6.77097 -1.70016 1.34045 -6.45748 4 H4.5 6.81075 2.32172 -5.34068 3.62839 4 H4.6 6.86137 2.87016 4.51741 -4.31423 3 O11.4 6.87440 1.09688 6.68113 1.28091 4 H1.6 6.89067 1.18645 -4.56913 5.02024 3 O4.8 6.89111 2.14165 -1.50035 -6.41209 3 O2.6 6.92478 2.32172 5.21402 -3.93601 4 H4.7 6.93315 -5.24581 4.49366 -0.65056 1 Ca1.6 6.93792 -4.72845 -2.27718 4.57218 1 Ca3.6 6.96050 -5.73118 -3.94218 0.63793 3 O12.6 6.98528 -3.23579 4.38020 -4.37474 3 O10.7 6.98533 1.11516 3.08197 -6.17003 3 O6.6 6.98651 -6.14068 2.94054 1.63643 2 C1.6 7.00233 -0.24223 -6.41356 2.83161 3 O5.7 7.01502 4.41219 3.00017 4.57218 1 Ca3.7 7.02661 2.32172 -5.34068 -3.93601 4 H4.8 7.02890 -2.71477 -2.97115 5.77164 3 O11.5 7.03630 2.99996 -2.33681 -5.92797 2 C1.7 7.04281 6.42587 2.30620 -1.79276 3 O11.6 7.05864 -6.27048 -0.75994 3.25017 3 O11.7 7.10352 -3.62518 -3.34901 -5.11858 3 O7.8 7.11039 3.62426 -6.18558 -0.19062 2 C3.7 7.17168 6.44415 -3.30890 0.13868 4 H3.6 7.24535 -3.70196 4.96599 -3.76203 4 H1.7 7.24696 -4.66264 0.63698 -5.51369 1 Ca3.8 7.24891 6.17724 3.03342 2.33084 2 C3.8 7.26587 -3.70196 4.96599 3.80237 4 H1.8 7.26798 -6.50813 2.07928 2.52147 3 O1.3 7.28265 -5.05477 -4.59657 -2.52147 3 O1.3 7.28265 4.13157 -3.30362 5.02276 4 H5.7 7.29465 3.53743 -2.93948 5.68086 3 O12.7 7.30932 0.43875 7.30385 0.05547 4 H2.6 7.31723 5.22845 -1.19268 -4.98746 4 H2.7 7.32352 -5.00907 1.97373 5.02276 4 H5.8 7.36305 2.27602 -6.51753 2.66015 4 H3.7 7.39830 5.90485 -0.89715 -4.37474 3 O10.8 7.40341 -2.57766 1.21379 -6.83570 3 O11.8 7.40570 -0.83271 5.07628 5.35307 3 O5.8 7.42411 2.87016 -6.03729 3.25017 3 O11.9 7.43305 1.09688 -3.87357 -6.28349 4 H1.9 7.46258 -6.86462 -1.24018 2.66015 4 H3.8 7.46575 -2.17182 -0.87710 7.09364 1 Ca3.9 7.47033 -1.65171 -4.66254 -5.64153 1 Ca2.7 7.50295 5.49352 -3.79441 -3.50484 3 O9.7 7.54058 -3.91219 4.08467 -4.98746 4 H2.8 7.54086 -3.04383 6.76029 -1.41454 4 H4.9 7.54767 0.00000 0.00000 7.56440 3 O1.4 7.56440 0.00000 0.00000 -7.56440 3 O1.4 7.56440 -0.07952 5.94810 4.76381 2 C2.9 7.62103 5.33448 5.08525 -2.02978 3 O8.7 7.64437 -6.27048 -0.75994 -4.31423 3 O11.10 7.64912 -3.23579 -6.17450 3.18966 3 O10.9 7.66607 1.11516 -7.47273 1.39437 3 O6.7 7.68307 -3.70196 -5.58871 -3.76203 4 H1.10 7.68707 4.47800 5.91433 2.05071 1 Ca3.10 7.69657 -0.83271 -5.47842 5.35307 3 O5.9 7.70466 -3.70196 -5.58871 3.80237 4 H1.11 7.70690 5.82259 4.07306 3.01315 3 O8.8 7.71825 -0.59414 6.78139 -3.64856 3 O6.8 7.72349 -6.81892 -0.06333 3.62839 4 H4.10 7.72443 3.29063 6.86055 -1.33890 4 H6.7 7.72581 6.56298 -4.06356 0.72870 3 O11.11 7.75346 7.48892 0.61481 1.92287 1 Ca2.8 7.75625 5.51546 1.92834 -5.11858 3 O7.9 7.76780 -2.94329 -7.10331 -1.12710 3 O6.9 7.77112 4.18641 1.49877 -6.38183 4 H6.8 7.77818 7.13884 2.03178 -2.38279 4 H3.9 7.79544 5.49352 -3.79441 4.05956 3 O9.8 7.81386 0.13620 -7.50175 2.24234 2 C2.10 7.83090 3.40946 1.33517 -6.92647 3 O12.8 7.83473 3.17180 -7.09804 -0.98337 3 O9.9 7.83642 -3.04383 -3.79441 6.14986 4 H4.11 7.84112 -0.59414 6.78139 3.91584 3 O6.10 7.85329 -6.81892 -0.06333 -3.93601 4 H4.12 7.87361 -2.94329 3.45139 6.43730 3 O6.11 7.87489 7.79331 -1.18002 0.31014 3 O5.10 7.88824 1.18645 5.98557 5.02024 3 O4.9 7.90174 5.33448 -5.46945 -2.02978 3 O8.9 7.90516 -2.00180 7.30913 -2.38279 4 H3.10 7.94407 3.29063 -3.69415 6.22550 4 H6.9 7.95184 4.70194 -6.39826 0.49169 3 O8.10 7.95536 2.87016 -6.03729 -4.31423 3 O11.12 7.95608 4.22755 -2.31412 -6.33645 3 O3.7 7.96102 0.35648 -3.98440 -6.89621 3 O10.10 7.97247 3.89483 -0.78369 6.91384 1 Ca1.7 7.97402 -0.24223 -6.41356 -4.73279 3 O5.11 7.97445 7.19368 3.09780 1.53809 3 O9.10 7.98193 -3.91219 -6.47003 2.57694 4 H2.9 7.98794 END -------------------------------------------------------------------------------------------------- 90deg - O8 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 5.0 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O2 0.00000 0.85831 -0.83646 0.48412 2 C1.1 1.29257 0.49085 -1.69772 1.36916 3 O1.1 2.23557 2.08589 -0.81377 0.07564 3 O3.1 2.24029 -0.77787 2.06714 0.71859 1 Ca1.1 2.32261 -1.04477 -2.37322 0.12859 4 H1.1 2.59620 1.75317 0.71666 -1.80287 1 Ca1.2 2.61488 -1.70290 -1.75050 -1.09684 4 H2.1 2.67716 -1.57950 0.75149 -2.03735 2 C1.2 2.68521 0.71937 0.90718 2.52147 3 O2.1 2.77457 -0.42595 1.07658 -2.52147 3 O2.1 2.77457 -2.14165 1.50035 -1.15231 3 O1.2 2.85754 -1.78517 -2.48405 -0.48412 3 O10.1 3.09705 1.26781 2.83552 -0.51438 3 O12.1 3.14835 -2.37017 0.58737 2.00709 3 O12.2 3.16087 -2.98259 0.25490 1.34898 4 H5.1 3.28338 -2.17364 -0.32297 -2.44582 3 O3.2 3.28802 -0.68189 -0.80005 3.24008 1 Ca1.3 3.40635 3.08679 0.30767 1.42463 4 H2.2 3.41358 1.14898 -2.19379 -2.49121 4 H6.1 3.51269 2.04476 2.99912 0.03026 4 H6.2 3.62997 1.39578 -1.43913 -3.03585 3 O12.3 3.63808 1.01461 2.06872 3.00559 2 C1.3 3.78716 0.85648 -3.55957 -1.22795 3 O7.1 3.86160 1.28609 3.53213 -1.17248 4 H5.2 3.93760 2.33635 -3.14002 0.89840 1 Ca3.1 4.01564 -2.90032 1.17843 2.55172 4 H6.3 4.03880 0.38116 3.12050 2.59711 3 O3.3 4.07772 -4.08861 -0.67919 0.38578 3 O9.1 4.16255 3.76320 0.60320 2.03735 3 O10.2 4.32161 3.85461 1.61434 -1.17500 3 O4.1 4.34105 3.29703 1.18899 2.65006 4 H1.2 4.39396 -1.95884 3.16799 -2.39287 4 H1.3 4.42708 -0.68189 -0.80005 -4.32432 1 Ca1.4 4.45025 -2.73579 -2.27295 2.76353 3 O6.1 4.50422 -2.60600 3.43819 1.34646 3 O4.2 4.51944 1.98992 -1.80327 -3.69395 4 H5.3 4.56693 0.18007 -3.84033 2.47608 4 H4.1 4.57291 -4.31347 0.62326 -1.62307 1 Ca3.2 4.65068 4.05570 -0.32561 -2.27941 3 O6.2 4.66374 1.94421 2.18113 -3.67378 3 O1.3 4.69403 -1.02649 4.58232 0.24206 3 O6.3 4.70212 1.98992 -1.80327 3.87045 4 H5.4 4.71083 4.52005 0.53671 -1.43144 2 C2.1 4.77157 4.30250 -1.80855 -1.01363 4 H3.1 4.77596 -3.84181 2.84080 -0.04539 4 H4.2 4.77825 1.94421 2.18113 3.89062 3 O1.4 4.86562 -0.95520 -3.06878 -3.69647 3 O4.3 4.89834 1.39578 -1.43913 4.52855 3 O12.4 4.95248 3.37381 3.42869 1.29351 3 O7.2 4.98114 3.35187 -2.29406 2.90725 3 O9.2 4.99499 -3.79336 -3.16219 0.77056 1 Ca2.1 4.99828 -0.95520 -3.06878 3.86793 3 O4.4 5.02898 0.72851 -4.53694 2.09786 3 O11.1 5.05129 -1.26781 -4.61188 -1.75091 1 Ca2.2 5.09337 -2.00546 4.55330 1.09003 2 C2.2 5.09338 1.48261 -4.68523 -1.34293 2 C3.1 5.09441 -1.09048 3.42658 -3.61830 4 H2.3 5.10125 1.01461 2.06872 -4.55881 2 C1.4 5.10801 4.42133 -2.56321 -0.42361 3 O11.2 5.12812 -0.42595 1.07658 5.04293 3 O2.2 5.17413 0.71937 0.90718 -5.04293 3 O2.2 5.17413 -1.68462 3.86460 -3.00559 3 O10.3 5.17751 0.13437 -5.01718 1.50784 4 H3.2 5.24058 -2.22118 -3.10625 3.61150 2 C2.3 5.25598 -5.10505 -0.74358 1.17853 2 C3.2 5.29182 -1.09048 3.42658 3.94610 4 H2.4 5.33875 -4.71931 2.71414 -0.42361 3 O11.3 5.46058 1.03015 4.95701 -2.13568 3 O9.3 5.49494 -2.22118 -3.10625 -3.95290 2 C2.4 5.49617 2.56029 -4.89791 -0.66062 3 O8.1 5.56606 -2.17364 -0.32297 5.11858 3 O3.4 5.57036 3.95515 2.98329 -2.56685 4 H4.3 5.57960 1.14898 -2.19379 5.07319 4 H6.4 5.64537 -2.38388 -4.91321 1.67930 3 O5.1 5.71337 -4.14345 -1.74522 -3.53510 4 H3.3 5.71934 5.65166 0.32034 -0.84217 3 O5.2 5.72303 0.13437 5.53752 1.50784 4 H3.4 5.74071 -5.45970 0.29606 1.86084 3 O8.2 5.77570 -1.57950 0.75149 5.52705 2 C1.5 5.79723 5.34727 2.11516 0.77056 1 Ca2.3 5.80181 5.29883 -2.43655 -0.04539 4 H4.4 5.83236 -3.93687 2.11463 -3.74942 3 O7.3 5.83342 -4.85642 -1.47080 -2.94507 3 O11.4 5.86699 -3.93687 2.11463 3.81498 3 O7.4 5.87577 0.38116 3.12050 -4.96729 3 O3.5 5.87850 -2.90032 1.17843 -5.01268 4 H6.5 5.90995 -2.73579 -2.27295 -4.80087 3 O6.4 5.97489 -2.97436 -3.97807 -3.36364 3 O5.3 5.99882 3.19282 -3.96909 -3.18209 3 O8.3 6.00613 3.29703 1.18899 -4.91434 4 H1.4 6.03613 -4.14345 -1.74522 4.02930 4 H3.5 6.03732 -4.83814 3.46880 -1.01363 4 H3.6 6.03884 -1.02649 -5.97238 0.24206 3 O6.5 6.06478 1.75317 0.71666 5.76153 1 Ca1.5 6.06485 -2.37017 0.58737 -5.55731 3 O12.5 6.07013 1.03015 -5.59769 -2.13568 3 O9.4 6.07918 2.27053 4.50052 3.41987 1 Ca3.3 6.09143 -3.48898 -4.95701 -0.84217 3 O5.4 6.11999 3.35187 -2.29406 -4.65715 3 O9.5 6.17955 4.03559 4.53377 1.17853 2 C3.3 6.18304 -5.76683 -1.84866 1.29351 3 O7.5 6.19250 1.48261 5.86947 -1.34293 2 C3.4 6.20099 -1.68462 3.86460 4.55881 3 O10.4 6.20934 -5.18548 -2.29406 -2.56685 4 H4.5 6.22420 3.91585 -3.14213 3.70000 2 C3.5 6.23674 2.56029 5.65679 -0.66062 3 O8.4 6.24426 -1.26781 5.94282 -1.75091 1 Ca2.4 6.32378 3.91585 -3.14213 -3.86440 2 C3.6 6.33565 5.35459 -0.79688 3.29203 1 Ca2.5 6.33593 -2.38388 5.64149 1.67930 3 O5.5 6.35053 -1.95884 3.16799 5.17153 4 H1.5 6.37322 0.18007 -3.84033 -5.08832 4 H4.6 6.37742 0.72851 6.01776 2.09786 3 O11.5 6.41445 -2.00546 -6.00140 1.09003 2 C2.5 6.42081 0.49085 -1.69772 -6.19524 3 O1.5 6.44238 4.28422 3.80655 -2.94507 3 O11.6 6.44343 3.68094 -4.98129 1.86084 3 O8.5 6.46725 -2.97436 -3.97807 4.20076 3 O5.6 6.50525 2.27053 4.50052 -4.14453 1 Ca3.4 6.52589 -5.28603 -3.66301 -1.17500 3 O4.5 6.53761 -6.58035 0.37944 -0.66062 3 O8.6 6.62430 -3.48898 5.59769 -0.84217 3 O5.7 6.64954 4.05570 -0.32561 5.28499 3 O6.6 6.66978 3.76320 0.60320 -5.52705 3 O10.5 6.71371 3.19282 -3.96909 4.38231 3 O8.7 6.71956 -3.78605 4.48047 3.29203 1 Ca2.6 6.72653 -5.22479 2.13522 3.70000 2 C3.7 6.74889 -4.62059 -4.74064 -1.43144 2 C2.6 6.77293 -5.22479 2.13522 -3.86440 2 C3.8 6.84041 5.05203 4.59816 0.38578 3 O9.6 6.84214 -4.85642 -1.47080 4.61933 3 O11.7 6.86194 -5.94781 1.30826 -3.18209 3 O8.8 6.87122 3.08679 0.30767 -6.13977 4 H2.5 6.87894 5.35459 -0.79688 -4.27237 1 Ca2.7 6.89636 -2.98259 0.25490 -6.21542 4 H5.5 6.89871 4.82717 -4.65409 -1.62307 1 Ca3.5 6.89902 -1.70290 -1.75050 6.46756 4 H2.6 6.91328 6.53464 -1.83916 1.34646 3 O4.6 6.92077 -2.14165 1.50035 6.41209 3 O1.6 6.92478 3.68094 5.57341 1.86084 3 O8.9 6.93361 6.75676 0.36414 1.67930 3 O5.8 6.97183 3.95515 2.98329 4.99755 4 H4.7 7.03695 4.99719 3.53213 -3.53510 4 H3.7 7.06716 -5.78877 2.98329 2.90725 3 O9.7 7.13175 0.72851 -4.53694 -5.46654 3 O11.8 7.14126 6.16627 1.29928 -3.36364 3 O5.9 7.14319 5.20377 -3.16272 -3.74942 3 O7.6 7.15123 0.85648 6.99513 -1.22795 3 O7.7 7.15355 0.18007 6.71437 2.47608 4 H4.8 7.15865 0.85831 -0.83646 -7.08028 2 C1.6 7.18100 5.20377 -3.16272 3.81498 3 O7.8 7.18582 -6.80429 2.13733 0.89840 1 Ca3.6 7.18844 -0.77787 2.06714 -6.84581 1 Ca1.6 7.19328 1.28609 -7.02257 -1.17248 4 H5.6 7.23500 7.13518 -0.72405 1.09003 2 C2.7 7.25419 -3.78605 4.48047 -4.27237 1 Ca2.8 7.25686 2.27053 -6.05418 3.41987 1 Ca3.7 7.31463 0.85648 -3.55957 6.33645 3 O7.9 7.31810 4.99719 3.53213 4.02930 4 H3.8 7.32688 4.03559 -6.02093 1.17853 2 C3.9 7.34347 4.28422 3.80655 4.61933 3 O11.9 7.36088 -4.31347 0.62326 5.94133 1 Ca3.8 7.36844 -5.37744 -4.67415 2.03735 3 O10.6 7.41048 1.28609 3.53213 6.39192 4 H5.7 7.41529 1.03015 4.95701 5.42872 3 O9.8 7.42322 -7.09588 -2.27823 0.03026 4 H6.6 7.45270 -5.08494 4.95174 -2.27941 3 O6.7 7.45466 -5.94781 1.30826 4.38231 3 O8.10 7.50284 -1.68462 -6.69010 -3.00559 3 O10.7 7.52522 -1.26781 -4.61188 5.81349 1 Ca2.9 7.52818 -5.18548 -2.29406 4.99755 4 H4.9 7.55827 -4.62059 5.81406 -1.43144 2 C2.8 7.56321 0.00000 0.00000 7.56440 3 O2.3 7.56440 0.00000 0.00000 -7.56440 3 O2.3 7.56440 -2.60600 3.43819 -6.21794 3 O4.7 7.56803 6.16627 1.29928 4.20076 3 O5.10 7.57347 6.40485 3.00440 2.76353 3 O6.8 7.59510 -5.84361 -4.08836 2.65006 4 H1.6 7.60824 3.85461 1.61434 6.38940 3 O4.8 7.63469 4.52005 0.53671 6.13296 2 C2.9 7.63755 2.27053 -6.05418 -4.14453 1 Ca3.9 7.68020 -2.60600 -7.11651 1.34646 3 O4.9 7.69733 1.26781 2.83552 7.05002 3 O12.6 7.70391 -1.78517 -2.48405 7.08028 3 O10.8 7.71282 -6.87010 -0.77683 3.41987 1 Ca3.10 7.71345 2.33635 -3.14002 -6.66600 1 Ca3.11 7.73006 4.82717 5.90061 -1.62307 1 Ca3.12 7.79443 -7.65803 0.59212 -1.34293 2 C3.10 7.79740 2.08589 -0.81377 -7.48876 3 O3.6 7.81631 5.05203 -5.95654 0.38578 3 O9.9 7.81999 2.33635 7.41468 0.89840 1 Ca3.13 7.82580 2.04476 -7.55558 0.03026 4 H6.7 7.82744 1.26781 -7.71918 -0.51438 3 O12.7 7.83949 7.18180 -2.10936 -2.39287 4 H1.7 7.85834 1.03015 -5.59769 5.42872 3 O9.10 7.86551 0.13437 -5.01718 -6.05656 4 H3.9 7.86588 -1.04477 -2.37322 -7.43581 4 H1.8 7.87496 -3.78605 -6.07423 3.29203 1 Ca2.10 7.87832 7.35547 2.79330 -0.48412 3 O10.9 7.88288 0.38116 -7.43420 2.59711 3 O3.7 7.88401 6.24031 -4.09892 2.55172 4 H6.8 7.89012 -5.45970 0.29606 -5.70356 3 O8.11 7.90105 -5.08494 -5.60296 -2.27941 3 O6.9 7.90224 3.37381 3.42869 -6.27089 3 O7.10 7.90333 1.48261 -4.68523 6.22147 2 C3.11 7.92819 -6.05384 -4.96968 1.42463 4 H2.7 7.96093 2.08589 -0.81377 7.64004 3 O3.8 7.96137 -2.97436 6.57663 -3.36364 3 O5.11 7.96323 3.19282 6.58561 -3.18209 3 O8.12 7.98060 3.37381 -7.12601 1.29351 3 O7.11 7.98973 END -------------------------------------------------------------------------------------------------- 90deg - O9 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 211 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O3 0.00000 0.59414 1.07447 0.40848 2 C1.1 1.29396 0.47074 -1.42752 1.34898 4 H2.1 2.01970 0.03199 1.82332 1.29351 3 O1.1 2.23578 1.74769 1.39955 -0.07564 3 O2.1 2.24029 1.49175 -0.47707 -1.87849 1 Ca1.1 2.44574 -2.13982 0.94623 0.82275 1 Ca3.1 2.48015 -1.96981 -1.42225 -1.08927 4 H3.1 2.66260 0.38848 -2.16107 1.96170 3 O10.1 2.94439 -2.68278 -1.14782 -0.49925 3 O11.1 2.96041 -0.72668 1.50141 -2.56685 4 H6.1 3.06121 -0.56215 -1.94998 -2.35505 3 O6.1 3.10881 -0.04753 -2.78327 -1.50708 2 C2.1 3.16547 -0.19652 0.91034 -3.11149 3 O12.1 3.24788 1.21845 -2.74581 -1.25065 3 O4.1 3.25395 -1.76323 2.43761 -1.30360 3 O7.1 3.27876 2.17364 0.32297 2.44582 3 O2.2 3.28802 -1.91496 -0.35622 2.83161 3 O9.1 3.43686 1.12887 -2.05025 2.57442 4 H1.1 3.47930 0.21480 3.49097 0.05295 4 H1.2 3.49797 -3.01184 -1.97109 -0.12103 4 H4.1 3.60153 3.56942 -1.11616 -0.59002 3 O12.2 3.78612 3.32262 -1.87082 -0.04539 4 H6.2 3.81338 -0.80072 -3.65509 -0.91781 3 O5.1 3.85269 -0.80895 0.57787 -3.76959 4 H5.1 3.89848 -0.80895 0.57787 3.79481 4 H5.2 3.92287 1.08317 3.74956 -1.17248 4 H2.2 4.07519 2.89301 1.23015 -2.59711 3 O2.3 4.07772 3.92682 1.03964 0.64295 1 Ca1.2 4.11268 -3.05115 2.45819 -1.41858 2 C3.1 4.16708 -3.77417 1.63123 -0.73627 3 O8.1 4.17700 1.39578 2.39011 3.16442 1 Ca1.3 4.20409 3.03195 -0.51349 2.92994 2 C1.2 4.24747 0.48902 4.18758 -0.55977 3 O10.2 4.25303 -1.66817 3.16377 2.40044 4 H4.2 4.30747 0.90584 -4.28890 0.69492 1 Ca2.1 4.43826 -2.54567 3.03711 2.02222 3 O11.2 4.44903 3.18825 2.39170 -2.11299 2 C1.3 4.51109 -0.19652 0.91034 4.45291 3 O12.3 4.54926 -1.61972 -2.83921 3.21638 1 Ca2.2 4.58582 4.16356 -1.48030 -1.24813 4 H5.3 4.59177 3.03012 -3.23660 1.21787 3 O7.2 4.59787 -3.28606 0.61903 -3.25773 3 O8.2 4.66843 -2.93140 -0.42060 3.62436 2 C3.2 4.68038 -3.11239 -3.34003 1.27082 3 O4.2 4.73896 2.66450 -1.37475 -3.74942 3 O1.2 4.80079 -4.40670 0.70242 1.78520 3 O8.3 4.80618 -2.66450 3.79178 1.43219 4 H3.2 4.85060 2.66450 -1.37475 3.81498 3 O1.3 4.85217 -2.93140 -0.42060 -3.94004 2 C3.3 4.92889 4.11786 2.50410 -1.22795 3 O1.4 4.97344 4.25954 -0.49079 2.52147 3 O3.1 4.97417 2.55481 3.44347 -2.52147 3 O3.1 4.97417 2.35371 -3.51735 -2.64250 4 H4.3 4.98944 -4.69646 -0.45385 -1.69871 1 Ca3.2 5.01481 3.44145 3.15849 1.93144 3 O12.4 5.05471 -1.31534 -4.63404 1.60365 3 O5.2 5.07702 -1.91496 -0.35622 -4.73279 3 O9.2 5.11794 -2.44695 -4.41767 1.01439 2 C2.2 5.15096 1.39578 2.39011 -4.39998 1 Ca1.4 5.19814 -0.72668 1.50141 4.99755 4 H6.3 5.26856 3.45973 3.85510 1.27334 4 H5.4 5.33413 -0.43235 3.76117 -3.77211 3 O4.3 5.34436 -0.43235 3.76117 3.79229 3 O4.4 5.35861 -3.61512 3.30626 -2.21133 3 O9.3 5.37498 -1.61241 4.80344 -1.82655 1 Ca2.3 5.38602 -3.59318 -1.52568 3.73934 3 O7.3 5.40567 -1.61972 -2.83921 -4.34802 1 Ca2.4 5.43966 -3.28606 0.61903 4.30667 3 O8.4 5.45241 -3.59318 -1.52568 -3.82506 3 O7.4 5.46533 1.12887 -2.05025 -4.98998 4 H1.3 5.51161 3.03195 -0.51349 -4.63446 2 C1.4 5.56189 2.17364 0.32297 -5.11858 3 O2.4 5.57036 -0.56215 -1.94998 5.20935 3 O6.2 5.59069 -5.48438 0.91509 1.10289 2 C3.4 5.66853 1.14715 4.90530 2.68788 3 O6.3 5.70987 -0.21023 -4.59024 -3.43928 3 O5.3 5.73961 3.65626 -4.36226 1.10289 2 C3.5 5.79775 -3.66997 -3.76539 -2.46852 4 H1.4 5.80865 -4.92223 -1.95526 2.47608 4 H6.4 5.84657 -5.02278 -2.77325 -1.22795 3 O1.5 5.86746 2.89301 1.23015 4.96729 3 O2.5 5.87850 1.49175 -0.47707 5.68591 1 Ca1.5 5.89767 4.21840 3.32209 2.47608 4 H6.5 5.91288 2.90215 -4.21396 -3.02072 3 O11.3 5.94178 -5.93684 0.00264 0.31014 3 O9.4 5.94494 -5.68091 -1.42225 1.27334 4 H5.5 5.99307 0.38848 -2.16107 -5.60270 3 O10.3 6.01759 0.16819 4.87627 3.53585 2 C2.3 6.02566 -2.91129 5.27471 0.16642 3 O6.4 6.02710 -2.91129 -5.27999 0.16642 3 O6.5 6.03172 -0.21023 -4.59024 4.12512 3 O5.4 6.17504 3.20379 -5.27471 0.31014 3 O9.5 6.17924 3.20379 5.27999 0.31014 3 O9.6 6.18375 5.47067 1.51196 -2.46852 4 H1.5 6.18933 -4.63065 2.46030 3.34422 1 Ca3.3 6.21931 -3.20379 -4.35118 -3.08123 3 O10.4 6.22021 6.22934 -0.00264 0.16642 3 O6.6 6.23157 -1.61241 -5.75126 -1.82655 1 Ca2.5 6.24605 5.52552 -1.97109 -2.21133 3 O9.7 6.26949 -1.31534 5.92066 1.60365 3 O5.5 6.27344 -1.66817 3.16377 -5.16396 4 H4.4 6.28162 4.50999 -2.81705 3.34422 1 Ca3.4 6.28169 0.16819 4.87627 -4.02855 2 C2.4 6.32736 2.30801 -4.69420 -3.61074 4 H3.3 6.35609 1.14715 -5.64940 2.68788 3 O6.7 6.36054 0.90584 6.26580 0.69492 1 Ca2.6 6.36896 -5.69919 -2.11886 1.93144 3 O12.5 6.37972 -4.97708 3.79705 -1.24813 4 H5.6 6.38332 0.47074 -1.42752 -6.21542 4 H2.3 6.39459 0.48902 -6.36712 -0.55977 3 O10.5 6.41036 6.02825 1.93732 1.27082 3 O4.5 6.45817 5.26044 0.63064 -3.69395 4 H2.4 6.45873 2.35371 -3.51735 4.92190 4 H4.5 6.49129 5.36647 -3.64612 -0.73627 3 O8.5 6.52957 0.03199 1.82332 -6.27089 3 O1.6 6.53066 -6.11052 2.04075 1.21787 3 O7.5 6.55639 2.30801 -4.69420 3.95366 4 H3.4 6.55697 5.26044 0.63064 3.87045 4 H2.5 6.56127 2.55481 3.44347 5.04293 3 O3.2 6.61934 4.25954 -0.49079 -5.04293 3 O3.2 6.61934 -0.04753 -2.78327 6.05732 2 C2.5 6.66633 -2.44695 6.13703 1.01439 2 C2.6 6.68429 0.16819 -5.67843 3.53585 2 C2.7 6.69142 -4.63065 2.46030 -4.22018 1 Ca3.5 6.73096 -5.81802 3.40653 -0.04539 4 H6.6 6.74209 -5.21382 -4.23771 0.64295 1 Ca1.6 6.74948 5.93684 0.92617 -3.08123 3 O10.6 6.75262 3.18825 2.39170 5.45141 2 C1.5 6.75300 4.44418 4.82350 -1.69871 1 Ca3.6 6.77514 4.50999 -2.81705 -4.22018 1 Ca3.7 6.78864 6.47614 -1.48557 1.43219 4 H3.5 6.79695 -2.54567 3.03711 -5.54218 3 O11.4 6.81324 4.73394 -4.57493 1.78520 3 O8.6 6.82108 6.69369 0.85968 1.01439 2 C2.8 6.82448 2.90215 -4.21396 4.54368 3 O11.5 6.84288 6.08949 -2.81916 -1.41858 2 C3.6 6.85871 -0.21023 5.96446 -3.43928 3 O5.6 6.88822 -1.96981 -1.42225 6.47513 4 H3.6 6.91594 -5.95238 -2.88565 -2.11299 2 C1.6 6.94425 -1.76323 2.43761 6.26080 3 O7.6 6.94612 0.16819 -5.67843 -4.02855 2 C2.9 6.96434 6.12880 3.30626 -0.12103 4 H4.6 6.96478 -5.57122 4.16119 -0.59002 3 O12.6 6.97869 1.08317 -6.80514 -1.17248 4 H2.6 6.98984 1.21845 -2.74581 6.31375 3 O4.6 6.99196 -0.80072 6.89961 -0.91781 3 O5.7 7.00629 1.14715 4.90530 -4.87652 3 O6.8 7.01130 -6.23849 1.06339 -3.02072 3 O11.6 7.01243 -3.20379 -4.35118 4.48317 3 O10.7 7.02110 0.21480 -7.06373 0.05295 4 H1.6 7.06720 -3.88020 -4.64671 -3.69395 4 H2.7 7.09176 -2.13982 0.94623 -6.74165 1 Ca3.8 7.13610 -3.88020 -4.64671 3.87045 4 H2.8 7.18528 6.59497 -2.24024 2.02222 3 O11.7 7.25270 -0.21023 5.96446 4.12512 3 O5.8 7.25504 -3.61512 3.30626 5.35307 3 O9.8 7.25644 2.30801 5.86050 -3.61074 4 H3.7 7.26015 0.59414 1.07447 -7.15592 2 C1.7 7.26049 3.65626 6.19244 1.10289 2 C3.7 7.27536 -4.88110 4.78656 2.52147 3 O3.3 7.28657 -6.58583 -1.83388 -2.52147 3 O3.3 7.28657 -3.05115 2.45819 6.14582 2 C3.8 7.28857 -4.40670 0.70242 -5.77920 3 O8.7 7.30148 3.44145 3.15849 -5.63296 3 O12.7 7.31778 -3.66997 -3.76539 5.09588 4 H1.7 7.32222 -4.92223 -1.95526 -5.08832 4 H6.7 7.34455 4.21840 3.32209 -5.08832 4 H6.8 7.39745 2.30801 5.86050 3.95366 4 H3.8 7.43665 4.44418 -5.73120 -1.69871 1 Ca3.9 7.44869 1.08317 3.74956 6.39192 4 H2.9 7.48926 -6.78692 1.76000 -2.64250 4 H4.7 7.49284 5.93684 0.92617 4.48317 3 O10.8 7.49685 -4.69646 -0.45385 5.86569 1 Ca3.10 7.52788 1.14715 -5.64940 -4.87652 3 O6.9 7.55064 0.00000 0.00000 7.56440 3 O3.4 7.56440 0.00000 0.00000 -7.56440 3 O3.4 7.56440 2.90215 6.34074 -3.02072 3 O11.8 7.59948 -0.80072 -3.65509 6.64659 3 O5.9 7.62745 5.47067 1.51196 5.09588 4 H1.8 7.62773 -3.20379 6.20352 -3.08123 3 O10.9 7.63165 -2.68278 -1.14782 7.06515 3 O11.9 7.64403 3.45973 -6.69960 1.27334 4 H5.7 7.64694 -1.61241 4.80344 5.73785 1 Ca2.7 7.65479 -1.31534 -4.63404 -5.96075 3 O5.10 7.66387 5.54745 3.75167 3.73934 3 O7.7 7.67019 6.45786 4.12953 -0.49925 3 O11.10 7.68155 -2.66450 3.79178 -6.13221 4 H3.9 7.68642 4.16356 -1.48030 6.31627 4 H5.8 7.70856 5.54745 3.75167 -3.82506 3 O7.8 7.71235 3.03012 -3.23660 -6.34653 3 O7.9 7.74181 -6.83263 0.58315 -3.61074 4 H3.10 7.74999 7.52823 -0.47391 -1.82655 1 Ca2.8 7.76113 -3.11239 -3.34003 -6.29358 3 O4.7 7.77509 -0.43235 -6.79353 -3.77211 3 O4.8 7.78254 -6.23849 1.06339 4.54368 3 O11.11 7.79067 -0.43235 -6.79353 3.79229 3 O4.9 7.79233 1.74769 1.39955 7.48876 3 O2.6 7.81631 4.73394 5.97977 1.78520 3 O8.8 7.83292 2.35371 7.03735 -2.64250 4 H4.8 7.87699 -6.24763 -4.04720 -2.59711 3 O2.7 7.88401 3.56942 -1.11616 6.97438 3 O12.8 7.91382 -6.83263 0.58315 3.95366 4 H3.11 7.91557 -0.04753 7.77143 -1.50708 2 C2.10 7.91635 5.52552 -1.97109 5.35307 3 O9.9 7.94178 -3.11239 7.21467 1.27082 3 O4.10 7.95948 4.11786 2.50410 6.33645 3 O1.7 7.96102 1.74769 1.39955 -7.64004 3 O2.8 7.96137 2.55481 -7.11123 -2.52147 3 O3.5 7.96583 -3.77417 1.63123 6.82813 3 O8.9 7.97049 -3.88020 5.90799 -3.69395 4 H2.10 7.97531 END -------------------------------------------------------------------------------------------------- 90deg - O10 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O4 0.00000 0.66544 -1.07763 -0.25643 2 C2.1 1.29223 0.10055 1.36894 -1.39185 4 H4.1 1.95483 1.79705 -1.29401 0.33283 3 O5.1 2.23933 0.20109 -1.93995 -1.10440 3 O6.1 2.24133 -2.10143 -0.89768 -0.62787 1 Ca1.1 2.36982 1.49267 0.50082 1.94556 1 Ca2.1 2.50282 -1.80985 1.38478 1.20526 4 H6.1 2.57794 0.42961 2.19221 -1.77007 3 O11.1 2.85018 -2.58680 1.22118 0.66062 3 O12.1 2.93585 -0.76781 -1.30667 2.59963 4 H2.1 3.00916 -0.48080 1.81435 2.46852 3 O7.1 3.10107 -1.91039 0.56679 -2.49877 3 O1.1 3.19605 2.31167 -0.31506 -2.18863 3 O5.2 3.19893 -2.56852 1.91779 0.00252 4 H5.1 3.20550 1.14258 1.91779 -2.36009 4 H3.1 3.24861 -1.76871 -2.42811 1.25065 3 O3.1 3.25395 -0.09141 -1.01114 3.21235 3 O10.1 3.36897 0.44789 -3.42289 0.16137 4 H3.2 3.45584 1.19742 2.98381 1.56079 3 O9.1 3.57394 0.18098 2.91943 2.35354 2 C3.1 3.75433 3.50086 1.17896 0.69088 3 O10.2 3.75810 -0.55758 -0.42535 -3.73934 4 H1.1 3.80453 -0.55758 -0.42535 3.82506 4 H1.2 3.88882 3.58313 1.91251 0.07817 4 H2.2 4.06234 4.01822 -0.94887 -0.57590 1 Ca2.2 4.16871 3.06486 0.55676 -2.77790 2 C2.2 4.17373 1.49998 -2.41122 -3.09737 1 Ca2.3 4.20210 -2.99630 -2.45080 1.65913 2 C1.1 4.21152 2.90215 -1.25020 2.85430 3 O5.3 4.25823 -1.29431 4.04245 0.51438 3 O8.1 4.27566 0.56672 -4.17755 0.75140 3 O11.2 4.28225 -2.45883 -3.05347 -1.86084 3 O12.2 4.33962 -3.85461 -1.61434 1.17500 3 O2.1 4.34105 0.97256 4.28626 -0.44806 1 Ca3.1 4.41800 -1.58407 2.88618 -2.96953 1 Ca3.2 4.43367 -2.84000 0.45438 -3.38381 2 C1.2 4.44097 1.44422 -4.05089 1.12962 4 H4.2 4.44652 -0.09141 -1.01114 -4.35205 3 O10.3 4.46890 -2.82446 3.34267 -0.96068 3 O9.2 4.48039 -4.28056 -0.53776 -1.34646 3 O2.2 4.51944 4.24126 1.28978 1.30360 4 H1.3 4.62073 3.28058 -2.33839 2.26503 2 C2.3 4.62176 -1.86469 -3.41761 -2.51895 4 H5.2 4.63705 2.55024 1.39005 -3.62587 3 O6.2 4.64574 3.11239 3.34003 -1.27082 3 O3.2 4.73896 -2.70563 -3.80814 -1.31621 4 H6.2 4.85332 -2.37200 4.25513 -0.16793 2 C3.2 4.87449 2.55024 1.39005 3.93853 3 O6.3 4.89367 -3.13524 -0.70716 3.69647 3 O2.3 4.89834 -0.17367 3.95907 3.03585 3 O8.2 4.99207 -4.63248 0.45280 1.89360 1 Ca1.2 5.02499 -3.13524 -0.70716 -3.86793 3 O2.4 5.02898 2.68004 -3.45350 2.52147 3 O4.1 5.04649 4.33083 0.59423 -2.52147 3 O4.1 5.04649 3.60141 -3.02709 -1.83058 3 O10.4 5.04821 4.25954 -2.30937 1.41706 3 O6.4 5.04826 -2.84000 0.45438 4.18059 2 C1.3 5.07439 3.32719 -3.72370 -1.21787 4 H1.4 5.13997 -0.76781 -1.30667 -4.96477 4 H2.3 5.19094 2.30344 3.91790 2.52399 4 H5.3 5.19869 -0.50274 -3.90841 -3.48215 3 O9.3 5.25868 1.49998 -2.41122 4.46703 1 Ca2.4 5.29323 -3.47344 1.50616 3.77211 3 O3.3 5.34436 -3.47344 1.50616 -3.79229 3 O3.4 5.35861 -3.36375 -3.31206 2.54416 3 O1.2 5.36259 -0.66178 4.97126 -2.00709 3 O8.3 5.40183 -1.51826 -4.75436 2.07340 1 Ca3.3 5.40445 -0.48080 1.81435 -5.09588 3 O7.2 5.43057 -1.91039 0.56679 5.06563 3 O1.3 5.44347 0.06124 -4.75648 -2.68940 2 C3.3 5.46449 -5.43411 -0.86285 -0.86234 2 C1.4 5.56935 1.34916 -4.77706 -2.57442 3 O7.3 5.59179 -1.58407 2.88618 4.59487 1 Ca3.4 5.65262 1.14258 1.91779 5.20431 4 H3.3 5.66288 2.90215 -1.25020 -4.71010 3 O5.4 5.67191 -0.50274 -3.90841 4.08225 3 O9.4 5.67390 3.06486 0.55676 4.78650 2 C2.4 5.71086 -4.94509 1.81224 -2.44330 4 H2.4 5.80584 3.70653 4.41450 -0.86234 2 C1.5 5.82836 1.49267 0.50082 -5.61884 1 Ca2.5 5.83525 2.31167 -0.31506 5.37577 3 O5.5 5.86020 -4.88110 2.96798 1.41706 3 O6.5 5.88576 4.19555 -3.46511 -2.44330 4 H2.5 5.96484 -0.66178 -5.58344 -2.00709 3 O8.4 5.97002 0.18098 2.91943 -5.21086 2 C3.4 5.97569 -2.99813 -5.17391 -0.05295 3 O7.4 5.98005 -5.99626 -0.11399 0.02269 3 O1.4 5.99739 -0.17367 3.95907 -4.52855 3 O8.5 6.01766 -4.53650 -2.41439 -3.14931 1 Ca1.3 6.02721 -3.72024 3.92318 2.68284 4 H3.4 6.03566 3.14438 5.16336 0.02269 3 O1.5 6.04549 2.91586 4.25038 3.18209 3 O12.3 6.05753 -5.81345 1.55365 -1.21787 4 H1.5 6.13948 6.14251 0.10344 -0.05295 3 O7.5 6.14361 -2.99813 5.38079 -0.05295 3 O7.6 6.15991 5.42040 -1.35417 2.68284 4 H3.5 6.19775 0.42961 2.19221 5.79433 3 O11.3 6.21004 3.14438 -5.39134 0.02269 3 O1.6 6.24133 -5.53923 2.25026 -1.83058 3 O10.5 6.25282 4.60414 2.86296 -3.14931 1 Ca1.4 6.26999 -3.12610 4.40342 3.27286 3 O11.4 6.31461 0.10055 1.36894 6.17255 4 H4.3 6.32333 -1.51826 5.80034 2.07340 1 Ca3.5 6.34413 0.97256 -6.26844 -0.44806 1 Ca3.6 6.35924 -1.86469 -3.41761 5.04545 4 H5.4 6.37289 0.06124 5.79822 -2.68940 2 C3.5 6.39187 0.56672 6.37715 0.75140 3 O11.5 6.44622 -4.89938 -3.98757 1.30360 4 H1.6 6.45012 -6.02825 -1.93732 -1.27082 3 O3.5 6.45817 1.34916 5.77764 -2.57442 3 O7.7 6.46754 -5.55751 -3.36484 0.07817 4 H2.6 6.49724 5.28603 3.66301 1.17500 3 O2.5 6.53761 2.38571 4.84144 3.72673 4 H6.3 6.55894 5.46610 -0.17732 3.65108 4 H4.4 6.57572 5.77688 1.96529 2.54416 3 O1.7 6.61116 2.38571 4.84144 -3.83767 4 H6.4 6.62260 3.28058 -2.33839 -5.29937 2 C2.5 6.65684 -1.29431 -6.51225 0.51438 3 O8.6 6.65952 4.33083 0.59423 5.04293 3 O4.2 6.67386 2.68004 -3.45350 -5.04293 3 O4.2 6.67386 6.31618 -1.93468 -0.96068 3 O9.5 6.67533 5.46610 -0.17732 -3.91332 4 H4.5 6.72486 6.43501 1.46921 -1.31621 4 H6.5 6.73055 -5.12241 4.32848 -0.57590 1 Ca2.6 6.73101 -2.37200 -6.29957 -0.16793 2 C3.6 6.73344 0.20109 -1.93995 6.46000 3 O6.6 6.74799 -1.80985 1.38478 -6.35914 4 H6.6 6.75513 1.44422 6.50381 1.12962 4 H4.6 6.75731 2.91586 4.25038 -4.38231 3 O12.4 6.76555 -4.53650 -2.41439 4.41509 1 Ca1.5 6.77511 2.30344 3.91790 -5.04041 4 H5.5 6.78687 1.19742 2.98381 -6.00361 3 O9.6 6.81031 0.06124 -4.75648 4.87500 2 C3.7 6.81128 6.76864 -1.02222 -0.16793 2 C3.8 6.84746 4.50816 -4.82455 1.89360 1 Ca1.6 6.86917 -3.36375 -3.31206 -5.02024 3 O1.8 6.89111 -3.12610 4.40342 -4.29154 3 O11.6 6.89782 6.01454 -0.87393 3.27286 3 O11.7 6.90290 4.86008 4.73959 -1.34646 3 O2.6 6.92077 -2.45883 -3.05347 5.70356 3 O12.5 6.92099 -5.86006 2.93896 2.26503 2 C2.6 6.93601 6.14434 2.82655 1.65913 2 C1.6 6.96383 -1.76871 -2.42811 -6.31375 3 O3.6 6.99196 4.60414 2.86296 4.41509 1 Ca1.7 6.99197 -5.63977 -4.09839 0.69088 3 O10.6 7.00580 1.34916 -4.77706 4.98998 3 O7.8 7.03850 -2.99630 -2.45080 -5.90527 2 C1.7 7.06091 -6.22477 -1.02697 3.18209 3 O12.6 7.06599 0.44789 7.13181 0.16137 4 H3.6 7.14768 -6.46060 1.82385 2.52147 3 O4.3 7.17103 -4.80980 -4.68312 -2.52147 3 O4.3 7.17103 3.70653 -6.14020 -0.86234 2 C1.8 7.22385 2.38571 -5.71326 3.72673 4 H6.7 7.22644 -0.17367 -6.59563 3.03585 3 O8.7 7.26284 -3.67454 5.10003 3.65108 4 H4.7 7.26932 6.68181 2.22388 -1.86084 3 O12.7 7.28388 2.38571 -5.71326 -3.83767 4 H6.8 7.28427 -3.72024 3.92318 -4.88156 4 H3.7 7.28431 -2.10143 -0.89768 6.93653 1 Ca1.8 7.30324 -4.63248 0.45280 -5.67080 1 Ca1.9 7.33641 -4.94509 1.81224 5.12110 4 H2.7 7.34600 6.57212 -3.35956 0.00252 4 H5.6 7.38102 -2.70563 6.74656 -1.31621 4 H6.9 7.38708 -3.67454 5.10003 -3.91332 4 H4.8 7.40450 -6.83720 -1.35945 2.52399 4 H5.7 7.41390 3.60141 -3.02709 5.73382 3 O10.7 7.41688 0.66544 -1.07763 7.30797 2 C2.7 7.41691 5.42040 -1.35417 -4.88156 4 H3.8 7.41917 -1.51826 -4.75436 -5.49100 1 Ca3.7 7.42025 6.01454 -0.87393 -4.29154 3 O11.8 7.44014 2.30344 -6.63680 2.52399 4 H5.8 7.46481 4.19555 -3.46511 5.12110 4 H2.8 7.47230 -2.58680 1.22118 -6.90378 3 O12.8 7.47295 -0.66178 4.97126 5.55731 3 O8.8 7.48566 -0.50274 6.64629 -3.48215 3 O9.7 7.52006 -3.67454 -5.45467 3.65108 4 H4.9 7.52237 4.50816 5.73015 1.89360 1 Ca1.10 7.53285 1.79705 -1.29401 -7.23157 3 O5.6 7.56303 0.00000 0.00000 7.56440 3 O4.4 7.56440 0.00000 0.00000 -7.56440 3 O4.4 7.56440 -4.28056 -0.53776 6.21794 3 O2.7 7.56803 0.06124 5.79822 4.87500 2 C3.9 7.57554 -3.85461 -1.61434 -6.38940 3 O2.8 7.63469 -3.12610 -6.15128 3.27286 3 O11.9 7.63691 2.91586 -6.30432 3.18209 3 O12.9 7.64019 -3.67454 -5.45467 -3.91332 4 H4.10 7.65308 4.24126 1.28978 -6.26080 4 H1.7 7.67134 -6.22477 -1.02697 -4.38231 3 O12.10 7.68161 3.32719 6.83100 -1.21787 4 H1.8 7.69519 4.86008 -5.81511 -1.34646 3 O2.9 7.69733 -6.75493 -0.43591 3.72673 4 H6.10 7.72707 6.55384 -4.05617 0.66062 3 O12.11 7.73574 1.44422 -4.05089 -6.43478 4 H4.11 7.73964 1.34916 5.77764 4.98998 3 O7.9 7.75250 3.11239 3.34003 6.29358 3 O3.7 7.77509 -6.75493 -0.43591 -3.83767 4 H6.11 7.78119 5.66720 -3.77119 3.77211 3 O3.8 7.78254 5.66720 -3.77119 -3.79229 3 O3.9 7.79233 -1.86469 7.13709 -2.51895 4 H5.9 7.79488 -2.70563 -3.80814 6.24819 4 H6.12 7.80143 3.50086 1.17896 -6.87352 3 O10.8 7.80328 -2.82446 -7.21203 -0.96068 3 O9.8 7.80473 -0.50274 6.64629 4.08225 3 O9.9 7.81606 1.19742 -7.57089 1.56079 3 O9.10 7.82229 4.25954 -2.30937 -6.14734 3 O6.7 7.82730 -7.69642 1.22646 1.12962 4 H4.12 7.87496 5.77688 1.96529 -5.02024 3 O1.9 7.90174 -0.66178 -5.58344 5.55731 3 O8.9 7.90547 7.62238 0.52299 2.07340 1 Ca3.8 7.91664 7.27595 1.85974 -2.51895 4 H5.10 7.92106 -2.82446 3.34267 6.60372 3 O9.11 7.92213 0.66544 -1.07763 -7.82083 2 C2.8 7.92272 -6.23849 4.02715 2.85430 3 O5.7 7.95510 3.11239 -7.21467 -1.27082 3 O3.10 7.95948 7.84632 -1.23490 0.51438 3 O8.10 7.95955 0.18098 -7.63527 2.35354 2 C3.10 7.99182 2.68004 7.10120 2.52147 3 O4.5 7.99797 -4.80980 5.87158 -2.52147 3 O4.5 7.99797 END -------------------------------------------------------------------------------------------------- 90deg - O11 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O5 0.00000 -1.13161 0.21637 -0.58927 2 C2.1 1.29406 -1.79705 1.29401 -0.33283 3 O4.1 2.23933 -1.59596 -0.64595 -1.43724 3 O6.1 2.24276 2.22118 0.34514 -0.90874 1 Ca2.1 2.42457 -0.30438 1.79483 1.61273 1 Ca2.2 2.43207 -1.34916 -2.12888 -0.17146 4 H3.1 2.52622 1.48353 -1.04439 1.93220 2 C2.2 2.65047 1.10510 0.04380 2.52147 3 O5.1 2.75336 0.51462 0.97895 -2.52147 3 O5.1 2.75336 2.46249 -1.01536 1.08423 3 O6.2 2.87582 -0.35283 -2.75689 0.79678 4 H4.1 2.89133 1.70381 2.47297 0.35805 3 O10.1 3.02436 -1.23033 -2.88354 0.41856 3 O11.1 3.16287 0.88299 -2.15949 2.18863 3 O4.2 3.19893 1.53014 -2.42969 -1.55070 4 H1.1 3.26334 1.80436 -1.73308 -2.16342 3 O10.2 3.30752 -2.56486 -0.01267 2.26680 4 H2.1 3.42302 -1.88846 0.28287 2.87951 3 O10.3 3.45512 -1.69650 2.66295 -1.72468 4 H4.2 3.59777 -0.29707 -1.11721 -3.43020 1 Ca2.3 3.61977 1.78608 3.20652 -0.25467 4 H2.2 3.67923 2.44421 2.58379 0.97076 4 H1.2 3.68680 1.26781 1.85077 -3.11073 2 C2.3 3.83527 -3.56576 -1.13410 0.91781 3 O3.1 3.85269 -3.89848 0.39633 -0.96070 1 Ca1.1 4.03462 -0.65447 3.21180 -2.69293 4 H3.2 4.24215 2.53378 1.88824 -2.85430 3 O4.3 4.25823 2.39850 -2.17110 -2.77613 4 H2.3 4.26303 -0.29707 -1.11721 4.13420 1 Ca2.4 4.29278 -1.36744 3.48622 -2.10290 3 O11.2 4.29486 -2.35463 0.86865 3.49223 4 H1.3 4.30052 3.62335 -0.06016 2.35001 4 H3.3 4.31912 1.34733 -4.09733 -0.31014 3 O1.1 4.32431 -2.27785 3.10836 2.13568 3 O7.1 4.40586 -0.59963 4.27782 1.22795 3 O9.1 4.49079 0.75319 2.68406 3.60570 3 O6.3 4.55769 -0.44789 -3.48305 -2.90725 3 O7.2 4.55899 -3.60690 2.67878 0.87243 4 H6.1 4.57676 4.34546 1.39744 -0.38578 3 O7.3 4.58090 2.71111 -3.53055 1.56076 1 Ca1.2 4.71708 4.51913 -0.64067 -1.29351 3 O9.2 4.74407 -2.35463 0.86865 -4.07217 4 H1.4 4.78345 0.75319 2.68406 -3.95870 3 O6.4 4.84178 -1.73581 -3.46247 -3.02223 2 C3.1 4.91280 -1.61606 4.21344 2.02070 2 C3.2 4.94449 1.26781 1.85077 4.45367 2 C2.4 4.98676 4.97159 0.27178 -0.50076 2 C3.3 5.00414 -3.70744 1.86079 -2.83161 3 O1.2 5.02252 -1.88846 0.28287 -4.68489 3 O10.4 5.05909 -4.38385 2.51519 0.32779 3 O12.1 5.06475 3.66905 1.11669 3.31825 4 H4.3 5.07146 1.31534 4.63404 -1.60365 3 O3.2 5.07702 -3.31531 -3.46036 1.74057 1 Ca3.1 5.09852 -4.25588 -1.75947 -2.19368 3 O12.2 5.10103 -0.82449 -4.97443 -0.78090 1 Ca3.2 5.10240 -3.66174 -2.12361 -2.85178 4 H5.1 5.10399 -4.79335 -1.15680 1.32629 2 C1.1 5.10622 -2.29978 -2.61440 3.74942 3 O9.3 5.11686 4.21749 0.42008 2.94003 3 O11.3 5.15824 0.51462 0.97895 5.04293 3 O5.2 5.16279 1.10510 0.04380 -5.04293 3 O5.2 5.16279 -2.29978 -2.61440 -3.81498 3 O9.4 5.16509 4.77507 -2.06555 -0.33031 4 H5.2 5.21315 1.90948 -4.84619 -1.19518 2 C1.2 5.34417 -4.50268 -2.51413 -1.64904 4 H6.2 5.41427 -4.36557 3.21180 -0.33031 4 H5.3 5.42982 -2.45883 -4.28943 -2.33992 3 O8.1 5.46994 4.75679 -2.76216 0.32779 3 O12.3 5.51036 3.97983 3.25929 2.21133 3 O1.3 5.59929 0.58866 -4.41925 3.39389 4 H6.3 5.60311 4.63796 2.76322 -1.64904 4 H6.4 5.64494 2.53378 1.88824 4.71010 3 O4.4 5.67191 0.50639 5.21191 2.19115 4 H5.4 5.67641 -0.82449 5.58027 -0.78090 1 Ca3.3 5.69465 3.06303 -4.52111 -1.67930 3 O2.1 5.71337 3.66905 1.11669 -4.24615 4 H4.4 5.72178 -5.65166 -0.32034 0.84217 3 O2.2 5.72303 3.87015 -2.47719 3.43928 3 O3.3 5.73961 2.39850 -2.17110 4.78827 4 H2.4 5.77875 0.50639 -5.34279 2.19115 4 H5.5 5.79681 -0.44789 -3.48305 4.65715 3 O7.4 5.83278 0.88299 -2.15949 -5.37577 3 O4.5 5.86020 1.11881 -5.01032 2.84926 3 O12.4 5.87140 -0.65447 3.21180 4.87147 4 H3.4 5.87156 -2.56486 -0.01267 -5.29760 4 H2.5 5.88585 1.48353 -1.04439 -5.63220 2 C2.5 5.91720 1.80436 -1.73308 5.40098 3 O10.5 5.95230 -5.16080 -2.01806 2.21133 3 O1.4 5.96627 -1.73581 -3.46247 4.54217 2 C3.4 5.96934 -4.93229 0.58684 3.36364 3 O2.3 5.99882 6.04927 0.05911 0.18155 3 O8.2 6.05229 -3.09136 -5.21824 0.18155 3 O8.3 6.06791 0.58866 -4.41925 -4.17051 4 H6.5 6.10487 2.80709 4.15697 -3.48215 1 Ca1.3 6.10618 3.48898 4.95701 0.84217 3 O2.4 6.11999 4.34729 4.12055 1.32629 2 C1.3 6.13489 1.90948 5.70851 -1.19518 2 C1.4 6.13691 -3.09136 5.33646 0.18155 3 O8.4 6.16987 3.87015 -2.47719 -4.12512 3 O3.4 6.17504 5.53374 -2.59857 0.87243 4 H6.6 6.17543 -4.79518 -3.87991 -0.38578 3 O7.5 6.18031 -4.63705 1.74839 -3.71664 2 C1.5 6.19455 -0.30438 1.79483 -5.95167 1 Ca2.5 6.22386 -1.97072 5.25307 2.70301 3 O8.5 6.22775 -1.97072 -5.30163 2.70301 3 O8.6 6.26875 4.21749 0.42008 -4.62437 3 O11.4 6.27284 1.31534 -5.92066 -1.60365 3 O3.5 6.27344 -4.63705 1.74839 3.84776 2 C1.6 6.27410 -3.70744 1.86079 4.73279 3 O1.5 6.29341 -3.38112 4.18019 -3.30236 1 Ca3.4 6.30964 1.11881 5.54438 2.84926 3 O12.5 6.33326 -3.66174 -2.12361 4.71262 4 H5.6 6.33457 5.82533 1.81699 1.74057 1 Ca3.5 6.34551 3.62335 -0.06016 -5.21439 4 H3.5 6.34997 -6.07761 0.75624 -1.67930 3 O2.5 6.35053 -1.59596 -0.64595 6.12716 3 O6.5 6.36447 4.88476 3.51788 -2.19368 3 O12.6 6.40692 -0.59963 -6.27688 1.22795 3 O9.5 6.42391 2.80709 4.15697 4.08225 1 Ca1.4 6.46722 -4.93229 0.58684 -4.20076 3 O2.6 6.50525 -4.16905 -5.00557 -0.50076 2 C3.5 6.53356 1.34733 6.45737 -0.31014 3 O1.6 6.60371 -1.36744 3.48622 5.46150 3 O11.5 6.62205 -1.69650 2.66295 5.83972 4 H4.5 6.63865 3.48898 -5.59769 0.84217 3 O2.7 6.64954 -2.27785 3.10836 -5.42872 3 O7.6 6.65744 1.53014 -2.42969 6.01370 4 H1.5 6.66403 -4.62151 4.63668 -1.29351 3 O9.6 6.67310 5.75952 -1.09716 -3.30236 1 Ca3.6 6.72915 4.50359 -3.52896 -3.71664 2 C1.7 6.82271 -6.42952 1.74680 1.56076 1 Ca1.5 6.84296 -1.61606 -6.34126 2.02070 2 C3.6 6.84883 -3.38112 4.18019 4.26204 1 Ca3.7 6.86082 -5.27049 2.80016 3.43928 3 O3.6 6.88822 4.50359 -3.52896 3.84776 2 C1.8 6.89501 5.47890 3.15374 -2.85178 4 H5.7 6.93521 -4.16905 5.54913 -0.50076 2 C3.7 6.95878 1.11881 -5.01032 -4.71514 3 O12.7 6.97048 3.06303 6.03359 -1.67930 3 O2.8 6.97183 2.46249 -1.01536 -6.48017 3 O6.6 7.00624 5.57488 4.14325 0.91781 3 O3.7 7.00629 5.43320 -3.41656 -2.83161 3 O1.7 7.01502 2.22118 0.34514 6.65566 1 Ca2.6 7.02500 0.58866 6.13545 3.39389 4 H6.7 7.03625 -1.13161 0.21637 6.97513 2 C2.6 7.06964 -4.25588 -1.75947 5.37072 3 O12.8 7.07481 -2.45883 6.26527 -2.33992 3 O8.7 7.12564 4.20835 -4.69051 3.36364 3 O2.9 7.14319 -1.61606 4.21344 -5.54370 2 C3.8 7.14824 6.68181 0.98792 -2.33992 3 O8.8 7.14827 -2.45883 -4.28943 5.22448 3 O8.9 7.19307 5.24216 -4.88102 -0.96070 1 Ca1.6 7.22686 5.75952 -1.09716 4.26204 1 Ca3.8 7.24850 -5.27049 2.80016 -4.12512 3 O3.8 7.25504 -6.69643 -2.69356 0.97076 4 H1.6 7.28285 -6.33355 -1.12038 -3.48215 1 Ca1.7 7.31399 -0.35283 -2.75689 -6.76762 4 H4.6 7.31612 -7.23116 0.43116 -1.19518 2 C1.9 7.34193 1.11881 5.54438 -4.71514 3 O12.9 7.36373 -1.97072 5.25307 -4.86139 3 O8.10 7.42372 3.97983 3.25929 -5.35307 3 O1.8 7.42411 0.58866 6.13545 -4.17051 4 H6.8 7.44200 -1.97072 -5.30163 -4.86139 3 O8.11 7.45815 2.71111 -3.53055 -6.00364 1 Ca1.8 7.47386 2.44421 2.58379 -6.59364 4 H1.7 7.49174 -1.36744 -7.06848 -2.10290 3 O11.6 7.50037 0.50639 5.21191 -5.37325 4 H5.8 7.50281 6.86279 -2.16899 2.13568 3 O7.7 7.50757 -4.92315 -4.85727 2.94003 3 O11.7 7.51494 -3.31531 -3.46036 -5.82383 1 Ca3.9 7.54204 -1.79705 1.29401 7.23157 3 O4.6 7.56303 0.00000 0.00000 7.56440 3 O5.3 7.56440 0.00000 0.00000 -7.56440 3 O5.3 7.56440 1.78608 -7.34818 -0.25467 4 H2.6 7.56642 4.20835 -4.69051 -4.20076 3 O2.10 7.57347 0.50639 -5.34279 -5.37325 4 H5.9 7.59431 -6.33355 -1.12038 4.08225 1 Ca1.9 7.61800 -4.62151 -5.91802 -1.29351 3 O9.7 7.61935 -3.56576 -1.13410 -6.64659 3 O3.9 7.62745 -5.47159 -4.16066 3.31825 4 H4.7 7.63283 -7.35456 -2.07083 -0.25467 4 H2.7 7.64478 -0.44789 7.07165 -2.90725 3 O7.8 7.65904 7.16992 -0.02428 2.70301 3 O8.12 7.66254 1.31534 4.63404 5.96075 3 O3.10 7.66387 -0.59963 4.27782 -6.33645 3 O9.8 7.66876 -3.89848 0.39633 6.60370 1 Ca1.10 7.67880 2.71111 7.02415 1.56076 1 Ca1.11 7.68927 -5.16080 -2.01806 -5.35307 3 O1.9 7.70466 4.51913 -0.64067 6.27089 3 O9.9 7.75610 -1.23033 7.67116 0.41856 3 O11.8 7.78046 5.24216 5.67368 -0.96070 1 Ca1.12 7.78420 -1.23033 -2.88354 -7.14584 3 O11.9 7.80330 2.80709 -6.39773 -3.48215 1 Ca1.13 7.80616 1.70381 2.47297 -7.20635 3 O10.6 7.80705 -1.34916 -2.12888 7.39294 4 H3.6 7.81076 -0.35283 7.79781 0.79678 4 H4.8 7.84635 -4.50268 -2.51413 5.91536 4 H6.9 7.84770 -0.65447 -7.34290 -2.69293 4 H3.7 7.84847 7.52457 -1.06391 2.02070 2 C3.9 7.86348 4.34729 -6.43415 1.32629 2 C1.10 7.87757 5.47890 3.15374 4.71262 4 H5.10 7.88500 -7.79331 1.18002 -0.31014 3 O1.10 7.88824 -1.73581 7.09223 -3.02223 2 C3.10 7.90232 -6.74213 3.10625 -2.77613 4 H2.8 7.92541 -3.38112 -6.37451 -3.30236 1 Ca3.10 7.93549 -5.51729 5.21719 2.35001 4 H3.8 7.94871 -4.79335 -1.15680 -6.23811 2 C1.11 7.95163 -6.60685 -3.38911 -2.85430 3 O4.7 7.95510 -7.43682 -2.80438 0.35805 3 O10.7 7.95607 4.20835 5.86419 3.36364 3 O2.11 7.96323 5.43320 -3.41656 4.73279 3 O1.11 7.97445 -6.67815 4.26199 1.08423 3 O6.7 7.99611 END -------------------------------------------------------------------------------------------------- 90deg - O12 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREOHLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 213 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O6 0.00000 -0.97896 -0.02903 0.84797 2 C2.1 1.29548 1.16086 0.95520 1.26578 4 H3.1 1.96525 -1.57950 -1.14413 1.10440 3 O4.1 2.24133 -1.35738 1.05916 1.43724 3 O5.1 2.24276 -0.24131 1.36050 -1.99297 1 Ca2.1 2.42510 0.24863 -2.51519 0.47653 1 Ca1.1 2.57197 -2.46249 1.01536 -1.08423 3 O5.2 2.87582 2.31258 -1.05019 -1.41454 4 H5.1 2.90721 1.75500 1.43544 1.85580 3 O11.1 2.92993 2.29430 -1.74680 -0.75644 3 O12.1 2.98116 1.40766 -1.46183 2.35505 3 O3.1 3.10881 -0.93235 -1.41433 -2.63493 4 H1.1 3.13249 2.05664 0.37469 -2.37774 3 O9.1 3.16604 2.50911 1.28715 -1.58499 2 C3.1 3.23490 1.20656 2.13205 2.23402 4 H4.1 3.31546 -2.81532 -1.74153 -0.28745 4 H4.2 3.32288 -0.65813 -0.71772 -3.24765 3 O10.1 3.39050 1.88297 2.41280 -1.47002 3 O7.1 3.39531 3.07125 -1.58321 -0.21180 4 H6.1 3.46179 -1.11516 -3.08197 -1.39437 3 O1.1 3.56180 -0.01828 3.59915 -0.11347 4 H1.2 3.60099 -0.75867 3.48833 -0.72618 3 O10.2 3.64299 3.58679 1.07447 -0.90269 3 O8.1 3.85154 -0.06398 -1.15574 3.70403 4 H2.1 3.88068 -2.76687 2.81019 0.52850 1 Ca2.2 3.97895 -0.06398 -1.15574 -3.86037 4 H2.2 4.03017 -2.75956 -0.10185 3.04997 1 Ca2.3 4.11434 -3.59410 1.23173 -1.67350 2 C2.2 4.15154 -3.81165 -1.11352 -1.25569 4 H3.2 4.16477 -3.69282 -1.86818 -0.66567 3 O11.2 4.19167 2.04110 -2.51360 2.76353 2 C1.1 4.25692 -0.65813 -0.71772 4.31675 3 O10.3 4.42522 3.36284 2.83235 0.65634 1 Ca3.1 4.44541 -0.67641 4.22188 -1.33890 4 H2.3 4.48045 -0.55301 -3.83083 -2.27941 2 C1.2 4.49185 0.60054 -3.50574 -2.76353 3 O2.1 4.50422 -1.87383 -3.40389 2.30966 4 H6.2 4.52021 -1.94787 1.99431 -3.60570 3 O5.3 4.55769 -1.34367 -3.99495 1.76503 3 O12.2 4.56951 3.29703 -0.08180 3.17780 1 Ca3.2 4.57991 -1.19468 2.86613 3.36944 2 C2.3 4.58204 0.07130 2.90360 3.62587 3 O4.2 4.64574 1.74586 -3.67515 2.27941 3 O2.2 4.66374 4.40030 -1.15363 1.05145 3 O7.2 4.66895 1.51735 4.27465 1.12710 3 O1.2 4.67390 1.02649 -4.58232 -0.24206 3 O2.3 4.70212 -1.70930 3.69942 2.52147 3 O6.1 4.79220 -4.05844 0.36941 -2.52147 3 O6.1 4.79220 -1.94787 1.99431 3.95870 3 O5.4 4.84178 -1.95610 -4.32743 1.10692 4 H5.2 4.87629 -4.35094 1.29823 1.79528 3 O10.4 4.88254 0.07130 2.90360 -3.93853 3 O4.3 4.89367 -4.25954 2.30937 -1.41706 3 O4.4 5.04826 4.70743 0.99109 1.61878 3 O8.2 5.07569 2.17547 3.77858 -2.73327 4 H6.3 5.14598 5.06209 -0.04855 0.93647 2 C3.2 5.14821 2.77967 -3.86566 -2.04493 1 Ca1.2 5.18186 -0.93235 -1.41433 4.92947 4 H1.3 5.21241 -1.19468 2.86613 -4.19496 2 C2.4 5.21916 -2.91038 -2.46769 3.57292 3 O7.3 5.22738 -5.02735 1.00270 1.18257 4 H2.4 5.26100 2.97071 -2.40119 3.64856 3 O1.3 5.28231 -2.75956 -0.10185 -4.51443 1 Ca2.4 5.29204 2.97071 -2.40119 -3.91584 3 O1.4 5.47034 -3.28697 -3.95907 -1.86513 1 Ca3.3 5.47331 1.88480 5.13592 0.24206 2 C1.3 5.47619 3.29703 -0.08180 -4.38660 1 Ca3.4 5.48811 -2.91038 -2.46769 -3.99148 3 O7.4 5.52193 1.40766 -1.46183 -5.20935 3 O3.2 5.59069 2.05664 0.37469 5.18666 3 O9.2 5.59210 -4.76227 -1.59904 2.66519 3 O9.3 5.68677 -4.81712 1.88401 2.40800 4 H1.4 5.70549 -1.14715 -4.90530 -2.68788 3 O3.3 5.70987 -0.24131 1.36050 5.57143 1 Ca2.5 5.74021 1.88480 -5.41878 0.24206 2 C1.4 5.74232 2.04110 -2.51360 -4.80087 2 C1.5 5.79074 4.21932 2.00328 -3.42415 3 O8.3 5.79142 1.20656 2.13205 -5.33038 4 H4.3 5.86638 4.88110 -2.96798 -1.41706 3 O4.5 5.88576 4.98165 -1.59904 -2.80891 4 H4.4 5.93833 -4.19830 -2.44711 3.45794 2 C3.3 5.96417 0.60054 -3.50574 4.80087 3 O2.4 5.97489 0.34460 5.17233 2.99802 1 Ca1.3 5.98831 4.32352 -3.39334 2.40800 4 H1.5 6.00050 3.11239 5.15861 -0.16642 3 O3.4 6.02710 -6.02825 -0.11874 -0.16642 3 O3.5 6.03172 4.11329 -4.27465 1.18257 4 H2.5 6.04899 1.02649 5.97238 -0.24206 3 O2.5 6.06478 6.07852 0.01583 0.14372 3 O9.4 6.08024 -3.06211 -5.26152 0.14372 3 O9.5 6.08940 2.42227 4.53324 -3.27791 3 O12.3 6.09609 -3.06211 5.29318 0.14372 3 O9.6 6.11678 1.75500 1.43544 -5.70860 3 O11.3 6.14236 0.34460 -5.38237 2.99802 1 Ca1.4 6.17064 -4.15899 3.67831 -2.80891 4 H4.5 6.22231 3.11239 -5.39609 -0.16642 3 O3.6 6.23157 4.21932 2.00328 4.14025 3 O8.4 6.24159 5.31071 -0.77577 -3.18713 3 O11.4 6.24206 5.85366 1.31828 -1.86513 1 Ca3.5 6.28347 3.01641 4.16911 3.62839 4 H5.3 6.29646 -5.77780 -2.44500 0.65634 1 Ca3.6 6.30807 4.37837 3.67831 2.66519 3 O9.7 6.30899 -1.14715 5.64940 -2.68788 3 O3.7 6.36054 -4.19830 -2.44711 -4.10646 2 C3.4 6.36216 -1.35738 1.05916 -6.12716 3 O5.5 6.36447 -4.74034 4.12372 1.05145 3 O7.5 6.37035 -4.43321 -4.28626 1.61878 3 O8.5 6.37541 5.44782 3.40917 -0.66567 3 O11.5 6.46098 -3.11696 4.22716 -3.77716 4 H3.3 6.46925 -3.11696 4.22716 3.78724 4 H3.4 6.47514 1.16086 0.95520 -6.29862 4 H3.5 6.47554 3.01641 4.16911 -3.93601 4 H5.4 6.47861 4.78969 -3.97912 1.79528 3 O10.5 6.48056 -4.05844 0.36941 5.04293 3 O6.2 6.48372 -1.70930 3.69942 -5.04293 3 O6.2 6.48372 2.17547 3.77858 4.83113 4 H6.4 6.50770 -0.67641 -6.33282 -1.33890 4 H2.6 6.50806 -1.87383 -3.40389 -5.25474 4 H6.5 6.53529 -0.55301 -3.83083 5.28499 2 C1.6 6.55074 1.51735 -6.28005 1.12710 3 O1.5 6.55833 2.50911 1.28715 5.97941 2 C3.5 6.61102 -1.95610 6.22727 1.10692 4 H5.5 6.62046 2.31258 -1.05019 6.14986 4 H5.6 6.65370 4.94234 2.83024 3.45794 2 C3.6 6.66291 1.74586 -3.67515 -5.28499 3 O2.6 6.66978 2.42227 4.53324 4.28649 3 O12.4 6.69266 -4.07855 5.22880 0.93647 2 C3.7 6.69716 -3.82993 4.50158 -3.18713 3 O11.6 6.71494 -1.57950 -1.14413 -6.46000 3 O4.6 6.74799 -4.07855 -5.32590 0.93647 2 C3.8 6.77324 -0.97896 -0.02903 -6.71643 2 C2.5 6.78746 1.88297 2.41280 6.09438 3 O7.6 6.81973 -6.36097 1.41169 -2.04493 1 Ca1.5 6.82910 -4.92132 -3.27407 -3.42415 3 O8.6 6.83108 6.37377 -2.46716 0.52850 1 Ca2.6 6.85501 5.32899 4.16383 -1.25569 4 H3.6 6.87840 0.34460 5.17233 -4.56638 1 Ca1.6 6.90822 -1.34367 6.55975 1.76503 3 O12.5 6.92467 5.31071 -0.77577 4.37727 3 O11.7 6.92574 -0.01828 -6.95555 -0.11347 4 H1.6 6.95650 -1.11516 -3.08197 6.17003 3 O1.6 6.98651 -2.46249 1.01536 6.48017 3 O5.6 7.00624 -3.59410 1.23173 5.89090 2 C2.6 7.00981 -1.14715 -4.90530 4.87652 3 O3.8 7.01130 -4.76227 -1.59904 -4.89921 3 O9.8 7.01701 4.94234 2.83024 -4.10646 2 C3.9 7.02140 -5.55385 -4.20288 -0.90269 3 O8.7 7.02313 5.54654 -4.04562 -1.67350 2 C2.7 7.06624 0.34460 -5.38237 -4.56638 1 Ca1.7 7.06686 4.98165 -1.59904 4.75549 4 H4.6 7.07025 -6.06938 3.69414 -0.21180 4 H6.6 7.10837 -0.55301 6.72387 -2.27941 2 C1.7 7.12123 -0.75867 -7.06637 -0.72618 3 O10.6 7.14399 -1.34367 -3.99495 -5.79937 3 O12.6 7.16923 6.02368 -1.05019 -3.77716 4 H3.7 7.18711 6.02368 -1.05019 3.78724 4 H3.8 7.19242 -6.12423 -1.10824 3.62839 4 H5.7 7.20414 -4.92132 -3.27407 4.14025 3 O8.8 7.21669 6.32532 3.53582 -0.28745 4 H4.7 7.25220 -7.25584 -0.14143 0.24206 2 C1.8 7.26125 2.42227 -6.02146 -3.27791 3 O12.7 7.27118 2.77967 -3.86566 5.51947 1 Ca1.8 7.28933 -4.81712 1.88401 -5.15640 4 H1.7 7.30360 -4.15899 3.67831 4.75549 4 H4.8 7.31039 7.18454 0.94992 1.10692 4 H5.8 7.33112 -4.35094 1.29823 -5.76912 3 O10.7 7.34158 -3.82993 4.50158 4.37727 3 O11.8 7.35480 -6.12423 -1.10824 -3.93601 4 H5.9 7.36387 2.29430 -1.74680 6.80796 3 O12.8 7.39347 -3.81165 -1.11352 6.30871 4 H3.9 7.45442 1.74586 6.87955 2.27941 3 O2.7 7.45466 -1.70930 -6.85528 2.52147 3 O6.3 7.50162 5.08219 -4.90794 -2.52147 3 O6.3 7.50162 -6.71837 -0.74411 -3.27791 3 O12.9 7.51231 0.24863 -2.51519 -7.08787 1 Ca1.9 7.52501 2.77967 6.68904 -2.04493 1 Ca1.10 7.52672 4.37837 3.67831 -4.89921 3 O9.9 7.53009 4.32352 -3.39334 -5.15640 4 H1.8 7.53631 -1.14715 5.64940 4.87652 3 O3.9 7.55064 -0.67641 4.22188 6.22550 4 H2.7 7.55239 0.00000 0.00000 7.56440 3 O6.4 7.56440 0.00000 0.00000 -7.56440 3 O6.4 7.56440 0.60054 7.04896 -2.76353 3 O2.8 7.59510 4.11329 6.28005 1.18257 4 H2.8 7.59977 -3.28697 6.59563 -1.86513 1 Ca3.7 7.60166 2.17547 -6.77612 -2.73327 4 H6.7 7.62360 -6.96517 -1.49877 -2.73327 4 H6.8 7.63090 3.58679 1.07447 6.66171 3 O8.9 7.64186 4.70743 0.99109 -5.94562 3 O8.10 7.64804 -3.28697 -3.95907 5.69927 1 Ca3.8 7.67855 -1.11516 7.47273 -1.39437 3 O1.7 7.68307 6.23026 2.80966 3.57292 3 O7.7 7.71207 -0.75867 3.48833 6.83822 3 O10.8 7.71396 -6.16993 2.87616 3.64856 3 O1.8 7.72349 -6.84634 3.53055 -0.75644 3 O12.10 7.74011 -1.87383 7.15081 2.30966 4 H6.9 7.74467 -7.62329 -1.00270 1.12710 3 O1.9 7.77112 2.42227 -6.02146 4.28649 3 O12.11 7.77813 -4.25954 2.30937 6.14734 3 O4.7 7.82730 -3.82993 -6.05312 -3.18713 3 O11.9 7.84005 -4.43321 6.26844 1.61878 3 O8.11 7.84647 7.26681 1.87346 2.30966 4 H6.10 7.85181 -6.16993 2.87616 -3.91584 3 O1.10 7.85329 1.51735 4.27465 -6.43730 3 O1.11 7.87489 -6.63153 -3.99020 -1.58499 2 C3.10 7.90007 -7.39478 1.60220 2.27941 3 O2.9 7.90224 6.23026 2.80966 -3.99148 3 O7.8 7.91469 3.01641 -6.38559 3.62839 4 H5.10 7.93976 -7.25767 -2.86455 -1.47002 3 O7.9 7.93979 4.40030 -1.15363 -6.51295 3 O7.10 7.94431 -2.81532 -1.74153 7.27695 4 H4.9 7.99456 6.67815 -4.26199 -1.08423 3 O5.7 7.99611 END -------------------------------------------------------------------------------------------------- 90deg - O13 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 214 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O7 0.00000 0.66178 1.10508 -0.11498 2 C3.1 1.29320 -1.32905 -0.42958 -1.26325 4 H6.1 1.88327 1.67822 1.16946 -0.90773 3 O9.1 2.23786 0.30713 2.14472 0.56733 3 O8.1 2.23964 1.97346 -1.31353 -0.52295 1 Ca2.1 2.42763 -0.07678 -2.23971 1.35655 4 H1.1 2.61962 -1.10328 1.07183 2.12635 1 Ca3.1 2.62439 -2.10600 -0.59317 -1.80789 3 O12.1 2.83824 0.38939 -2.82549 0.74383 3 O10.1 2.94760 -0.81352 2.22810 -1.95414 3 O8.2 3.07325 0.48080 -1.81435 -2.46852 3 O4.1 3.10107 -0.28702 -3.12102 0.13112 4 H2.1 3.13694 1.62338 0.10344 2.73579 4 H3.1 3.18286 -1.42960 -1.24757 2.59711 3 O1.1 3.21639 -2.35920 -1.35997 1.71208 2 C1.1 3.21661 -2.08772 0.10344 -2.46599 4 H5.1 3.23271 -2.99264 -0.30820 1.30360 3 O3.1 3.27876 3.03104 -0.42430 1.47002 3 O6.1 3.39531 0.91041 0.37786 3.32581 3 O11.1 3.46881 2.78424 2.10355 0.05547 4 H5.2 3.48998 0.58134 -0.44541 3.70403 4 H4.1 3.77574 -2.64530 2.58907 0.80435 3 O11.2 3.78786 -2.65444 -2.52152 1.22795 3 O2.1 3.86160 -3.23944 2.10883 0.21432 4 H3.2 3.87132 0.58134 -0.44541 -3.86037 4 H4.2 3.92922 -1.89120 2.44077 -2.63645 2 C3.2 4.06015 1.45336 2.47191 -2.91658 1 Ca3.2 4.09011 1.14624 -2.89199 -2.72495 2 C2.1 4.13555 -1.03746 3.98598 -0.39511 1 Ca3.3 4.13769 3.39666 2.43602 0.71358 3 O12.2 4.24037 0.91041 0.37786 -4.23859 3 O11.3 4.35169 2.86650 3.02709 1.25821 4 H6.2 4.35468 2.27785 -3.10836 -2.13568 3 O5.1 4.40586 3.98166 -0.63539 -1.77763 3 O10.2 4.40651 -4.15168 -1.36156 -0.57492 1 Ca1.1 4.40690 3.54565 -1.25759 2.31798 2 C2.2 4.41885 -0.18098 3.15691 3.08880 3 O8.3 4.42035 -1.62064 -2.71203 -3.09639 1 Ca1.2 4.42371 -2.34366 1.52832 -3.42919 3 O9.2 4.42582 2.79246 -2.12941 2.90725 3 O5.2 4.55899 3.38295 -3.06456 0.38578 3 O5.3 4.58090 -1.28792 -4.24246 -1.21787 3 O3.2 4.59787 -4.40030 1.15363 -1.05145 3 O6.2 4.66895 0.54204 3.98387 2.40649 2 C3.3 4.68575 4.06393 0.09816 -2.39035 4 H2.2 4.71582 -3.19374 3.28568 1.18257 4 H4.3 4.73224 4.72205 -0.52457 -1.16492 4 H1.2 4.89183 -3.37381 -3.42869 -1.29351 3 O2.2 4.98114 1.04752 4.56280 -1.71712 3 O11.4 4.98647 -2.34366 1.52832 4.13521 3 O9.3 4.99284 -2.51550 -4.26515 -0.80939 2 C1.2 5.01741 1.82996 3.96329 2.52147 3 O7.1 5.04125 -2.51733 3.56643 -2.52147 3 O7.1 5.04125 1.98078 -4.22557 1.99851 1 Ca2.2 5.07671 -0.02194 4.83194 1.61374 3 O9.4 5.09434 1.62338 0.10344 -4.82861 4 H3.3 5.09524 -4.46429 -0.00211 2.65258 4 H2.3 5.19289 0.68189 -3.75431 -3.57292 3 O6.3 5.22738 1.92502 4.68945 -1.33890 4 H4.4 5.24303 -1.42960 -1.24757 -4.96729 3 O1.2 5.31734 3.59318 1.52568 -3.73934 3 O3.3 5.40567 0.48080 -1.81435 5.09588 3 O4.2 5.43057 1.45336 2.47191 4.64782 1 Ca3.4 5.46121 3.59318 1.52568 3.82506 3 O3.4 5.46533 -1.62064 -2.71203 4.46801 1 Ca1.3 5.47218 -0.18098 3.15691 -4.47560 3 O8.4 5.47995 -5.37927 1.12460 -0.20348 2 C2.3 5.49933 3.62518 3.34901 -2.44582 3 O1.3 5.50816 -2.08772 0.10344 5.09841 4 H5.3 5.51026 0.68189 -3.75431 3.99148 3 O6.4 5.52193 5.08494 1.04861 1.94657 1 Ca1.4 5.54485 4.81163 -1.22012 2.57442 3 O4.3 5.59179 3.76137 -4.15275 -0.20348 2 C2.4 5.60666 -1.10328 1.07183 -5.43805 1 Ca3.5 5.65141 1.14624 -2.89199 4.83945 2 C2.5 5.75306 0.92869 -5.23724 -2.30714 4 H3.4 5.79776 -1.89120 2.44077 4.92795 2 C3.4 5.81539 2.79246 -2.12941 -4.65715 3 O5.4 5.83278 -3.79976 -2.35211 3.74942 3 O2.3 5.83342 0.92869 5.31746 -2.30714 4 H3.5 5.87033 -3.79976 -2.35211 -3.81498 3 O2.4 5.87577 -2.88296 -5.12642 0.07564 3 O1.4 5.88195 -0.02194 -5.72276 1.61374 3 O9.5 5.94597 4.18733 2.60015 -3.33086 2 C1.3 5.94887 -5.97981 0.00950 0.05295 3 O4.4 5.98005 -1.38389 -5.23196 2.57694 4 H5.4 5.99410 -5.05843 0.43591 3.26530 3 O10.3 6.03655 -1.38389 5.32274 2.57694 4 H5.5 6.07349 -0.81352 2.22810 5.61026 3 O8.5 6.09108 -4.64162 2.51413 -3.04442 1 Ca2.3 6.09376 4.49902 -2.76322 -3.04442 1 Ca2.4 6.09468 3.16083 -5.26785 0.05295 3 O4.5 6.14361 -2.88296 5.42828 0.07564 3 O1.5 6.14682 -2.10600 -0.59317 5.75651 3 O12.3 6.15829 3.16083 5.28685 0.05295 3 O4.6 6.15991 -1.97803 -4.86783 3.23504 3 O12.4 6.17040 -4.05570 -4.22874 1.94657 1 Ca1.5 6.17415 -5.75769 2.21279 0.38578 3 O5.5 6.18031 5.76683 1.84866 -1.29351 3 O2.5 6.19250 6.25768 0.15093 0.07564 3 O1.6 6.25996 1.92502 -5.86525 -1.33890 4 H4.5 6.31660 1.04752 -5.99190 -1.71712 3 O11.5 6.32050 -5.51546 -1.92834 -2.44582 3 O1.7 6.33410 4.98896 3.91579 -0.57492 1 Ca1.6 6.36818 4.74034 -4.12372 -1.05145 3 O6.5 6.37035 5.94690 -1.99167 1.18257 4 H4.6 6.38207 -5.74398 -2.84133 0.71358 3 O12.5 6.44791 -1.32905 -0.42958 6.30115 4 H6.3 6.45409 -2.35920 -1.35997 -5.85232 2 C1.4 6.45485 3.54565 -1.25759 -5.24642 2 C2.6 6.45586 -4.32901 4.05723 2.57442 3 O4.7 6.46754 -5.33265 -0.26070 -3.68638 4 H1.3 6.48803 4.18733 2.60015 4.23354 2 C1.5 6.49749 0.54204 3.98387 -5.15791 2 C3.5 6.53981 -4.95331 -2.67720 -3.33086 2 C1.6 6.54197 -1.28792 6.31224 -1.21787 3 O3.5 6.55639 4.06393 0.09816 5.17405 4 H2.4 6.57996 -4.41858 4.75278 -1.16492 4 H1.4 6.59317 -5.33265 -0.26070 3.87802 4 H1.5 6.59880 -0.07678 -2.23971 -6.20785 4 H1.6 6.59997 -2.22483 4.93221 3.77968 4 H6.4 6.60019 -2.22483 4.93221 -3.78472 4 H6.5 6.60308 -4.46429 -0.00211 -4.91182 4 H2.5 6.63746 -5.05843 0.43591 -4.29910 3 O10.4 6.65282 2.27785 -3.10836 5.42872 3 O5.6 6.65744 -1.03746 -6.56872 -0.39511 1 Ca3.6 6.66187 -2.51733 3.56643 5.04293 3 O7.2 6.66990 1.82996 3.96329 -5.04293 3 O7.2 6.66990 5.90120 -3.16852 0.21432 4 H3.6 6.70146 6.62513 1.01220 -0.80939 2 C1.7 6.75071 -6.27413 -2.25026 1.25821 4 H6.6 6.78318 -1.97803 -4.86783 -4.32936 3 O12.6 6.80821 3.03104 -0.42430 -6.09438 3 O6.6 6.81973 -2.51550 6.28955 -0.80939 2 C1.8 6.82212 -1.97803 5.68687 3.23504 3 O12.7 6.83510 1.98078 6.32913 1.99851 1 Ca2.5 6.92643 -2.99264 -0.30820 -6.26080 3 O3.6 6.94612 -4.64162 2.51413 4.51998 1 Ca2.6 6.94951 4.49902 -2.76322 4.51998 1 Ca2.7 6.95031 1.67822 1.16946 6.65667 3 O9.6 6.96386 0.54204 -6.57083 2.40649 2 C3.6 7.01860 4.81163 -1.22012 -4.98998 3 O4.8 7.03850 -4.95331 -2.67720 4.23354 2 C1.9 7.04454 3.98166 -0.63539 5.78677 3 O10.5 7.05294 6.49534 -2.68828 0.80435 3 O11.6 7.07554 -6.35640 -3.17380 0.05547 4 H5.6 7.10492 3.62518 3.34901 5.11858 3 O1.8 7.11039 4.08221 -4.84144 3.26530 3 O10.6 7.12504 -2.22483 -5.62249 3.77968 4 H6.7 7.13079 -2.22483 -5.62249 -3.78472 4 H6.8 7.13347 5.34087 2.92524 3.74942 3 O2.6 7.15123 6.48620 2.75583 1.22795 3 O2.7 7.15355 -5.15898 4.64196 -1.77763 3 O10.7 7.16399 5.34087 2.92524 -3.81498 3 O2.8 7.18582 1.98078 -4.22557 -5.56589 1 Ca2.8 7.26347 -5.59498 4.01976 2.31798 2 C2.7 7.26879 1.82996 -6.59141 2.52147 3 O7.3 7.29063 6.62331 -1.71092 -2.52147 3 O7.3 7.29063 3.80799 5.01665 -3.68638 4 H1.7 7.29774 -2.65444 -2.52152 -6.33645 3 O2.9 7.31810 0.30713 2.14472 -6.99707 3 O8.6 7.32483 -1.38389 -5.23196 -4.98746 4 H5.7 7.35958 -7.21562 -0.58790 -1.33890 4 H4.7 7.36230 -4.41858 -5.80192 -1.16492 4 H1.8 7.38534 0.38939 -2.82549 -6.82057 3 O10.8 7.39291 3.80799 5.01665 3.87802 4 H1.9 7.39639 -1.97803 5.68687 -4.32936 3 O12.8 7.41596 -1.38389 5.32274 -4.98746 4 H5.8 7.42438 3.76137 6.40195 -0.20348 2 C2.8 7.42794 1.97346 -1.31353 7.04145 1 Ca2.9 7.42980 -0.28702 7.43368 0.13112 4 H2.6 7.44037 0.92869 -5.23724 5.25726 4 H3.7 7.47863 1.04752 4.56280 5.84728 3 O11.7 7.49047 -6.86279 2.16899 -2.13568 3 O5.7 7.50757 -7.15986 1.05178 1.99851 1 Ca2.10 7.50759 4.67635 5.27524 2.65258 4 H2.7 7.53210 0.92869 5.31746 5.25726 4 H3.8 7.53502 4.67635 -5.27946 2.65258 4 H2.8 7.53506 2.86650 3.02709 -6.30619 4 H6.9 7.55964 0.66178 1.10508 7.44942 2 C3.7 7.55996 0.00000 0.00000 7.56440 3 O7.4 7.56440 0.00000 0.00000 -7.56440 3 O7.4 7.56440 -5.07671 -5.17919 -2.39035 4 H2.9 7.63615 5.08494 1.04861 -5.61783 1 Ca1.7 7.64959 4.08221 -4.84144 -4.29910 3 O10.9 7.65417 -6.34817 3.14794 2.90725 3 O5.8 7.65904 -0.02194 4.83194 -5.95066 3 O9.7 7.66541 3.80799 -5.53805 -3.68638 4 H1.10 7.66552 -5.54745 -3.75167 -3.73934 3 O3.7 7.67019 -2.64530 2.58907 -6.76005 3 O11.8 7.70709 0.68189 6.80039 -3.57292 3 O6.7 7.71207 -5.54745 -3.75167 3.82506 3 O3.8 7.71235 -1.28792 -4.24246 6.34653 3 O3.9 7.74181 4.08221 5.71326 3.26530 3 O10.10 7.74390 -4.32901 4.05723 -4.98998 3 O4.9 7.75250 3.80799 -5.53805 3.87802 4 H1.11 7.75950 -4.05570 6.32596 1.94657 1 Ca1.8 7.76245 -5.51546 -1.92834 5.11858 3 O1.9 7.76780 -5.07671 5.37551 -2.39035 4 H2.10 7.77064 0.38939 7.72921 0.74383 3 O10.11 7.77467 0.66178 1.10508 -7.67938 2 C3.8 7.78666 -7.31068 -1.31406 2.52147 3 O7.5 7.84415 -2.51733 -6.98827 -2.52147 3 O7.5 7.84415 -3.19374 3.28568 -6.38183 4 H4.8 7.85643 7.16260 0.40952 3.23504 3 O12.9 7.86995 6.91581 -0.34514 3.77968 4 H6.10 7.88882 6.91581 -0.34514 -3.78472 4 H6.11 7.89124 -3.37381 -3.42869 6.27089 3 O2.10 7.90333 0.68189 6.80039 3.99148 3 O6.8 7.91469 -6.10960 4.85305 1.47002 3 O6.9 7.93979 -4.40030 1.15363 6.51295 3 O6.10 7.94431 4.72205 -0.52457 6.39948 4 H1.12 7.97034 -3.37381 7.12601 -1.29351 3 O2.11 7.98973 END -------------------------------------------------------------------------------------------------- 90deg - O14 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 216 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O8 0.00000 -1.07768 0.21268 -0.68231 2 C3.1 1.29312 -1.53014 -0.69978 -1.47506 3 O9.1 2.23759 -1.70381 1.33834 -0.56733 3 O7.1 2.23964 -0.22395 1.75789 1.55902 1 Ca3.1 2.36027 2.26688 0.24381 -0.96244 1 Ca3.2 2.47477 -1.27420 -2.12466 -0.51186 4 H5.1 2.52978 1.47530 -1.12302 1.83916 2 C3.2 2.61155 1.12064 -0.08338 2.52147 3 O8.1 2.76054 0.63253 0.92881 -2.52147 3 O8.1 2.76054 -0.51553 -2.65767 0.69088 4 H6.1 2.79398 2.49174 -1.05864 1.04641 3 O9.2 2.90249 1.86103 2.33470 0.23702 3 O11.1 2.99507 0.81352 -2.22810 1.95414 3 O7.2 3.07325 -1.29249 -2.82127 0.14625 3 O12.1 3.10668 -2.42593 -0.11927 2.16846 4 H3.1 3.25600 -1.83178 0.36097 2.75848 3 O11.2 3.33091 1.72392 -1.85024 -2.28445 3 O11.3 3.40793 -1.41131 2.70411 -1.83058 4 H6.2 3.55740 1.74221 3.08936 -0.35301 4 H3.2 3.56427 1.39486 -2.67351 -1.90623 4 H4.1 3.56749 -0.28976 -1.15627 -3.48391 1 Ca3.3 3.68219 2.73854 2.46136 0.61524 4 H4.2 3.73314 -3.58679 -1.07447 0.90269 3 O6.1 3.85154 1.35556 1.75577 -3.20378 2 C3.3 3.89672 -3.82810 0.28603 -1.09028 1 Ca2.1 3.99060 -2.38022 1.05758 3.13670 4 H4.3 4.07711 3.59776 -0.12455 2.00961 4 H5.2 4.12285 -0.47440 4.08414 0.73627 3 O3.1 4.17700 -0.28976 -1.15627 4.08049 1 Ca3.4 4.25104 1.29431 -4.04245 -0.51438 3 O4.1 4.27566 -2.06944 3.20019 2.02978 3 O1.1 4.31784 2.43689 -2.12466 -2.87447 4 H3.3 4.32611 -1.16452 3.45878 -2.37522 3 O12.2 4.35441 -0.57038 3.09464 -3.03332 4 H5.3 4.37072 2.64347 1.73519 -3.08880 3 O7.3 4.42035 -3.60507 2.52468 0.78922 4 H1.1 4.47140 0.79158 2.60384 3.56788 3 O9.3 4.48735 -1.70199 4.06145 1.14475 2 C1.1 4.55001 4.43869 1.12091 -0.49169 3 O1.2 4.60437 -0.61608 -3.47566 -3.01315 3 O1.3 4.64100 -2.17913 -2.53629 3.25773 3 O3.2 4.66843 2.78698 -3.54163 1.43118 1 Ca2.2 4.72850 4.40670 -0.70242 -1.78520 3 O3.3 4.80618 0.79158 2.60384 -3.99652 3 O9.4 4.83516 1.35556 1.75577 4.36062 2 C3.4 4.89237 3.68002 0.79899 3.21235 4 H6.3 4.94976 -4.34546 2.41386 0.17650 3 O10.1 4.97402 4.21018 0.20793 2.66771 3 O12.3 4.98854 -3.51549 1.82913 -3.03585 3 O4.2 4.99207 -4.56575 -1.10349 1.75065 2 C2.1 5.01284 1.49541 4.57230 -1.61878 3 O6.2 5.07569 -3.33816 -3.58965 1.37922 1 Ca1.1 5.09227 -0.80712 -4.94013 -1.14225 1 Ca1.2 5.13430 -2.38022 1.05758 -4.42770 4 H4.4 5.13697 -1.83178 0.36097 -4.80592 3 O11.4 5.15583 0.63253 0.92881 5.04293 3 O8.2 5.16662 1.12064 -0.08338 -5.04293 3 O8.2 5.16662 -4.24491 -1.79219 -2.34496 3 O10.2 5.17011 5.00084 0.37205 -1.37672 2 C1.2 5.20021 -3.65077 -2.23021 -2.95768 4 H2.1 5.20095 -4.26319 3.14741 -0.43621 4 H2.2 5.31708 4.87744 -2.12994 -0.43621 4 H2.3 5.34007 -1.54568 -3.58807 3.66621 2 C1.3 5.35766 3.97435 3.05875 2.00709 3 O4.3 5.40183 -4.51913 -2.48880 -1.73225 4 H1.2 5.44218 -2.17913 -2.53629 -4.30667 3 O3.4 5.45241 -4.94417 -0.01530 2.33992 3 O5.1 5.46994 2.64347 1.73519 4.47560 3 O7.4 5.47995 -0.57038 3.09464 4.53108 4 H5.4 5.51659 -1.54568 -3.58807 -3.89819 2 C1.4 5.51899 1.95975 -5.12008 -0.77081 2 C2.2 5.53625 -2.56029 4.89791 0.66062 3 O2.1 5.56606 4.79518 -2.86349 0.17650 3 O10.3 5.58789 0.73674 -4.46780 3.31069 4 H1.3 5.60934 0.52650 5.20558 2.08525 4 H2.4 5.63236 4.62151 2.78855 -1.73225 4 H1.4 5.66878 2.43689 -2.12466 4.68993 4 H3.4 5.69632 3.68002 0.79899 -4.35205 4 H6.4 5.75511 -0.61608 -3.47566 4.55125 3 O1.4 5.75966 0.52650 -5.34912 2.08525 4 H2.5 5.76529 -2.98625 -4.58021 -1.86084 3 O2.2 5.77570 -0.80712 5.61457 -1.14225 1 Ca1.3 5.78616 3.84455 -2.65240 3.42415 3 O6.3 5.79142 1.95975 5.43462 -0.77081 2 C2.3 5.82836 1.20291 -5.05359 2.69797 3 O10.4 5.85361 1.72392 -1.85024 5.27995 3 O11.5 5.85433 -2.42593 -0.11927 -5.39594 4 H3.5 5.91739 -5.16629 -2.21860 2.00709 3 O4.4 5.97002 -1.84092 -4.74962 3.18209 3 O2.3 6.00613 -3.51549 1.82913 4.52855 3 O4.5 6.01766 1.47530 -1.12302 -5.72524 2 C3.5 6.01798 -6.04927 -0.05911 -0.18155 3 O5.2 6.05229 3.09136 5.21824 -0.18155 3 O5.3 6.06791 -4.78147 1.79166 -3.29228 2 C2.4 6.07549 0.81352 -2.22810 -5.61026 3 O7.5 6.09108 2.79429 4.10103 -3.61175 1 Ca2.3 6.13769 3.09136 -5.33646 -0.18155 3 O5.4 6.16987 5.80248 1.68770 1.37922 1 Ca1.4 6.19833 0.73674 -4.46780 -4.25371 4 H1.5 6.21274 -5.53466 0.91984 -2.70301 3 O5.5 6.22775 5.53557 -2.75267 0.78922 4 H1.6 6.23238 3.84455 -2.65240 -4.14025 3 O6.4 6.24159 1.20291 5.50111 2.69797 3 O10.5 6.24406 -2.56029 -5.65679 0.66062 3 O2.4 6.24426 -0.22395 1.75789 -6.00538 1 Ca3.5 6.26138 3.60598 -4.35751 -2.70301 3 O5.6 6.26875 -3.65077 -2.23021 4.60672 4 H2.6 6.28680 -4.70194 -4.15644 -0.49169 3 O1.5 6.29492 -1.53014 -0.69978 6.08934 3 O9.5 6.31752 -1.16452 3.45878 5.18918 3 O12.4 6.34404 2.79429 4.10103 3.95265 1 Ca2.4 6.34429 1.49541 -5.98240 -1.61878 3 O6.5 6.37541 -3.24218 4.09786 -3.66369 1 Ca1.5 6.38176 1.39486 -2.67351 5.65817 4 H4.5 6.41157 4.57489 4.17386 1.75065 2 C2.5 6.43549 4.89573 3.48516 -2.34496 3 O10.6 6.45084 4.21018 0.20793 -4.89669 3 O12.5 6.46114 6.15439 0.69714 -1.86084 3 O2.5 6.46725 4.35917 -3.48569 -3.29228 2 C2.6 6.48008 -1.41131 2.70411 5.73382 4 H6.5 6.49467 -3.24218 4.09786 3.90071 1 Ca1.6 6.52072 -0.47440 -6.47056 0.73627 3 O3.5 6.52957 -4.13980 -4.90530 -1.37672 2 C1.5 6.56469 3.59776 -0.12455 -5.55479 4 H5.5 6.61929 6.58035 -0.37944 0.66062 3 O2.6 6.62430 -4.78147 1.79166 4.27212 2 C2.7 6.65759 1.29431 6.51225 -0.51438 3 O4.6 6.65952 -1.84092 -4.74962 -4.38231 3 O2.7 6.71956 -2.06944 3.20019 -5.53462 3 O1.6 6.71981 -6.35366 1.73572 1.43118 1 Ca2.5 6.74018 -1.70199 -6.49325 1.14475 2 C1.6 6.80952 -4.73394 4.57493 -1.78520 3 O3.6 6.82108 -5.29609 2.62495 3.42415 3 O6.6 6.83108 -1.84092 5.80509 3.18209 3 O2.8 6.87122 -2.98625 5.97449 -1.86084 3 O2.9 6.93361 5.48987 3.04714 -2.95768 4 H2.7 6.94058 -4.24491 -1.79219 5.21944 3 O10.7 6.96231 0.73674 6.08690 3.31069 4 H1.7 6.96805 -1.07768 0.21268 6.88209 2 C3.6 6.96920 2.26688 0.24381 6.60196 1 Ca3.6 6.98456 -6.40210 -2.81599 0.61524 4 H4.6 7.02106 5.55385 4.20288 0.90269 3 O6.7 7.02313 4.35917 -3.48569 4.27212 2 C2.8 7.02876 5.89845 -1.17949 -3.66369 1 Ca1.7 7.04312 2.49174 -1.05864 -6.51799 3 O9.6 7.05788 1.20291 -5.05359 -4.86643 3 O10.8 7.11814 4.19647 5.26205 2.33992 3 O5.7 7.12564 -4.13980 5.64940 -1.37672 2 C1.7 7.13786 4.19647 -5.29265 2.33992 3 O5.8 7.14827 5.89845 -1.17949 3.90071 1 Ca1.8 7.16927 -4.94417 -0.01530 -5.22448 3 O5.9 7.19307 -5.29609 2.62495 -4.14025 3 O6.8 7.21669 -7.18089 0.15727 -0.77081 2 C2.9 7.22385 5.62515 -3.44822 -3.03585 3 O4.7 7.26284 4.40670 -0.70242 5.77920 3 O3.7 7.30148 -1.70381 1.33834 6.99707 3 O7.6 7.32483 5.31254 -4.99132 -1.09028 1 Ca2.6 7.37055 -0.51553 -2.65767 -6.87352 4 H6.6 7.38744 -6.34635 -1.17632 -3.61175 1 Ca2.7 7.39625 -5.53466 0.91984 4.86139 3 O5.10 7.42372 1.20291 5.50111 -4.86643 3 O10.9 7.44254 3.60598 -4.35751 4.86139 3 O5.11 7.45815 0.73674 6.08690 -4.25371 4 H1.8 7.46238 -4.56575 -1.10349 -5.81375 2 C2.10 7.47418 -1.27420 -2.12466 7.05254 4 H5.6 7.47503 3.97435 3.05875 -5.55731 3 O4.8 7.48566 -1.84092 5.80509 -4.38231 3 O2.10 7.50284 -3.82810 0.28603 6.47412 1 Ca2.8 7.52664 -4.93046 -5.06942 2.66771 3 O12.6 7.55812 0.00000 0.00000 7.56440 3 O8.3 7.56440 0.00000 0.00000 -7.56440 3 O8.3 7.56440 -6.34635 -1.17632 3.95265 1 Ca2.9 7.56857 -1.16452 -7.09592 -2.37522 3 O12.7 7.57297 0.52650 5.20558 -5.47915 4 H2.8 7.57603 2.78698 -3.54163 -6.13322 1 Ca2.10 7.61096 7.43865 -1.21590 1.14475 2 C1.8 7.62380 -3.58679 -1.07447 -6.66171 3 O6.9 7.64186 7.07120 -2.07716 2.02978 3 O1.7 7.64437 1.49541 4.57230 5.94562 3 O6.10 7.64804 3.60598 6.19719 -2.70301 3 O5.12 7.66254 1.74221 -7.46534 -0.35301 4 H3.6 7.67406 0.52650 -5.34912 -5.47915 4 H2.9 7.67537 2.78698 7.01307 1.43118 1 Ca2.11 7.68106 -0.61608 7.07904 -3.01315 3 O1.8 7.71825 -7.39843 -2.18799 -0.35301 4 H3.7 7.72326 -5.46062 -4.47836 3.21235 4 H6.7 7.75843 5.31254 5.56338 -1.09028 1 Ca2.12 7.76936 -1.70199 4.06145 -6.41965 2 C1.9 7.78486 -4.51913 -2.48880 5.83215 4 H1.9 7.78657 5.48987 3.04714 4.60672 4 H2.10 7.78753 -5.54288 5.15280 2.00961 4 H5.7 7.83029 -4.73394 -5.97977 -1.78520 3 O3.8 7.83292 -1.29249 7.73343 0.14625 3 O12.8 7.84206 -4.93046 5.48528 2.66771 3 O12.9 7.84311 -3.33816 6.96505 1.37922 1 Ca1.9 7.84585 -7.64523 -0.70505 -1.61878 3 O6.11 7.84647 -7.27960 -2.94265 0.23702 3 O11.6 7.85544 2.73854 2.46136 -6.94916 4 H4.7 7.86439 -3.33816 -3.58965 -6.18518 1 Ca1.10 7.89211 -2.98625 -4.58021 5.70356 3 O2.11 7.90105 -2.06944 -7.35451 2.02978 3 O1.9 7.90516 -5.16629 -2.21860 -5.55731 3 O4.9 7.90547 2.79429 -6.45367 -3.61175 1 Ca2.13 7.90586 1.86103 2.33470 -7.32738 3 O11.7 7.91232 -6.64890 4.21871 1.04641 3 O9.7 7.94358 -0.51553 7.89703 0.69088 4 H6.8 7.94394 -6.70374 3.15269 -2.87447 4 H3.8 7.94621 4.62151 2.78855 5.83215 4 H1.10 7.94659 -4.70194 6.39826 -0.49169 3 O1.10 7.95536 -7.84632 1.23490 -0.51438 3 O4.10 7.95955 4.89573 3.48516 5.21944 3 O10.10 7.95971 5.00084 0.37205 6.18768 2 C1.10 7.96456 -0.47440 4.08414 -6.82813 3 O3.9 7.97049 7.29971 0.52773 3.18209 3 O2.12 7.98060 -5.54288 -5.40190 2.00961 4 H5.8 7.99641 END -------------------------------------------------------------------------------------------------- 90deg - O15 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 215 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O9 0.00000 -1.01644 -0.06438 0.79275 2 C3.1 1.29064 1.10602 0.93409 0.96320 4 H5.1 1.73884 -1.37110 0.97525 1.47506 3 O8.1 2.23759 -1.67822 -1.16946 0.90773 3 O7.1 2.23786 -0.22486 1.30245 -2.00885 1 Ca3.1 2.40467 0.29524 -2.48299 0.38478 1 Ca2.1 2.52992 1.71844 1.26656 1.62130 3 O12.1 2.68064 -2.49174 1.05864 -1.04641 3 O8.2 2.90249 2.38571 -1.07130 -1.48262 4 H2.1 3.00624 2.30344 -1.80485 -0.86991 3 O10.1 3.05288 1.18828 1.85763 2.16594 4 H6.1 3.09097 1.35281 -1.59376 2.37774 3 O6.1 3.16604 1.94696 2.17955 -1.53809 3 O1.1 3.30254 -3.00727 -1.59904 -0.35553 4 H6.2 3.42447 1.91496 0.35622 -2.83161 3 O3.1 3.43686 3.04383 -1.69403 -0.25719 4 H1.1 3.49296 -0.76781 -0.79160 -3.33086 3 O11.1 3.50867 -1.09688 -1.61487 -2.95264 4 H4.1 3.53963 -0.63070 3.39334 -0.80939 3 O11.2 3.54509 0.24680 3.51999 -0.43117 4 H4.2 3.55488 -1.19742 -2.98381 -1.56079 3 O4.1 3.57394 2.50911 1.43069 -2.42313 2 C1.1 3.77015 -0.05484 -1.06602 3.64352 4 H3.1 3.79666 -2.71568 2.81652 0.51261 1 Ca3.2 3.94595 -0.05484 -1.06602 -3.92088 4 H3.2 4.06358 -2.78150 -0.09763 3.03408 1 Ca3.3 4.11727 4.08861 0.67919 -0.38578 3 O2.1 4.16255 -3.56942 1.27131 -1.72872 2 C3.2 4.16479 -3.76594 -1.06602 -1.55827 4 H5.2 4.21271 -3.78422 -1.76263 -0.90016 3 O12.2 4.27054 3.31074 2.74633 0.33281 1 Ca1.1 4.31441 -0.76781 -0.79160 4.23354 3 O11.3 4.37482 0.15173 2.79383 3.42919 3 O7.2 4.42582 -0.74953 4.14800 -1.39941 4 H3.3 4.44140 3.40672 -0.12085 2.85430 1 Ca1.2 4.44605 1.86743 -2.42705 3.22571 2 C2.1 4.44782 -1.75500 -3.40917 2.26428 4 H1.2 4.45302 1.48261 4.11739 0.96068 3 O4.2 4.48039 -0.53199 -4.06145 -1.81722 2 C2.2 4.48114 -1.85921 1.98745 -3.56788 3 O8.3 4.48735 0.59963 -4.27782 -1.22795 3 O5.1 4.49079 -1.13618 2.81441 3.31422 2 C3.3 4.49398 -1.28883 -3.99495 1.65156 3 O10.2 4.51092 1.70473 -4.23402 1.29351 3 O5.2 4.74407 -1.70016 3.66248 2.52147 3 O9.1 4.76047 -4.02188 0.35886 -2.52147 3 O9.1 4.76047 4.57946 -1.01853 0.98337 3 O1.2 4.79332 -1.96524 -4.29049 1.03884 4 H2.2 4.83214 -1.85921 1.98745 3.99652 3 O8.4 4.83516 -4.32352 1.41961 1.71208 3 O11.4 4.86203 4.94691 -0.15727 0.09834 2 C1.2 4.95039 0.15173 2.79383 -4.13521 3 O7.3 4.99284 3.66265 1.75577 -2.90725 3 O2.2 4.99499 -1.09688 -1.61487 4.61176 4 H4.3 5.00792 -4.19555 2.39697 -1.61374 3 O7.4 5.09434 1.11424 -3.29887 -3.74942 3 O5.3 5.11686 1.91496 0.35622 4.73279 3 O3.2 5.11794 -4.91766 0.93937 1.12205 4 H3.4 5.13077 1.11424 -3.29887 3.81498 3 O5.4 5.16509 2.12977 3.84719 -2.77866 4 H1.3 5.20170 -1.13618 2.81441 -4.25018 2 C3.4 5.22263 3.13341 -2.38958 3.48215 3 O4.3 5.25868 -3.10782 -2.41703 3.50484 3 O1.3 5.27109 2.82080 -3.93268 -2.13669 1 Ca2.2 5.29040 1.86743 -2.42705 -4.33869 2 C2.3 5.31056 -2.78150 -0.09763 -4.53032 1 Ca3.4 5.31696 -4.67087 -1.47766 2.21133 3 O3.3 5.37498 -4.03742 -2.52943 2.61980 2 C1.3 5.43711 4.80798 1.58637 2.13568 3 O2.3 5.49494 -3.29886 -3.88149 -2.18866 1 Ca1.3 5.54424 1.35281 -1.59376 -5.18666 3 O6.2 5.59210 -3.10782 -2.41703 -4.05956 3 O1.4 5.65514 3.13341 -2.38958 -4.08225 3 O4.4 5.67390 2.08315 5.23249 0.70425 2 C2.4 5.67578 -0.99633 -4.92377 -2.66519 3 O6.3 5.68677 -4.87196 2.11622 2.09030 4 H4.4 5.70821 4.26868 -3.16113 2.09030 4 H4.4 5.70821 -0.22486 1.30245 5.55555 1 Ca3.5 5.71061 2.08315 -5.32221 0.70425 2 C2.5 5.75859 3.40672 -0.12085 -4.71010 1 Ca1.4 5.81424 1.18828 1.85763 -5.39846 4 H6.3 5.83148 2.50911 1.43069 5.14127 2 C1.4 5.89705 0.30256 5.15967 2.90624 1 Ca2.3 5.92958 -2.96614 5.14278 -0.31014 3 O3.4 5.94494 4.94509 -2.88038 -1.61374 3 O7.5 5.94597 -4.33266 -3.69098 2.13568 3 O2.4 6.07918 -6.07852 -0.01583 -0.14372 3 O6.4 6.08024 3.06211 5.26152 -0.14372 3 O6.5 6.08940 3.06211 -5.29318 -0.14372 3 O6.6 6.11678 0.30256 -5.39503 2.90624 1 Ca2.4 6.13549 -3.90305 3.76275 -2.87699 4 H6.4 6.13752 4.22297 -4.33798 1.12205 4 H3.5 6.15716 2.40399 4.54380 -3.39137 3 O10.3 6.15846 5.23759 -1.51460 -2.87699 4 H6.5 6.16469 -2.96614 -5.41192 -0.31014 3 O3.5 6.17924 3.66265 1.75577 4.65715 3 O2.5 6.17955 6.17450 -0.13457 -0.31014 3 O3.6 6.18375 2.99813 4.10578 3.56031 4 H2.3 6.20661 -3.06211 4.15327 3.48467 4 H5.3 6.22649 4.46977 3.79969 2.21133 3 O3.7 6.26949 -0.99633 5.63093 -2.66519 3 O6.7 6.30899 1.71844 1.26656 -5.94310 3 O12.3 6.31487 -4.56118 4.25882 0.98337 3 O1.5 6.31735 -1.37110 0.97525 -6.08934 3 O8.5 6.31752 5.10322 2.74792 2.61980 2 C1.5 6.36060 -5.82990 -2.53102 0.33281 1 Ca1.5 6.36432 5.84178 1.39586 -2.18866 1 Ca1.6 6.39258 4.81712 -3.85774 1.71208 3 O11.5 6.40453 0.59963 6.27688 -1.22795 3 O5.5 6.42391 -4.02188 0.35886 5.04293 3 O9.2 6.46030 -1.70016 3.66248 -5.04293 3 O9.2 6.46030 5.35641 3.51472 -0.90016 3 O12.4 6.46952 2.99813 4.10578 -4.00409 4 H2.4 6.47139 2.12977 3.84719 4.78574 4 H1.4 6.49924 5.48438 -0.75994 -3.42163 3 O12.5 6.50873 -1.75500 -3.40917 -5.30012 4 H1.5 6.54169 -3.06211 4.15327 -4.07973 4 H5.4 6.57803 -0.74953 -6.40670 -1.39941 4 H3.6 6.60045 -4.19372 5.12008 0.09834 2 C1.6 6.61908 2.38571 -1.07130 6.08178 4 H2.5 6.62022 2.40399 4.54380 4.17303 3 O10.4 6.62113 -1.96524 6.26421 1.03884 4 H2.6 6.64693 1.70473 6.32068 1.29351 3 O5.6 6.67310 1.48261 -6.43731 0.96068 3 O4.5 6.67533 1.94696 2.17955 6.02631 3 O1.6 6.69757 -3.65626 4.51741 -3.42163 3 O12.6 6.74409 1.10602 0.93409 -6.60120 4 H5.5 6.75808 -0.53199 6.49325 -1.81722 2 C2.6 6.76370 -6.31984 1.34467 -2.13669 1 Ca2.5 6.80543 -1.19742 -2.98381 6.00361 3 O4.6 6.81031 -5.05203 -4.59816 -0.38578 3 O2.6 6.84214 -1.01644 -0.06438 -6.77165 2 C3.5 6.84781 -4.19372 -5.43462 0.09834 2 C1.7 6.86528 -4.03742 -2.52943 -4.94460 2 C1.8 6.86643 -1.28883 6.55975 1.65156 3 O10.5 6.88615 6.42495 -2.46083 0.51261 1 Ca3.6 6.89917 5.48438 -0.75994 4.14277 3 O12.7 6.91509 0.30256 5.15967 -4.65816 1 Ca2.6 6.95788 -3.56942 1.27131 5.83568 2 C3.6 6.95789 -1.67822 -1.16946 -6.65667 3 O7.6 6.96386 5.37470 4.21133 -1.55827 4 H5.6 7.00363 -0.99633 -4.92377 4.89921 3 O6.8 7.01701 0.24680 -7.03471 -0.43117 4 H4.5 7.05223 -0.53199 -4.06145 5.74718 2 C2.7 7.05751 -2.49174 1.05864 6.51799 3 O8.6 7.05788 5.57122 -4.00604 -1.72872 2 C3.7 7.07639 -6.09681 3.58332 -0.25719 4 H1.6 7.07654 -7.05749 -0.04486 0.70425 2 C2.8 7.09268 6.07852 -1.12408 3.48467 4 H5.7 7.09612 -5.47798 -3.52158 -2.90725 3 O2.7 7.13175 0.30256 -5.39503 -4.65816 1 Ca2.7 7.13417 -3.65626 4.51741 4.14277 3 O12.8 7.13707 6.13337 3.67831 -0.35553 4 H6.6 7.16063 -3.90305 3.76275 4.68741 4 H6.7 7.16686 -3.76594 -1.06602 6.00613 4 H5.8 7.16885 5.23759 -1.51460 4.68741 4 H6.8 7.19014 -6.14251 -1.17157 3.56031 4 H2.7 7.19575 -0.63070 -7.16136 -0.80939 3 O11.6 7.23450 -1.28883 -3.99495 -5.91284 3 O10.6 7.25137 -4.67087 -1.47766 -5.35307 3 O3.8 7.25644 2.82080 -3.93268 5.42771 1 Ca2.8 7.27207 2.30344 -1.80485 6.69449 3 O10.7 7.30613 2.40399 -6.01090 -3.39137 3 O10.8 7.30832 7.17540 0.98686 1.03884 4 H2.8 7.31707 -3.29886 -3.88149 5.37574 1 Ca1.7 7.40588 6.07852 -1.12408 -4.07973 4 H5.9 7.40650 -4.32352 1.41961 -5.85232 3 O11.7 7.41335 4.80798 1.58637 -5.42872 3 O2.8 7.42322 -6.14251 -1.17157 -4.00409 4 H2.9 7.42534 -0.74953 4.14800 6.16499 4 H3.7 7.46825 2.82080 6.62202 -2.13669 1 Ca2.9 7.50823 -6.00723 2.88777 3.48215 3 O4.7 7.52006 -0.99633 5.63093 4.89921 3 O6.9 7.53009 -1.70016 -6.89222 2.52147 3 O9.3 7.53333 5.11876 -4.91849 -2.52147 3 O9.3 7.53333 6.03282 2.86032 3.50484 3 O1.7 7.54058 0.00000 0.00000 7.56440 3 O9.4 7.56440 0.00000 0.00000 -7.56440 3 O9.4 7.56440 2.12977 -6.70751 -2.77866 4 H1.7 7.56621 -6.73665 -0.73355 -3.39137 3 O10.9 7.57773 -0.63070 3.39334 6.75501 3 O11.8 7.58569 4.22297 6.21672 1.12205 4 H3.8 7.59869 0.29524 -2.48299 -7.17962 1 Ca2.10 7.60259 5.10322 2.74792 -4.94460 2 C1.9 7.61859 -7.43591 1.04333 1.29351 3 O5.7 7.61935 -4.87196 2.11622 -5.47410 4 H4.6 7.62759 4.26868 -3.16113 -5.47410 4 H4.6 7.62759 -4.19555 2.39697 5.95066 3 O7.7 7.66541 0.59963 -4.27782 6.33645 3 O5.8 7.66876 -7.01087 -1.43016 -2.77866 4 H1.8 7.67584 -1.75500 7.14553 2.26428 4 H1.9 7.69842 2.40399 -6.01090 4.17303 3 O10.10 7.70222 -6.83720 3.47250 -0.86991 3 O10.11 7.71766 1.70473 -4.23402 -6.27089 3 O5.9 7.75610 -3.29886 6.67321 -2.18866 1 Ca1.8 7.75915 -7.65803 -1.15996 0.96068 3 O4.8 7.80473 6.03282 2.86032 -4.05956 3 O1.8 7.81386 -6.00723 2.88777 -4.08225 3 O4.9 7.81606 -5.05203 5.95654 -0.38578 3 O2.9 7.81999 -1.19742 7.57089 -1.56079 3 O4.10 7.82229 -4.56118 -6.29588 0.98337 3 O1.9 7.83642 -3.65626 -6.03729 -3.42163 3 O12.9 7.84376 -3.78422 -1.76263 6.66424 3 O12.10 7.86380 -4.33266 -3.69098 -5.42872 3 O2.10 7.86551 -3.06211 -6.40143 3.48467 4 H5.10 7.90555 1.48261 4.11739 -6.60372 3 O4.11 7.92213 4.46977 3.79969 -5.35307 3 O3.9 7.94178 6.64890 -4.21871 -1.04641 3 O8.7 7.94358 7.38564 1.86818 2.26428 4 H1.10 7.94762 2.99813 -6.44892 3.56031 4 H2.10 7.95319 0.24680 3.51999 7.13323 4 H4.7 7.95828 -6.73665 -0.73355 4.17303 3 O10.12 7.95831 -3.00727 -1.59904 7.20887 4 H6.9 7.97298 -7.19368 -3.09780 -1.53809 3 O1.10 7.98193 END -------------------------------------------------------------------------------------------------- 90deg - O16 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O10 0.00000 0.08227 0.73355 -0.61272 4 H2.1 0.95932 0.74039 0.11082 0.61272 4 H1.1 0.96741 -2.00820 -0.67814 1.25468 1 Ca2.1 2.46312 0.51736 -2.12783 -1.26678 1 Ca2.2 2.52983 -0.38848 2.16107 -1.96170 3 O3.1 2.94439 2.64164 -1.07552 -0.74383 3 O7.1 2.94760 -1.70381 -2.47297 -0.35805 3 O5.1 3.02436 2.27602 0.78633 1.85328 3 O1.1 3.03862 -2.30344 1.80485 0.86991 3 O9.1 3.05288 1.78517 2.48405 0.48412 3 O2.1 3.09705 2.64347 1.64759 0.96824 2 C1.1 3.26190 -0.59871 -2.42916 2.16342 3 O5.2 3.30752 0.82997 -0.58473 -3.21235 3 O4.1 3.36897 -0.95063 0.21109 3.24765 3 O6.1 3.39050 -1.18920 -1.49402 -2.87951 3 O5.3 3.45512 -1.19742 2.73894 1.83311 4 H5.1 3.50655 -0.43601 -0.62220 -3.46878 2 C2.1 3.55101 2.93414 0.29025 -2.00709 4 H6.1 3.56677 0.20566 3.23554 -1.55322 2 C1.2 3.59493 0.75867 -3.48833 0.72618 3 O6.2 3.64299 -2.83543 -2.25659 -0.94732 2 C2.2 3.74557 1.91953 -2.53313 1.99196 4 H3.1 3.75090 -3.50086 -1.17896 -0.69088 3 O4.2 3.75810 1.96524 -1.35628 2.96020 4 H4.1 3.80322 -0.22029 -3.51735 1.57415 2 C2.3 3.85983 -2.35828 0.73883 -3.05097 4 H3.2 3.92630 -3.40032 0.18998 -2.08273 4 H4.2 3.99199 -0.58500 3.07142 2.49121 3 O12.1 3.99774 3.26778 -2.20118 -0.85881 2 C3.1 4.03251 -0.35648 3.98440 -0.66819 3 O1.2 4.05574 -3.07125 1.01325 -2.46095 3 O11.1 4.06393 -3.31988 1.74047 1.66266 2 C3.2 4.10064 2.51368 -2.05289 2.58198 3 O11.2 4.14723 -2.52830 3.10730 -1.13895 1 Ca3.1 4.16471 -0.43601 -0.62220 4.09562 2 C2.4 4.16549 3.18094 1.04492 -2.55172 3 O12.2 4.20970 1.10328 1.68400 3.72421 1 Ca1.1 4.23353 3.87106 1.67028 0.55977 3 O3.2 4.25303 1.35921 3.56063 -2.03735 3 O2.2 4.32161 1.10328 1.68400 -3.84019 1 Ca1.2 4.33592 4.12151 -0.65597 1.38252 1 Ca3.2 4.39642 -3.98166 0.63539 1.77763 3 O7.2 4.40651 -0.95063 0.21109 -4.31675 3 O6.3 4.42522 0.82997 -0.58473 4.35205 3 O4.3 4.46890 2.81532 -3.11364 -1.65156 3 O9.2 4.51092 1.00730 4.55119 1.20271 1 Ca1.3 4.81399 -3.29977 -3.11891 -1.79528 3 O6.4 4.88254 -1.11516 3.66248 3.03585 4 H6.2 4.88607 -3.59227 -2.19010 2.52147 3 O10.1 4.90497 0.10055 -4.20605 -2.52147 3 O10.1 4.90497 3.53834 3.20071 -1.31875 1 Ca1.4 4.95010 4.34546 -2.41386 -0.17650 3 O8.1 4.97402 3.77508 0.68078 -3.20983 4 H5.2 5.00177 -0.82083 -4.63246 1.83058 3 O4.4 5.04821 -1.18920 -1.49402 4.68489 3 O5.4 5.05909 -2.35828 0.73883 4.51343 4 H3.3 5.14571 -3.67454 2.78011 2.34496 3 O8.2 5.17011 2.50453 3.39123 3.00559 3 O2.3 5.17751 1.96524 -1.35628 -4.60420 4 H4.3 5.18655 -0.17367 -4.90266 -1.90875 4 H1.2 5.26399 -4.26868 -2.48563 1.90875 4 H2.2 5.29559 -5.31071 0.20582 0.51438 4 H6.3 5.33953 -4.05844 -1.60431 3.13418 4 H1.3 5.37288 3.07125 -4.53852 -0.68836 4 H5.3 5.52310 -3.05297 -4.60185 -0.52951 4 H3.4 5.54780 -2.00089 -3.59018 3.77615 1 Ca2.3 5.58142 -4.79518 2.86349 -0.17650 3 O8.3 5.58789 -2.00089 -3.59018 -3.78825 1 Ca2.4 5.58961 -2.05664 -5.22985 0.43874 4 H4.4 5.63681 0.69469 -4.64407 -3.13418 4 H2.3 5.64562 -2.05664 5.32485 0.43874 4 H4.5 5.72506 3.77508 0.68078 4.35457 4 H5.4 5.80319 4.97799 -1.48505 -2.69797 3 O8.4 5.85361 -1.11516 3.66248 -4.52855 4 H6.4 5.93002 4.87196 2.79172 1.90875 4 H2.4 5.93068 2.51368 -2.05289 -4.98242 3 O11.3 5.94621 -0.59871 -2.42916 -5.40098 3 O5.5 5.95230 -0.58500 3.07142 -5.07319 3 O12.3 5.95929 -0.17367 5.65204 -1.90875 4 H1.4 5.96817 -2.93414 5.19819 0.06052 3 O11.4 5.96943 -0.38848 2.16107 5.60270 3 O3.3 6.01759 3.18094 1.04492 5.01268 3 O12.4 6.02803 -2.15171 4.59868 -3.26530 3 O7.3 6.03655 -3.07125 1.01325 5.10345 3 O11.5 6.04189 3.05297 -5.23513 -0.03026 3 O12.5 6.06038 -6.08767 0.04222 -0.03026 3 O12.6 6.08789 -2.93414 -5.35651 0.06052 3 O11.6 6.10779 -5.60230 -2.07664 -1.31875 1 Ca1.5 6.11860 3.05297 5.31957 -0.03026 3 O12.7 6.13346 6.08767 0.67550 -0.52951 4 H3.5 6.14787 -6.06938 0.73883 -0.68836 4 H5.5 6.15281 5.13704 0.18998 3.39137 3 O9.3 6.15846 2.27602 0.78633 -5.71112 3 O1.3 6.19802 1.00730 -6.00351 1.20271 1 Ca1.6 6.20511 6.20649 -0.07916 0.06052 3 O11.7 6.20729 2.50453 3.39123 -4.55881 3 O2.4 6.20934 -4.05844 -1.60431 -4.43022 4 H1.5 6.21865 2.16633 -4.95015 3.08123 3 O3.4 6.22021 -4.16265 3.79230 -2.69797 3 O8.5 6.24406 -0.82083 5.92224 1.83058 3 O4.5 6.25282 2.93414 0.29025 5.55731 4 H6.5 6.29104 -5.41126 -0.61217 -3.18966 3 O1.4 6.31113 3.82993 -5.07153 0.51438 4 H6.6 6.37600 2.79978 4.55277 3.48971 2 C1.3 6.38314 -5.26958 -3.60707 0.55977 3 O3.5 6.41036 1.91953 -2.53313 -5.57244 4 H3.6 6.41510 5.46610 -2.49724 2.34496 3 O8.6 6.45084 -3.40032 0.18998 5.48167 4 H4.6 6.45344 0.69469 -4.64407 4.43022 4 H2.5 6.45576 -1.19742 2.73894 -5.73129 4 H5.6 6.46401 5.84087 2.15844 -1.79528 3 O6.5 6.48056 -5.08494 1.70722 -3.66041 1 Ca3.3 6.49383 4.05570 -3.57013 -3.66041 1 Ca3.4 6.52634 0.10055 -4.20605 5.04293 3 O10.2 6.56751 -3.59227 -2.19010 -5.04293 3 O10.2 6.56751 -0.35648 -6.57030 -0.66819 3 O1.5 6.61380 5.13704 0.18998 -4.17303 3 O9.4 6.62113 -5.08494 1.70722 3.90399 1 Ca3.5 6.63418 -2.15171 4.59868 4.29910 3 O7.4 6.65282 -2.00820 -0.67814 -6.30972 1 Ca2.5 6.65622 5.70102 -0.65809 -3.38028 2 C3.3 6.66040 4.05570 -3.57013 3.90399 1 Ca3.6 6.66601 0.51736 -2.12783 6.29762 1 Ca2.6 6.66748 -3.43962 4.61926 -3.38028 2 C3.4 6.67794 -5.87286 3.07617 -0.85881 2 C3.5 6.68512 3.82993 5.48317 0.51438 4 H6.7 6.70806 -3.05297 5.95285 -0.52951 4 H3.7 6.71100 1.35921 3.56063 5.52705 3 O2.5 6.71371 2.79978 4.55277 -4.07469 2 C1.4 6.72083 0.69469 5.91063 -3.13418 4 H2.6 6.72616 2.16633 5.60455 3.08123 3 O3.6 6.75262 3.72938 4.66518 -3.18966 3 O1.6 6.77097 3.07125 6.01618 -0.68836 4 H5.7 6.78976 0.20566 3.23554 6.01118 2 C1.5 6.82973 5.54837 3.08725 2.52147 3 O10.3 6.83179 0.10055 6.34865 -2.52147 3 O10.3 6.83179 -6.32532 2.16371 -1.65156 3 O9.5 6.88615 -0.22029 -3.51735 -5.99025 2 C2.5 6.95006 -5.01912 4.62138 1.38252 1 Ca3.7 6.96133 -3.67454 2.78011 -5.21944 3 O8.7 6.96231 -5.41126 -0.61217 4.37474 3 O1.7 6.98533 0.08227 0.73355 6.95168 4 H2.7 6.99076 -3.31988 1.74047 -5.90174 2 C3.6 6.99153 0.74039 0.11082 -6.95168 4 H1.6 6.99188 5.63977 4.09839 -0.69088 3 O4.6 7.00580 5.08219 3.67304 3.13418 4 H1.7 7.01021 5.82076 -3.53688 1.66266 2 C3.7 7.01107 2.16633 -4.95015 -4.48317 3 O3.7 7.02110 6.61234 -2.17005 -1.13895 1 Ca3.8 7.05190 -3.98166 0.63539 -5.78677 3 O7.5 7.05294 6.30521 3.02076 -0.94732 2 C2.6 7.05536 7.08399 0.04750 0.43874 4 H4.7 7.09773 5.70102 -0.65809 4.18412 2 C3.8 7.10222 4.97799 -1.48505 4.86643 3 O8.8 7.11814 -3.43962 4.61926 4.18412 2 C3.9 7.11867 -2.15171 -5.95602 -3.26530 3 O7.6 7.12504 0.75867 7.06637 0.72618 3 O6.6 7.14399 5.15898 -4.64196 1.77763 3 O7.7 7.16399 -0.22029 7.03735 1.57415 2 C2.7 7.21462 2.81532 -3.11364 5.91284 3 O9.6 7.25137 -6.34086 -0.72458 3.48971 2 C1.6 7.27390 2.64347 1.64759 -6.59616 2 C1.7 7.29464 -2.30344 1.80485 -6.69449 3 O9.7 7.30613 -4.00360 -5.08737 3.39137 3 O9.8 7.30832 -3.29977 -3.11891 5.76912 3 O6.7 7.34158 2.64164 -1.07552 6.82057 3 O7.8 7.39291 3.72938 4.66518 4.37474 3 O1.8 7.40341 1.35921 -6.99407 -2.03735 3 O2.6 7.41048 -0.82083 -4.63246 -5.73382 3 O4.7 7.41688 0.69469 5.91063 4.43022 4 H2.8 7.41923 -4.16265 3.79230 4.86643 3 O8.9 7.44254 4.12151 -0.65597 -6.18188 1 Ca3.9 7.45874 0.20566 -7.31916 -1.55322 2 C1.8 7.48498 2.79978 -6.00193 3.48971 2 C1.9 7.48599 -0.17367 -4.90266 5.65565 4 H1.8 7.48683 2.16633 5.60455 -4.48317 3 O3.8 7.49685 -6.49717 -3.62976 0.96824 2 C1.10 7.50505 -4.26868 -2.48563 -5.65565 4 H2.9 7.50908 -6.63610 -1.88612 3.00559 3 O2.7 7.52522 -2.83543 -2.25659 6.61708 2 C2.8 7.54438 0.00000 0.00000 7.56440 3 O10.4 7.56440 0.00000 0.00000 -7.56440 3 O10.4 7.56440 -2.52830 3.10730 6.42545 1 Ca3.10 7.57193 -6.34086 -0.72458 -4.07469 2 C1.11 7.57196 -4.00360 5.46733 3.39137 3 O9.9 7.57773 -1.11516 -6.89222 3.03585 4 H6.8 7.61332 -6.97431 0.32720 3.08123 3 O3.9 7.63165 -3.43962 -5.93544 -3.38028 2 C3.10 7.64766 -2.15171 -5.95602 4.29910 3 O7.9 7.65417 3.72938 -5.88952 -3.18966 3 O1.9 7.66607 5.08219 3.67304 -4.43022 4 H1.9 7.67768 -4.00360 -5.08737 -4.17303 3 O9.10 7.70222 1.78517 2.48405 -7.08028 3 O2.8 7.71282 0.75867 -3.48833 -6.83822 3 O6.8 7.71396 6.83720 -3.47250 0.86991 3 O9.11 7.71766 -5.95970 -4.23243 -2.55172 3 O12.8 7.74227 6.98893 -0.67867 -3.26530 3 O7.10 7.74390 -5.36555 -4.59657 -3.20983 4 H5.8 7.76020 -6.49899 4.20183 -0.74383 3 O7.11 7.77467 2.79978 -6.00193 -4.07469 2 C1.12 7.77593 3.26778 -2.20118 6.70559 2 C3.11 7.77744 -3.50086 -1.17896 6.87352 3 O4.8 7.80328 -1.70381 -2.47297 7.20635 3 O5.6 7.80705 -6.62696 3.22446 2.58198 3 O11.8 7.80900 6.06938 -4.26410 -2.46095 3 O11.9 7.81513 3.53834 3.20071 6.24565 1 Ca1.7 7.85955 1.00730 4.55119 -6.36169 1 Ca1.8 7.88663 -5.01912 -5.93332 1.38252 1 Ca3.11 7.89350 -0.58500 -7.48328 2.49121 3 O12.9 7.90872 -2.52830 -7.44740 -1.13895 1 Ca3.12 7.94690 5.74032 -5.08737 -2.08273 4 H4.8 7.94798 7.43682 2.80438 -0.35805 3 O5.7 7.95607 -4.00360 5.46733 -4.17303 3 O9.12 7.95831 5.46610 -2.49724 -5.21944 3 O8.10 7.95971 4.87196 2.79172 -5.65565 4 H2.10 7.96970 -0.35648 3.98440 6.89621 3 O1.10 7.97247 -7.22110 2.74422 1.99196 4 H3.8 7.97766 -0.17367 5.65204 5.65565 4 H1.10 7.99763 END -------------------------------------------------------------------------------------------------- 90deg - O17 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 219 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O11 0.00000 -0.32906 -0.82327 0.37822 4 H4.1 0.96390 0.71297 -0.27442 -0.59002 4 H3.1 0.96528 -2.01368 0.69397 -1.19946 1 Ca3.1 2.44443 0.54295 2.09405 1.32200 1 Ca3.2 2.53526 -0.42961 -2.19221 1.77007 3 O4.1 2.85018 2.12063 -0.80216 -1.85580 3 O6.1 2.92993 -2.34000 -1.62542 -0.72870 3 O1.1 2.94086 2.68278 1.14782 0.49925 3 O3.1 2.96041 -1.09139 2.77905 -0.23702 3 O8.1 2.99507 1.88206 -2.50727 -0.41856 3 O5.1 3.16287 2.63525 -1.63545 -1.00783 2 C2.1 3.26113 -0.60328 1.76686 -2.75848 3 O8.2 3.33091 -1.72392 1.85024 2.28445 3 O8.3 3.40793 -0.98719 -2.61757 -1.96927 4 H1.1 3.42114 -0.91041 -0.37786 -3.32581 3 O7.1 3.46881 -2.99813 -0.27442 1.77259 4 H5.1 3.49373 0.76781 0.79160 3.33086 3 O9.1 3.50867 -0.24863 0.72722 -3.44079 2 C3.1 3.52558 -3.25407 1.15046 0.80939 3 O9.2 3.54509 0.23583 -3.26985 1.51364 2 C2.2 3.61090 3.15352 -0.27970 1.84824 4 H2.1 3.66591 -0.36837 3.60601 -0.91933 2 C3.2 3.73954 0.91955 3.58543 -0.80435 3 O7.2 3.78786 -2.23946 -0.80743 2.97533 4 H6.1 3.81047 -2.80161 2.06292 1.60214 2 C3.3 3.83034 1.95610 2.64923 -2.06760 4 H6.2 3.88841 -3.01641 -0.97103 2.43069 3 O12.1 3.99373 -3.26961 -1.73783 -1.61374 2 C1.1 4.03913 3.27692 2.22229 0.90773 2 C1.2 4.06211 3.07125 -1.01325 2.46095 3 O10.1 4.06393 1.87383 1.72569 -3.27034 4 H5.2 4.14541 -0.52102 -3.20335 -2.58198 3 O10.2 4.14723 2.48625 2.05817 -2.61224 3 O12.2 4.15226 -2.53104 -3.08989 1.14220 1 Ca1.1 4.15430 -0.22852 -4.13217 0.66567 3 O6.2 4.19167 -0.24863 0.72722 4.12361 2 C3.4 4.19461 1.06306 -1.69139 3.71563 1 Ca2.1 4.21863 3.90122 -1.59798 -0.75140 3 O4.2 4.28225 1.36744 -3.48622 2.10290 3 O5.2 4.29486 1.06306 -1.69139 -3.84877 1 Ca2.2 4.33635 -0.91041 -0.37786 4.23859 3 O7.3 4.35169 0.76781 0.79160 -4.23354 3 O9.3 4.37482 2.71477 2.97115 1.79276 3 O1.2 4.40587 4.17453 0.67075 -1.37924 1 Ca1.2 4.44735 -3.90305 -0.68606 -2.02222 3 O3.2 4.44903 -0.93235 4.45408 -1.71208 3 O9.4 4.86203 -1.19742 -3.49888 -3.19470 4 H2.2 4.88693 0.13711 4.18494 2.52147 3 O11.1 4.88777 -3.55571 2.21121 -2.52147 3 O11.1 4.88777 1.07037 -4.60343 -1.32730 1 Ca2.3 4.90907 3.58861 -3.14108 1.19417 1 Ca2.4 4.91636 3.81165 -0.90243 3.07367 4 H1.2 4.97900 -3.42774 3.18857 1.71712 3 O7.4 4.98647 1.87383 1.72569 4.29406 4 H5.3 4.99281 -3.56485 -2.89938 -2.09786 3 O2.1 5.05129 4.43047 2.54738 0.42361 3 O2.2 5.12812 -0.60328 1.76686 4.80592 3 O8.4 5.15583 2.47254 -3.44242 -2.94003 3 O5.3 5.15824 -2.23946 -0.80743 -4.58907 4 H6.3 5.16978 1.01461 4.31159 2.89969 4 H4.2 5.29410 0.01828 4.93960 1.93144 4 H3.2 5.30381 -5.37470 -0.37997 -0.67323 4 H2.3 5.43001 -4.71017 -2.72997 0.42361 3 O2.3 5.46058 -4.10415 2.90782 -2.14325 4 H4.3 5.46744 -4.14985 1.73097 -3.11149 4 H3.3 5.46799 2.89758 4.63879 0.55220 4 H1.3 5.49721 -2.29430 4.94488 -0.74888 4 H5.4 5.50240 -1.94787 3.60812 -3.72093 1 Ca3.3 5.53697 -3.13524 4.55435 0.45386 4 H6.4 5.54778 -1.94787 3.60812 3.84347 1 Ca3.4 5.62006 -1.19742 -3.49888 4.36970 4 H2.4 5.72453 -1.72392 1.85024 -5.27995 3 O8.5 5.85433 4.85642 1.47080 2.94507 3 O2.4 5.86699 2.48625 2.05817 4.95216 3 O12.3 5.91113 0.01828 -5.61510 1.93144 4 H3.4 5.93803 -2.19832 -4.62032 3.02072 3 O3.3 5.94178 -0.52102 -3.20335 4.98242 3 O10.3 5.94621 3.81165 -0.90243 -4.49073 4 H1.4 5.95900 5.03649 -2.36953 -2.14325 4 H4.4 5.96443 -5.96884 0.05805 -0.06052 3 O10.4 5.96943 -2.88844 -5.24569 -0.09077 3 O12.4 5.98904 -3.01641 -0.97103 -5.13371 3 O12.5 6.03296 3.07125 -1.01325 -5.10345 3 O10.5 6.04189 -2.88844 5.30901 -0.09077 3 O12.6 6.04458 6.00540 -0.72300 0.45386 4 H6.5 6.06577 -5.55202 2.13627 1.19417 1 Ca2.5 6.06751 -2.29430 -5.60982 -0.74888 4 H5.5 6.10694 3.17180 -5.21930 -0.06052 3 O10.6 6.10779 2.12063 -0.80216 5.70860 3 O6.3 6.14236 1.07037 5.95127 -1.32730 1 Ca2.6 6.19072 3.17180 5.33540 -0.06052 3 O10.7 6.20729 -0.42961 -2.19221 -5.79433 3 O4.3 6.21004 3.76594 4.89738 -0.67323 4 H2.5 6.21449 -5.31071 0.77577 3.18713 3 O6.4 6.24206 6.25220 0.03166 -0.09077 3 O12.7 6.25294 -0.98719 -2.61757 5.59513 4 H1.5 6.25554 5.34727 -0.22693 -3.25017 3 O1.3 6.26166 2.47254 -3.44242 4.62437 3 O5.4 6.27284 -6.24306 -0.63856 0.55220 4 H1.6 6.29988 2.25043 4.90899 -3.27286 3 O4.4 6.31461 5.71290 -2.08878 1.71712 3 O7.5 6.32050 -4.14985 1.73097 4.45291 4 H3.5 6.32818 -0.93235 -6.10062 -1.71208 3 O9.5 6.40453 1.95610 2.64923 5.49680 4 H6.6 6.40777 2.85097 -4.53060 -3.52930 2 C2.3 6.41173 5.57579 2.37797 -2.09786 3 O2.5 6.41445 1.01461 4.31159 -4.66471 4 H4.5 6.43264 -4.28422 -3.80655 2.94507 3 O2.6 6.44343 -5.23941 3.67937 -0.75140 3 O4.5 6.44622 -0.22852 6.42253 0.66567 3 O6.5 6.46098 -5.06209 -1.73941 3.66367 1 Ca1.3 6.48635 4.07855 3.53794 3.66367 1 Ca1.4 6.52488 -2.99813 -0.27442 -5.79181 4 H5.6 6.52757 3.15352 -0.27970 -5.71616 4 H2.6 6.53433 -3.55571 2.21121 5.04293 3 O11.2 6.55467 0.13711 4.18494 -5.04293 3 O11.2 6.55467 0.54295 2.09405 -6.24240 1 Ca3.5 6.60661 2.89758 -5.91591 0.55220 4 H1.7 6.61051 1.36744 -3.48622 -5.46150 3 O5.5 6.62205 -5.06209 -1.73941 -3.90073 1 Ca1.5 6.62314 4.07855 3.53794 -3.90073 1 Ca1.6 6.66088 -5.86372 -3.05506 0.90773 2 C1.3 6.67387 5.71473 0.63434 3.42919 2 C1.4 6.69476 2.85097 -4.53060 4.03510 2 C2.4 6.70346 -2.01368 0.69397 6.36494 1 Ca3.6 6.71185 -3.42591 -4.64301 3.42919 2 C1.5 6.71221 3.82993 -4.50158 3.18713 3 O6.6 6.71494 -3.13524 -6.00035 0.45386 4 H6.7 6.78527 -3.90305 -0.68606 5.54218 3 O3.4 6.81324 3.76594 -5.65732 -0.67323 4 H2.7 6.82941 -2.19832 -4.62032 -4.54368 3 O3.5 6.84288 0.13711 -6.36976 2.52147 3 O11.3 6.85204 5.58493 -3.06614 -2.52147 3 O11.3 6.85204 4.85642 1.47080 -4.61933 3 O2.7 6.86194 4.99079 -3.54638 -3.11149 4 H3.6 6.86776 5.34727 -0.22693 4.31423 3 O1.4 6.87440 0.23583 -3.26985 -6.05076 2 C2.5 6.88181 6.84634 -0.33247 -0.74888 4 H5.7 6.89519 2.25043 4.90899 4.29154 3 O4.6 6.89782 2.25043 -5.64571 -3.27286 3 O4.7 6.90290 -2.80161 2.06292 -5.96226 2 C3.5 6.90313 -4.96611 -4.60660 -1.37924 1 Ca1.7 6.91269 -5.31071 0.77577 -4.37727 3 O6.7 6.92574 1.01461 -6.24311 2.89969 4 H4.6 6.95802 -3.26961 -1.73783 5.95066 2 C1.6 7.00862 -2.19832 5.93438 3.02072 3 O3.6 7.01243 0.71297 -0.27442 6.97438 4 H3.7 7.01609 -0.36837 -6.94869 -0.91933 2 C3.6 7.01891 2.71477 2.97115 -5.77164 3 O1.5 7.03630 5.87103 3.53952 -1.61374 2 C1.7 7.04282 6.60960 2.18746 1.14220 1 Ca1.8 7.05524 -6.42587 -2.30620 1.79276 3 O1.6 7.05864 0.91955 -6.96927 -0.80435 3 O7.6 7.07554 5.71473 0.63434 -4.13521 2 C1.8 7.08240 -3.42591 -4.64301 -4.13521 2 C1.9 7.09890 -3.79336 5.05042 -3.25017 3 O1.7 7.10352 -3.56485 -2.89938 5.46654 3 O2.8 7.14126 5.88657 -4.12689 0.80939 3 O9.6 7.23450 -0.32906 -0.82327 -7.18618 4 H4.7 7.24067 -6.28967 0.74675 -3.52930 2 C2.6 7.25076 5.23759 4.59129 -2.02222 3 O3.7 7.25270 2.63525 -1.63545 6.55657 2 C2.7 7.25313 6.33903 -3.21443 1.60214 2 C3.7 7.28579 3.82993 -4.50158 -4.37727 3 O6.8 7.35480 -4.28422 -3.80655 -4.61933 3 O2.9 7.36088 -4.10415 2.90782 5.42115 4 H4.8 7.39516 -2.34000 -1.62542 6.83570 3 O1.8 7.40570 -0.93235 4.45408 5.85232 3 O9.7 7.41335 -3.79336 -5.50428 -3.25017 3 O1.9 7.43305 2.25043 -5.64571 4.29154 3 O4.8 7.44014 0.23583 7.28485 1.51364 2 C2.8 7.44418 -3.42774 3.18857 -5.84728 3 O7.7 7.49047 0.01828 4.93960 -5.63296 4 H3.8 7.49201 4.17453 0.67075 6.18516 1 Ca1.9 7.49218 1.36744 7.06848 2.10290 3 O5.6 7.50037 -6.28967 0.74675 4.03510 2 C2.9 7.50997 -6.66810 1.83493 -2.94003 3 O5.7 7.51494 -6.50539 3.64190 -1.00783 2 C2.10 7.52325 2.85097 6.02410 -3.52930 2 C2.11 7.54146 -5.32899 4.37492 3.07367 4 H1.8 7.54888 -2.53104 -3.08989 -6.42220 1 Ca1.10 7.56295 0.00000 0.00000 7.56440 3 O11.4 7.56440 0.00000 0.00000 -7.56440 3 O11.4 7.56440 -0.36837 3.60601 6.64507 2 C3.8 7.56941 4.99079 -3.54638 4.45291 4 H3.9 7.57055 -3.25407 1.15046 -6.75501 3 O9.8 7.58569 6.94231 0.65703 3.02072 3 O3.8 7.59948 -6.89021 -0.36836 -3.27286 3 O4.9 7.63691 2.68278 1.14782 -7.06515 3 O3.9 7.64403 -3.42591 5.91169 3.42919 2 C1.10 7.64489 -3.79336 5.05042 4.31423 3 O1.10 7.64912 -6.45786 -4.12953 0.49925 3 O3.10 7.68155 0.91955 3.58543 6.76005 3 O7.8 7.70709 3.27692 2.22229 -6.65667 2 C1.11 7.74520 6.80063 3.65193 -0.72870 3 O1.11 7.75346 5.03649 -2.36953 5.42115 4 H4.9 7.76980 -7.25858 2.77008 -0.41856 3 O5.8 7.78046 -2.19832 5.93438 -4.54368 3 O3.11 7.79067 2.85097 6.02410 4.03510 2 C2.12 7.79101 1.88206 -2.50727 7.14584 3 O5.9 7.80330 -0.52102 7.35135 -2.58198 3 O10.8 7.80900 -6.06938 4.26410 2.46095 3 O10.9 7.81513 1.07037 -4.60343 6.23710 1 Ca2.7 7.82552 -1.19742 7.05582 -3.19470 4 H2.8 7.83738 3.82993 6.05312 3.18713 3 O6.9 7.84005 -6.65438 -3.21918 -2.61224 3 O12.8 7.84014 -1.09139 -7.77565 -0.23702 3 O8.6 7.85544 1.01461 -6.24311 -4.66471 4 H4.10 7.85909 -4.96611 5.94810 -1.37924 1 Ca1.11 7.87048 6.12423 4.30632 2.43069 3 O12.9 7.87139 -1.09139 2.77905 7.32738 3 O8.7 7.91232 -7.18454 -2.62812 -2.06760 4 H6.8 7.92462 0.01828 -5.61510 -5.63296 4 H3.10 7.95361 -3.79336 -5.50428 4.31423 3 O1.12 7.95608 3.58861 -3.14108 -6.37023 1 Ca2.8 7.95766 -2.53104 7.46481 1.14220 1 Ca1.12 7.96456 -3.42591 5.91169 -4.13521 2 C1.12 7.98654 -0.32906 -0.82327 7.94262 4 H4.11 7.99195 END -------------------------------------------------------------------------------------------------- 90deg - O18 -------------------------------------------------------------------------------------------------- * This feff8 file was generated by Demeter 0.9.18 * Demeter written by and copyright (c) Bruce Ravel, 2006-2013 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 0.272 microns, unit edge step: 0.878 microns * specific gravity: 2.419 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00495 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- TITLE Monohydrocalcite TITLE Ca C O4 H2 TITLE Swainson I P TITLE The structure of monohydrocalcite and the phase composition of the TITLE beachrock deposits of Lake Butler and Lake Fellmongery, South Australia * O K edge energy = 543.1 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for self-consistency calculation *** A sphere including 2 shells is a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 6.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to make Feff calculate full *** multiple scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 0.02 0.1 *** Radius of cluster for Full Multiple Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 10 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card * RPATH 0.1 * EXAFS 20 COREHOLE Final State Rule POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 8 O 1 2 0.001 1 20 Ca 2 3 1 2 6 C 1 2 1 3 8 O 1 2 4 4 1 H 1 2 2 ELLIPTICITY 0 0 1 0 POLARIZATION 1 0 0 ATOMS * this list contains 217 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 O12 0.00000 0.01828 0.69661 -0.65810 4 H5.1 0.95849 0.77695 0.16360 0.54464 4 H6.1 0.96283 -2.04567 -0.76838 1.23297 1 Ca1.1 2.50907 0.48537 -2.11886 -1.28849 1 Ca1.2 2.52693 -0.23766 2.12149 -1.62130 3 O9.1 2.68064 2.10600 0.59317 1.80789 3 O7.1 2.83824 2.58680 -1.22118 -0.66062 3 O4.1 2.93585 -2.29430 1.74680 0.75644 3 O6.1 2.98116 1.29249 2.82127 -0.14625 3 O8.1 3.10668 -1.26781 -2.83552 0.51438 3 O2.1 3.14835 0.21480 3.03395 -0.82855 2 C3.1 3.15238 -1.69376 -1.75894 -2.00709 3 O2.2 3.16087 -0.88664 0.28498 3.11149 3 O3.1 3.24788 0.67641 -0.65439 -3.15940 3 O1.1 3.29660 2.68735 0.14777 -2.05247 4 H4.1 3.38472 -1.13344 2.70200 2.02222 4 H3.1 3.56018 -0.25320 -0.76680 3.51997 2 C1.1 3.61141 -0.54844 -1.92834 3.03585 3 O2.3 3.63808 2.76779 1.69825 1.69291 2 C3.2 3.66206 1.81899 -2.52785 1.93901 4 H2.1 3.66858 -3.40946 -1.33517 -0.63793 3 O1.2 3.71672 -3.22665 0.33247 -1.87849 4 H1.1 3.74840 0.81809 -3.64929 0.59002 3 O3.2 3.78612 -0.40950 -3.67198 0.99850 2 C1.2 3.82729 -2.84731 -2.08403 -1.52297 2 C1.3 3.84314 -2.35828 0.59106 -3.10393 4 H2.2 3.94274 3.01641 0.97103 -2.43069 3 O11.1 3.99373 -2.95243 1.02908 -2.49121 3 O10.1 3.99774 -3.27326 1.71778 1.60441 2 C2.1 4.02978 3.25224 -2.29881 -0.91706 2 C2.2 4.08688 2.02922 -1.64653 3.16444 4 H1.2 4.10396 1.00273 1.66500 -3.63016 1 Ca3.1 4.11773 -0.25320 -0.76680 -4.04443 2 C1.4 4.12426 -0.53930 3.18224 2.61224 3 O11.2 4.15226 -2.53561 3.10730 -1.23653 1 Ca2.1 4.19686 2.49539 -2.23232 2.55172 3 O10.2 4.20970 -0.41133 4.15961 -0.71358 3 O7.2 4.24037 3.78422 1.76263 0.90016 3 O9.2 4.27054 4.07947 -0.72036 1.28494 1 Ca2.2 4.33728 -3.87380 0.60267 1.86084 3 O4.2 4.33962 2.41313 2.73789 2.37522 3 O8.2 4.35441 1.00273 1.66500 3.93424 1 Ca3.2 4.38816 0.67641 -0.65439 4.40500 3 O1.3 4.50442 -0.88664 0.28498 -4.45291 3 O3.3 4.54926 2.78789 -3.16113 -1.76503 3 O6.2 4.56951 3.55936 3.06508 -1.10869 1 Ca3.3 4.82628 3.72938 0.69661 -3.02072 4 H3.2 4.84956 1.06854 4.57916 1.41278 1 Ca3.4 4.90983 -0.54844 -1.92834 -4.52855 3 O2.4 4.95248 -3.63797 -2.24815 2.52147 3 O12.1 4.96456 0.12797 -4.27465 -2.52147 3 O12.1 4.96456 -0.77695 -4.53324 1.88354 3 O1.4 4.97008 1.92502 3.75008 -2.66771 3 O8.3 4.98854 -1.08774 3.87885 2.99046 4 H4.2 5.01712 -3.44145 -3.15849 -1.93144 3 O3.4 5.05471 4.38385 -2.51519 -0.32779 3 O5.1 5.06475 -2.35828 0.59106 4.46047 4 H2.3 5.08003 -3.65168 2.80597 2.19368 3 O5.2 5.10103 2.02922 -1.64653 -4.39996 4 H1.3 5.11747 -5.10962 0.00528 0.46899 4 H4.3 5.13110 -4.25040 -2.58062 1.86336 4 H5.2 5.31014 -0.11883 -5.02931 -1.97683 4 H6.2 5.40518 -4.16813 -1.65709 3.06610 4 H6.3 5.43325 -2.97071 -4.58602 -0.58246 4 H2.4 5.49508 -4.75679 2.76216 -0.32779 3 O5.3 5.51036 3.03469 -4.64407 -0.49925 4 H3.3 5.57010 -1.94970 -3.63557 3.75446 1 Ca1.3 5.57805 -1.94970 -3.63557 -3.80994 1 Ca1.4 5.61554 0.72211 -4.63879 -3.17957 4 H5.3 5.67005 -2.31258 -5.20874 0.64297 4 H1.4 5.73520 -2.31258 5.34596 0.64297 4 H1.5 5.86009 -0.11883 5.52539 -1.97683 4 H6.4 5.86957 4.89847 -1.53624 -2.84926 3 O5.4 5.87140 4.89024 2.69673 1.86336 4 H5.4 5.88718 -0.53930 3.18224 -4.95216 3 O11.3 5.91113 3.72938 0.69661 4.54368 4 H3.4 5.91934 -2.95243 1.02908 5.07319 3 O10.3 5.95929 -5.98712 -0.12138 0.09077 3 O11.4 5.98904 2.49539 -2.23232 -5.01268 3 O10.4 6.02803 3.01641 0.97103 5.13371 3 O11.5 6.03296 3.15352 5.15597 0.09077 3 O11.6 6.04458 -2.22300 4.65040 -3.18209 3 O4.3 6.05753 -3.05297 5.23513 0.03026 3 O10.5 6.06038 -1.69376 -1.75894 5.55731 3 O2.5 6.07013 6.08767 -0.04222 0.03026 3 O10.6 6.08789 -1.08774 3.87885 -4.57394 4 H4.4 6.09505 5.13704 0.16888 3.27791 3 O6.3 6.09609 -5.58127 -2.21227 -1.10869 1 Ca3.5 6.10524 -3.05297 -5.31957 0.03026 3 O10.7 6.13346 2.68735 0.14777 5.51193 4 H4.5 6.13392 2.10600 0.59317 -5.75651 3 O7.3 6.15829 -6.10595 0.63328 -0.49925 4 H3.5 6.15897 -5.20468 -0.72089 -3.23504 3 O7.4 6.17040 1.06854 -5.97554 1.41278 1 Ca3.6 6.23256 6.16993 0.69133 -0.58246 4 H2.5 6.23580 3.15352 -5.39873 0.09077 3 O11.7 6.25294 2.64804 4.57705 -3.35002 2 C3.3 6.25972 -1.13344 2.70200 -5.54218 4 H3.6 6.26908 -0.23766 2.12149 5.94310 3 O9.3 6.31487 -4.24217 3.74111 -2.84926 3 O5.5 6.33326 2.41313 2.73789 -5.18918 3 O8.4 6.34404 -4.16813 -1.65709 -4.49830 4 H6.5 6.35247 -0.77695 6.02146 1.88354 3 O1.5 6.35683 5.69919 2.11886 -1.93144 3 O3.5 6.37972 5.48895 -2.47138 2.19368 3 O5.6 6.40692 0.72211 -4.63879 4.38483 4 H5.5 6.42391 1.81899 -2.52785 -5.62539 4 H2.6 6.42991 -0.41133 -6.39509 -0.71358 3 O7.5 6.44791 1.92502 3.75008 4.89669 3 O8.5 6.46114 -5.35641 -3.51472 0.90016 3 O9.4 6.46952 2.08407 -5.12958 3.42163 3 O9.5 6.50873 -5.05386 1.64495 -3.75799 1 Ca2.3 6.50921 -5.05386 1.64495 3.80641 1 Ca2.4 6.53728 -3.22665 0.33247 5.68591 4 H1.6 6.54609 0.12797 -4.27465 5.04293 3 O12.2 6.61213 -3.63797 -2.24815 -5.04293 3 O12.2 6.61213 4.08678 -3.63240 -3.75799 1 Ca2.5 6.63465 0.48537 -2.11886 6.27591 1 Ca1.5 6.64170 5.65166 -0.66442 -3.43852 2 C2.3 6.64877 4.03102 -5.27207 0.46899 4 H4.6 6.65311 4.03102 5.28263 0.46899 4 H4.7 6.66147 4.08678 -3.63240 3.80641 1 Ca2.6 6.66219 -5.88840 2.97854 -0.91706 2 C2.4 6.66228 3.03469 5.91063 -0.49925 4 H3.7 6.66290 -2.97071 5.96868 -0.58246 4 H2.7 6.69250 5.13704 0.16888 -4.28649 3 O6.4 6.69266 -2.04567 -0.76838 -6.33143 1 Ca1.6 6.69792 2.76779 1.69825 -5.87149 2 C3.4 6.70962 -3.48898 4.61293 -3.43852 2 C2.5 6.72871 2.08407 5.42512 3.42163 3 O9.6 6.74409 0.72211 5.91591 -3.17957 4 H5.6 6.75493 2.64804 4.57705 4.21438 2 C3.5 6.76184 -2.22300 4.65040 4.38231 3 O4.4 6.76555 5.50266 3.02920 2.52147 3 O12.3 6.76854 0.12797 6.28005 -2.52147 3 O12.3 6.76854 -5.20468 -0.72089 4.32936 3 O7.6 6.80821 3.93596 4.55646 -3.23504 3 O7.7 6.83510 6.82806 0.06861 0.64297 4 H1.7 6.85861 4.97251 3.62026 3.06610 4 H6.6 6.87264 2.08407 -5.12958 -4.14277 3 O9.7 6.91509 -3.87380 0.60267 -5.70356 3 O4.5 6.92099 -6.35274 2.11622 -1.76503 3 O6.5 6.92467 -5.06117 4.55699 1.28494 1 Ca2.7 6.93056 0.01828 0.69661 6.90630 4 H5.7 6.94136 -0.40950 6.88272 0.99850 2 C1.5 6.96682 4.89847 -1.53624 4.71514 3 O5.7 6.97048 0.81809 6.90541 0.59002 3 O3.6 6.97869 5.73118 3.94218 -0.63793 3 O1.6 6.98528 -2.84731 -2.08403 6.04143 2 C1.6 6.99637 -3.27326 1.71778 -5.95999 2 C2.6 7.01331 5.65166 -0.66442 4.12588 2 C2.7 7.02891 5.86738 -3.55957 1.60441 2 C2.8 7.04775 6.60503 -2.17005 -1.23653 1 Ca2.8 7.06148 0.77695 0.16360 -7.01976 4 H6.7 7.06452 -2.22300 -5.90430 -3.18209 3 O4.6 7.06599 -3.65168 2.80597 -5.37072 3 O5.8 7.07481 -3.48898 4.61293 4.12588 2 C2.9 7.10457 2.08407 5.42512 -4.14277 3 O9.8 7.13707 2.78789 -3.16113 5.79937 3 O6.6 7.16923 6.29333 3.19332 -1.52297 2 C1.7 7.21961 -4.00360 -5.10847 3.27791 3 O6.7 7.27118 5.26684 -4.67468 1.86084 3 O4.7 7.28388 -0.77695 -4.53324 -5.68086 3 O1.7 7.30932 -3.44145 -3.15849 5.63296 3 O3.7 7.31778 -6.49260 -0.70030 -3.35002 2 C3.6 7.33940 2.64804 -5.97765 -3.35002 2 C3.7 7.34623 -4.24217 3.74111 4.71514 3 O5.9 7.36373 0.21480 3.03395 6.73585 2 C3.8 7.39071 -2.29430 1.74680 -6.80796 3 O6.8 7.39347 -1.08774 -6.67585 2.99046 4 H4.8 7.39547 0.72211 5.91591 4.38483 4 H5.8 7.39907 3.93596 4.55646 4.32936 3 O7.8 7.41596 2.58680 -1.22118 6.90378 3 O4.8 7.47295 -2.53561 3.10730 6.32787 1 Ca2.9 7.49177 -6.37285 -3.57910 1.69291 2 C3.9 7.50261 -4.00360 5.44623 3.27791 3 O6.9 7.51231 -0.11883 -5.02931 5.58757 4 H6.8 7.51858 4.07947 -0.72036 -6.27946 1 Ca2.10 7.52280 -0.40950 -3.67198 -6.56590 2 C1.8 7.53407 1.92502 -6.80462 -2.66771 3 O8.6 7.55812 0.00000 0.00000 7.56440 3 O12.4 7.56440 0.00000 0.00000 -7.56440 3 O12.4 7.56440 -4.25040 -2.58062 -5.70104 4 H5.9 7.56487 0.21480 -7.52075 -0.82855 2 C3.10 7.56930 -6.72751 -2.53946 2.37522 3 O8.7 7.57297 4.97251 3.62026 -4.49830 4 H6.9 7.62016 6.91764 -0.62695 -3.18209 3 O4.9 7.64019 -2.22300 -5.90430 4.38231 3 O4.10 7.68161 -3.48898 -5.94177 -3.43852 2 C2.10 7.70072 -1.26781 -2.83552 -7.05002 3 O2.6 7.70391 -5.41126 -4.58074 -3.02072 4 H3.8 7.70647 -6.55384 4.05617 -0.66062 3 O4.11 7.73574 6.84634 -3.53055 0.75644 3 O6.10 7.74011 -6.64524 3.04503 2.55172 3 O10.8 7.74227 1.06854 4.57916 -6.15162 1 Ca3.7 7.74293 3.25224 -2.29881 6.64734 2 C2.11 7.74911 -6.49260 -0.70030 4.21438 2 C3.11 7.77208 -4.00360 -5.10847 -4.28649 3 O6.11 7.77813 2.64804 -5.97765 4.21438 2 C3.12 7.77853 -3.40946 -1.33517 6.92647 3 O1.8 7.83473 -1.26781 7.71918 0.51438 3 O2.7 7.83949 -0.53930 -7.37246 2.61224 3 O11.8 7.84014 1.29249 -7.73343 -0.14625 3 O8.8 7.84206 -7.21562 -1.52727 -2.66771 3 O8.9 7.84311 -7.05657 0.14777 3.42163 3 O9.9 7.84376 -0.11883 5.52539 5.58757 4 H6.10 7.85907 3.78422 1.76263 -6.66424 3 O9.10 7.86380 3.93596 -5.99824 -3.23504 3 O7.9 7.86995 -6.12423 -4.30632 -2.43069 3 O11.9 7.87139 6.18821 -4.24827 -2.49121 3 O10.9 7.90872 0.81809 -3.64929 -6.97438 3 O3.8 7.91382 5.91399 -4.94488 -1.87849 4 H1.8 7.93447 -5.06117 -5.99771 1.28494 1 Ca2.11 7.95230 -2.53561 -7.44740 -1.23653 1 Ca2.12 7.96380 4.89024 2.69673 -5.70104 4 H5.10 7.98051 3.55936 3.06508 6.45571 1 Ca3.8 7.98374 END 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