r_exp 3.797 r_exp_dash 5.057 r_wp 21.713 r_wp_dash 28.914 r_p 15.775 r_p_dash 22.326 weighted_Durbin_Watson 0.044 gof 5.718 iters 100000 xdd "LaMoO_11bmb_4568.xye" r_exp 3.797 r_exp_dash 5.057 r_wp 21.713 r_wp_dash 28.914 r_p 15.775 r_p_dash 22.326 weighted_Durbin_Watson 0.044 gof 5.718 range 1 bkg @ 179.877777`_0.966373558 83.1842646`_1.61176552 -42.496688`_1.47943325 5.0896765`_1.40780261 25.9344367`_1.32923279 27.0579233`_1.33330332 -3.46610995`_1.18866526 -8.14378607`_1.17924759 -10.387887`_1.10066219 12.6677336`_1.04399527 start_X 2 finish_X 20 LP_Factor(90) Zero_Error(@, 0.00008`_0.00010) auto_sparse_CG ' Simple_Axial_Model(@, 0.00010_LIMIT_MIN_0.0001) prm packing_density 0.99773`_0.10098_LIMIT_MAX_1 min 0.1 max 1.0 'typically 0.2 to 0.5 'Code from Pamela Whitfield prm !capdia 0.8 'capillary diameter in mm prm !linab = Get(mixture_MAC) Get(mixture_density_g_on_cm3);:75.87092`_0.07401 'in cm-1 prm muR = (capdia/20)*linab*packing_density; Cylindrical_I_Correction(muR) lam ymin_on_ymax 0.0005 la 1 lo 0.41333 x_calculation_step 0.001 do_errors '#define Do_hkl_Immm '#define Do_hkl_C2m #define Do_str_Immm '#define Do_str_C2m #ifdef Do_hkl_Immm hkl_Is CS_G(@, 207.18199_3.14038) 'CS_L(@, 300) Strain_L(@, 0.12798_0.00122) Strain_G(@, 0.15135_0.00236) a @ 12.29396_0.00012 b @ 5.93938_0.00006 c @ 3.97938_0.00004 ' r_bragg 0.872036548 phase_name La5Mo2O12 scale 0.261871867 cell_volume 290.568515_0.00486316663 space_group "Immm" lebail 1 hkl_Is 'CS_G(@, 60.35218) CS_L(@, 200) Strain_L(@, 0.01426) Strain_G(@, .05) Tetragonal (@ 12.672469, @ 6.051) '(@ 8.95648, @ 6.05109) r_bragg 3.74564961 phase_name La4Mo2O10 scale @ 0.0196695614 cell_volume 970.093532 space_group "P4/m" lebail 1 hkl_Is 'CS_G(@, 300) CS_L(@, 300) Strain_L(@, 0.30099) 'Strain_G(@, 0.14076) Cubic(@ 3.14658) r_bragg 1.61490795 phase_name Mo scale @ 0.768071427 cell_volume @ 31.1543078 space_group "229" lebail 1 #endif #ifdef Do_hkl_C2m hkl_Is CS_G(@, 167.88943`_1.87823) 'CS_L(@, 300) Strain_L(@, 0.12746`_0.00193) Strain_G(@, 0.11310`_0.00336) prm xi_x 12.96251`_0.38200 min 0 max 1000 lor_fwhm = If( Mod(L,2) == 0, 0, C_star L D_spacing Lam / (Pi xi_x Cos(Th)) Rad); a @ 12.92195`_0.00054 b @ 5.93930`_0.00007 c @ 7.95872`_0.00012 ' be @ 107.92529`_0.00701 r_bragg 4.40151526 phase_name La5Mo2O12 scale 0.261871867 cell_volume 581.16072`_0.0352408494 space_group "C2/m" hkl_Is 'CS_G(@, 60.35218) CS_L(@, 126.67583`_6.18619) Strain_L(@, 0.03982`_0.01633) Strain_G(@, 0.26175`_0.01101) Tetragonal (@ 12.67082`_0.00024, @ 6.04546`_0.00017) '(@ 8.95648, @ 6.05109) r_bragg 1.30433464 phase_name La4Mo2O10 scale @ 0.0248996911`_0.000287 cell_volume 970.596065`_0.0464902654 space_group "P4/m" lebail 1 hkl_Is 'CS_G(@, 300) CS_L(@, 300) Strain_L(@, 0.30099) 'Strain_G(@, 0.14076) Cubic(@ 3.14658) r_bragg 1.61490795 phase_name Mo scale @ 0.768071427 cell_volume @ 31.1543078 space_group "229" lebail 1 #endif #ifdef Do_str_Immm str CS_G(@, 212.31791`_4.83261) 'CS_L(@, 300) Strain_L(@, 0.14415`_0.00183) Strain_G(@, 0.14163`_0.00349) a @ 12.29464`_0.00008 b @ 5.93891`_0.00004 c @ 3.97949`_0.00003 ' r_bragg 3.83438807 phase_name La5Mo2O12 scale @ 0.00104788237`_0.000337 space_group "Immm" Phase_Density_g_on_cm3( 6.15869`_0.00014) MVW( 1077.764, 290.569468`_0.003501134, 87.491`_4.546) prm !ocL 0.49751_0.00144 site La1 num_posns 4 x @ 0.31341`_0.00009 y =0; : 0.00000 z =1/2; : 0.50000 occ La !oL1 1 beq 1.1720`_0.1287 site La2 num_posns 2 x =1/2; : 0.50000 y =1/2; : 0.50000 z =0; : 0.00000 occ La oL2 =ocL; : 0.49751_0.00144 beq !b1 0.6773`_0.1342 site Mo1 num_posns 4 x =1/2; : 0.50000 y @ 0.28359`_0.00041 z =0; : 0.00000 occ Mo oM1 =1-ocL; : 0.50249_0.00144 beq !b1 0.6773`_0.1342 site O1 num_posns 8 x @ 0.16177`_0.00057 y =1/4; : 0.25000 z =1/2; : 0.50000 occ O !oO1 1 beq 1.3442`_0.2048 site O2 num_posns 4 x =1/2; : 0.50000 y =0; : 0.00000 z @ 0.32787`_0.00382 occ O !oO2 0.4948_0.0123 beq 1.3261`_0.5325 site O3 num_posns 4 x =1/2; : 0.50000 y =1/2; : 0.50000 z @ 0.39246`_0.00515 occ O !oO3 0.4911_0.0115 beq 2.4411`_0.6096 str CS_G(, 119.30340) 'CS_L(@, 300) Strain_L(, 0.19984) 'Strain_G(@, 0.14076) Cubic( 3.14689) r_bragg 2.79359503 phase_name "Mo_str" scale @ 0.00131288227`_0.000399 cell_volume @ 31.1633894 space_group "229" site Mo x = 0; y = 0; z = 0; occ Mo 1 beq 0.0950 str 'CS_G(@, 147.64198) CS_L(, 200) 'Strain_L(@, 0.29873) Strain_G(, .049852) Tetragonal (@ 12.66753`_0.00022, @ 6.04985`_0.00014) r_bragg 11.6382796 phase_name "La4Mo2O10_str" MVW( 3629.994, @ 970.798085`_0.0399936385, 10.416`_4.119) scale @ 1.1087045e-005`_3.44e-006 ' scale @ 0.0861982682 space_group "P4/m" site La1 num_posns 4 x 0.22629 y 0.10469 z = 0.00000; occ La 1 beq !bl2 3.3668 '3.3715 site La2 num_posns 4 x 0.27870 y 0.39965 z = 0.00000; occ La 1 beq !bl2 3.3668 '3.3715 site La3 num_posns 4 x 0.28804 y -0.08988 z = 0.50000; occ La 1 beq !bl2 3.3668 '3.3715 site La4 num_posns 4 x 0.36566 y 0.20385 z = 0.50000; occ La 1 beq !bl2 3.3668 '3.3715 site Mo1 num_posns 2 x =0.00000; y =0.00000; z 0.25269 occ Mo 1 beq !bm1 1.1392 '2.1448 site Mo2 num_posns 2 x =0.50000; y =0.50000; z 0.36761 occ Mo 1 beq !bm1 1.1392 '2.1448 site Mo3 num_posns 4 x =0.00000; y =0.50000; z 0.19014 occ Mo 1 beq !bm1 1.1392 '2.1448 site O1 num_posns 8 x 0.50996 y 0.64449 z 0.71727 occ O 1 beq !bm1 1.1392_LIMIT_MIN_0.25 min 0.25 max 4 site O2 num_posns 8 x -0.02689 y 0.86247 z 0.69774 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O3 num_posns 8 x 0.23894 y 0.75502 z 0.17293 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O4 num_posns 8 x 0.08567 y 0.68293 z -0.00078 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O5 num_posns 4 x 0.53187 y 0.81652 z =0.00000; occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O6 num_posns 4 x 0.68857 y -0.17039 z =0.50000; occ O 1 beq !bm1 1.1392 min 0.25 max 4 #endif #ifdef Do_str_C2m str CS_G(@, 194.31215_2.33661) Strain_L(@, 0.18454_0.00109) be @ 107.93802_0.00211 a @ 12.92223_0.00020 b @ 5.93953_0.00005 c @ 7.95890_0.00007 prm !xi_x 12.96251`_0.38200 min 0 max 1000 lor_fwhm = If( Mod(L,2) == 0, 0, C_star L D_spacing Lam / (Pi xi_x Cos(Th)) Rad); r_bragg 4.50870305 phase_name "La5Mo2O12" space_group C2/m Phase_Density_g_on_cm3( 6.12230_0.00014) MVW( 2142.726, 581.16735_0.0132616323, 87.716_3.465) scale @ 0.000175575651_4.36e-005 prm !ocL 0.73005_0.00227 prm !frac1 0.89 '0.86229_0.01423 min 0 max 1 prm ocO = frac1*ocL; : 0.64974 prm ocO2 = frac1*(1-ocL); : 0.24026 site La1 num_posns 4 x @ 0.31417_0.00017 y = 0; : 0.00000 z @ 0.17195_0.00036 occ La !oL1 1 beq 1.1645_0.0873 site La2 num_posns 4 x @ 0.31273_0.00016 y = 0; : 0.00000 z @ 0.65859_0.00036 occ La !oL2 1 beq 1.8803_0.1015 site La3 num_posns 2 x = 0; : 0.00000 y = 0; : 0.00000 z = 1/2; : 0.50000 occ La oL3 =ocL; : 0.7300 beq !bm 1.5027_0.0573 site Mo1 num_posns 4 x = 0; : 0.00000 y !My 0.21604_0.00036 z = 0; : 0.00000 occ Mo oM1 =ocL; : 0.7300 beq !bm 1.5027_0.0573 site O1 num_posns 8 x @ 0.33904_0.00075 y @ 0.25067_0.00154 z @ 0.41282_0.00200 occ O !oO1 1 beq !bo 0.9654_0.1263 site O2 num_posns 8 x @ 0.16026_0.00073 y @ 0.24893_0.00158 z @ 0.06709_0.00183 occ O !oO2 1 beq !bo 0.9654_0.1263 site O3 num_posns 4 x O3x -0.00709_0.00257 y = 0; : 0.00000 z O3z 0.80170_0.00225 occ O oO3 = ocO; : 0.6497 beq !bo 0.9654_0.1263 site O4 num_posns 4 x O4x 0.01500_0.00180 y = 1/2; : 0.50000 z O4z 0.18187_0.00198 occ O oO4 = ocO; : 0.6497 beq !bo 0.9654_0.1263 site La3A num_posns 2 x = 0; : 0.00000 y = 0; : 0.00000 z = 0; : 0.00000 occ La oL4 =1-ocL; : 0.2700 beq !bm 1.5027_0.0573 site Mo1A num_posns 4 x = 0; : 0.00000 y =My; : 0.21604 z = 1/2; : 0.50000 occ Mo oM2 =1-ocL; : 0.2700 beq !bm 1.5027_0.0573 site O3A num_posns 4 x =O3x; : -0.00709_0.00257 y = 0; : 0.00000 z =O3z-0.5; : 0.30170_0.00225 occ O oO5 =ocO2; : 0.2403 beq !bo 0.9654_0.1263 site O4A num_posns 4 x =O4x; : 0.01500_0.00180 y = 1/2; : 0.50000 z =O4z+0.5; : 0.68187_0.00198 occ O oO6 =ocO2; : 0.2403 beq !bo 0.9654_0.1263 prm Locc = (4*oL1)+(4*oL2)+(2*oL3)+(2*oL4); : 10.00000 prm Mocc = (4*oM1)+(4*oM2); : 4.00000 prm Oocc = (8*oO1)+(8*oO2)+(4*oO3)+(4*oO4)+(4*oO5)+(4*oO6); : 23.12000 str CS_G(, 119.30340) 'CS_L(@, 300) Strain_L(, 0.19984) 'Strain_G(@, 0.14076) Cubic( 3.14689) r_bragg 3.81980447 phase_name "Mo_str" scale @ 0.000869341085_0.000205 cell_volume @ 31.1633894 space_group "229" site Mo x = 0; y = 0; z = 0; occ Mo 1 beq 0.0950 str 'CS_G(@, 147.64198) CS_L(, 200) 'Strain_L(@, 0.29873) Strain_G(, .049852) Tetragonal (@ 12.66754_0.00017, @ 6.05077_0.00011) r_bragg 10.46946 phase_name "La4Mo2O10" MVW( 3629.994, @ 970.945697_0.0311662306, 10.198_3.135) scale @ 7.21242283e-006_1.74e-006 ' scale @ 0.0861982682 space_group "P4/m" 'Phase_LAC_1_on_cm( 1539.421349) 'Phase_Density_g_on_cm3( 6.193882485) site La1 num_posns 4 x 0.22629 y 0.10469 z = 0.00000; occ La 1 beq !bl2 3.3668 '3.3715 site La2 num_posns 4 x 0.27870 y 0.39965 z = 0.00000; occ La 1 beq !bl2 3.3668 '3.3715 site La3 num_posns 4 x 0.28804 y -0.08988 z = 0.50000; occ La 1 beq !bl2 3.3668 '3.3715 site La4 num_posns 4 x 0.36566 y 0.20385 z = 0.50000; occ La 1 beq !bl2 3.3668 '3.3715 site Mo1 num_posns 2 x =0.00000; y =0.00000; z 0.25269 occ Mo 1 beq !bm1 1.1392 '2.1448 site Mo2 num_posns 2 x =0.50000; y =0.50000; z 0.36761 occ Mo 1 beq !bm1 1.1392 '2.1448 site Mo3 num_posns 4 x =0.00000; y =0.50000; z 0.19014 occ Mo 1 beq !bm1 1.1392 '2.1448 site O1 num_posns 8 x 0.50996 y 0.64449 z 0.71727 occ O 1 beq !bm1 1.1392_LIMIT_MIN_0.25 min 0.25 max 4 site O2 num_posns 8 x -0.02689 y 0.86247 z 0.69774 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O3 num_posns 8 x 0.23894 y 0.75502 z 0.17293 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O4 num_posns 8 x 0.08567 y 0.68293 z -0.00078 occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O5 num_posns 4 x 0.53187 y 0.81652 z =0.00000; occ O 1 beq !bm1 1.1392 min 0.25 max 4 site O6 num_posns 4 x 0.68857 y -0.17039 z =0.50000; occ O 1 beq !bm1 1.1392 min 0.25 max 4 #endif