!begin distortionFile #version of isodistort !isodistortVersion 6.1.11 #do not hide new subgroup tree feature !hideSubgroupTreeFalse #string containing parent space group !parentString 227 Fd-3m Oh-7 #string containing lattice parameters of parent !lattParamString a=10.72250, b=10.72250, c=10.72250, alpha=90.00000, beta=90.00000, gamma=90.00000 #for each wyckoff position: string !wyckoffString 16c (0,0,0) 16d (1/2,1/2,1/2) 48f (x,1/8,1/8), x=0.42420 8a (1/8,1/8,1/8) #string containing order parameter and subgroup !orderParamString Subgroup: 7 Pc, basis={(1,1/2,1/2),(0,1/2,-1/2),(0,1,1)}, origin=(0,0,0), s=4, i=96 #string containing information about distorted structure !subgroupString Space group: 7 Pc Cs-2, Lattice parameters: a=13.11003, b=7.57183, c=15.13246, alpha=90.00000, beta=54.75086, gamma=90.00000, Atomic positions: Bi1_1_1 2a (x,y,z), x=-0.47932, y=-0.45970, z=0.25296, Bi1_1_2 2a (x,y,z), x=-0.02068, y=-0.04030, z=0.02364, Bi1_2_1 2a (x,y,z), x=0.02138, y=-0.03940, z=0.25281, Bi1_2_2 2a (x,y,z), x=0.47862, y=-0.46060, z=-0.47581, Bi1_3_1 2a (x,y,z), x=0.27752, y=0.22450, z=0.48166, Bi1_3_2 2a (x,y,z), x=0.22248, y=0.27550, z=0.00918, Bi1_4_1 2a (x,y,z), x=-0.25000, y=0.25000, z=0.01756, Bi1_5_1 2a (x,y,z), x=-0.25000, y=0.25000, z=0.48064, Sn1_1_1 2a (x,y,z), x=-0.00022, y=-0.49860, z=-0.49954, Sn1_1_2 2a (x,y,z), x=-0.49978, y=-0.00140, z=-0.24976, Sn1_2_1 2a (x,y,z), x=-0.49904, y=0.00270, z=-0.49779, Sn1_2_2 2a (x,y,z), x=-0.00096, y=0.49730, z=0.25317, Sn1_3_1 2a (x,y,z), x=-0.25000, y=0.25000, z=0.25030, Sn1_4_1 2a (x,y,z), x=-0.25000, y=0.25000, z=-0.24480, Sn1_5_1 2a (x,y,z), x=0.25406, y=-0.25210, z=0.25061, Sn1_5_2 2a (x,y,z), x=0.24594, y=-0.24790, z=-0.24533, O1_1_1 2a (x,y,z), x=0.37560, y=-0.19730, z=-0.41200, O1_1_2 2a (x,y,z), x=0.12440, y=-0.30270, z=0.21360, O1_2_1 2a (x,y,z), x=0.37240, y=-0.20370, z=0.08240, O1_2_2 2a (x,y,z), x=0.12760, y=-0.29630, z=-0.29520, O1_3_1 2a (x,y,z), x=-0.12000, y=0.29880, z=-0.41170, O1_3_2 2a (x,y,z), x=-0.38000, y=0.20120, z=-0.28170, O1_4_1 2a (x,y,z), x=-0.12880, y=0.30360, z=0.08290, O1_4_2 2a (x,y,z), x=-0.37120, y=0.19640, z=0.20410, O1_5_1 2a (x,y,z), x=0.36640, y=0.18650, z=0.29470, O1_5_2 2a (x,y,z), x=0.13360, y=0.31350, z=-0.08890, O1_6_1 2a (x,y,z), x=0.38440, y=0.21000, z=-0.21920, O1_6_2 2a (x,y,z), x=0.11560, y=0.29000, z=0.41520, O1_7_1 2a (x,y,z), x=-0.12040, y=-0.29060, z=0.28540, O1_7_2 2a (x,y,z), x=-0.37960, y=-0.20940, z=0.41500, O1_8_1 2a (x,y,z), x=-0.13200, y=-0.30520, z=-0.20730, O1_8_2 2a (x,y,z), x=-0.36800, y=-0.19480, z=-0.08930, O1_9_1 2a (x,y,z), x=0.06760, y=-0.47080, z=-0.40960, O1_9_2 2a (x,y,z), x=0.43240, y=-0.02920, z=-0.09200, O1_10_1 2a (x,y,z), x=-0.42360, y=-0.00430, z=-0.41050, O1_10_2 2a (x,y,z), x=-0.07640, y=-0.49570, z=0.41590, O1_11_1 2a (x,y,z), x=-0.32200, y=-0.49900, z=0.27340, O1_11_2 2a (x,y,z), x=-0.17800, y=-0.00100, z=0.20140, O1_12_1 2a (x,y,z), x=0.17680, y=-0.00410, z=0.27580, O1_12_2 2a (x,y,z), x=0.32320, y=-0.49590, z=-0.29740, O2_1_1 2a (x,y,z), x=0.36960, y=-0.49820, z=0.44870, O2_1_2 2a (x,y,z), x=0.13040, y=-0.00180, z=0.06830, O2_2_1 2a (x,y,z), x=-0.12880, y=0.00280, z=0.44800, O2_2_2 2a (x,y,z), x=-0.37120, y=0.49720, z=-0.43080 #string containing lattice parameters of undistorted subgroup !subLattParamString a=13.13233, b=7.58195, c=15.16390, alpha=90.00000, beta=54.73561, gamma=90.00000 #space group setting of parent !parentSetting 334 #space group setting: monoclinic axes !settingAxesM a(b)c #space group setting: monoclinic cell !settingCell 1 #space group setting: origin !settingOrigin 2 #space group setting: axes for R hexagonal !settingAxesH h #space group setting: axes for orthorhombic !settingAxesO abc #superspace group setting !settingSSG standard #lattice parameters !lattParam 10.722500 10.722500 10.722500 90.000000 90.000000 90.000000 #number of wyckoff positions !wyckoffCount 4 #for each wyckoff position: position number !wyckoffNumber 3 4 6 1 #for each wyckoff position: type of atom !wyckoffAtomType 1 2 3 3 #for each wyckoff position: wyckoff position symbol !wyckoffPos Bi1 Sn1 O1 O2 #for each wyckoff position: symbol for type of atom !wyckoffAtom Bi Sn O O #for each wyckoff position: position parameters !wyckoffParam 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.424200 0.000000 0.000000 0.000000 0.000000 0.000000 #for each wyckoff position: occupation !wyckoffOccupation 1.000000 1.000000 1.000000 1.000000 #include pivot atoms !includePivot F #for each wyckoff position: include displacive distortions !includeDisplacive T T T T #for each wyckoff position: include ordering distortions !includeOrdering F F F F #for each wyckoff position: include magnetic distortions !includeMagnetic F F F F #for each wyckoff position: include rotational distortions !includeRotational F F F F #for each wyckoff position: include ellipsoidal distortions !includeEllipsoidal F F F F #include strain distortions !includeStrain T #version of irrep matrices !irrepVersion 3 #number of primary IRs !irrepCount 0 #isotropy subgroup number !isoNumber 0 #space group of isotropy subgroup !subgroup 7 #lattice basis vector and origin of subgroup !basisOrigin 2 0 0 0 1 1 0 -1 1 0 0 0 1 #name of file containing modes !modesFileName isodistort_70239.iso #name of file containing information about atomic positions in subgroup !atomsFileName isodistort_45859.iso #maximum number of displacive modes for a single wyckoff position !maxDisplaciveModes 72 #for each displacive mode in each wyckoff position: mode coefficient !displaciveModesCoef 0.000000 0.000000 0.000000 0.101030 0.000000 0.324510 -0.797110 0.863060 -0.863060 -0.017680 0.017680 0.025650 -0.025650 0.157940 -0.157940 0.006820 0.006820 0.000000 0.002630 0.000000 0.011140 -0.078920 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.046750 0.000000 0.123500 0.017260 0.031090 -0.031090 0.017600 0.017600 0.017160 0.017160 -0.080930 -0.080930 -0.001140 -0.001140 0.000000 -0.030640 0.000000 0.043580 0.002360 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.056640 0.143800 0.000000 0.000000 0.000000 0.012870 0.000000 -0.051200 0.000000 -0.076930 0.000000 0.000000 0.000000 -0.037530 0.000000 -0.000950 0.000000 -0.378530 0.058570 0.331140 -0.002630 0.002630 -0.438450 0.438450 -0.027610 0.027610 0.010450 -0.010450 -0.000190 0.000190 -0.011270 0.011270 -0.073430 0.073430 -0.001710 0.001710 0.012850 0.012850 0.109730 0.109730 0.163250 0.163250 0.021710 0.021710 0.031650 0.031650 0.044760 0.044760 -0.021120 -0.021120 0.106340 0.106340 0.000000 0.005690 0.000000 0.018200 0.000000 0.133440 0.000000 0.019030 0.000000 -0.019030 -0.067860 -0.045840 -0.075060 -0.022790 0.038600 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.139510 0.000000 0.366710 -0.019300 0.019300 0.030020 0.030020 0.000000 -0.024260 -0.002140 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 #maximum number of ordering modes for a single wyckoff position !maxOrderingModes 0 #maximum number of magnetic modes for a single wyckoff position !maxMagneticModes 0 #maximum number of rotational modes for a single wyckoff position !maxRotationalModes 0 #maximum number of ellipsoidal modes for a single wyckoff position !maxEllipsoidalModes 0 #for each strain mode: mode coefficient !strainModesCoef -0.002840 0.000160 0.000000 -0.000520 0.000000 0.000000 #atomic radius in applet !atomicRadius 0.400000 #maximum bond length in applet !maxBondLength 2.500000 #length of magnetic moment vectors in applet !angstromsPerMagneton 0.500000 #length of rotational moment vectors in applet !angstromsPerRadian 4.000000 #default value of Uiso in applet !uisoDefault 0.040000 #applet width in pixels !appletWidth 1024 #maximum displacement mode coefficient in applet !maxDisplaciveModeCoef 1.000000 #maximum strain mode coefficient in applet !maxStrainModeCoef 0.100000 #maximum ordering mode coefficient in applet !maxOrderingModeCoef 1.000000 #maximum magnetic mode coefficient in applet !maxMagneticModeCoef 1.000000 #maximum rotational mode coefficient in applet !maxRotationalModeCoef 0.125000 #maximum ellipsoidal mode coefficient in applet !maxEllipsoidalModeCoef 1.000000 #include strain modes in TOPAS.STR !includeStrainTopas F !end distortionFile #modes file !begin modesFile #maximum number of atoms in applet for each wyckoff position !maxAtomsApplet 56 #maximum number of displacive modes for each wyckoff position !maxDisplaciveModes 72 #maximum number of magnetic modes for each wyckoff position !maxMagneticModes 0 #maximum number of rotational modes for each wyckoff position !maxRotationalModes 0 #maximum number of ellipsoidal modes for each wyckoff position !maxEllipsoidalModes 0 #maximum number of ordering modes for each wyckoff position !maxOrderingModes 0 #number of IRs !irrepCount 15 #for each wyckoff position: number of atoms in unit cell !atomCount 16 16 48 8 #for each wyckoff position: number of atoms in applet !atomCountApplet 37 28 56 12 #for each wyckoff position: number of displacive modes !displaciveModesCount 24 24 72 12 #for each wyckoff position: number of magnetic modes !magneticModesCount 0 0 0 0 #for each wyckoff position: number of rotational modes !rotationalModesCount 0 0 0 0 #for each wyckoff position: number of ellipsoidal modes !ellipsoidalModesCount 0 0 0 0 #for each wyckoff position: number of ordering modes !orderingModesCount 0 0 0 0 #number of strain modes !strainModesCount 4 #for each wyckoff position: number of wyckoff positions in subgroup !wyckoffSubgroupCount 8 8 24 4 #number of incommensurate modulations !modCount 0 #maximum number of incommensurate modulations for each IR !maxMod 0 #size of subgroup unit cell !subgroupCellSize 4 #for each IR: IR number !irrepNumber 10114 10116 10117 10118 10120 10121 10122 10123 10137 10138 10139 10141 10142 10144 10145 #for each IR: dimension of matrix !irrepDim 1 2 3 3 1 2 3 3 4 8 4 8 6 6 6 #for each IR: magnetic or not !irrepMagnetic F F F F F F F F F F F F F F F #for each IR: k vector parameters !kvecParam 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 1 0 0 2 1 0 0 2 1 0 0 2 1 0 0 2 1 0 0 2 1 0 0 2 #for each IR: isotropy subgroup !isoSubgroup 227 141 12 12 216 119 8 46 14 14 14 14 25 53 62 #for each IR: lattice basis vector and origin for isotropy subgroup !isoBasisOrigin 0 -1 0 -1 0 0 0 0 -1 0 0 0 1 0 1 0 -1 0 1 1 -1 0 3 -5 3 8 -1 0 0 0 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 8 0 1 0 -1 0 1 1 -1 0 1 1 1 8 -1 0 0 0 1 0 0 0 -1 0 0 0 1 1 0 -1 0 0 1 0 -1 0 1 0 -1 2 -2 0 0 2 -1 -1 0 -1 1 1 0 -1 2 -2 0 0 2 -1 -1 0 -1 1 1 0 -1 2 -2 0 0 2 -1 -1 0 -1 1 2 0 -1 2 -2 0 0 2 -1 -1 0 -1 1 2 0 -1 2 0 1 -1 -1 0 0 -1 1 1 -1 0 0 4 0 1 -1 -1 0 0 -1 1 1 0 0 0 1 1 0 0 0 1 -1 -1 1 1 0 1 0 2 #for each IR: size of unit cell of isotropy subgroup !isoSubgroupCellSize 1 1 1 1 1 1 1 1 4 4 4 4 2 2 2 #for each IR: number of degrees of freedom in order parameter !orderParamFree 1 1 1 2 1 1 2 1 2 2 2 2 2 1 1 #for each IR: order parameter !orderParam 1.00000000 1.00000000 1.73205081 0.00000000 1.00000000 -1.00000000 1.00000000 0.00000000 1.00000000 0.00000000 1.00000000 0.00000000 1.00000000 1.00000000 1.73205081 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 1.00000000 0.00000000 -1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.57735027 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.57735027 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 -1.73205081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 -1.73205081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 -1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 #for each IR: index of isotropy subgroup !isoSubgroupIndex 1 3 12 12 2 6 24 12 48 48 48 48 24 12 12 #for each IR: number of incommensurate modulations !irrepModCount 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 #IR for each displacive mode !displaciveModeIrrep 5 6 7 7 7 7 8 9 9 10 10 10 10 10 10 12 12 13 13 13 13 14 15 15 5 6 7 7 7 7 8 10 10 11 11 12 12 12 12 12 12 13 13 13 13 14 15 15 1 2 3 3 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 4 4 7 7 10 10 12 12 13 13 14 15 #IR of wyckoff point group for each displacive mode !displaciveModePGIrrep 3338 3339 3338 3338 3339 3339 3339 3339 3339 3338 3338 3339 3339 3339 3339 3339 3339 3338 3338 3339 3339 3339 3338 3339 3338 3339 3338 3338 3339 3339 3339 3339 3339 3339 3339 3338 3338 3339 3339 3339 3339 3338 3338 3339 3339 3339 3338 3339 396 396 398 399 396 396 398 398 399 399 396 396 396 396 398 398 399 399 398 399 398 398 399 399 396 396 396 396 398 398 398 398 399 399 399 399 398 398 399 399 396 396 396 396 398 398 398 398 399 399 399 399 396 396 396 396 396 396 398 398 399 399 396 398 398 399 399 396 398 398 399 399 4423 4423 4423 4423 4423 4423 4423 4423 4423 4423 4423 4423 #IR for each strain mode !strainModeIrrep 1 2 4 4 #scale for each displacive mode !displaciveModeScale 4.00000000 4.00000000 4.00000000 2.82842712 4.00000000 3.26598632 3.26598632 3.46410162 3.46410162 2.82842712 2.82842712 3.46410162 3.46410162 3.46410162 3.46410162 2.00000000 2.00000000 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 4.00000000 4.00000000 4.00000000 2.82842712 4.00000000 3.26598632 3.26598632 2.00000000 2.00000000 3.46410162 3.46410162 2.82842712 2.82842712 2.92770022 2.92770022 2.58198890 2.58198890 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 6.92820323 4.89897949 4.00000000 4.00000000 5.65685425 4.00000000 4.00000000 5.65685425 4.00000000 5.65685425 6.92820323 4.89897949 4.00000000 5.65685425 5.65685425 4.00000000 5.65685425 4.00000000 4.00000000 4.00000000 4.89897949 4.89897949 4.89897949 4.89897949 4.00000000 4.00000000 4.00000000 4.00000000 4.00000000 4.00000000 3.46410162 3.46410162 3.46410162 3.46410162 4.00000000 4.00000000 4.89897949 4.89897949 4.89897949 4.89897949 4.00000000 4.00000000 4.00000000 4.00000000 4.00000000 4.00000000 3.46410162 3.46410162 3.46410162 3.46410162 4.00000000 4.00000000 5.65685425 5.65685425 2.82842712 2.82842712 2.82842712 2.82842712 5.65685425 5.65685425 5.65685425 5.65685425 5.65685425 5.65685425 2.82842712 5.65685425 2.82842712 5.65685425 5.65685425 2.82842712 5.65685425 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 2.82842712 #normalization for each displacive mode !displaciveModeNorm 0.02692237 0.01903699 0.02692237 0.02855549 0.01903699 0.02019178 0.02331546 0.03807398 0.03807398 0.03807398 0.03807398 0.03807398 0.03807398 0.03807398 0.03807398 0.06594607 0.06594607 0.03807398 0.02855549 0.02692237 0.02692237 0.02331546 0.02855549 0.02692237 0.02692237 0.01903699 0.02692237 0.02855549 0.01903699 0.02019178 0.02331546 0.06594607 0.06594607 0.03807398 0.03807398 0.03807398 0.03807398 0.01702720 0.02554080 0.05108161 0.05108161 0.03807398 0.02855549 0.02692237 0.02692237 0.02331546 0.02855549 0.02692237 0.01346119 0.01903699 0.01648652 0.01648652 0.01648652 0.02331546 0.01648652 0.01165773 0.01648652 0.01165773 0.01346119 0.01903699 0.02331546 0.01648652 0.01165773 0.01648652 0.01165773 0.01648652 0.01648652 0.01648652 0.02692237 0.02692237 0.02692237 0.02692237 0.02331546 0.02331546 0.02331546 0.02331546 0.01648652 0.01648652 0.03807398 0.03807398 0.03807398 0.03807398 0.01648652 0.01648652 0.02692237 0.02692237 0.02692237 0.02692237 0.02331546 0.02331546 0.02331546 0.02331546 0.01648652 0.01648652 0.03807398 0.03807398 0.03807398 0.03807398 0.01648652 0.01648652 0.01648652 0.01648652 0.03297304 0.03297304 0.03297304 0.03297304 0.01165773 0.01165773 0.01165773 0.01165773 0.01648652 0.01165773 0.02331546 0.01165773 0.02331546 0.01648652 0.01165773 0.02331546 0.01165773 0.02331546 0.02331546 0.03297304 0.03297304 0.02331546 0.04663092 0.04663092 0.04663092 0.04663092 0.03297304 0.03297304 0.02331546 0.02331546 #normalization for each strain mode !strainModeNorm 0.57735027 0.81649658 1.00000000 1.41421356 #lattice parameters of subgroup !subgroupLattParam 13.13232688 7.58195246 15.16390492 90.00000000 54.73561032 90.00000000 #lattice basis vectors and origin of parent wrt subgroup !parentBasisOrigin 1.00000000 0.00000000 -0.50000000 0.00000000 1.00000000 0.50000000 0.00000000 -1.00000000 0.50000000 0.00000000 0.00000000 0.00000000 #nearest neighbor distance !NearDistance 2.06239253 #components of each strain mode !strainModes 1.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 -0.50000000 -0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 #subgroup wyckoff position of each atom in applet !subgroupWyckoff 1 1 2 2 3 3 4 4 5 6 7 8 6 5 8 7 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 5 7 6 8 1 1 2 2 3 3 4 4 5 6 7 8 6 5 8 7 1 1 2 2 3 3 3 3 4 4 4 4 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 12 6 5 8 7 10 9 12 11 13 14 15 16 17 18 19 20 21 21 22 22 23 23 24 24 14 13 16 15 18 17 20 19 1 1 3 3 21 21 24 24 1 1 2 2 3 3 4 4 1 1 3 3 #position of each atom in applet !atomPos 0.000000000000 0.000000000000 0.000000000000 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