# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7647a552-f621-43fa-a1b4-ca9e70956153/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for CsPdCl3 / Ibam (72) / materials id 29882](https://mdr.nims.go.jp/datasets/273092e9-8e29-4cab-8e71-77a570d76d3c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -5.212499405000000, 6.741979800000000, 4.333026214999999 ] # a - [ 5.212499405000000, -6.741979800000000, 4.333026214999999 ] # b - [ 5.212499405000000, 6.741979800000000, -4.333026214999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.106130343151284, 0.562798577864202, 0.668928921015486 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.893869656848716, 0.437201422135798, 0.331071078984514 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.393869656848716, 0.062798577864202, 0.456668234712918 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.606130343151284, 0.937201422135798, 0.543331765287082 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.003976305103706, 0.851022976492670, 0.854999281596376 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.996023694896294, 0.148977023507330, 0.145000718403624 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.496023694896294, 0.351022976492670, 0.847046671388964 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.503976305103706, 0.648977023507330, 0.152953328611036 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.289428796133649, 0.780068579131142, 0.069497375264791 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.710571203866351, 0.219931420868858, 0.930502624735209 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.210571203866351, 0.280068579131142, 0.490639782997493 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.789428796133649, 0.719931420868858, 0.509360217002507 ] mass: 35.453000 - symbol: Pd # 13 coordinates: [ 0.947698029655864, 0.646843304074213, 0.594541333730077 ] mass: 106.420000 - symbol: Pd # 14 coordinates: [ 0.052301970344136, 0.353156695925787, 0.405458666269923 ] mass: 106.420000 - symbol: Pd # 15 coordinates: [ 0.552301970344136, 0.146843304074213, 0.699145274418349 ] mass: 106.420000 - symbol: Pd # 16 coordinates: [ 0.447698029655864, 0.853156695925787, 0.300854725581651 ] mass: 106.420000 - symbol: Cs # 17 coordinates: [ 0.426154050218434, 0.250000000000000, 0.176154050218434 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.073845949781566, 0.250000000000000, 0.823845949781566 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.573845949781566, 0.750000000000000, 0.823845949781566 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.926154050218434, 0.750000000000000, 0.176154050218434 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.074162191942491, 0.115392793671339 ] # a* - [ 0.095923272340402, 0.000000000000000, 0.115392793671339 ] # b* - [ 0.095923272340402, 0.074162191942491, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.424998810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.483959600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.666052429999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.562798577864202, 0.106130343151284, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.437201422135798, 0.893869656848716, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.562798577864202, 0.893869656848716, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.437201422135798, 0.106130343151284, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.851022976492670, 0.003976305103706, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.148977023507330, 0.996023694896294, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.851022976492670, 0.996023694896294, 0.500000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.148977023507330, 0.003976305103706, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.280068579131142, 0.789428796133649, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.719931420868858, 0.210571203866351, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.280068579131142, 0.210571203866351, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.719931420868858, 0.789428796133649, 0.000000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.062798577864202, 0.606130343151284, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Pd # 32 coordinates: [ 0.853156695925787, 0.447698029655865, 0.000000000000000 ] mass: 106.420000 reduced_to: 28 - symbol: Cs # 33 coordinates: [ 0.500000000000000, 0.676154050218434, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.323845949781566, 0.750000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.323845949781566, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.676154050218434, 0.250000000000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.176154050218434, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 38 coordinates: [ 0.000000000000000, 0.823845949781566, 0.250000000000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 39 coordinates: [ 0.000000000000000, 0.823845949781566, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.176154050218434, 0.750000000000000 ] mass: 132.905452 reduced_to: 36supercell: lattice: - [ 10.424998810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.483959600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.332104859999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.562798577864202, 0.106130343151284, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.562798577864202, 0.106130343151284, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.437201422135798, 0.893869656848716, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.437201422135798, 0.893869656848716, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.562798577864202, 0.893869656848716, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.562798577864202, 0.893869656848716, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.437201422135798, 0.106130343151284, 0.250000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.437201422135798, 0.106130343151284, 0.750000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.851022976492670, 0.003976305103706, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.851022976492670, 0.003976305103706, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.148977023507330, 0.996023694896294, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.148977023507330, 0.996023694896294, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.851022976492670, 0.996023694896294, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.851022976492670, 0.996023694896294, 0.750000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.148977023507330, 0.003976305103706, 0.250000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.148977023507330, 0.003976305103706, 0.750000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.280068579131142, 0.789428796133649, 0.250000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.280068579131142, 0.789428796133649, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.719931420868858, 0.210571203866351, 0.250000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.719931420868858, 0.210571203866351, 0.750000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.280068579131142, 0.210571203866351, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.280068579131142, 0.210571203866351, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.719931420868858, 0.789428796133649, 0.000000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.719931420868858, 0.789428796133649, 0.500000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.062798577864202, 0.606130343151284, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - 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symbol: Pd # 53 coordinates: [ 0.646843304074213, 0.052301970344136, 0.250000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 54 coordinates: [ 0.646843304074213, 0.052301970344136, 0.750000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 55 coordinates: [ 0.353156695925787, 0.947698029655864, 0.250000000000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 56 coordinates: [ 0.353156695925787, 0.947698029655864, 0.750000000000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 57 coordinates: [ 0.146843304074213, 0.447698029655865, 0.250000000000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 58 coordinates: [ 0.146843304074213, 0.447698029655865, 0.750000000000000 ] mass: 106.420000 reduced_to: 49 - symbol: Pd # 59 coordinates: [ 0.853156695925787, 0.552301970344136, 0.250000000000000 ] mass: 106.420000 reduced_to: 51 - symbol: Pd # 60 coordinates: [ 0.853156695925787, 0.552301970344136, 0.750000000000000 ] mass: 106.420000 reduced_to: 51 - symbol: Pd # 61 coordinates: [ 0.146843304074213, 0.552301970344136, 0.000000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 62 coordinates: [ 0.146843304074213, 0.552301970344136, 0.500000000000000 ] mass: 106.420000 reduced_to: 53 - symbol: Pd # 63 coordinates: [ 0.853156695925787, 0.447698029655865, 0.000000000000000 ] mass: 106.420000 reduced_to: 55 - symbol: Pd # 64 coordinates: [ 0.853156695925787, 0.447698029655865, 0.500000000000000 ] mass: 106.420000 reduced_to: 55 - symbol: Cs # 65 coordinates: [ 0.500000000000000, 0.676154050218434, 0.375000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.676154050218434, 0.875000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.500000000000000, 0.323845949781566, 0.375000000000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.323845949781566, 0.875000000000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.500000000000000, 0.323845949781566, 0.125000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.500000000000000, 0.323845949781566, 0.625000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.500000000000000, 0.676154050218434, 0.125000000000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.500000000000000, 0.676154050218434, 0.625000000000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.176154050218434, 0.125000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 74 coordinates: [ 0.000000000000000, 0.176154050218434, 0.625000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.823845949781566, 0.125000000000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 76 coordinates: [ 0.000000000000000, 0.823845949781566, 0.625000000000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 77 coordinates: [ 0.000000000000000, 0.823845949781566, 0.375000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 78 coordinates: [ 0.000000000000000, 0.823845949781566, 0.875000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 79 coordinates: [ 0.000000000000000, 0.176154050218434, 0.375000000000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 80 coordinates: [ 0.000000000000000, 0.176154050218434, 0.875000000000000 ] mass: 132.905452 reduced_to: 71nac: born_effective_charge: - # 1 (Cl) - [ -1.001254762000000, 0.189179620000000, 0.000000000000000 ] - [ 0.096745000000000, -0.820757850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.189268538000000 ] - # 2 (Cl) - [ -1.001254762000000, 0.189179620000000, 0.000000000000000 ] - [ 0.096745000000000, -0.820757850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.189268538000000 ] - # 3 (Cl) - [ -1.001254762000000, -0.189179620000000, 0.000000000000000 ] - [ -0.096745000000000, -0.820757850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.189268538000000 ] - # 4 (Cl) - [ -1.001254762000000, -0.189179620000000, 0.000000000000000 ] - [ -0.096745000000000, -0.820757850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.189268538000000 ] - # 5 (Cl) - [ -1.364308942000000, -0.502445000000000, 0.000000000000000 ] - [ -0.220659440000000, -0.609139150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577296008000000 ] - # 6 (Cl) - [ -1.364308942000000, -0.502445000000000, 0.000000000000000 ] - [ -0.220659440000000, -0.609139150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577296008000000 ] - # 7 (Cl) - [ -1.364308942000000, 0.502445000000000, 0.000000000000000 ] - [ 0.220659440000000, -0.609139150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577296008000000 ] - # 8 (Cl) - [ -1.364308942000000, 0.502445000000000, 0.000000000000000 ] - [ 0.220659440000000, -0.609139150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577296008000000 ] - # 9 (Cl) - [ -0.634721752000000, -0.375827390000000, 0.000000000000000 ] - [ -0.191349650000000, -1.102546080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.573987918000000 ] - # 10 (Cl) - [ -0.634721752000000, -0.375827390000000, 0.000000000000000 ] - [ -0.191349650000000, -1.102546080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.573987918000000 ] - # 11 (Cl) - [ -0.634721752000000, 0.375827390000000, 0.000000000000000 ] - [ 0.191349650000000, -1.102546080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.573987918000000 ] - # 12 (Cl) - [ -0.634721752000000, 0.375827390000000, 0.000000000000000 ] - [ 0.191349650000000, -1.102546080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.573987918000000 ] - # 13 (Pd) - [ 1.568738128000000, -0.166546380000000, 0.000000000000000 ] - [ -0.191217810000000, 1.045310710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.002540598000000 ] - # 14 (Pd) - [ 1.568738128000000, -0.166546380000000, 0.000000000000000 ] - [ -0.191217810000000, 1.045310710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.002540598000000 ] - # 15 (Pd) - [ 1.568738128000000, 0.166546380000000, 0.000000000000000 ] - [ 0.191217810000000, 1.045310710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.002540598000000 ] - # 16 (Pd) - [ 1.568738128000000, 0.166546380000000, 0.000000000000000 ] - [ 0.191217810000000, 1.045310710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.002540598000000 ] - # 17 (Cs) - [ 1.431547328000000, 0.000000000000000, -0.019763650000000 ] - [ 0.000000000000000, 1.487132370000000, 0.000000000000000 ] - [ -0.004587690000000, 0.000000000000000, 1.343093062000000 ] - # 18 (Cs) - [ 1.431547328000000, 0.000000000000000, 0.019763650000000 ] - [ 0.000000000000000, 1.487132370000000, 0.000000000000000 ] - [ 0.004587690000000, 0.000000000000000, 1.343093062000000 ] - # 19 (Cs) - [ 1.431547328000000, 0.000000000000000, -0.019763650000000 ] - [ 0.000000000000000, 1.487132370000000, 0.000000000000000 ] - [ -0.004587690000000, 0.000000000000000, 1.343093062000000 ] - # 20 (Cs) - [ 1.431547328000000, 0.000000000000000, 0.019763650000000 ] - [ 0.000000000000000, 1.487132370000000, 0.000000000000000 ] - [ 0.004587690000000, 0.000000000000000, 1.343093062000000 ] dielectric_constant: - [ 4.469908370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.781933899999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.533055130000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 2 pair_distance: 8.66605243 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50, 51, 52 ] - atom: 7 pair_distance: 4.52653445 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 9 pair_distance: 3.30541980 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 10 pair_distance: 9.27503449 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 11 pair_distance: 4.56241399 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 12 pair_distance: 9.79367582 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 13 pair_distance: 5.47794016 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 15 pair_distance: 6.26768102 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 17 pair_distance: 6.76009424 displacements: - 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[ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 32 pair_distance: 11.65286789 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 33 pair_distance: 7.24069054 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146, 147, 148 ] - atom: 35 pair_distance: 6.87179202 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 37 pair_distance: 5.70205879 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 38 pair_distance: 10.37371386 displacements: - 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atom: 41 pair_distance: 3.35248502 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 171, 172, 173, 174 ] - atom: 42 pair_distance: 9.29191157 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 175, 176, 177, 178 ] - atom: 43 pair_distance: 6.42064282 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 44 pair_distance: 10.78541232 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 45 pair_distance: 7.23560037 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 47 pair_distance: 6.13678497 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 51 pair_distance: 2.30288860 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 52 pair_distance: 8.96681441 displacements: - [ 0.0051543105931826, 0.0000000000000000, 0.0085693104920411 ] - [ -0.0051543105931826, 0.0000000000000000, -0.0085693104920411 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 53 pair_distance: 4.47991043 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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atom: 65 pair_distance: 8.73423713 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 255, 256, 257, 258, 259, 260 ] - atom: 66 pair_distance: 6.22387868 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 261, 262, 263, 264, 265, 266 ] - atom: 67 pair_distance: 7.16175678 displacements: - 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