# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/014ff21e-cab0-4392-83fa-e452f9a2d192/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 Hg6BiAs4Cl7 / Pa-3 (205) / materials id 570652](https://mdr.nims.go.jp/datasets/4a2c10c6-438e-453f-b390-b5147f0b940b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Hg # 9 coordinates: [ 0.180654579999999, 0.304192080000001, 0.448932150000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.319345420000001, 0.804192080000001, 0.448932150000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.051067850000000, 0.680654579999999, 0.304192080000001 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.680654579999999, 0.304192080000001, 0.051067850000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.448932150000000, 0.319345420000001, 0.804192080000001 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.680654579999999, 0.195807919999999, 0.551067850000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.319345420000001, 0.695807919999999, 0.948932150000000 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.695807919999999, 0.551067850000000, 0.819345420000001 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.819345420000001, 0.804192080000001, 0.051067850000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.551067850000000, 0.819345420000001, 0.695807919999999 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.195807919999999, 0.948932150000000, 0.180654579999999 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.804192080000001, 0.448932150000000, 0.319345420000001 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.051067850000000, 0.819345420000001, 0.804192080000001 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.551067850000000, 0.680654579999999, 0.195807919999999 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.819345420000001, 0.695807919999999, 0.551067850000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.695807919999999, 0.948932150000000, 0.319345420000001 ] mass: 200.590000 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 26 - symbol: Bi # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 27 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.236216870000003, 0.763783129999997, 0.263783129999997 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.147513969999999, 0.352486030000001, 0.647513969999999 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.647513969999999, 0.352486030000001, 0.852486030000001 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.736216870000003, 0.736216870000003, 0.736216870000003 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.852486030000001, 0.647513969999999, 0.352486030000001 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.352486030000001, 0.852486030000001, 0.647513969999999 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.852486030000001, 0.852486030000001, 0.852486030000001 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.736216870000003, 0.763783129999997, 0.236216870000003 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.263783129999997, 0.263783129999997, 0.263783129999997 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.263783129999997, 0.236216870000003, 0.763783129999997 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.352486030000001, 0.647513969999999, 0.147513969999999 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.236216870000003, 0.736216870000003, 0.763783129999997 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.763783129999997, 0.236216870000003, 0.736216870000003 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.647513969999999, 0.147513969999999, 0.352486030000001 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.763783129999997, 0.263783129999997, 0.236216870000003 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.147513969999999, 0.147513969999999, 0.147513969999999 ] mass: 74.921600 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.955267809999981, 0.946830319999987, 0.288844349999998 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.788844349999998, 0.955267809999981, 0.553169680000013 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.553169680000013, 0.711155650000002, 0.455267809999981 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.446830319999987, 0.211155650000002, 0.044732190000019 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.553169680000013, 0.788844349999998, 0.955267809999981 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.955267809999981, 0.553169680000013, 0.788844349999998 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.044732190000019, 0.053169680000013, 0.711155650000002 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.711155650000002, 0.455267809999981, 0.553169680000013 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.044732190000019, 0.446830319999987, 0.211155650000002 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.288844349999998, 0.955267809999981, 0.946830319999987 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.544732190000019, 0.053169680000013, 0.788844349999998 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.053169680000013, 0.711155650000002, 0.044732190000019 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.455267809999981, 0.553169680000013, 0.711155650000002 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.053169680000013, 0.788844349999998, 0.544732190000019 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.211155650000002, 0.044732190000019, 0.446830319999987 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.544732190000019, 0.446830319999987, 0.288844349999998 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.946830319999987, 0.288844349999998, 0.955267809999981 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.455267809999981, 0.946830319999987, 0.211155650000002 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.788844349999998, 0.544732190000019, 0.053169680000013 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.446830319999987, 0.288844349999998, 0.544732190000019 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.946830319999987, 0.211155650000002, 0.455267809999981 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.288844349999998, 0.544732190000019, 0.446830319999987 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.211155650000002, 0.455267809999981, 0.946830319999987 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.711155650000002, 0.044732190000019, 0.053169680000013 ] mass: 35.453000 reduced_to: 72nac: born_effective_charge: - # 1 (Hg) - [ 1.122875971111110, -0.477194850000000, 0.007554780000000 ] - [ -0.279774060000000, 2.336708341111112, -0.535671280000000 ] - [ -0.003982400000000, -0.597085630000000, 1.112727851111111 ] - # 2 (Hg) - [ 2.336708341111112, 0.535671280000000, -0.279774060000000 ] - [ 0.597085630000000, 1.112727851111111, 0.003982400000000 ] - [ -0.477194850000000, -0.007554780000000, 1.122875971111110 ] - # 3 (Hg) - [ 1.122875971111110, 0.477194850000000, 0.007554780000000 ] - [ 0.279774060000000, 2.336708341111112, 0.535671280000000 ] - [ -0.003982400000000, 0.597085630000000, 1.112727851111111 ] - # 4 (Hg) - [ 1.122875971111110, -0.477194850000000, -0.007554780000000 ] - [ -0.279774060000000, 2.336708341111112, 0.535671280000000 ] - [ 0.003982400000000, 0.597085630000000, 1.112727851111111 ] - # 5 (Hg) - [ 2.336708341111112, -0.535671280000000, -0.279774060000000 ] - [ -0.597085630000000, 1.112727851111111, -0.003982400000000 ] - [ -0.477194850000000, 0.007554780000000, 1.122875971111110 ] - # 6 (Hg) - [ 2.336708341111112, -0.535671280000000, 0.279774060000000 ] - [ -0.597085630000000, 1.112727851111111, 0.003982400000000 ] - [ 0.477194850000000, -0.007554780000000, 1.122875971111110 ] - # 7 (Hg) - [ 1.122875971111110, 0.477194850000000, -0.007554780000000 ] - [ 0.279774060000000, 2.336708341111112, -0.535671280000000 ] - [ 0.003982400000000, -0.597085630000000, 1.112727851111111 ] - # 8 (Hg) - [ 1.112727851111111, -0.003982400000000, -0.597085630000000 ] - [ 0.007554780000000, 1.122875971111110, -0.477194850000000 ] - [ -0.535671280000000, -0.279774060000000, 2.336708341111112 ] - # 9 (Hg) - [ 1.112727851111111, 0.003982400000000, -0.597085630000000 ] - [ -0.007554780000000, 1.122875971111110, 0.477194850000000 ] - [ -0.535671280000000, 0.279774060000000, 2.336708341111112 ] - # 10 (Hg) - [ 1.112727851111111, -0.003982400000000, 0.597085630000000 ] - [ 0.007554780000000, 1.122875971111110, 0.477194850000000 ] - [ 0.535671280000000, 0.279774060000000, 2.336708341111112 ] - # 11 (Hg) - [ 2.336708341111112, 0.535671280000000, -0.279774060000000 ] - [ 0.597085630000000, 1.112727851111111, 0.003982400000000 ] - [ -0.477194850000000, -0.007554780000000, 1.122875971111110 ] - # 12 (Hg) - [ 1.112727851111111, 0.003982400000000, 0.597085630000000 ] - [ -0.007554780000000, 1.122875971111110, -0.477194850000000 ] - [ 0.535671280000000, -0.279774060000000, 2.336708341111112 ] - # 13 (Hg) - [ 2.336708341111112, 0.535671280000000, 0.279774060000000 ] - [ 0.597085630000000, 1.112727851111111, -0.003982400000000 ] - [ 0.477194850000000, 0.007554780000000, 1.122875971111110 ] - # 14 (Hg) - [ 1.112727851111111, -0.003982400000000, 0.597085630000000 ] - [ 0.007554780000000, 1.122875971111110, 0.477194850000000 ] - [ 0.535671280000000, 0.279774060000000, 2.336708341111112 ] - # 15 (Hg) - [ 1.112727851111111, 0.003982400000000, 0.597085630000000 ] - [ -0.007554780000000, 1.122875971111110, -0.477194850000000 ] - [ 0.535671280000000, -0.279774060000000, 2.336708341111112 ] - # 16 (Hg) - [ 1.122875971111110, 0.477194850000000, -0.007554780000000 ] - [ 0.279774060000000, 2.336708341111112, -0.535671280000000 ] - [ 0.003982400000000, -0.597085630000000, 1.112727851111111 ] - # 17 (Hg) - [ 1.112727851111111, -0.003982400000000, -0.597085630000000 ] - [ 0.007554780000000, 1.122875971111110, -0.477194850000000 ] - [ -0.535671280000000, -0.279774060000000, 2.336708341111112 ] - # 18 (Hg) - [ 2.336708341111112, -0.535671280000000, 0.279774060000000 ] - [ -0.597085630000000, 1.112727851111111, 0.003982400000000 ] - [ 0.477194850000000, -0.007554780000000, 1.122875971111110 ] - # 19 (Hg) - [ 1.122875971111110, -0.477194850000000, 0.007554780000000 ] - [ -0.279774060000000, 2.336708341111112, -0.535671280000000 ] - [ -0.003982400000000, -0.597085630000000, 1.112727851111111 ] - # 20 (Hg) - [ 1.122875971111110, 0.477194850000000, 0.007554780000000 ] - [ 0.279774060000000, 2.336708341111112, 0.535671280000000 ] - [ -0.003982400000000, 0.597085630000000, 1.112727851111111 ] - # 21 (Hg) - [ 2.336708341111112, -0.535671280000000, -0.279774060000000 ] - [ -0.597085630000000, 1.112727851111111, -0.003982400000000 ] - [ -0.477194850000000, 0.007554780000000, 1.122875971111110 ] - # 22 (Hg) - [ 2.336708341111112, 0.535671280000000, 0.279774060000000 ] - [ 0.597085630000000, 1.112727851111111, -0.003982400000000 ] - [ 0.477194850000000, 0.007554780000000, 1.122875971111110 ] - # 23 (Hg) - [ 1.112727851111111, 0.003982400000000, -0.597085630000000 ] - [ -0.007554780000000, 1.122875971111110, 0.477194850000000 ] - [ -0.535671280000000, 0.279774060000000, 2.336708341111112 ] - # 24 (Hg) - [ 1.122875971111110, -0.477194850000000, -0.007554780000000 ] - [ -0.279774060000000, 2.336708341111112, 0.535671280000000 ] - [ 0.003982400000000, 0.597085630000000, 1.112727851111111 ] - # 25 (Bi) - [ 4.651795721111109, 0.167338720000000, 0.090443390000000 ] - [ 0.090443390000000, 4.651795721111109, -0.167338720000000 ] - [ 0.167338720000000, -0.090443390000000, 4.651795721111109 ] - # 26 (Bi) - [ 4.651795721111109, 0.167338720000000, -0.090443390000000 ] - [ 0.090443390000000, 4.651795721111109, 0.167338720000000 ] - [ -0.167338720000000, 0.090443390000000, 4.651795721111109 ] - # 27 (Bi) - [ 4.651795721111109, -0.167338720000000, -0.090443390000000 ] - [ -0.090443390000000, 4.651795721111109, -0.167338720000000 ] - [ -0.167338720000000, -0.090443390000000, 4.651795721111109 ] - # 28 (Bi) - [ 4.651795721111109, -0.167338720000000, 0.090443390000000 ] - [ -0.090443390000000, 4.651795721111109, 0.167338720000000 ] - [ 0.167338720000000, 0.090443390000000, 4.651795721111109 ] - # 29 (As) - [ -0.090497428888889, 0.068849150000000, 0.093073060000000 ] - [ 0.093073060000000, -0.090497428888889, -0.068849150000000 ] - [ 0.068849150000000, -0.093073060000000, -0.090497428888889 ] - # 30 (As) - [ 0.271541051111111, -1.081362590000000, 0.923277220000000 ] - [ -0.923277220000000, 0.271541051111111, -1.081362590000000 ] - [ 1.081362590000000, -0.923277220000000, 0.271541051111111 ] - # 31 (As) - [ 0.271541051111111, -1.081362590000000, -0.923277220000000 ] - [ -0.923277220000000, 0.271541051111111, 1.081362590000000 ] - [ -1.081362590000000, 0.923277220000000, 0.271541051111111 ] - # 32 (As) - [ -0.090497428888889, -0.068849150000000, -0.093073060000000 ] - [ -0.093073060000000, -0.090497428888889, -0.068849150000000 ] - [ -0.068849150000000, -0.093073060000000, -0.090497428888889 ] - # 33 (As) - [ 0.271541051111111, -1.081362590000000, 0.923277220000000 ] - [ -0.923277220000000, 0.271541051111111, -1.081362590000000 ] - [ 1.081362590000000, -0.923277220000000, 0.271541051111111 ] - # 34 (As) - [ 0.271541051111111, 1.081362590000000, -0.923277220000000 ] - [ 0.923277220000000, 0.271541051111111, -1.081362590000000 ] - [ -1.081362590000000, -0.923277220000000, 0.271541051111111 ] - # 35 (As) - [ 0.271541051111111, 1.081362590000000, 0.923277220000000 ] - [ 0.923277220000000, 0.271541051111111, 1.081362590000000 ] - [ 1.081362590000000, 0.923277220000000, 0.271541051111111 ] - # 36 (As) - [ -0.090497428888889, 0.068849150000000, -0.093073060000000 ] - [ 0.093073060000000, -0.090497428888889, 0.068849150000000 ] - [ -0.068849150000000, 0.093073060000000, -0.090497428888889 ] - # 37 (As) - [ -0.090497428888889, -0.068849150000000, -0.093073060000000 ] - [ -0.093073060000000, -0.090497428888889, -0.068849150000000 ] - [ -0.068849150000000, -0.093073060000000, -0.090497428888889 ] - # 38 (As) - [ -0.090497428888889, 0.068849150000000, -0.093073060000000 ] - [ 0.093073060000000, -0.090497428888889, 0.068849150000000 ] - [ -0.068849150000000, 0.093073060000000, -0.090497428888889 ] - # 39 (As) - [ 0.271541051111111, -1.081362590000000, -0.923277220000000 ] - [ -0.923277220000000, 0.271541051111111, 1.081362590000000 ] - [ -1.081362590000000, 0.923277220000000, 0.271541051111111 ] - # 40 (As) - [ -0.090497428888889, -0.068849150000000, 0.093073060000000 ] - [ -0.093073060000000, -0.090497428888889, 0.068849150000000 ] - [ 0.068849150000000, 0.093073060000000, -0.090497428888889 ] - # 41 (As) - [ -0.090497428888889, 0.068849150000000, 0.093073060000000 ] - [ 0.093073060000000, -0.090497428888889, -0.068849150000000 ] - [ 0.068849150000000, -0.093073060000000, -0.090497428888889 ] - # 42 (As) - [ 0.271541051111111, 1.081362590000000, -0.923277220000000 ] - [ 0.923277220000000, 0.271541051111111, -1.081362590000000 ] - [ -1.081362590000000, -0.923277220000000, 0.271541051111111 ] - # 43 (As) - [ -0.090497428888889, -0.068849150000000, 0.093073060000000 ] - [ -0.093073060000000, -0.090497428888889, 0.068849150000000 ] - [ 0.068849150000000, 0.093073060000000, -0.090497428888889 ] - # 44 (As) - [ 0.271541051111111, 1.081362590000000, 0.923277220000000 ] - [ 0.923277220000000, 0.271541051111111, 1.081362590000000 ] - [ 1.081362590000000, 0.923277220000000, 0.271541051111111 ] - # 45 (Cl) - [ -1.801452048888890, -0.320872830000000, -0.241880520000000 ] - [ -0.208509870000000, -1.716135628888888, -0.151457240000000 ] - [ -0.227633670000000, -0.104830810000000, -2.400529658888890 ] - # 46 (Cl) - [ -2.400529658888890, -0.227633670000000, 0.104830810000000 ] - [ -0.241880520000000, -1.801452048888890, 0.320872830000000 ] - [ 0.151457240000000, 0.208509870000000, -1.716135628888888 ] - # 47 (Cl) - [ -1.716135628888888, -0.151457240000000, 0.208509870000000 ] - [ -0.104830810000000, -2.400529658888890, 0.227633670000000 ] - [ 0.320872830000000, 0.241880520000000, -1.801452048888890 ] - # 48 (Cl) - [ -1.716135628888888, 0.151457240000000, 0.208509870000000 ] - [ 0.104830810000000, -2.400529658888890, -0.227633670000000 ] - [ 0.320872830000000, -0.241880520000000, -1.801452048888890 ] - # 49 (Cl) - [ -1.716135628888888, 0.151457240000000, 0.208509870000000 ] - [ 0.104830810000000, -2.400529658888890, -0.227633670000000 ] - [ 0.320872830000000, -0.241880520000000, -1.801452048888890 ] - # 50 (Cl) - [ -1.801452048888890, 0.320872830000000, -0.241880520000000 ] - [ 0.208509870000000, -1.716135628888888, 0.151457240000000 ] - [ -0.227633670000000, 0.104830810000000, -2.400529658888890 ] - # 51 (Cl) - [ -1.801452048888890, -0.320872830000000, -0.241880520000000 ] - [ -0.208509870000000, -1.716135628888888, -0.151457240000000 ] - [ -0.227633670000000, -0.104830810000000, -2.400529658888890 ] - # 52 (Cl) - [ -2.400529658888890, 0.227633670000000, -0.104830810000000 ] - [ 0.241880520000000, -1.801452048888890, 0.320872830000000 ] - [ -0.151457240000000, 0.208509870000000, -1.716135628888888 ] - # 53 (Cl) - [ -1.801452048888890, 0.320872830000000, -0.241880520000000 ] - [ 0.208509870000000, -1.716135628888888, 0.151457240000000 ] - [ -0.227633670000000, 0.104830810000000, -2.400529658888890 ] - # 54 (Cl) - [ -2.400529658888890, -0.227633670000000, -0.104830810000000 ] - [ -0.241880520000000, -1.801452048888890, -0.320872830000000 ] - [ -0.151457240000000, -0.208509870000000, -1.716135628888888 ] - # 55 (Cl) - [ -1.801452048888890, -0.320872830000000, 0.241880520000000 ] - [ -0.208509870000000, -1.716135628888888, 0.151457240000000 ] - [ 0.227633670000000, 0.104830810000000, -2.400529658888890 ] - # 56 (Cl) - [ -1.716135628888888, -0.151457240000000, -0.208509870000000 ] - [ -0.104830810000000, -2.400529658888890, -0.227633670000000 ] - [ -0.320872830000000, -0.241880520000000, -1.801452048888890 ] - # 57 (Cl) - [ -2.322272618888889, -1.197771100000000, 1.157952190000000 ] - [ -1.157952190000000, -2.322272618888889, 1.197771100000000 ] - [ 1.197771100000000, 1.157952190000000, -2.322272618888889 ] - # 58 (Cl) - [ -1.801452048888890, 0.320872830000000, 0.241880520000000 ] - [ 0.208509870000000, -1.716135628888888, -0.151457240000000 ] - [ 0.227633670000000, -0.104830810000000, -2.400529658888890 ] - # 59 (Cl) - [ -2.322272618888889, 1.197771100000000, -1.157952190000000 ] - [ 1.157952190000000, -2.322272618888889, 1.197771100000000 ] - [ -1.197771100000000, 1.157952190000000, -2.322272618888889 ] - # 60 (Cl) - [ -1.716135628888888, 0.151457240000000, -0.208509870000000 ] - [ 0.104830810000000, -2.400529658888890, 0.227633670000000 ] - [ -0.320872830000000, 0.241880520000000, -1.801452048888890 ] - # 61 (Cl) - [ -2.400529658888890, -0.227633670000000, 0.104830810000000 ] - [ -0.241880520000000, -1.801452048888890, 0.320872830000000 ] - [ 0.151457240000000, 0.208509870000000, -1.716135628888888 ] - # 62 (Cl) - [ -1.801452048888890, 0.320872830000000, 0.241880520000000 ] - [ 0.208509870000000, -1.716135628888888, -0.151457240000000 ] - [ 0.227633670000000, -0.104830810000000, -2.400529658888890 ] - # 63 (Cl) - [ -1.716135628888888, -0.151457240000000, -0.208509870000000 ] - [ -0.104830810000000, -2.400529658888890, -0.227633670000000 ] - [ -0.320872830000000, -0.241880520000000, -1.801452048888890 ] - # 64 (Cl) - [ -1.801452048888890, -0.320872830000000, 0.241880520000000 ] - [ -0.208509870000000, -1.716135628888888, 0.151457240000000 ] - [ 0.227633670000000, 0.104830810000000, -2.400529658888890 ] - # 65 (Cl) - [ -2.400529658888890, 0.227633670000000, 0.104830810000000 ] - [ 0.241880520000000, -1.801452048888890, -0.320872830000000 ] - [ 0.151457240000000, -0.208509870000000, -1.716135628888888 ] - # 66 (Cl) - [ -1.716135628888888, -0.151457240000000, 0.208509870000000 ] - [ -0.104830810000000, -2.400529658888890, 0.227633670000000 ] - [ 0.320872830000000, 0.241880520000000, -1.801452048888890 ] - # 67 (Cl) - [ -1.716135628888888, 0.151457240000000, -0.208509870000000 ] - [ 0.104830810000000, -2.400529658888890, 0.227633670000000 ] - [ -0.320872830000000, 0.241880520000000, -1.801452048888890 ] - # 68 (Cl) - [ -2.322272618888889, 1.197771100000000, 1.157952190000000 ] - [ 1.157952190000000, -2.322272618888889, -1.197771100000000 ] - [ 1.197771100000000, -1.157952190000000, -2.322272618888889 ] - # 69 (Cl) - [ -2.400529658888890, 0.227633670000000, -0.104830810000000 ] - [ 0.241880520000000, -1.801452048888890, 0.320872830000000 ] - [ -0.151457240000000, 0.208509870000000, -1.716135628888888 ] - # 70 (Cl) - [ -2.322272618888889, -1.197771100000000, -1.157952190000000 ] - [ -1.157952190000000, -2.322272618888889, -1.197771100000000 ] - [ -1.197771100000000, -1.157952190000000, -2.322272618888889 ] - # 71 (Cl) - [ -2.400529658888890, 0.227633670000000, 0.104830810000000 ] - [ 0.241880520000000, -1.801452048888890, -0.320872830000000 ] - [ 0.151457240000000, -0.208509870000000, -1.716135628888888 ] - # 72 (Cl) - [ -2.400529658888890, -0.227633670000000, -0.104830810000000 ] - [ -0.241880520000000, -1.801452048888890, -0.320872830000000 ] - [ -0.151457240000000, -0.208509870000000, -1.716135628888888 ] dielectric_constant: - [ 8.976577870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.976577870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.976577870000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0116199635359734, 0.0250095465508123, -0.0118109706944603 ] - [ 0.0033272614187377, 0.0136335912322688, -0.0265151753070347 ] - [ 0.0114511227673626, -0.0245458600431542, 0.0128985480620369 ] - [ 0.0017466112902745, 0.0077377331247759, 0.0289322801571261 ] - [ -0.0262324516015511, 0.0130925637626295, 0.0063595013242989 ] - [ -0.0043809628897187, 0.0264611219431285, 0.0134393522786551 ] - [ 0.0041274907002399, -0.0252794292322492, 0.0156177552231791 ] - [ -0.0193081263316827, -0.0173135469295539, -0.0150810261679341 ] - [ -0.0098255248080506, 0.0113886548120235, -0.0259568411756700 ] - [ 0.0293045211174429, -0.0052207272706205, 0.0037401936905917 ] - [ -0.0225411676655958, 0.0135842617954467, 0.0144001247128025 ] - [ 0.0253507252703548, -0.0159692581019706, 0.0015243109720926 ] - [ 0.0135739428835547, -0.0205575760287591, -0.0171211606620516 ] - [ 0.0075923696060795, 0.0163743487771813, -0.0239632348794544 ] - [ 0.0115636743111833, 0.0145874183593060, -0.0235263397500644 ] - [ 0.0025971486279643, -0.0160890456967710, -0.0251872473202508 ] - [ -0.0265084639846841, -0.0117205753261241, -0.0077414114473625 ] - [ -0.0193364151584158, -0.0226515774089195, -0.0036068115710577 ] - [ -0.0171992520630591, -0.0089874883478727, 0.0228781726033399 ] - [ -0.0101065618355004, 0.0272005155573888, 0.0076150746074778 ] - [ -0.0239745420025572, 0.0071774804790750, -0.0165440354732490 ] - [ 0.0188371559400834, 0.0087314985096889, 0.0216546182110025 ] - [ -0.0237986024206897, 0.0154598926132138, 0.0097271909208073 ] - [ 0.0249074261853394, -0.0104907023656865, -0.0130217235685776 ] - [ -0.0153575305356138, -0.0082567801819027, 0.0244125344213875 ] - [ 0.0264296587089826, 0.0124916345716844, -0.0067403417015905 ] - [ -0.0041361232688000, 0.0296422873492666, 0.0020560362372297 ] - [ 0.0181168705958585, -0.0079519167416036, 0.0225509649449313 ] - [ 0.0187328767864785, 0.0058909808388740, -0.0226798516762926 ] - [ 0.0165521565631139, -0.0239402018931837, -0.0072727468279715 ] - [ -0.0008322145853608, 0.0021682266788041, -0.0299099684378509 ] - [ -0.0080955126592820, -0.0154494168162533, 0.0244085680616679 ] - [ -0.0073498315072543, 0.0187017128605348, 0.0222761287681922 ] - [ -0.0165397993934434, -0.0170486520934888, -0.0183242598164245 ] - [ 0.0221817955916017, -0.0197412744906982, 0.0042720048941111 ] - 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[ 0.0243916907016919, 0.0169573041419740, -0.0041827336694543 ] - [ 0.0082269387132802, 0.0211387846995815, -0.0196333711020973 ] - [ 0.0273526235972634, -0.0059150069319488, 0.0108095640680570 ] - [ -0.0215295925871463, -0.0164497736027745, 0.0128795027640417 ] - [ -0.0255432352557878, 0.0137759668408450, -0.0076003861919919 ] - [ -0.0045489472006766, 0.0271036223548896, 0.0120291618414995 ] - [ 0.0118737847040356, 0.0223016010234737, 0.0161756554300593 ] - [ -0.0071510986641669, 0.0172790618440428, -0.0234583846350318 ] - [ -0.0179214276712088, 0.0239835359809494, -0.0019006399122759 ] - [ -0.0220912973597107, -0.0187765689858705, -0.0077081150798161 ] - [ -0.0046170716049288, 0.0004259583169897, -0.0296395210708127 ] - [ -0.0203844408416746, 0.0156384225599414, 0.0154891675505491 ] - [ -0.0241329921532151, 0.0168001018823094, -0.0059460294715786 ] - [ 0.0244601354352536, -0.0018196928391268, 0.0172739831092971 ] - [ 0.0065094393663733, -0.0170313114713538, -0.0238235519749101 ] - [ -0.0162360245504479, 0.0120125015804470, -0.0221831312617721 ] - 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