# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f5b9fa9c-6c08-4ec9-a07c-5928de462685/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 InHg6As4Cl7 / Pa-3 (205) / materials id 571341](https://mdr.nims.go.jp/datasets/d81c5dde-c40e-4793-908f-08de814df3f2) ## 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 # 27 coordinates: [ 0.318644579999998, 0.800007360000001, 0.450062119999962 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.950062119999962, 0.181355420000002, 0.199992639999999 ] mass: 200.590000 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.736451520000002, 0.736451520000002, 0.736451520000002 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.647367219999997, 0.147367219999997, 0.352632780000003 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.263548479999998, 0.263548479999998, 0.263548479999998 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.763548479999998, 0.236451520000002, 0.736451520000002 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.852632780000003, 0.852632780000003, 0.852632780000003 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.352632780000003, 0.647367219999997, 0.147367219999997 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.236451520000002, 0.763548479999998, 0.263548479999998 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.147367219999997, 0.352632780000003, 0.647367219999997 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.236451520000002, 0.736451520000002, 0.763548479999998 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.263548479999998, 0.236451520000002, 0.763548479999998 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.763548479999998, 0.263548479999998, 0.236451520000002 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.852632780000003, 0.647367219999997, 0.352632780000003 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.147367219999997, 0.147367219999997, 0.147367219999997 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.647367219999997, 0.352632780000003, 0.852632780000003 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.736451520000002, 0.763548479999998, 0.236451520000002 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.352632780000003, 0.852632780000003, 0.647367219999997 ] mass: 74.921600 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.301427890000000, 0.541311209999998, 0.450781730000001 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.041311209999998, 0.450781730000001, 0.198572110000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.698572110000000, 0.041311209999998, 0.049218269999999 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.458688790000002, 0.950781730000001, 0.198572110000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.198572110000000, 0.458688790000002, 0.950781730000001 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.450781730000001, 0.198572110000000, 0.041311209999998 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.958688790000002, 0.950781730000001, 0.301427890000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.450781730000001, 0.301427890000000, 0.541311209999998 ] mass: 35.453000 reduced_to: 54 - symbol: Cl # 55 coordinates: [ 0.801427890000000, 0.541311209999998, 0.049218269999999 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.049218269999999, 0.698572110000000, 0.041311209999998 ] mass: 35.453000 reduced_to: 56 - symbol: Cl # 57 coordinates: [ 0.549218269999999, 0.698572110000000, 0.458688790000002 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.950781730000001, 0.301427890000000, 0.958688790000002 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.698572110000000, 0.458688790000002, 0.549218269999999 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.801427890000000, 0.958688790000002, 0.549218269999999 ] mass: 35.453000 reduced_to: 60 - symbol: Cl # 61 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 62 - symbol: Cl # 63 coordinates: [ 0.541311209999998, 0.049218269999999, 0.801427890000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.301427890000000, 0.958688790000002, 0.950781730000001 ] mass: 35.453000 reduced_to: 64 - symbol: Cl # 65 coordinates: [ 0.041311209999998, 0.049218269999999, 0.698572110000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.950781730000001, 0.198572110000000, 0.458688790000002 ] mass: 35.453000 reduced_to: 66 - symbol: Cl # 67 coordinates: [ 0.198572110000000, 0.041311209999998, 0.450781730000001 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.541311209999998, 0.450781730000001, 0.301427890000000 ] mass: 35.453000 reduced_to: 68 - symbol: Cl # 69 coordinates: [ 0.049218269999999, 0.801427890000000, 0.541311209999998 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.549218269999999, 0.801427890000000, 0.958688790000002 ] mass: 35.453000 reduced_to: 70 - symbol: Cl # 71 coordinates: [ 0.958688790000002, 0.549218269999999, 0.801427890000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.458688790000002, 0.549218269999999, 0.698572110000000 ] mass: 35.453000 reduced_to: 72nac: born_effective_charge: - # 1 (In) - [ 3.464629770555558, 0.157007450000000, 0.068073680000000 ] - [ 0.068073680000000, 3.464629770555558, -0.157007450000000 ] - [ 0.157007450000000, -0.068073680000000, 3.464629770555558 ] - # 2 (In) - [ 3.464629770555558, 0.157007450000000, -0.068073680000000 ] - [ 0.068073680000000, 3.464629770555558, 0.157007450000000 ] - [ -0.157007450000000, 0.068073680000000, 3.464629770555558 ] - # 3 (In) - [ 3.464629770555558, -0.157007450000000, -0.068073680000000 ] - [ -0.068073680000000, 3.464629770555558, -0.157007450000000 ] - [ -0.157007450000000, -0.068073680000000, 3.464629770555558 ] - # 4 (In) - [ 3.464629770555558, -0.157007450000000, 0.068073680000000 ] - [ -0.068073680000000, 3.464629770555558, 0.157007450000000 ] - [ 0.157007450000000, 0.068073680000000, 3.464629770555558 ] - # 5 (Hg) - [ 1.121351190555556, -0.462427560000000, 0.015417390000000 ] - [ -0.321948330000000, 2.252581220555557, 0.541149850000000 ] - [ 0.021573250000000, 0.604753940000000, 1.100299220555556 ] - # 6 (Hg) - [ 1.121351190555556, 0.462427560000000, -0.015417390000000 ] - [ 0.321948330000000, 2.252581220555557, 0.541149850000000 ] - [ -0.021573250000000, 0.604753940000000, 1.100299220555556 ] - # 7 (Hg) - [ 1.100299220555556, 0.021573250000000, -0.604753940000000 ] - [ 0.015417390000000, 1.121351190555556, 0.462427560000000 ] - [ -0.541149850000000, 0.321948330000000, 2.252581220555557 ] - # 8 (Hg) - [ 2.252581220555557, -0.541149850000000, 0.321948330000000 ] - [ -0.604753940000000, 1.100299220555556, 0.021573250000000 ] - [ 0.462427560000000, 0.015417390000000, 1.121351190555556 ] - # 9 (Hg) - [ 1.121351190555556, 0.462427560000000, 0.015417390000000 ] - [ 0.321948330000000, 2.252581220555557, -0.541149850000000 ] - [ 0.021573250000000, -0.604753940000000, 1.100299220555556 ] - # 10 (Hg) - [ 2.252581220555557, 0.541149850000000, 0.321948330000000 ] - [ 0.604753940000000, 1.100299220555556, -0.021573250000000 ] - [ 0.462427560000000, -0.015417390000000, 1.121351190555556 ] - # 11 (Hg) - [ 2.252581220555557, 0.541149850000000, 0.321948330000000 ] - [ 0.604753940000000, 1.100299220555556, -0.021573250000000 ] - [ 0.462427560000000, -0.015417390000000, 1.121351190555556 ] - # 12 (Hg) - [ 1.100299220555556, -0.021573250000000, 0.604753940000000 ] - [ -0.015417390000000, 1.121351190555556, 0.462427560000000 ] - [ 0.541149850000000, 0.321948330000000, 2.252581220555557 ] - # 13 (Hg) - [ 2.252581220555557, -0.541149850000000, -0.321948330000000 ] - [ -0.604753940000000, 1.100299220555556, -0.021573250000000 ] - [ -0.462427560000000, -0.015417390000000, 1.121351190555556 ] - # 14 (Hg) - [ 1.121351190555556, 0.462427560000000, 0.015417390000000 ] - [ 0.321948330000000, 2.252581220555557, -0.541149850000000 ] - [ 0.021573250000000, -0.604753940000000, 1.100299220555556 ] - # 15 (Hg) - [ 1.121351190555556, 0.462427560000000, -0.015417390000000 ] - [ 0.321948330000000, 2.252581220555557, 0.541149850000000 ] - [ -0.021573250000000, 0.604753940000000, 1.100299220555556 ] - # 16 (Hg) - [ 1.121351190555556, -0.462427560000000, 0.015417390000000 ] - [ -0.321948330000000, 2.252581220555557, 0.541149850000000 ] - [ 0.021573250000000, 0.604753940000000, 1.100299220555556 ] - # 17 (Hg) - [ 2.252581220555557, 0.541149850000000, -0.321948330000000 ] - [ 0.604753940000000, 1.100299220555556, 0.021573250000000 ] - [ -0.462427560000000, 0.015417390000000, 1.121351190555556 ] - # 18 (Hg) - [ 1.100299220555556, -0.021573250000000, -0.604753940000000 ] - [ -0.015417390000000, 1.121351190555556, -0.462427560000000 ] - [ -0.541149850000000, -0.321948330000000, 2.252581220555557 ] - # 19 (Hg) - [ 1.100299220555556, -0.021573250000000, -0.604753940000000 ] - [ -0.015417390000000, 1.121351190555556, -0.462427560000000 ] - [ -0.541149850000000, -0.321948330000000, 2.252581220555557 ] - # 20 (Hg) - [ 2.252581220555557, 0.541149850000000, -0.321948330000000 ] - [ 0.604753940000000, 1.100299220555556, 0.021573250000000 ] - [ -0.462427560000000, 0.015417390000000, 1.121351190555556 ] - # 21 (Hg) - [ 1.100299220555556, 0.021573250000000, 0.604753940000000 ] - [ 0.015417390000000, 1.121351190555556, -0.462427560000000 ] - [ 0.541149850000000, -0.321948330000000, 2.252581220555557 ] - # 22 (Hg) - [ 1.100299220555556, 0.021573250000000, -0.604753940000000 ] - [ 0.015417390000000, 1.121351190555556, 0.462427560000000 ] - [ -0.541149850000000, 0.321948330000000, 2.252581220555557 ] - # 23 (Hg) - [ 1.121351190555556, -0.462427560000000, -0.015417390000000 ] - [ -0.321948330000000, 2.252581220555557, -0.541149850000000 ] - [ -0.021573250000000, -0.604753940000000, 1.100299220555556 ] - # 24 (Hg) - [ 2.252581220555557, -0.541149850000000, 0.321948330000000 ] - [ -0.604753940000000, 1.100299220555556, 0.021573250000000 ] - [ 0.462427560000000, 0.015417390000000, 1.121351190555556 ] - # 25 (Hg) - [ 1.121351190555556, -0.462427560000000, -0.015417390000000 ] - [ -0.321948330000000, 2.252581220555557, -0.541149850000000 ] - [ -0.021573250000000, -0.604753940000000, 1.100299220555556 ] - # 26 (Hg) - [ 1.100299220555556, 0.021573250000000, 0.604753940000000 ] - [ 0.015417390000000, 1.121351190555556, -0.462427560000000 ] - [ 0.541149850000000, -0.321948330000000, 2.252581220555557 ] - # 27 (Hg) - [ 1.100299220555556, -0.021573250000000, 0.604753940000000 ] - [ -0.015417390000000, 1.121351190555556, 0.462427560000000 ] - [ 0.541149850000000, 0.321948330000000, 2.252581220555557 ] - # 28 (Hg) - [ 2.252581220555557, -0.541149850000000, -0.321948330000000 ] - [ -0.604753940000000, 1.100299220555556, -0.021573250000000 ] - [ -0.462427560000000, -0.015417390000000, 1.121351190555556 ] - # 29 (As) - [ -0.113224609444444, -0.030089790000000, -0.068546370000000 ] - [ -0.068546370000000, -0.113224609444444, -0.030089790000000 ] - [ -0.030089790000000, -0.068546370000000, -0.113224609444444 ] - # 30 (As) - [ 0.319675150555556, 1.085803980000000, -0.926518590000000 ] - [ 0.926518590000000, 0.319675150555556, -1.085803980000000 ] - [ -1.085803980000000, -0.926518590000000, 0.319675150555556 ] - # 31 (As) - [ -0.113224609444444, -0.030089790000000, -0.068546370000000 ] - [ -0.068546370000000, -0.113224609444444, -0.030089790000000 ] - [ -0.030089790000000, -0.068546370000000, -0.113224609444444 ] - # 32 (As) - [ -0.113224609444444, 0.030089790000000, 0.068546370000000 ] - [ 0.068546370000000, -0.113224609444444, -0.030089790000000 ] - [ 0.030089790000000, -0.068546370000000, -0.113224609444444 ] - # 33 (As) - [ 0.319675150555556, 1.085803980000000, 0.926518590000000 ] - [ 0.926518590000000, 0.319675150555556, 1.085803980000000 ] - [ 1.085803980000000, 0.926518590000000, 0.319675150555556 ] - # 34 (As) - [ 0.319675150555556, -1.085803980000000, -0.926518590000000 ] - [ -0.926518590000000, 0.319675150555556, 1.085803980000000 ] - [ -1.085803980000000, 0.926518590000000, 0.319675150555556 ] - # 35 (As) - [ -0.113224609444444, 0.030089790000000, 0.068546370000000 ] - [ 0.068546370000000, -0.113224609444444, -0.030089790000000 ] - [ 0.030089790000000, -0.068546370000000, -0.113224609444444 ] - # 36 (As) - [ 0.319675150555556, -1.085803980000000, 0.926518590000000 ] - [ -0.926518590000000, 0.319675150555556, -1.085803980000000 ] - [ 1.085803980000000, -0.926518590000000, 0.319675150555556 ] - # 37 (As) - [ -0.113224609444444, -0.030089790000000, 0.068546370000000 ] - [ -0.068546370000000, -0.113224609444444, 0.030089790000000 ] - [ 0.030089790000000, 0.068546370000000, -0.113224609444444 ] - # 38 (As) - [ -0.113224609444444, 0.030089790000000, -0.068546370000000 ] - [ 0.068546370000000, -0.113224609444444, 0.030089790000000 ] - [ -0.030089790000000, 0.068546370000000, -0.113224609444444 ] - # 39 (As) - [ -0.113224609444444, -0.030089790000000, 0.068546370000000 ] - [ -0.068546370000000, -0.113224609444444, 0.030089790000000 ] - [ 0.030089790000000, 0.068546370000000, -0.113224609444444 ] - # 40 (As) - [ 0.319675150555556, -1.085803980000000, 0.926518590000000 ] - [ -0.926518590000000, 0.319675150555556, -1.085803980000000 ] - [ 1.085803980000000, -0.926518590000000, 0.319675150555556 ] - # 41 (As) - [ 0.319675150555556, 1.085803980000000, 0.926518590000000 ] - [ 0.926518590000000, 0.319675150555556, 1.085803980000000 ] - [ 1.085803980000000, 0.926518590000000, 0.319675150555556 ] - # 42 (As) - [ 0.319675150555556, -1.085803980000000, -0.926518590000000 ] - [ -0.926518590000000, 0.319675150555556, 1.085803980000000 ] - [ -1.085803980000000, 0.926518590000000, 0.319675150555556 ] - # 43 (As) - [ -0.113224609444444, 0.030089790000000, -0.068546370000000 ] - [ 0.068546370000000, -0.113224609444444, 0.030089790000000 ] - [ -0.030089790000000, 0.068546370000000, -0.113224609444444 ] - # 44 (As) - [ 0.319675150555556, 1.085803980000000, -0.926518590000000 ] - [ 0.926518590000000, 0.319675150555556, -1.085803980000000 ] - [ -1.085803980000000, -0.926518590000000, 0.319675150555556 ] - # 45 (Cl) - [ -1.691517809444444, 0.037553990000000, 0.109624120000000 ] - [ 0.051788490000000, -1.840187899444445, 0.229732460000000 ] - [ 0.070184590000000, 0.124612480000000, -1.762371369444444 ] - # 46 (Cl) - [ -1.840187899444445, 0.229732460000000, -0.051788490000000 ] - [ 0.124612480000000, -1.762371369444443, -0.070184590000000 ] - [ -0.037553990000000, -0.109624120000000, -1.691517809444445 ] - # 47 (Cl) - [ -1.691517809444444, -0.037553990000000, 0.109624120000000 ] - [ -0.051788490000000, -1.840187899444445, -0.229732460000000 ] - [ 0.070184590000000, -0.124612480000000, -1.762371369444444 ] - # 48 (Cl) - [ -2.237839959444444, -1.186091260000000, 1.147747880000000 ] - [ -1.147747880000000, -2.237839959444444, 1.186091260000000 ] - [ 1.186091260000000, 1.147747880000000, -2.237839959444444 ] - # 49 (Cl) - [ -1.840187899444445, -0.229732460000000, 0.051788490000000 ] - [ -0.124612480000000, -1.762371369444443, -0.070184590000000 ] - [ 0.037553990000000, -0.109624120000000, -1.691517809444445 ] - # 50 (Cl) - [ -1.691517809444444, 0.037553990000000, -0.109624120000000 ] - [ 0.051788490000000, -1.840187899444445, -0.229732460000000 ] - [ -0.070184590000000, -0.124612480000000, -1.762371369444444 ] - # 51 (Cl) - [ -1.762371369444443, -0.070184590000000, 0.124612480000000 ] - [ -0.109624120000000, -1.691517809444444, -0.037553990000000 ] - [ 0.229732460000000, -0.051788490000000, -1.840187899444445 ] - # 52 (Cl) - [ -2.237839959444444, -1.186091260000000, -1.147747880000000 ] - [ -1.147747880000000, -2.237839959444444, -1.186091260000000 ] - [ -1.186091260000000, -1.147747880000000, -2.237839959444444 ] - # 53 (Cl) - [ -1.840187899444445, -0.229732460000000, -0.051788490000000 ] - [ -0.124612480000000, -1.762371369444443, 0.070184590000000 ] - [ -0.037553990000000, 0.109624120000000, -1.691517809444445 ] - # 54 (Cl) - [ -1.762371369444443, 0.070184590000000, 0.124612480000000 ] - [ 0.109624120000000, -1.691517809444444, 0.037553990000000 ] - [ 0.229732460000000, 0.051788490000000, -1.840187899444445 ] - # 55 (Cl) - [ -1.691517809444444, 0.037553990000000, -0.109624120000000 ] - [ 0.051788490000000, -1.840187899444445, -0.229732460000000 ] - [ -0.070184590000000, -0.124612480000000, -1.762371369444444 ] - # 56 (Cl) - [ -1.762371369444443, 0.070184590000000, -0.124612480000000 ] - [ 0.109624120000000, -1.691517809444444, -0.037553990000000 ] - [ -0.229732460000000, -0.051788490000000, -1.840187899444445 ] - # 57 (Cl) - [ -1.762371369444443, 0.070184590000000, 0.124612480000000 ] - [ 0.109624120000000, -1.691517809444444, 0.037553990000000 ] - [ 0.229732460000000, 0.051788490000000, -1.840187899444445 ] - # 58 (Cl) - [ -1.762371369444443, 0.070184590000000, -0.124612480000000 ] - [ 0.109624120000000, -1.691517809444444, -0.037553990000000 ] - [ -0.229732460000000, -0.051788490000000, -1.840187899444445 ] - # 59 (Cl) - [ -1.691517809444444, 0.037553990000000, 0.109624120000000 ] - [ 0.051788490000000, -1.840187899444445, 0.229732460000000 ] - [ 0.070184590000000, 0.124612480000000, -1.762371369444444 ] - # 60 (Cl) - [ -1.691517809444444, -0.037553990000000, -0.109624120000000 ] - [ -0.051788490000000, -1.840187899444445, 0.229732460000000 ] - [ -0.070184590000000, 0.124612480000000, -1.762371369444444 ] - # 61 (Cl) - [ -2.237839959444444, 1.186091260000000, 1.147747880000000 ] - [ 1.147747880000000, -2.237839959444444, -1.186091260000000 ] - [ 1.186091260000000, -1.147747880000000, -2.237839959444444 ] - # 62 (Cl) - [ -2.237839959444444, 1.186091260000000, -1.147747880000000 ] - [ 1.147747880000000, -2.237839959444444, 1.186091260000000 ] - [ -1.186091260000000, 1.147747880000000, -2.237839959444444 ] - # 63 (Cl) - [ -1.840187899444445, -0.229732460000000, 0.051788490000000 ] - [ -0.124612480000000, -1.762371369444443, -0.070184590000000 ] - [ 0.037553990000000, -0.109624120000000, -1.691517809444445 ] - # 64 (Cl) - [ -1.691517809444444, -0.037553990000000, 0.109624120000000 ] - [ -0.051788490000000, -1.840187899444445, -0.229732460000000 ] - [ 0.070184590000000, -0.124612480000000, -1.762371369444444 ] - # 65 (Cl) - [ -1.840187899444445, -0.229732460000000, -0.051788490000000 ] - [ -0.124612480000000, -1.762371369444443, 0.070184590000000 ] - [ -0.037553990000000, 0.109624120000000, -1.691517809444445 ] - # 66 (Cl) - [ -1.762371369444443, -0.070184590000000, -0.124612480000000 ] - [ -0.109624120000000, -1.691517809444444, 0.037553990000000 ] - [ -0.229732460000000, 0.051788490000000, -1.840187899444445 ] - # 67 (Cl) - [ -1.691517809444444, -0.037553990000000, -0.109624120000000 ] - [ -0.051788490000000, -1.840187899444445, 0.229732460000000 ] - [ -0.070184590000000, 0.124612480000000, -1.762371369444444 ] - # 68 (Cl) - [ -1.840187899444445, 0.229732460000000, 0.051788490000000 ] - [ 0.124612480000000, -1.762371369444443, 0.070184590000000 ] - [ 0.037553990000000, 0.109624120000000, -1.691517809444445 ] - # 69 (Cl) - [ -1.762371369444443, -0.070184590000000, -0.124612480000000 ] - [ -0.109624120000000, -1.691517809444444, 0.037553990000000 ] - [ -0.229732460000000, 0.051788490000000, -1.840187899444445 ] - # 70 (Cl) - [ -1.762371369444443, -0.070184590000000, 0.124612480000000 ] - [ -0.109624120000000, -1.691517809444444, -0.037553990000000 ] - [ 0.229732460000000, -0.051788490000000, -1.840187899444445 ] - # 71 (Cl) - [ -1.840187899444445, 0.229732460000000, -0.051788490000000 ] - [ 0.124612480000000, -1.762371369444443, -0.070184590000000 ] - [ -0.037553990000000, -0.109624120000000, -1.691517809444445 ] - # 72 (Cl) - [ -1.840187899444445, 0.229732460000000, 0.051788490000000 ] - [ 0.124612480000000, -1.762371369444443, 0.070184590000000 ] - [ 0.037553990000000, 0.109624120000000, -1.691517809444445 ] dielectric_constant: - [ 8.422280970000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.422280970000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.422280970000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0142362152893809, -0.0009257359782024, 0.0263907784487889 ] - [ 0.0119174355905137, -0.0260594191637114, -0.0088815202412621 ] - [ -0.0178109576706980, -0.0006157531702239, -0.0241327709740503 ] - [ 0.0071999681184405, -0.0136717824157790, 0.0257146422232361 ] - [ 0.0064854496065369, 0.0220648602050366, -0.0192634599055637 ] - [ 0.0093507651454393, 0.0168246022302640, 0.0230107790174134 ] - [ 0.0090372624050413, 0.0263279094990077, 0.0111878983564604 ] - [ -0.0224492110339099, 0.0004209870106052, 0.0198961225843599 ] - [ 0.0006633775651469, 0.0186555681082226, 0.0234846696541707 ] - [ -0.0097451809145549, -0.0206783789219851, 0.0194277145877068 ] - [ 0.0152243320342253, -0.0248893785963286, -0.0069812998216867 ] - [ 0.0119703653593388, -0.0035569558282507, 0.0272774342341763 ] - [ 0.0164863062678666, -0.0005390833339733, -0.0250581542576690 ] - [ 0.0147285155500015, -0.0159682283912605, -0.0206902516112760 ] - [ -0.0288436847907977, 0.0079381716226194, -0.0022421594454777 ] - [ -0.0145242940672546, -0.0038882165306264, 0.0259600973430162 ] - [ -0.0169421137693260, 0.0028876896215268, 0.0245891445495150 ] - [ 0.0286351840219947, -0.0038771937318784, -0.0080618611245779 ] - [ 0.0074734589773680, 0.0288354491389735, -0.0035586913138495 ] - [ -0.0273451247837743, 0.0098502631155548, 0.0074307783652962 ] - [ 0.0299087971132013, 0.0009860601837097, 0.0021193254954020 ] - [ 0.0143252805222680, 0.0230498142035712, -0.0127864147883282 ] - [ 0.0180201805311819, -0.0218738400074012, 0.0098391166755065 ] - [ 0.0171256436434315, -0.0173741976897661, -0.0174599422804063 ] - [ 0.0098737943403847, 0.0260230567640397, 0.0111941369466052 ] - [ -0.0217900551283408, 0.0203557692110595, 0.0032918319109507 ] - [ -0.0261612403439290, -0.0132343632491857, 0.0063593343248948 ] - [ 0.0166750580436769, -0.0248700920462005, -0.0018495839676864 ] - [ 0.0177759731466078, -0.0036740615557876, 0.0238854778134196 ] - [ 0.0045824425552299, 0.0013802040441866, -0.0296158109297117 ] - [ -0.0157262210867531, 0.0059842649902284, -0.0248369592111693 ] - [ 0.0092603626296562, 0.0031798410378488, 0.0283572617673371 ] - [ 0.0188345214009361, -0.0221920522417161, -0.0072645454708897 ] - [ -0.0091908508137342, -0.0151550976898946, 0.0242043647991314 ] - [ 0.0263960003505459, -0.0121905159552719, 0.0073920556165548 ] - [ 0.0230160797143780, 0.0111934325641989, 0.0156514261973831 ] - [ -0.0018713899890769, -0.0190718456875336, -0.0230816507550844 ] - [ -0.0063093807132571, 0.0258030923495678, 0.0139424581840812 ] - [ -0.0062918437533800, 0.0227702664963108, -0.0184912862145942 ] - [ -0.0153770451052711, 0.0114698216254957, 0.0230649013808810 ] - [ 0.0177274276479830, 0.0091324461702955, -0.0224128698727357 ] - [ -0.0112342578977776, -0.0243637553456534, 0.0134238174504634 ] - [ -0.0049971884802120, 0.0198449926955589, 0.0219363709898983 ] - [ -0.0256851685302320, 0.0149529714098059, -0.0040842090533064 ] - [ -0.0270901644323145, -0.0104921009596039, 0.0074859073253440 ] - [ 0.0212950002440534, -0.0201653078949584, -0.0063153243865454 ] - [ -0.0199123808799473, -0.0197579569921830, 0.0106357991325032 ] - [ -0.0018338080852349, -0.0251880852961385, 0.0161925139191226 ] - [ 0.0095998082598380, 0.0196894388012331, 0.0204980409080195 ] - [ -0.0063280992649573, 0.0005285115821613, 0.0293202291123444 ] - [ -0.0208363703797247, -0.0035834962017815, -0.0212838958926872 ] - [ -0.0269274343683316, 0.0111420865433864, 0.0071251095289041 ] - [ 0.0282159163338556, -0.0039948179717027, -0.0093756863649452 ] - [ -0.0030979873940449, 0.0236756350372789, -0.0181622349860338 ] - [ 0.0020665438033495, 0.0137353395035034, 0.0265907849720977 ] - [ 0.0028339244138309, -0.0179500551577412, 0.0238697380013007 ] - [ 0.0002666517602642, -0.0054679313793124, 0.0294962815159789 ] - [ 0.0261855534724944, 0.0117153172584946, 0.0087788456457529 ] - [ 0.0042030405346383, -0.0075423354730035, -0.0287306043423535 ] - [ -0.0179273931882117, -0.0134804172262036, 0.0199220211043642 ] - [ 0.0198470971182425, -0.0094416567377817, -0.0204193010170513 ] - [ 0.0129980091835044, -0.0142994852245084, -0.0229472542928256 ] - [ -0.0026675460430231, 0.0296640818075339, -0.0035953370668534 ] - [ -0.0223866212971472, -0.0120328371664194, -0.0159389465343401 ] - [ -0.0045785376320001, -0.0213252221631411, 0.0205978613658077 ] - [ 0.0279532239208875, 0.0101828374690306, 0.0038635596938611 ] - [ 0.0262637441319288, 0.0139159975706762, 0.0040694908508939 ] - [ 0.0131617797504241, -0.0019764261847186, -0.0268860799176393 ] - [ -0.0080473254597347, -0.0003213717415148, 0.0288987417225882 ] - [ 0.0267574007563921, 0.0071228029766509, -0.0115458729647282 ] - [ 0.0292713282612378, -0.0044740935297603, 0.0048137125911110 ] - [ -0.0189881656656723, -0.0142919796204699, -0.0183081643858978 ] - # 2 - [ -0.0205530619594294, 0.0202539161120302, -0.0082067366363678 ] - [ -0.0055352310953300, -0.0222428930259709, -0.0193549716237588 ] - [ 0.0095321577905777, -0.0129867868286348, -0.0253077327258513 ] - [ -0.0206185687571944, -0.0031516532064416, -0.0215625069152725 ] - [ 0.0187980560608868, 0.0082247667451368, 0.0218857556488198 ] - [ -0.0138263048167970, -0.0243174492204514, 0.0108395091458876 ] - [ -0.0251094965645322, 0.0065129074128198, 0.0150696788057272 ] - [ 0.0251378382287370, -0.0097637864332953, 0.0131437271605449 ] - [ 0.0235841745467464, -0.0140098531892358, 0.0121453993168055 ] - [ -0.0081948315941562, -0.0009489168514267, 0.0288434445230194 ] - 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[ 0.0283443712516737, 0.0012620633906077, -0.0097469900146344 ] - [ -0.0285476689168098, 0.0049446780418986, 0.0077833642133834 ] - [ -0.0063855998598299, -0.0027803339819603, 0.0291803676703858 ] - [ -0.0124511768732845, 0.0252856504795599, 0.0102763843007020 ] - [ 0.0056438194251150, 0.0027705966442842, 0.0293337876267518 ] - [ 0.0173512856972329, 0.0107729318395615, 0.0219744584514195 ] - [ 0.0200000776466849, -0.0092474522939127, 0.0203588192240706 ] - [ 0.0198736609846287, 0.0181747730976401, -0.0132179885730524 ] - [ -0.0082345358529470, 0.0159885005308064, -0.0240116694559735 ] - [ 0.0169281554649655, 0.0217164225309481, -0.0119094309272646 ] - [ 0.0166155935737000, -0.0185160907849282, -0.0167653342417595 ] - [ -0.0239548601813390, -0.0047238196244169, -0.0174312994882330 ] - [ 0.0163509640220436, 0.0095704678749487, 0.0232605270835467 ] - [ 0.0180304488494778, 0.0095980699654500, 0.0219722544866177 ] - [ -0.0026561102258096, -0.0298419002664349, -0.0015511502043644 ] - [ 0.0185184151840444, 0.0096494893951169, 0.0215396298363013 ] - 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[ -0.0620616700000000, 0.0384038900000000, 0.0070249500000000 ] - [ -0.0035878600000000, -0.0383863200000000, 0.1537595700000000 ] - [ 0.1455325100000000, -0.0003972200000000, 0.0478182300000000 ] - [ 0.0766575800000000, 0.0581466600000000, 0.1026682400000000 ] - [ -0.0377847300000000, 0.0168813300000000, 0.0208842600000000 ] - [ -0.0382850000000000, -0.0741478400000000, 0.0308456900000000 ] - [ -0.0457597400000000, 0.0170075800000000, 0.1202217600000000 ] - [ 0.0809847700000000, -0.2811314500000000, 0.0188819000000000 ] - [ -0.0214348600000000, 0.0041137800000000, -0.0256217300000000 ] - [ -0.0138219100000000, 0.0087399500000000, 0.1827954900000000 ] - [ -0.0671890000000000, 0.0443557500000000, 0.1021835000000000 ] - # 6 - [ 0.0733989100000000, 0.1946313500000000, -0.0895938200000000 ] - [ 0.2274136300000000, -0.0849812600000000, 0.2770992300000000 ] - [ 0.2454546700000000, 0.1859849500000000, -0.2902925800000000 ] - [ -0.0168392200000000, -0.2432960800000000, -0.0696222500000000 ] - 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# 8 - [ 0.1598944800000000, -0.1319692500000000, 0.0299208800000000 ] - [ 0.2836536600000000, 0.3065690700000000, 0.0168651200000000 ] - [ 0.3781063000000000, 0.2751078500000000, -0.1180402200000000 ] - [ 0.2603213000000000, 0.1228416000000000, 0.1148649700000000 ] - [ 0.0114080400000000, -0.2063488900000000, -0.0616554000000000 ] - [ -0.0487286400000000, -0.0369587700000000, 0.0022095900000000 ] - [ -0.0516313300000000, 0.0760883400000000, 0.1660082800000000 ] - [ 0.0230067400000000, 0.0748965600000000, -0.0405446000000000 ] - [ 0.0240211600000000, 0.0639467300000000, -0.0453490100000000 ] - [ 0.1645586400000000, 0.0225940300000000, 0.0969136700000000 ] - [ -0.1250963800000000, -0.0279417800000000, 0.0121259800000000 ] - [ -0.0527588400000000, -0.0631402800000000, -0.1524419700000000 ] - [ 0.2463666500000000, -0.1388678300000000, -0.0375155600000000 ] - [ -0.0288512200000000, 0.1586876600000000, -0.0983982700000000 ] - [ 0.1241473000000000, 0.4449449400000000, 0.0925761900000000 ] - [ -0.1172533900000000, 0.4335574500000000, 0.0883476500000000 ] - 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