# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/681e48d2-2284-4d35-8a3d-0121af428bd1/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 K3NbSe4 / Pnma (62) / materials id 17283](https://mdr.nims.go.jp/datasets/3241e9ff-5e8e-4118-af27-29a7bbe3181c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.609851969999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Se # 95 coordinates: [ 0.095825078267508, 0.250000000000000, 0.880534905571901 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.595825078267509, 0.250000000000000, 0.880534905571901 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.331211413087940, 0.569643536701301, 0.276248510561966 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.831211413087940, 0.569643536701301, 0.276248510561966 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.331211413087940, 0.569643536701301, 0.776248510561966 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.831211413087940, 0.569643536701301, 0.776248510561966 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.081211413087940, 0.930356463298699, 0.473751489438034 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.581211413087940, 0.930356463298699, 0.473751489438034 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.081211413087940, 0.930356463298699, 0.973751489438034 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.581211413087940, 0.930356463298699, 0.973751489438034 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.418788586912060, 0.430356463298699, 0.026248510561966 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.918788586912060, 0.430356463298699, 0.026248510561966 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.418788586912060, 0.430356463298699, 0.526248510561966 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.918788586912060, 0.430356463298699, 0.526248510561966 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.168788586912060, 0.069643536701301, 0.223751489438034 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.668788586912060, 0.069643536701301, 0.223751489438034 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.168788586912060, 0.069643536701301, 0.723751489438034 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.668788586912060, 0.069643536701301, 0.723751489438034 ] mass: 78.960000 reduced_to: 109 - symbol: Nb # 113 coordinates: [ 0.107510094633550, 0.250000000000000, 0.257327764577072 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 114 coordinates: [ 0.607510094633550, 0.250000000000000, 0.257327764577072 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 115 coordinates: [ 0.107510094633550, 0.250000000000000, 0.757327764577072 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 116 coordinates: [ 0.607510094633550, 0.250000000000000, 0.757327764577072 ] mass: 92.906380 reduced_to: 113 - symbol: Nb # 117 coordinates: [ 0.357510094633549, 0.250000000000000, 0.492672235422928 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 118 coordinates: [ 0.857510094633549, 0.250000000000000, 0.492672235422928 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 119 coordinates: [ 0.357510094633549, 0.250000000000000, 0.992672235422928 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 120 coordinates: [ 0.857510094633549, 0.250000000000000, 0.992672235422928 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 121 coordinates: [ 0.142489905366450, 0.750000000000000, 0.007327764577071 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 122 coordinates: [ 0.642489905366450, 0.750000000000000, 0.007327764577071 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 123 coordinates: [ 0.142489905366450, 0.750000000000000, 0.507327764577072 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 124 coordinates: [ 0.642489905366450, 0.750000000000000, 0.507327764577072 ] mass: 92.906380 reduced_to: 121 - symbol: Nb # 125 coordinates: [ 0.392489905366451, 0.750000000000000, 0.242672235422929 ] mass: 92.906380 reduced_to: 125 - symbol: Nb # 126 coordinates: [ 0.892489905366451, 0.750000000000000, 0.242672235422929 ] mass: 92.906380 reduced_to: 125 - symbol: Nb # 127 coordinates: [ 0.392489905366451, 0.750000000000000, 0.742672235422928 ] mass: 92.906380 reduced_to: 125 - symbol: Nb # 128 coordinates: [ 0.892489905366451, 0.750000000000000, 0.742672235422928 ] mass: 92.906380 reduced_to: 125nac: born_effective_charge: - # 1 (K) - [ 1.506508020000000, 0.000000000000000, -0.032367400000000 ] - [ 0.000000000000000, 1.159277491250000, 0.000000000000000 ] - [ 0.115506500000000, 0.000000000000000, 1.542326772500000 ] - # 2 (K) - [ 1.506508020000000, 0.000000000000000, 0.032367400000000 ] - [ 0.000000000000000, 1.159277491250000, 0.000000000000000 ] - [ -0.115506500000000, 0.000000000000000, 1.542326772500000 ] - # 3 (K) - [ 1.506508020000000, 0.000000000000000, -0.032367400000000 ] - [ 0.000000000000000, 1.159277491250000, 0.000000000000000 ] - [ 0.115506500000000, 0.000000000000000, 1.542326772500000 ] - # 4 (K) - [ 1.506508020000000, 0.000000000000000, 0.032367400000000 ] - [ 0.000000000000000, 1.159277491250000, 0.000000000000000 ] - [ -0.115506500000000, 0.000000000000000, 1.542326772500000 ] - # 5 (K) - [ 1.112658540000000, -0.310957270000000, -0.061695150000000 ] - [ -0.054149950000000, 1.250176551250000, -0.062231050000000 ] - [ -0.176404370000000, -0.100686600000000, 1.048061322500000 ] - # 6 (K) - [ 1.112658540000000, 0.310957270000000, 0.061695150000000 ] - [ 0.054149950000000, 1.250176551250000, -0.062231050000000 ] - [ 0.176404370000000, -0.100686600000000, 1.048061322500000 ] - # 7 (K) - [ 1.112658540000000, -0.310957270000000, 0.061695150000000 ] - [ -0.054149950000000, 1.250176551250000, 0.062231050000000 ] - [ 0.176404370000000, 0.100686600000000, 1.048061322500000 ] - # 8 (K) - [ 1.112658540000000, 0.310957270000000, -0.061695150000000 ] - [ 0.054149950000000, 1.250176551250000, 0.062231050000000 ] - [ -0.176404370000000, 0.100686600000000, 1.048061322500000 ] - # 9 (K) - [ 1.112658540000000, -0.310957270000000, -0.061695150000000 ] - [ -0.054149950000000, 1.250176551250000, -0.062231050000000 ] - [ -0.176404370000000, -0.100686600000000, 1.048061322500000 ] - # 10 (K) - [ 1.112658540000000, 0.310957270000000, 0.061695150000000 ] - [ 0.054149950000000, 1.250176551250000, -0.062231050000000 ] - [ 0.176404370000000, -0.100686600000000, 1.048061322500000 ] - # 11 (K) - [ 1.112658540000000, -0.310957270000000, 0.061695150000000 ] - [ -0.054149950000000, 1.250176551250000, 0.062231050000000 ] - [ 0.176404370000000, 0.100686600000000, 1.048061322500000 ] - # 12 (K) - [ 1.112658540000000, 0.310957270000000, -0.061695150000000 ] - [ 0.054149950000000, 1.250176551250000, 0.062231050000000 ] - [ -0.176404370000000, 0.100686600000000, 1.048061322500000 ] - # 13 (Se) - [ -1.225217080000000, -0.672130270000000, 0.290312260000000 ] - [ -1.052536240000000, -2.317552198750000, 0.572159910000000 ] - [ 0.326471530000000, 0.690737860000000, -0.873612367500000 ] - # 14 (Se) - [ -1.225217080000000, 0.672130270000000, 0.290312260000000 ] - [ 1.052536240000000, -2.317552198750000, -0.572159910000000 ] - [ 0.326471530000000, -0.690737860000000, -0.873612367500000 ] - # 15 (Se) - [ -1.225217080000000, 0.672130270000000, -0.290312260000000 ] - [ 1.052536240000000, -2.317552198750000, 0.572159910000000 ] - [ -0.326471530000000, 0.690737860000000, -0.873612367500000 ] - # 16 (Se) - [ -1.225217080000000, -0.672130270000000, -0.290312260000000 ] - [ -1.052536240000000, -2.317552198750000, -0.572159910000000 ] - [ -0.326471530000000, -0.690737860000000, -0.873612367500000 ] - # 17 (Se) - [ -2.494429620000000, 0.000000000000000, -0.762113030000000 ] - [ 0.000000000000000, -0.726483408750000, 0.000000000000000 ] - [ -0.452276330000000, 0.000000000000000, -1.025098237500000 ] - # 18 (Se) - [ -2.494429620000000, 0.000000000000000, 0.762113030000000 ] - [ 0.000000000000000, -0.726483408750000, 0.000000000000000 ] - [ 0.452276330000000, 0.000000000000000, -1.025098237500000 ] - # 19 (Se) - [ -2.494429620000000, 0.000000000000000, 0.762113030000000 ] - [ 0.000000000000000, -0.726483408750000, 0.000000000000000 ] - [ 0.452276330000000, 0.000000000000000, -1.025098237500000 ] - # 20 (Se) - [ -2.494429620000000, 0.000000000000000, -0.762113030000000 ] - [ 0.000000000000000, -0.726483408750000, 0.000000000000000 ] - [ -0.452276330000000, 0.000000000000000, -1.025098237500000 ] - # 21 (Se) - [ -0.779673930000000, 0.000000000000000, 0.198954170000000 ] - [ 0.000000000000000, -0.685615328750000, 0.000000000000000 ] - [ 0.177769150000000, 0.000000000000000, -2.895744117500000 ] - # 22 (Se) - [ -0.779673930000000, 0.000000000000000, -0.198954170000000 ] - [ 0.000000000000000, -0.685615328750000, 0.000000000000000 ] - [ -0.177769150000000, 0.000000000000000, -2.895744117500000 ] - # 23 (Se) - [ -0.779673930000000, 0.000000000000000, -0.198954170000000 ] - [ 0.000000000000000, -0.685615328750000, 0.000000000000000 ] - [ -0.177769150000000, 0.000000000000000, -2.895744117500000 ] - # 24 (Se) - [ -0.779673930000000, 0.000000000000000, 0.198954170000000 ] - [ 0.000000000000000, -0.685615328750000, 0.000000000000000 ] - [ 0.177769150000000, 0.000000000000000, -2.895744117500000 ] - # 25 (Se) - [ -1.225217080000000, -0.672130270000000, 0.290312260000000 ] - [ -1.052536240000000, -2.317552198750000, 0.572159910000000 ] - [ 0.326471530000000, 0.690737860000000, -0.873612367500000 ] - # 26 (Se) - [ -1.225217080000000, 0.672130270000000, -0.290312260000000 ] - [ 1.052536240000000, -2.317552198750000, 0.572159910000000 ] - [ -0.326471530000000, 0.690737860000000, -0.873612367500000 ] - # 27 (Se) - [ -1.225217080000000, -0.672130270000000, -0.290312260000000 ] - [ -1.052536240000000, -2.317552198750000, -0.572159910000000 ] - [ -0.326471530000000, -0.690737860000000, -0.873612367500000 ] - # 28 (Se) - [ -1.225217080000000, 0.672130270000000, 0.290312260000000 ] - [ 1.052536240000000, -2.317552198750000, -0.572159910000000 ] - [ 0.326471530000000, -0.690737860000000, -0.873612367500000 ] - # 29 (Nb) - [ 1.992712610000000, 0.000000000000000, 0.057265410000000 ] - [ 0.000000000000000, 2.387572541250000, 0.000000000000000 ] - [ -0.232279090000000, 0.000000000000000, 2.029617672500000 ] - # 30 (Nb) - [ 1.992712610000000, 0.000000000000000, -0.057265410000000 ] - [ 0.000000000000000, 2.387572541250000, 0.000000000000000 ] - [ 0.232279090000000, 0.000000000000000, 2.029617672500000 ] - # 31 (Nb) - [ 1.992712610000000, 0.000000000000000, -0.057265410000000 ] - [ 0.000000000000000, 2.387572541250000, 0.000000000000000 ] - [ 0.232279090000000, 0.000000000000000, 2.029617672500000 ] - # 32 (Nb) - [ 1.992712610000000, 0.000000000000000, 0.057265410000000 ] - [ 0.000000000000000, 2.387572541250000, 0.000000000000000 ] - [ -0.232279090000000, 0.000000000000000, 2.029617672500000 ] dielectric_constant: - [ 4.565226850000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.815193390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.459641630000000 ] 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: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 9.60985197 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 9.69461951 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 13.65045429 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 7.68499684 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 10.35420363 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 7.68499684 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 10.35420363 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 6.27553136 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 10 pair_distance: 9.14227501 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 11 pair_distance: 10.03696169 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 12 pair_distance: 12.03908213 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 13 pair_distance: 5.75340940 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 14 pair_distance: 5.75340940 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 15 pair_distance: 8.10734612 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 16 pair_distance: 8.10734612 displacements: - [ 0.0086782017954884, 0.0049687839152837, 0.0000000000000000 ] - [ -0.0086782017954884, -0.0049687839152837, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 17 pair_distance: 6.50980346 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 18 pair_distance: 5.36729563 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 19 pair_distance: 10.67202481 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 20 pair_distance: 10.01610876 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 21 pair_distance: 3.89675507 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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