# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f6b2776b-5f94-4f64-b072-497b0549019b/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 Rb3H5Pt / P4/mbm (127) / materials id 642845](https://mdr.nims.go.jp/datasets/5951d3c6-c6d0-43cc-ac21-4d2a08775f6d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Pt # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 137 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 138 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137nac: born_effective_charge: - # 1 (Rb) - [ 1.275918270000000, -0.014213350000000, 0.000000000000000 ] - [ 0.014213350000000, 1.275918270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.952909402222222 ] - # 2 (Rb) - [ 1.275918270000000, 0.014213350000000, 0.000000000000000 ] - [ -0.014213350000000, 1.275918270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.952909402222222 ] - # 3 (Rb) - [ 1.016485209999999, 0.147887320000000, 0.000000000000000 ] - [ 0.147887320000000, 1.016485209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265363112222222 ] - # 4 (Rb) - [ 1.016485209999999, 0.147887320000000, 0.000000000000000 ] - [ 0.147887320000000, 1.016485209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265363112222222 ] - # 5 (Rb) - [ 1.016485209999999, -0.147887320000000, 0.000000000000000 ] - [ -0.147887320000000, 1.016485209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265363112222222 ] - # 6 (Rb) - [ 1.016485209999999, -0.147887320000000, 0.000000000000000 ] - [ -0.147887320000000, 1.016485209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.265363112222222 ] - # 7 (H) - [ -0.992112500000000, 0.081876720000000, 0.000000000000000 ] - [ -0.081876720000000, -0.992112500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.052110147777778 ] - # 8 (H) - [ -0.992112500000000, -0.081876720000000, 0.000000000000000 ] - [ 0.081876720000000, -0.992112500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.052110147777778 ] - # 9 (H) - [ -0.287903900000000, -0.188324010000000, 0.413806630000000 ] - [ -0.188324010000000, -0.287903900000000, 0.413806630000000 ] - [ 0.426257360000000, 0.426257360000000, -0.529728377777778 ] - # 10 (H) - [ -0.287903900000000, -0.188324010000000, -0.413806630000000 ] - [ -0.188324010000000, -0.287903900000000, -0.413806630000000 ] - [ -0.426257360000000, -0.426257360000000, -0.529728377777778 ] - # 11 (H) - [ -0.287903900000000, 0.188324010000000, -0.413806630000000 ] - [ 0.188324010000000, -0.287903900000000, 0.413806630000000 ] - [ -0.426257360000000, 0.426257360000000, -0.529728377777778 ] - # 12 (H) - [ -0.287903900000000, 0.188324010000000, 0.413806630000000 ] - [ 0.188324010000000, -0.287903900000000, -0.413806630000000 ] - [ 0.426257360000000, -0.426257360000000, -0.529728377777778 ] - # 13 (H) - [ -0.287903900000000, -0.188324010000000, 0.413806630000000 ] - [ -0.188324010000000, -0.287903900000000, 0.413806630000000 ] - [ 0.426257360000000, 0.426257360000000, -0.529728377777778 ] - # 14 (H) - [ -0.287903900000000, -0.188324010000000, -0.413806630000000 ] - [ -0.188324010000000, -0.287903900000000, -0.413806630000000 ] - [ -0.426257360000000, -0.426257360000000, -0.529728377777778 ] - # 15 (H) - [ -0.287903900000000, 0.188324010000000, -0.413806630000000 ] - [ 0.188324010000000, -0.287903900000000, 0.413806630000000 ] - [ -0.426257360000000, 0.426257360000000, -0.529728377777778 ] - # 16 (H) - [ -0.287903900000000, 0.188324010000000, 0.413806630000000 ] - [ 0.188324010000000, -0.287903900000000, -0.413806630000000 ] - [ 0.426257360000000, -0.426257360000000, -0.529728377777778 ] - # 17 (Pt) - [ -1.165160590000000, 0.851316030000000, 0.000000000000000 ] - [ 0.851316030000000, -1.165160590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.312611967777778 ] - # 18 (Pt) - [ -1.165160590000000, -0.851316030000000, 0.000000000000000 ] - [ -0.851316030000000, -1.165160590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.312611967777778 ] dielectric_constant: - [ 3.315485990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.315485990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.497276020000001 ] 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: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 2 pair_distance: 7.60764995 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 3 pair_distance: 7.60764995 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 4 pair_distance: 10.75884174 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 5 pair_distance: 5.86705449 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 6 pair_distance: 9.60721948 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 7 pair_distance: 9.60721948 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 8 pair_distance: 12.25459114 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 9 pair_distance: 5.37942087 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 10 pair_distance: 5.37942087 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 11 pair_distance: 5.37942087 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 12 pair_distance: 5.37942087 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 13 pair_distance: 7.95993073 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 14 pair_distance: 7.95993073 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 15 pair_distance: 7.95993073 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 16 pair_distance: 7.95993073 displacements: - [ 0.0079186802854688, 0.0000000000000000, 0.0061069225094583 ] - [ -0.0079186802854688, 0.0000000000000000, -0.0061069225094583 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 17 pair_distance: 4.04191214 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 18 pair_distance: 7.27045233 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 19 pair_distance: 6.13929705 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 20 pair_distance: 8.61471947 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 25 pair_distance: 4.04191214 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 26 pair_distance: 7.27045233 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 27 pair_distance: 6.13929705 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 28 pair_distance: 8.61471947 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 33 pair_distance: 4.04191214 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 34 pair_distance: 6.13929705 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 35 pair_distance: 7.27045233 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 36 pair_distance: 8.61471947 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 41 pair_distance: 4.04191214 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 42 pair_distance: 6.13929705 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 43 pair_distance: 7.27045233 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 44 pair_distance: 8.61471947 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 49 pair_distance: 2.93352725 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 50 pair_distance: 8.15364458 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: 51 pair_distance: 8.15364458 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 52 pair_distance: 11.15160337 displacements: - 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