# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/49d2096c-e218-462b-a8e7-8f925f7e0f61/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 VCu3Te4 / P-43m (215) / materials id 991652](https://mdr.nims.go.jp/datasets/e94dde79-4f52-4006-9bed-53e055050ac6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"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: - [ 5.784243310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.784243310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.784243310000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.743728439479976, 0.743728439479976, 0.256271560520024 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.743728439479976, 0.256271560520024, 0.743728439479976 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.256271560520024, 0.743728439479976, 0.743728439479976 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.256271560520024, 0.256271560520024, 0.256271560520024 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.172883460533406, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.172883460533406, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172883460533406 ] # c*unit_cell: lattice: - [ 5.784243310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.784243310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.784243310000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.743728439479976, 0.743728439479976, 0.256271560520024 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.743728439479976, 0.256271560520024, 0.743728439479976 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.256271560520024, 0.743728439479976, 0.743728439479976 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.256271560520024, 0.256271560520024, 0.256271560520024 ] mass: 127.600000 reduced_to: 8supercell: lattice: - [ 11.568486620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.568486620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.568486620000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.371864219739988, 0.371864219739988, 0.128135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.871864219739988, 0.371864219739988, 0.128135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.371864219739988, 0.871864219739988, 0.128135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.871864219739988, 0.871864219739988, 0.128135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.371864219739988, 0.371864219739988, 0.628135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.871864219739988, 0.371864219739988, 0.628135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.371864219739988, 0.871864219739988, 0.628135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.871864219739988, 0.871864219739988, 0.628135780260012 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.371864219739988, 0.128135780260012, 0.371864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.871864219739988, 0.128135780260012, 0.371864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.371864219739988, 0.628135780260012, 0.371864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.871864219739988, 0.628135780260012, 0.371864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.371864219739988, 0.128135780260012, 0.871864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.871864219739988, 0.128135780260012, 0.871864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.371864219739988, 0.628135780260012, 0.871864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.871864219739988, 0.628135780260012, 0.871864219739988 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.128135780260012, 0.371864219739988, 0.371864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.628135780260012, 0.371864219739988, 0.371864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.128135780260012, 0.871864219739988, 0.371864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.628135780260012, 0.871864219739988, 0.371864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.128135780260012, 0.371864219739988, 0.871864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.628135780260012, 0.371864219739988, 0.871864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.128135780260012, 0.871864219739988, 0.871864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.628135780260012, 0.871864219739988, 0.871864219739988 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.128135780260012, 0.128135780260012, 0.128135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.628135780260012, 0.128135780260012, 0.128135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.128135780260012, 0.628135780260012, 0.128135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.628135780260012, 0.628135780260012, 0.128135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.128135780260012, 0.128135780260012, 0.628135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.628135780260012, 0.128135780260012, 0.628135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.128135780260012, 0.628135780260012, 0.628135780260012 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.628135780260012, 0.628135780260012, 0.628135780260012 ] mass: 127.600000 reduced_to: 57nac: born_effective_charge: - # 1 (V) - [ 0.332825640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.332825640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.332825640000000 ] - # 2 (Cu) - [ 0.021418580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.021418580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.376977960000000 ] - # 3 (Cu) - [ 0.021418580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.376977960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.021418580000000 ] - # 4 (Cu) - [ 0.376977960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.021418580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.021418580000000 ] - # 5 (Te) - [ -0.188160190000000, -0.774141750000000, 0.774141750000000 ] - [ -0.774141750000000, -0.188160190000000, 0.774141750000000 ] - [ 0.774141750000000, 0.774141750000000, -0.188160190000000 ] - # 6 (Te) - [ -0.188160190000000, 0.774141750000000, -0.774141750000000 ] - [ 0.774141750000000, -0.188160190000000, 0.774141750000000 ] - [ -0.774141750000000, 0.774141750000000, -0.188160190000000 ] - # 7 (Te) - [ -0.188160190000000, 0.774141750000000, 0.774141750000000 ] - [ 0.774141750000000, -0.188160190000000, -0.774141750000000 ] - [ 0.774141750000000, -0.774141750000000, -0.188160190000000 ] - # 8 (Te) - [ -0.188160190000000, -0.774141750000000, -0.774141750000000 ] - [ -0.774141750000000, -0.188160190000000, -0.774141750000000 ] - [ -0.774141750000000, -0.774141750000000, -0.188160190000000 ] dielectric_constant: - [ 12.673474059999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.673474059999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.673474059999997 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 5.78424331 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 5.78424331 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 13, 14, 15 ] - atom: 4 pair_distance: 8.18015534 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 16, 17, 18 ] - atom: 7 pair_distance: 8.18015534 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 19, 20 ] - atom: 8 pair_distance: 10.01860330 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 21, 22 ] - atom: 9 pair_distance: 2.89212165 displacements: - 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[ -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: [ 35, 36, 37, 38, 39, 40 ] - atom: 12 pair_distance: 8.67636496 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 25 pair_distance: 2.89212165 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 47, 48 ] - atom: 26 pair_distance: 2.89212165 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 49, 50 ] - atom: 27 pair_distance: 6.46698062 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 51, 52, 53 ] - atom: 28 pair_distance: 6.46698062 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 54, 55, 56 ] - atom: 31 pair_distance: 8.67636496 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 57, 58 ] - atom: 32 pair_distance: 8.67636496 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 59, 60 ] - atom: 33 pair_distance: 6.26179830 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 34 pair_distance: 4.78550350 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 35 pair_distance: 4.78550350 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 36 pair_distance: 2.56748310 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 37 pair_distance: 7.45112020 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 38 pair_distance: 6.26179830 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 49 pair_distance: 6.26179830 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 50 pair_distance: 7.45112020 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 51 pair_distance: 4.78550350 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: 52 pair_distance: 6.26179830 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 ] - 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