# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9791fa0f-7a03-4a81-8ad2-1eb894ea4f6a/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 VCu3Se4 / P-43m (215) / materials id 21855](https://mdr.nims.go.jp/datasets/cf56cb5d-7a0c-4391-b83e-822981b33161) ## 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: - [ 5.495454059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.495454059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.495454059999999 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.247173033848282, 0.247173033848282, 0.247173033848282 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.752826966151718, 0.752826966151718, 0.247173033848282 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.247173033848282, 0.752826966151718, 0.752826966151718 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.752826966151718, 0.247173033848282, 0.752826966151718 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.181968585139988, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181968585139988, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181968585139988 ] # c*unit_cell: lattice: - [ 5.495454059999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.495454059999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.495454059999999 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.247173033848282, 0.247173033848282, 0.247173033848282 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.752826966151718, 0.752826966151718, 0.247173033848282 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.247173033848282, 0.752826966151718, 0.752826966151718 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.752826966151718, 0.247173033848282, 0.752826966151718 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 10.990908119999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.990908119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.990908119999999 ] # 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, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] 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: Se # 33 coordinates: [ 0.123586516924141, 0.123586516924141, 0.123586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.623586516924141, 0.123586516924141, 0.123586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.123586516924141, 0.623586516924141, 0.123586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.623586516924141, 0.623586516924141, 0.123586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.123586516924141, 0.123586516924141, 0.623586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.623586516924141, 0.123586516924141, 0.623586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.123586516924141, 0.623586516924141, 0.623586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.623586516924141, 0.623586516924141, 0.623586516924141 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.376413483075859, 0.376413483075859, 0.123586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.876413483075859, 0.376413483075859, 0.123586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.376413483075859, 0.876413483075859, 0.123586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.876413483075859, 0.876413483075859, 0.123586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.376413483075859, 0.376413483075859, 0.623586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.876413483075859, 0.376413483075859, 0.623586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.376413483075859, 0.876413483075859, 0.623586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.876413483075859, 0.876413483075859, 0.623586516924141 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.123586516924141, 0.376413483075859, 0.376413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.623586516924141, 0.376413483075859, 0.376413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.123586516924141, 0.876413483075859, 0.376413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.623586516924141, 0.876413483075859, 0.376413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.123586516924141, 0.376413483075859, 0.876413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.623586516924141, 0.376413483075859, 0.876413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.123586516924141, 0.876413483075859, 0.876413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.623586516924141, 0.876413483075859, 0.876413483075859 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.376413483075859, 0.123586516924141, 0.376413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.876413483075859, 0.123586516924141, 0.376413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.376413483075859, 0.623586516924141, 0.376413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.876413483075859, 0.623586516924141, 0.376413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.376413483075859, 0.123586516924141, 0.876413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.876413483075859, 0.123586516924141, 0.876413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.376413483075859, 0.623586516924141, 0.876413483075859 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.876413483075859, 0.623586516924141, 0.876413483075859 ] mass: 78.960000 reduced_to: 57nac: born_effective_charge: - # 1 (V) - [ 0.727310778750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.727310778750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.727310778750000 ] - # 2 (Cu) - [ 0.229792758750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.157868948750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.229792758750000 ] - # 3 (Cu) - [ 0.229792758750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.229792758750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.157868948750000 ] - # 4 (Cu) - [ 0.157868948750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.229792758750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.229792758750000 ] - # 5 (Se) - [ -0.336191311250000, -0.653589070000000, -0.653589070000000 ] - [ -0.653589070000000, -0.336191311250000, -0.653589070000000 ] - [ -0.653589070000000, -0.653589070000000, -0.336191311250000 ] - # 6 (Se) - [ -0.336191311250000, -0.653589070000000, 0.653589070000000 ] - [ -0.653589070000000, -0.336191311250000, 0.653589070000000 ] - [ 0.653589070000000, 0.653589070000000, -0.336191311250000 ] - # 7 (Se) - [ -0.336191311250000, 0.653589070000000, 0.653589070000000 ] - [ 0.653589070000000, -0.336191311250000, -0.653589070000000 ] - [ 0.653589070000000, -0.653589070000000, -0.336191311250000 ] - # 8 (Se) - [ -0.336191311250000, 0.653589070000000, -0.653589070000000 ] - [ 0.653589070000000, -0.336191311250000, 0.653589070000000 ] - [ -0.653589070000000, 0.653589070000000, -0.336191311250000 ] dielectric_constant: - [ 8.968421169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.968421169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.968421169999999 ] 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: 5.49545406 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 5.49545406 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: 7.77174566 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: 7.77174566 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 19, 20 ] - atom: 8 pair_distance: 9.51840564 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 21, 22 ] - atom: 9 pair_distance: 2.74772703 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 10 pair_distance: 6.14410442 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: [ 29, 30, 31, 32, 33, 34 ] - atom: 13 pair_distance: 6.14410442 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 14 pair_distance: 8.24318109 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: 2.74772703 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 47, 48 ] - atom: 26 pair_distance: 2.74772703 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 49, 50 ] - atom: 27 pair_distance: 6.14410442 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: 6.14410442 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: 8.24318109 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 57, 58 ] - atom: 32 pair_distance: 8.24318109 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 59, 60 ] - atom: 33 pair_distance: 2.35269320 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: [ 61, 62, 63, 64 ] - atom: 34 pair_distance: 4.56135087 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: [ 65, 66, 67, 68 ] - atom: 35 pair_distance: 4.56135087 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 36 pair_distance: 6.00638646 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: [ 75, 76, 77, 78, 79, 80 ] - atom: 39 pair_distance: 6.00638646 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: 40 pair_distance: 7.16571244 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: 41 pair_distance: 6.00638646 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 42 pair_distance: 4.56135087 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 43 pair_distance: 4.56135087 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: [ 101, 102, 103, 104 ] - atom: 44 pair_distance: 2.35269320 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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