# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a69179e3-53f9-4d99-ad79-f02dfeb9fcbe/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 RbCl / Fm-3m (225) / materials id 23295](https://mdr.nims.go.jp/datasets/18fe3d3c-7512-440b-9d78-a8dcc73b1c39) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.290892110000000, 3.290892110000000 ] # a - [ 3.290892110000000, 0.000000000000000, 3.290892110000000 ] # b - [ 3.290892110000000, 3.290892110000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ -0.151934485631010, 0.151934485631010, 0.151934485631010 ] # a* - [ 0.151934485631010, -0.151934485631010, 0.151934485631010 ] # b* - [ 0.151934485631010, 0.151934485631010, -0.151934485631010 ] # c*unit_cell: lattice: - [ 6.581784220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.581784220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.581784220000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5supercell: lattice: - [ 13.163568440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.163568440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.163568440000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Rb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -1.165440630000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.165440630000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.165440630000004 ] - # 2 (Rb) - [ 1.165440630000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.165440630000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.165440630000004 ] dielectric_constant: - [ 2.385355599999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.385355599999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.385355599999998 ] 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: [ 5, 6 ] - atom: 2 pair_distance: 6.58178422 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 7, 8 ] - atom: 3 pair_distance: 6.58178422 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 4 pair_distance: 9.30804851 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - atom: 7 pair_distance: 9.30804851 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 8 pair_distance: 11.39998467 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 15, 16 ] - atom: 9 pair_distance: 4.65402425 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: [ 17, 18, 19, 20 ] - atom: 10 pair_distance: 8.06100647 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: [ 21, 22, 23, 24 ] - atom: 17 pair_distance: 4.65402425 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 18 pair_distance: 4.65402425 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 19 pair_distance: 8.06100647 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 20 pair_distance: 8.06100647 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - 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atom: 40 pair_distance: 9.87267633 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 51, 52 ] - atom: 41 pair_distance: 5.69999234 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: [ 53, 54, 55, 56 ] - atom: 42 pair_distance: 5.69999234 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: [ 57, 58, 59, 60 ] - atom: 49 pair_distance: 3.29089211 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 50 pair_distance: 7.35865846 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 51 pair_distance: 7.35865846 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 52 pair_distance: 9.87267633 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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[ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 83, 84 ] - atom: 7 pair_distance: 9.30804851 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 85, 86 ] - atom: 8 pair_distance: 11.39998467 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 87, 88 ] - atom: 9 pair_distance: 4.65402425 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: 10 pair_distance: 8.06100647 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: 17 pair_distance: 4.65402425 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 18 pair_distance: 4.65402425 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 19 pair_distance: 8.06100647 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 20 pair_distance: 8.06100647 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 33 pair_distance: 3.29089211 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 113, 114 ] - atom: 34 pair_distance: 3.29089211 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 115, 116 ] - 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