# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ce2be581-0176-4253-b56d-11d8eb8e997b/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 Cs2SnBr6 / Fm-3m (225) / materials id 641923](https://mdr.nims.go.jp/datasets/8b7e5919-453a-45fd-8ecd-34d2c00323cf) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.395646869999999, 5.395646869999999 ] # a - [ 5.395646869999999, 0.000000000000000, 5.395646869999999 ] # b - [ 5.395646869999999, 5.395646869999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Br # 4 coordinates: [ 0.243091277210102, 0.756908722789898, 0.243091277210102 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.756908722789898, 0.243091277210102, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.243091277210102, 0.756908722789898, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.243091277210102, 0.243091277210102, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.756908722789898, 0.243091277210102, 0.243091277210102 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.756908722789898, 0.756908722789898, 0.243091277210102 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.092667294959575, 0.092667294959575, 0.092667294959575 ] # a* - [ 0.092667294959575, -0.092667294959575, 0.092667294959575 ] # b* - [ 0.092667294959575, 0.092667294959575, -0.092667294959575 ] # c*unit_cell: lattice: - [ 10.791293739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.791293739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.791293739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.743091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.256908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.756908722789898, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.243091277210102, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.243091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.756908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.756908722789898, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 23 coordinates: [ 0.243091277210102, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.743091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.000000000000000, 0.256908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.256908722789898, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 29 coordinates: [ 0.743091277210102, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.243091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.756908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 33 coordinates: [ 0.256908722789898, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 35 coordinates: [ 0.743091277210102, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 10.791293739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.791293739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.791293739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.743091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.256908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.756908722789898, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.243091277210102, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.243091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.756908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.756908722789898, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 23 coordinates: [ 0.243091277210102, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.743091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.000000000000000, 0.256908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.256908722789898, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 29 coordinates: [ 0.743091277210102, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.243091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.756908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 33 coordinates: [ 0.256908722789898, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 35 coordinates: [ 0.743091277210102, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.357144600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357144600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.357144600000000 ] - # 2 (Cs) - [ 1.357144600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357144600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.357144600000000 ] - # 3 (Sn) - [ 3.438812120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.438812120000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.438812120000001 ] - # 4 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.591315000000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 5 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.591315000000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 6 (Br) - [ -1.591315000000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 7 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.591315000000003 ] - # 8 (Br) - [ -1.591315000000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 9 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.591315000000003 ] dielectric_constant: - [ 3.655571060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.655571060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.655571060000000 ] 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: - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 76, 77 ] - atom: 5 pair_distance: 7.63059698 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 78, 79, 80 ] - atom: 6 pair_distance: 9.34553452 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 81, 82 ] - atom: 8 pair_distance: 5.39564687 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 83, 84 ] - atom: 9 pair_distance: 4.67276726 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: 11 pair_distance: 4.67276726 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: 13 pair_distance: 3.81602684 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: [ 93, 94, 95, 96, 97, 98 ] - atom: 14 pair_distance: 6.54755919 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 15 pair_distance: 6.54755919 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: [ 105, 106, 107, 108 ] - atom: 17 pair_distance: 3.81602684 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: [ 109, 110, 111, 112 ] - 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atom: 35 pair_distance: 3.70986313 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 469, 470, 471, 472 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 7 paired_with: - atom: 1 pair_distance: 3.81602684 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 ] displacement_ids: [ 473, 474, 475, 476 ] - atom: 2 pair_distance: 6.54755919 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 14 pair_distance: 5.24653876 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 489, 490 ] - atom: 15 pair_distance: 3.92073385 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 491, 492, 493, 494 ] - atom: 18 pair_distance: 6.60913189 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: [ 495, 496, 497, 498 ] - atom: 19 pair_distance: 7.63059698 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 499, 500 ] - atom: 20 pair_distance: 5.39770677 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 501, 502 ] - atom: 21 pair_distance: 6.60913189 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 503, 504, 505, 506 ] - atom: 22 pair_distance: 3.70986313 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: [ 507, 508, 509, 510 ] - atom: 25 pair_distance: 7.63059698 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 511, 512 ] - atom: 26 pair_distance: 9.26024725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 513, 514 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_id: 8 paired_with: - atom: 1 pair_distance: 3.81602684 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 ] displacement_ids: [ 515, 516, 517, 518 ] - atom: 2 pair_distance: 6.54755919 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 529, 530 ] - atom: 14 pair_distance: 5.24653876 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 531, 532 ] - atom: 15 pair_distance: 3.92073385 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 533, 534, 535, 536 ] - atom: 18 pair_distance: 6.60913189 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: [ 537, 538, 539, 540 ] - atom: 19 pair_distance: 7.63059698 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 541, 542 ] - atom: 20 pair_distance: 5.39770677 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 543, 544 ] - atom: 21 pair_distance: 6.60913189 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 545, 546, 547, 548 ] - atom: 22 pair_distance: 3.70986313 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: [ 549, 550, 551, 552 ] - atom: 25 pair_distance: 7.63059698 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 553, 554 ] - atom: 26 pair_distance: 9.26024725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 555, 556 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 548 duplicated_supercell_ids: # 0 means perfect supercell - [ 135, 25 ] - [ 177, 26 ] - [ 136, 87 ] - [ 178, 88 ] - [ 217, 31 ] - [ 345, 32 ] - [ 473, 33 ] - [ 515, 34 ] - [ 218, 93 ] - [ 346, 94 ] - [ 474, 95 ] - [ 516, 96 ]