# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f2a2155f-df93-41cc-a586-eb9719fd30a9/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 Cs2Ti(CuSe2)2 / P4_2/mcm (132) / materials id 10489](https://mdr.nims.go.jp/datasets/71da3110-8967-4138-ae13-0fa3bee79854) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mcm" number: 132 Hall_symbol: "-P 4c 2c"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, 1 ]primitive_cell: lattice: - [ 5.767596720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.767596720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.196477399999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.743617708908184, 0.256382291091816, 0.155603751175582 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.743617708908184, 0.743617708908184, 0.344396248824418 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.256382291091816, 0.256382291091816, 0.655603751175582 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.743617708908184, 0.743617708908184, 0.655603751175582 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.256382291091816, 0.256382291091816, 0.344396248824418 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.743617708908184, 0.256382291091816, 0.844396248824418 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.256382291091816, 0.743617708908184, 0.844396248824418 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.256382291091816, 0.743617708908184, 0.155603751175582 ] mass: 78.960000 - symbol: Cs # 15 coordinates: [ 0.757481930768735, 0.757481930768735, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.242518069231265, 0.757481930768735, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.757481930768735, 0.242518069231265, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.242518069231265, 0.242518069231265, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.173382441343784, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173382441343784, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070440009294137 ] # c*unit_cell: lattice: - [ 5.767596720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.767596720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.196477399999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.743617708908184, 0.256382291091816, 0.155603751175582 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.743617708908184, 0.743617708908184, 0.344396248824418 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.256382291091816, 0.256382291091816, 0.655603751175582 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.743617708908184, 0.743617708908184, 0.655603751175582 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.256382291091816, 0.256382291091816, 0.344396248824418 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.743617708908184, 0.256382291091816, 0.844396248824418 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.256382291091816, 0.743617708908184, 0.844396248824418 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.256382291091816, 0.743617708908184, 0.155603751175582 ] mass: 78.960000 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.757481930768735, 0.757481930768735, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.242518069231265, 0.757481930768735, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.757481930768735, 0.242518069231265, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.242518069231265, 0.242518069231265, 0.000000000000000 ] mass: 132.905452 reduced_to: 18supercell: lattice: - [ 11.535193440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.535193440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.196477399999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.371808854454092, 0.128191145545908, 0.155603751175582 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.871808854454092, 0.128191145545908, 0.155603751175582 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.371808854454092, 0.628191145545908, 0.155603751175582 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.871808854454092, 0.628191145545908, 0.155603751175582 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.371808854454092, 0.371808854454092, 0.344396248824418 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.871808854454092, 0.371808854454092, 0.344396248824418 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.371808854454092, 0.871808854454092, 0.344396248824418 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.871808854454092, 0.871808854454092, 0.344396248824418 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.128191145545908, 0.128191145545908, 0.655603751175582 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.628191145545908, 0.128191145545908, 0.655603751175582 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.128191145545908, 0.628191145545908, 0.655603751175582 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.628191145545908, 0.628191145545908, 0.655603751175582 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.371808854454092, 0.371808854454092, 0.655603751175582 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.871808854454092, 0.371808854454092, 0.655603751175582 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.371808854454092, 0.871808854454092, 0.655603751175582 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.871808854454092, 0.871808854454092, 0.655603751175582 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.128191145545908, 0.128191145545908, 0.344396248824418 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.628191145545908, 0.128191145545908, 0.344396248824418 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.128191145545908, 0.628191145545908, 0.344396248824418 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.628191145545908, 0.628191145545908, 0.344396248824418 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.371808854454092, 0.128191145545908, 0.844396248824418 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.871808854454092, 0.128191145545908, 0.844396248824418 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.371808854454092, 0.628191145545908, 0.844396248824418 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.871808854454092, 0.628191145545908, 0.844396248824418 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.128191145545908, 0.371808854454092, 0.844396248824418 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.628191145545908, 0.371808854454092, 0.844396248824418 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.128191145545908, 0.871808854454092, 0.844396248824418 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.628191145545908, 0.871808854454092, 0.844396248824418 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.128191145545908, 0.371808854454092, 0.155603751175582 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.628191145545908, 0.371808854454092, 0.155603751175582 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.128191145545908, 0.871808854454092, 0.155603751175582 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.628191145545908, 0.871808854454092, 0.155603751175582 ] mass: 78.960000 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.378740965384368, 0.378740965384368, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.878740965384368, 0.378740965384368, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.378740965384368, 0.878740965384368, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.878740965384368, 0.878740965384368, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.121259034615633, 0.378740965384368, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.621259034615632, 0.378740965384368, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.121259034615633, 0.878740965384368, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.621259034615632, 0.878740965384368, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.378740965384368, 0.121259034615633, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.878740965384368, 0.121259034615633, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.378740965384368, 0.621259034615632, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.878740965384368, 0.621259034615632, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.121259034615633, 0.121259034615633, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.621259034615632, 0.121259034615633, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.121259034615633, 0.621259034615632, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.621259034615632, 0.621259034615632, 0.000000000000000 ] mass: 132.905452 reduced_to: 69nac: born_effective_charge: - # 1 (Ti) - [ 2.131598928888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131598928888888, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.926912382222222 ] - # 2 (Ti) - [ 2.131598928888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131598928888888, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.926912382222222 ] - # 3 (Cu) - [ 0.369153878888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.589074898888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241791762222222 ] - # 4 (Cu) - [ 0.589074898888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.369153878888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241791762222222 ] - # 5 (Cu) - [ 0.589074898888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.369153878888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241791762222222 ] - # 6 (Cu) - [ 0.369153878888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.589074898888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241791762222222 ] - # 7 (Se) - [ -1.405293591111111, 0.287442510000000, 0.859539220000000 ] - [ 0.287442510000000, -1.405293591111111, -0.859539220000000 ] - [ 0.403304050000000, -0.403304050000000, -1.341948577777778 ] - # 8 (Se) - [ -1.405293591111111, -0.287442510000000, -0.859539220000000 ] - [ -0.287442510000000, -1.405293591111111, -0.859539220000000 ] - [ -0.403304050000000, -0.403304050000000, -1.341948577777778 ] - # 9 (Se) - [ -1.405293591111111, -0.287442510000000, -0.859539220000000 ] - [ -0.287442510000000, -1.405293591111111, -0.859539220000000 ] - [ -0.403304050000000, -0.403304050000000, -1.341948577777778 ] - # 10 (Se) - [ -1.405293591111111, -0.287442510000000, 0.859539220000000 ] - [ -0.287442510000000, -1.405293591111111, 0.859539220000000 ] - [ 0.403304050000000, 0.403304050000000, -1.341948577777778 ] - # 11 (Se) - [ -1.405293591111111, -0.287442510000000, 0.859539220000000 ] - [ -0.287442510000000, -1.405293591111111, 0.859539220000000 ] - [ 0.403304050000000, 0.403304050000000, -1.341948577777778 ] - # 12 (Se) - [ -1.405293591111111, 0.287442510000000, -0.859539220000000 ] - [ 0.287442510000000, -1.405293591111111, 0.859539220000000 ] - [ -0.403304050000000, 0.403304050000000, -1.341948577777778 ] - # 13 (Se) - [ -1.405293591111111, 0.287442510000000, 0.859539220000000 ] - [ 0.287442510000000, -1.405293591111111, -0.859539220000000 ] - [ 0.403304050000000, -0.403304050000000, -1.341948577777778 ] - # 14 (Se) - [ -1.405293591111111, 0.287442510000000, -0.859539220000000 ] - [ 0.287442510000000, -1.405293591111111, 0.859539220000000 ] - [ -0.403304050000000, 0.403304050000000, -1.341948577777778 ] - # 15 (Cs) - [ 1.265673328888889, 0.019608860000000, 0.000000000000000 ] - [ 0.019608860000000, 1.265673328888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.978649202222222 ] - # 16 (Cs) - [ 1.265673328888889, -0.019608860000000, 0.000000000000000 ] - [ -0.019608860000000, 1.265673328888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.978649202222222 ] - # 17 (Cs) - [ 1.265673328888889, -0.019608860000000, 0.000000000000000 ] - [ -0.019608860000000, 1.265673328888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.978649202222222 ] - # 18 (Cs) - [ 1.265673328888889, 0.019608860000000, 0.000000000000000 ] - [ 0.019608860000000, 1.265673328888889, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.978649202222222 ] dielectric_constant: - [ 6.908280190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.908280190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.326787150000000 ] 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 19, 20, 21 ] - atom: 2 pair_distance: 5.76759672 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 22, 23, 24 ] - atom: 3 pair_distance: 5.76759672 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 25, 26, 27 ] - atom: 4 pair_distance: 8.15661350 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 28, 29, 30 ] - atom: 5 pair_distance: 7.09823870 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 31, 32, 33 ] - 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