# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/209e0983-38d8-4f06-a680-43220dcc3aba/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 Cd(AgO2)2 / I4_1/amd (141) / materials id 754454](https://mdr.nims.go.jp/datasets/cb4966f2-7728-411b-a489-a209ac49349c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.946114264999999, 2.946114264999999, 5.740615595000000 ] # a - [ 2.946114264999999, -2.946114264999999, 5.740615595000000 ] # b - [ 2.946114264999999, 2.946114264999999, -5.740615595000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: Ag # 3 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 - symbol: O # 7 coordinates: [ 0.137665660211923, 0.868028369277271, 0.269637290934652 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.151608921657381, 0.381971630722729, 0.769637290934652 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.131971630722729, 0.862334339788077, 0.730362709065348 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.131971630722729, 0.401608921657381, 0.269637290934652 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.612334339788077, 0.381971630722729, 0.230362709065348 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.598391078342619, 0.868028369277271, 0.730362709065348 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.618028369277271, 0.387665660211923, 0.769637290934652 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.618028369277271, 0.848391078342619, 0.230362709065348 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.169715073831327, 0.087098672908093 ] # a* - [ 0.169715073831327, 0.000000000000000, 0.087098672908093 ] # b* - [ 0.169715073831327, 0.169715073831327, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.892228529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.892228529999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.481231190000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 107.868200 reduced_to: 8 - 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symbol: O # 27 coordinates: [ 0.769637290934652, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.230362709065348, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.784457059999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.784457059999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.481231190000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Ag # 17 coordinates: [ 0.375000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.875000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.375000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.875000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 107.868200 reduced_to: 21 - 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symbol: O # 96 coordinates: [ 0.884818645467326, 0.750000000000000, 0.631971630722729 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.250000000000000, 0.365181354532674, 0.881971630722729 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.365181354532674, 0.881971630722729 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.865181354532674, 0.881971630722729 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.865181354532674, 0.881971630722729 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.365181354532674, 0.868028369277271 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.365181354532674, 0.868028369277271 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.865181354532674, 0.868028369277271 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.865181354532674, 0.868028369277271 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.384818645467326, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.884818645467326, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.384818645467326, 0.500000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.884818645467326, 0.500000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.115181354532674, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.615181354532674, 0.000000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.115181354532674, 0.500000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.615181354532674, 0.500000000000000, 0.618028369277271 ] mass: 15.999400 reduced_to: 77nac: born_effective_charge: - # 1 (Cd) - [ 2.693700671428570, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.693700671428570, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.169839068571429 ] - # 2 (Cd) - [ 2.693700671428570, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.693700671428570, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.169839068571429 ] - # 3 (Ag) - [ 4.458396441428572, 0.000000000000000, 0.496777040000000 ] - [ 0.000000000000000, 1.340133261428573, 0.000000000000000 ] - [ -0.382442000000000, 0.000000000000000, 0.810218608571428 ] - # 4 (Ag) - [ 4.458396441428572, 0.000000000000000, -0.496777040000000 ] - [ 0.000000000000000, 1.340133261428573, 0.000000000000000 ] - [ 0.382442000000000, 0.000000000000000, 0.810218608571428 ] - # 5 (Ag) - [ 1.340133261428573, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.458396441428572, -0.496777040000000 ] - [ 0.000000000000000, 0.382442000000000, 0.810218608571428 ] - # 6 (Ag) - [ 1.340133261428573, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.458396441428572, 0.496777040000000 ] - [ 0.000000000000000, -0.382442000000000, 0.810218608571428 ] - # 7 (O) - [ -2.577751408571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668363778571428, 0.129440190000000 ] - [ 0.000000000000000, 0.282955530000000, -0.947569071428571 ] - # 8 (O) - [ -2.577751408571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668363778571428, -0.129440190000000 ] - [ 0.000000000000000, -0.282955530000000, -0.947569071428571 ] - # 9 (O) - [ -1.668363778571428, 0.000000000000000, 0.129440190000000 ] - [ 0.000000000000000, -2.577751408571429, 0.000000000000000 ] - [ 0.282955530000000, 0.000000000000000, -0.947569071428571 ] - # 10 (O) - [ -1.668363778571428, 0.000000000000000, -0.129440190000000 ] - [ 0.000000000000000, -2.577751408571429, 0.000000000000000 ] - [ -0.282955530000000, 0.000000000000000, -0.947569071428571 ] - # 11 (O) - [ -2.577751408571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668363778571428, 0.129440190000000 ] - [ 0.000000000000000, 0.282955530000000, -0.947569071428571 ] - # 12 (O) - [ -2.577751408571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.668363778571428, -0.129440190000000 ] - [ 0.000000000000000, -0.282955530000000, -0.947569071428571 ] - # 13 (O) - [ -1.668363778571428, 0.000000000000000, 0.129440190000000 ] - [ 0.000000000000000, -2.577751408571429, 0.000000000000000 ] - [ 0.282955530000000, 0.000000000000000, -0.947569071428571 ] - # 14 (O) - [ -1.668363778571428, 0.000000000000000, -0.129440190000000 ] - [ 0.000000000000000, -2.577751408571429, 0.000000000000000 ] - [ -0.282955530000000, 0.000000000000000, -0.947569071428571 ] dielectric_constant: - [ 8.971220900000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.971220900000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.376681669999998 ] 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 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 2 pair_distance: 5.89222853 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: [ 21, 22, 23, 24 ] - atom: 3 pair_distance: 5.89222853 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: 4 pair_distance: 8.33286950 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: 5 pair_distance: 4.11318078 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 6 pair_distance: 7.18586203 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54, 55, 56 ] - atom: 13 pair_distance: 4.11318078 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: [ 57, 58, 59, 60 ] - atom: 14 pair_distance: 4.11318078 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: 15 pair_distance: 7.18586203 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: 16 pair_distance: 7.18586203 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: 17 pair_distance: 6.16977117 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: [ 73, 74, 75, 76 ] - atom: 18 pair_distance: 4.55048324 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: [ 77, 78, 79, 80 ] - atom: 19 pair_distance: 8.53137933 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: [ 81, 82, 83, 84 ] - atom: 20 pair_distance: 7.44481395 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: [ 85, 86, 87, 88 ] - atom: 21 pair_distance: 4.55048324 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: [ 89, 90, 91, 92 ] - atom: 22 pair_distance: 6.16977117 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: [ 93, 94, 95, 96 ] - atom: 23 pair_distance: 7.44481395 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: 24 pair_distance: 8.53137933 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: 25 pair_distance: 3.59293102 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 26 pair_distance: 3.59293102 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 27 pair_distance: 5.50166628 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 28 pair_distance: 5.50166628 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 33 pair_distance: 3.59293102 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: [ 129, 130, 131, 132, 133, 134 ] - atom: 34 pair_distance: 5.50166628 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: [ 135, 136, 137, 138, 139, 140 ] - atom: 37 pair_distance: 5.50166628 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: [ 141, 142, 143, 144, 145, 146 ] - atom: 38 pair_distance: 3.59293102 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 41 pair_distance: 6.16977117 displacements: - 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atom: 61 pair_distance: 2.19544850 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: [ 241, 242, 243, 244 ] - atom: 62 pair_distance: 4.56241424 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: [ 245, 246, 247, 248 ] - atom: 63 pair_distance: 6.28795286 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: [ 249, 250, 251, 252 ] - atom: 64 pair_distance: 7.45211250 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: [ 253, 254, 255, 256 ] - atom: 73 pair_distance: 3.61110618 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: [ 257, 258, 259, 260, 261, 262 ] - atom: 74 pair_distance: 5.38848006 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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