# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1a79eec7-af08-4d75-bafd-cac7810a9a6f/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 Cd3(BO3)2 / Pnnm (58) / materials id 5560](https://mdr.nims.go.jp/datasets/7b38763e-29c6-48f4-aad5-9f09a52bb519) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"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: - [ 4.785524420000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cd # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.688692511963511 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.688692511963511 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.688692511963511 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 81 - symbol: Cd # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - symbol: Cd # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 85 - 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# 5 (O) - [ -1.825504499090909, -0.008585130000000, -0.370640440000000 ] - [ 0.054326150000000, -1.501883351818182, 0.220892170000000 ] - [ -0.341480650000000, 0.146544530000000, -2.339516757272727 ] - # 6 (O) - [ -1.825504499090909, 0.008585130000000, 0.370640440000000 ] - [ -0.054326150000000, -1.501883351818182, 0.220892170000000 ] - [ 0.341480650000000, 0.146544530000000, -2.339516757272727 ] - # 7 (O) - [ -1.825504499090909, -0.008585130000000, 0.370640440000000 ] - [ 0.054326150000000, -1.501883351818182, -0.220892170000000 ] - [ 0.341480650000000, -0.146544530000000, -2.339516757272727 ] - # 8 (O) - [ -1.825504499090909, -0.008585130000000, -0.370640440000000 ] - [ 0.054326150000000, -1.501883351818182, 0.220892170000000 ] - [ -0.341480650000000, 0.146544530000000, -2.339516757272727 ] - # 9 (O) - [ -1.825504499090909, 0.008585130000000, -0.370640440000000 ] - [ -0.054326150000000, -1.501883351818182, -0.220892170000000 ] - [ -0.341480650000000, -0.146544530000000, -2.339516757272727 ] - # 10 (O) - [ -1.825504499090909, 0.008585130000000, 0.370640440000000 ] - [ -0.054326150000000, -1.501883351818182, 0.220892170000000 ] - [ 0.341480650000000, 0.146544530000000, -2.339516757272727 ] - # 11 (O) - [ -2.808098099090909, 0.271921670000000, 0.000000000000000 ] - [ 0.270456360000000, -1.755158671818182, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.296689617272727 ] - # 12 (O) - [ -2.808098099090909, -0.271921670000000, 0.000000000000000 ] - [ -0.270456360000000, -1.755158671818182, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.296689617272727 ] - # 13 (O) - [ -2.808098099090909, -0.271921670000000, 0.000000000000000 ] - [ -0.270456360000000, -1.755158671818182, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.296689617272727 ] - # 14 (O) - [ -2.808098099090909, 0.271921670000000, 0.000000000000000 ] - [ 0.270456360000000, -1.755158671818182, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.296689617272727 ] - # 15 (O) - [ -1.825504499090909, -0.008585130000000, 0.370640440000000 ] - [ 0.054326150000000, -1.501883351818182, -0.220892170000000 ] - [ 0.341480650000000, -0.146544530000000, -2.339516757272727 ] - # 16 (O) - [ -1.825504499090909, 0.008585130000000, -0.370640440000000 ] - [ -0.054326150000000, -1.501883351818182, -0.220892170000000 ] - [ -0.341480650000000, -0.146544530000000, -2.339516757272727 ] - # 17 (Cd) - [ 2.290369390909091, -0.056259840000000, 0.000000000000000 ] - [ 0.052552370000000, 2.462617028181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.675713472727272 ] - # 18 (Cd) - [ 2.290369390909091, 0.056259840000000, 0.000000000000000 ] - [ -0.052552370000000, 2.462617028181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.675713472727272 ] - # 19 (Cd) - [ 2.290369390909091, -0.056259840000000, 0.000000000000000 ] - [ 0.052552370000000, 2.462617028181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.675713472727272 ] - # 20 (Cd) - [ 2.290369390909091, 0.056259840000000, 0.000000000000000 ] - [ -0.052552370000000, 2.462617028181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.675713472727272 ] - # 21 (Cd) - [ 2.597934230909091, 0.125122580000000, 0.000000000000000 ] - [ 0.127427090000000, 2.630324098181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.755675872727273 ] - # 22 (Cd) - [ 2.597934230909091, -0.125122580000000, 0.000000000000000 ] - [ -0.127427090000000, 2.630324098181818, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.755675872727273 ] dielectric_constant: - [ 3.940684130000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.746863420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.847860530000001 ] 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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atom: 4 pair_distance: 7.65980001 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 5 pair_distance: 5.80525817 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 6 pair_distance: 6.07486777 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 7 pair_distance: 5.80525817 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 8 pair_distance: 6.07486777 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 9 pair_distance: 5.43141087 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 10 pair_distance: 3.13081078 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 11 pair_distance: 5.29489168 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 12 pair_distance: 2.88749545 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 13 pair_distance: 5.12471364 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 14 pair_distance: 5.12471364 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 15 pair_distance: 7.78264967 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 16 pair_distance: 7.78264967 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 17 pair_distance: 4.85911833 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: 18 pair_distance: 5.78586259 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 19 pair_distance: 4.52529237 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 20 pair_distance: 5.50848855 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 21 pair_distance: 4.86158742 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 22 pair_distance: 3.25560490 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 23 pair_distance: 5.03025307 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 24 pair_distance: 3.50248154 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 29 pair_distance: 4.55395271 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 30 pair_distance: 3.75184039 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 31 pair_distance: 7.40549551 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 32 pair_distance: 6.94112274 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 37 pair_distance: 1.40057085 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 38 pair_distance: 4.26622359 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 39 pair_distance: 5.88218761 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: [ 179, 180, 181, 182, 183, 184 ] - atom: 40 pair_distance: 7.13016101 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: [ 185, 186, 187, 188, 189, 190 ] - atom: 41 pair_distance: 6.22926443 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 191, 192, 193, 194 ] - atom: 42 pair_distance: 5.41302380 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 195, 196, 197, 198 ] - atom: 43 pair_distance: 6.58326692 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 44 pair_distance: 5.81691454 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - 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[ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 48 pair_distance: 4.53636008 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 49 pair_distance: 3.47871609 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 223, 224, 225, 226 ] - atom: 50 pair_distance: 1.38062534 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 227, 228, 229, 230 ] - atom: 51 pair_distance: 6.58309120 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 231, 232, 233, 234 ] - atom: 52 pair_distance: 5.75688722 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 235, 236, 237, 238 ] - atom: 53 pair_distance: 4.68067310 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 239, 240, 241, 242 ] - atom: 54 pair_distance: 5.88341783 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 243, 244, 245, 246 ] - atom: 55 pair_distance: 7.18887882 displacements: - [ 0.0072621705004847, 0.0000000000000000, 0.0068746548729292 ] - [ -0.0072621705004847, 0.0000000000000000, -0.0068746548729292 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 247, 248, 249, 250 ] - 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