# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d32cddca-596d-4a38-b939-8b8b58bd4822/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 Mg3Sn / Pm-3m (221) / materials id 978294](https://mdr.nims.go.jp/datasets/a70463b4-1b6c-49b9-8d69-ffb8061735d8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.442207480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.442207480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.442207480000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.225113303352503, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225113303352503, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.225113303352503 ] # c*unit_cell: lattice: - [ 4.442207480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.442207480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.442207480000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 4supercell: lattice: - [ 13.326622440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.326622440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.326622440000001 ] # c points: - symbol: Mg # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 28 - symbol: Mg # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 24.305000 reduced_to: 55 - symbol: Sn # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 118.710000 reduced_to: 82nac: born_effective_charge: - # 1 (Mg) - [ 2.130842487500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.130842487500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.946082207499998 ] - # 2 (Mg) - [ 2.130842487500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.946082207499998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.130842487500000 ] - # 3 (Mg) - [ 0.946082207499998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.130842487500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.130842487500000 ] - # 4 (Sn) - [ -5.207767182499999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.207767182499999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.207767182499999 ] dielectric_constant: - [ 51.223665699999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 51.223665699999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 51.223665699999998 ] 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: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 7, 8 ] - atom: 2 pair_distance: 4.44220748 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 4.44220748 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - atom: 4 pair_distance: 4.44220748 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: [ 13, 14, 15, 16 ] - atom: 5 pair_distance: 6.28223007 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: [ 17, 18, 19, 20 ] - atom: 6 pair_distance: 6.28223007 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: [ 21, 22, 23, 24 ] - atom: 10 pair_distance: 4.44220748 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: 11 pair_distance: 6.28223007 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: 12 pair_distance: 6.28223007 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 13 pair_distance: 6.28223007 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 14 pair_distance: 7.69412905 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 15 pair_distance: 7.69412905 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 28 pair_distance: 3.14111503 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 29 pair_distance: 5.44057083 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 30 pair_distance: 5.44057083 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 36 pair_distance: 8.31060922 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: 37 pair_distance: 7.02374674 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: [ 85, 86, 87, 88 ] - atom: 38 pair_distance: 8.31060922 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: [ 89, 90, 91, 92 ] - 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