# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e56ec70b-1c35-44b8-ad83-d460f0808579/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 HoTeClO3 / Pnma (62) / materials id 559805](https://mdr.nims.go.jp/datasets/492a0f1f-55a2-4bcd-97cd-5b9c8e7eacf6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 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: - [ 7.167432480000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 93 coordinates: [ 0.425735454244931, 0.032659961503815, 0.437330566548216 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.925735454244931, 0.032659961503815, 0.437330566548216 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.425735454244931, 0.532659961503815, 0.437330566548216 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.925735454244931, 0.532659961503815, 0.437330566548216 ] mass: 15.999400 reduced_to: 93nac: born_effective_charge: - # 1 (Ho) - [ 3.711469900000000, 0.000000000000000, 0.128364790000000 ] - [ 0.000000000000000, 4.276844291666666, 0.000000000000000 ] - [ 0.260612570000000, 0.000000000000000, 4.399729420000001 ] - # 2 (Ho) - [ 3.711469900000000, 0.000000000000000, 0.128364790000000 ] - [ 0.000000000000000, 4.276844291666666, 0.000000000000000 ] - [ 0.260612570000000, 0.000000000000000, 4.399729420000001 ] - # 3 (Ho) - [ 3.711469900000000, 0.000000000000000, -0.128364790000000 ] - [ 0.000000000000000, 4.276844291666666, 0.000000000000000 ] - [ -0.260612570000000, 0.000000000000000, 4.399729420000001 ] - # 4 (Ho) - [ 3.711469900000000, 0.000000000000000, -0.128364790000000 ] - [ 0.000000000000000, 4.276844291666666, 0.000000000000000 ] - [ -0.260612570000000, 0.000000000000000, 4.399729420000001 ] - # 5 (Te) - [ 3.063128719999999, 0.000000000000000, -0.403558040000000 ] - [ 0.000000000000000, 3.322706291666667, 0.000000000000000 ] - [ -0.440476250000000, 0.000000000000000, 3.770312920000000 ] - # 6 (Te) - [ 3.063128719999999, 0.000000000000000, 0.403558040000000 ] - [ 0.000000000000000, 3.322706291666667, 0.000000000000000 ] - [ 0.440476250000000, 0.000000000000000, 3.770312920000000 ] - # 7 (Te) - [ 3.063128719999999, 0.000000000000000, 0.403558040000000 ] - [ 0.000000000000000, 3.322706291666667, 0.000000000000000 ] - [ 0.440476250000000, 0.000000000000000, 3.770312920000000 ] - # 8 (Te) - [ 3.063128719999999, 0.000000000000000, -0.403558040000000 ] - [ 0.000000000000000, 3.322706291666667, 0.000000000000000 ] - [ -0.440476250000000, 0.000000000000000, 3.770312920000000 ] - # 9 (Cl) - [ -1.372707250000000, 0.000000000000000, 0.341556710000000 ] - [ 0.000000000000000, -1.076351788333333, 0.000000000000000 ] - [ 0.357975380000000, 0.000000000000000, -1.799289969999999 ] - # 10 (Cl) - [ -1.372707250000000, 0.000000000000000, -0.341556710000000 ] - [ 0.000000000000000, -1.076351788333333, 0.000000000000000 ] - [ -0.357975380000000, 0.000000000000000, -1.799289969999999 ] - # 11 (Cl) - [ -1.372707250000000, 0.000000000000000, -0.341556710000000 ] - [ 0.000000000000000, -1.076351788333333, 0.000000000000000 ] - [ -0.357975380000000, 0.000000000000000, -1.799289969999999 ] - # 12 (Cl) - [ -1.372707250000000, 0.000000000000000, 0.341556710000000 ] - [ 0.000000000000000, -1.076351788333333, 0.000000000000000 ] - [ 0.357975380000000, 0.000000000000000, -1.799289969999999 ] - # 13 (O) - [ -1.492089810000000, 0.000000000000000, -0.662277530000000 ] - [ 0.000000000000000, -0.841064838333333, 0.000000000000000 ] - [ -0.001418730000000, 0.000000000000000, -3.743639430000000 ] - # 14 (O) - [ -1.492089810000000, 0.000000000000000, 0.662277530000000 ] - [ 0.000000000000000, -0.841064838333333, 0.000000000000000 ] - [ 0.001418730000000, 0.000000000000000, -3.743639430000000 ] - # 15 (O) - [ -1.954900780000000, -0.273586340000000, 0.422271240000000 ] - [ -0.776968430000000, -2.841066978333333, 0.259502350000000 ] - [ 0.817769790000000, 0.517714090000000, -1.313556469999999 ] - # 16 (O) - [ -1.954900780000000, 0.273586340000000, 0.422271240000000 ] - [ 0.776968430000000, -2.841066978333333, -0.259502350000000 ] - [ 0.817769790000000, -0.517714090000000, -1.313556469999999 ] - # 17 (O) - [ -1.954900780000000, -0.273586340000000, 0.422271240000000 ] - [ -0.776968430000000, -2.841066978333333, 0.259502350000000 ] - [ 0.817769790000000, 0.517714090000000, -1.313556469999999 ] - # 18 (O) - [ -1.954900780000000, 0.273586340000000, 0.422271240000000 ] - [ 0.776968430000000, -2.841066978333333, -0.259502350000000 ] - [ 0.817769790000000, -0.517714090000000, -1.313556469999999 ] - # 19 (O) - [ -1.954900780000000, -0.273586340000000, -0.422271240000000 ] - [ -0.776968430000000, -2.841066978333333, -0.259502350000000 ] - [ -0.817769790000000, -0.517714090000000, -1.313556469999999 ] - # 20 (O) - [ -1.954900780000000, -0.273586340000000, -0.422271240000000 ] - [ -0.776968430000000, -2.841066978333333, -0.259502350000000 ] - [ -0.817769790000000, -0.517714090000000, -1.313556469999999 ] - # 21 (O) - [ -1.954900780000000, 0.273586340000000, -0.422271240000000 ] - [ 0.776968430000000, -2.841066978333333, 0.259502350000000 ] - [ -0.817769790000000, 0.517714090000000, -1.313556469999999 ] - # 22 (O) - [ -1.492089810000000, 0.000000000000000, -0.662277530000000 ] - [ 0.000000000000000, -0.841064838333333, 0.000000000000000 ] - [ -0.001418730000000, 0.000000000000000, -3.743639430000000 ] - # 23 (O) - [ -1.492089810000000, 0.000000000000000, 0.662277530000000 ] - [ 0.000000000000000, -0.841064838333333, 0.000000000000000 ] - [ 0.001418730000000, 0.000000000000000, -3.743639430000000 ] - # 24 (O) - [ -1.954900780000000, 0.273586340000000, -0.422271240000000 ] - [ 0.776968430000000, -2.841066978333333, 0.259502350000000 ] - [ -0.817769790000000, 0.517714090000000, -1.313556469999999 ] dielectric_constant: - [ 3.616478800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.842827590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.034458399999999 ] 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: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 2 pair_distance: 7.16743248 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 3 pair_distance: 6.90853921 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 4 pair_distance: 9.95489841 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 5 pair_distance: 3.75285425 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 6 pair_distance: 6.83128504 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 9 pair_distance: 6.12303036 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 10 pair_distance: 7.50206964 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: [ 65, 66, 67, 68, 69, 70 ] - atom: 13 pair_distance: 5.26508220 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 14 pair_distance: 5.26508220 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 15 pair_distance: 8.68613864 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 16 pair_distance: 8.68613864 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 17 pair_distance: 3.93354944 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: [ 87, 88, 89, 90, 91, 92 ] - atom: 18 pair_distance: 6.53857160 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 21 pair_distance: 3.71707337 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 22 pair_distance: 7.52981829 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 23 pair_distance: 7.84503336 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 24 pair_distance: 10.21890784 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 25 pair_distance: 4.96177206 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 26 pair_distance: 6.97933829 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 29 pair_distance: 3.34865779 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 30 pair_distance: 4.43892648 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 31 pair_distance: 7.67733176 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 32 pair_distance: 8.21169789 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 33 pair_distance: 2.81214678 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 34 pair_distance: 4.87140028 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 35 pair_distance: 7.45895995 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 36 pair_distance: 8.45331028 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 37 pair_distance: 2.76148534 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 38 pair_distance: 6.57080806 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 39 pair_distance: 7.44000775 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 40 pair_distance: 9.53432916 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 171, 172, 173, 174 ] - atom: 41 pair_distance: 4.70645977 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 42 pair_distance: 8.39974256 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 45 pair_distance: 5.49908944 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 46 pair_distance: 5.22233738 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 49 pair_distance: 2.15815049 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 50 pair_distance: 6.36889898 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 51 pair_distance: 7.23778471 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 52 pair_distance: 9.39631780 displacements: - [ 0.0071999051965689, 0.0069398389866351, 0.0000000000000000 ] - [ -0.0071999051965689, -0.0069398389866351, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 53 pair_distance: 4.51255722 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: [ 215, 216, 217, 218, 219, 220 ] - atom: 54 pair_distance: 7.39050393 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: [ 221, 222, 223, 224, 225, 226 ] - atom: 57 pair_distance: 2.22909912 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: [ 227, 228, 229, 230, 231, 232 ] - 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atom: 93 pair_distance: 5.86864069 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: [ 13191, 13192, 13193, 13194, 13195, 13196 ] - atom: 94 pair_distance: 8.05989715 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: [ 13197, 13198, 13199, 13200, 13201, 13202 ] - atom: 95 pair_distance: 5.86864069 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: [ 13203, 13204, 13205, 13206, 13207, 13208 ] - atom: 96 pair_distance: 8.05989715 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: [ 13209, 13210, 13211, 13212, 13213, 13214 ]displacement_pair_info: number_of_singles: 30 number_of_pairs: 13184 duplicated_supercell_ids: # 0 means perfect supercell - 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