# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/cc8dd5c9-ebaa-4dee-8b5d-2240295875f2/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 RbSm2Ag3Se5 / Cmcm (63) / materials id 18710](https://mdr.nims.go.jp/datasets/47f349c1-43db-424e-9dfb-984c7b09a3ed) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ag # 99 coordinates: [ 0.833333333333333, 0.588142097236731, 0.966910013269284 ] mass: 107.868200 reduced_to: 79 - symbol: Ag # 100 coordinates: [ 0.000000000000000, 0.837957139227044, 0.750000000000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 101 coordinates: [ 0.333333333333333, 0.837957139227044, 0.750000000000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 102 coordinates: [ 0.666666666666667, 0.837957139227044, 0.750000000000000 ] mass: 107.868200 reduced_to: 82 - symbol: Ag # 103 coordinates: [ 0.166666666666667, 0.662042860772956, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 104 coordinates: [ 0.500000000000000, 0.662042860772956, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 105 coordinates: [ 0.833333333333333, 0.662042860772956, 0.250000000000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 106 coordinates: [ 0.166666666666667, 0.588142097236731, 0.533089986730716 ] mass: 107.868200 reduced_to: 88 - symbol: Ag # 107 coordinates: [ 0.500000000000000, 0.588142097236731, 0.533089986730716 ] mass: 107.868200 reduced_to: 88 - symbol: Ag # 108 coordinates: [ 0.833333333333333, 0.588142097236731, 0.533089986730716 ] mass: 107.868200 reduced_to: 88 - symbol: Sm # 109 coordinates: [ 0.166666666666667, 0.189724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 110 coordinates: [ 0.500000000000000, 0.189724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 111 coordinates: [ 0.833333333333333, 0.189724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 112 coordinates: [ 0.166666666666667, 0.189724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 113 coordinates: [ 0.500000000000000, 0.189724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 114 coordinates: [ 0.833333333333333, 0.189724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 115 coordinates: [ 0.000000000000000, 0.310275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 116 coordinates: [ 0.333333333333333, 0.310275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 117 coordinates: [ 0.666666666666667, 0.310275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 118 coordinates: [ 0.000000000000000, 0.310275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 119 coordinates: [ 0.333333333333333, 0.310275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 120 coordinates: [ 0.666666666666667, 0.310275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 121 coordinates: [ 0.000000000000000, 0.689724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 122 coordinates: [ 0.333333333333333, 0.689724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 123 coordinates: [ 0.666666666666667, 0.689724063918668, 0.405161746382617 ] mass: 150.360000 reduced_to: 109 - symbol: Sm # 124 coordinates: [ 0.000000000000000, 0.689724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 125 coordinates: [ 0.333333333333333, 0.689724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 126 coordinates: [ 0.666666666666667, 0.689724063918668, 0.094838253617383 ] mass: 150.360000 reduced_to: 112 - symbol: Sm # 127 coordinates: [ 0.166666666666667, 0.810275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 128 coordinates: [ 0.500000000000000, 0.810275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 129 coordinates: [ 0.833333333333333, 0.810275936081332, 0.905161746382617 ] mass: 150.360000 reduced_to: 115 - symbol: Sm # 130 coordinates: [ 0.166666666666667, 0.810275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 131 coordinates: [ 0.500000000000000, 0.810275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118 - symbol: Sm # 132 coordinates: [ 0.833333333333333, 0.810275936081332, 0.594838253617383 ] mass: 150.360000 reduced_to: 118nac: born_effective_charge: - # 1 (Se) - [ -3.415982530909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131486810909090, 0.249178600000000 ] - [ 0.000000000000000, 0.604208000000000, -2.215706100000000 ] - # 2 (Se) - [ -2.654695970909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408626570909091, -0.006002000000000 ] - [ 0.000000000000000, 0.307085120000000, -2.347299090000000 ] - # 3 (Se) - [ -3.415982530909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131486810909090, 0.249178600000000 ] - [ 0.000000000000000, 0.604208000000000, -2.215706100000000 ] - # 4 (Se) - [ -3.415982530909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131486810909090, -0.249178600000000 ] - [ 0.000000000000000, -0.604208000000000, -2.215706100000000 ] - # 5 (Se) - [ -3.415982530909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.131486810909090, -0.249178600000000 ] - [ 0.000000000000000, -0.604208000000000, -2.215706100000000 ] - # 6 (Se) - [ -1.886429380909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.647823650909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.131573779999998 ] - # 7 (Se) - [ -1.886429380909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.647823650909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.131573779999998 ] - # 8 (Se) - [ -2.654695970909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408626570909091, 0.006002000000000 ] - [ 0.000000000000000, -0.307085120000000, -2.347299090000000 ] - # 9 (Se) - [ -2.654695970909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408626570909091, 0.006002000000000 ] - [ 0.000000000000000, -0.307085120000000, -2.347299090000000 ] - # 10 (Se) - [ -2.654695970909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.408626570909091, -0.006002000000000 ] - [ 0.000000000000000, 0.307085120000000, -2.347299090000000 ] - # 11 (Rb) - [ 1.151788099090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.639183169090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.611964740000000 ] - # 12 (Rb) - [ 1.151788099090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.639183169090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.611964740000000 ] - # 13 (Ag) - [ 1.155468309090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292827019090909, -0.316826770000000 ] - [ 0.000000000000000, -0.159858600000000, 1.120962349999999 ] - # 14 (Ag) - [ 1.155468309090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292827019090909, 0.316826770000000 ] - [ 0.000000000000000, 0.159858600000000, 1.120962349999999 ] - # 15 (Ag) - [ 1.155468309090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292827019090909, 0.316826770000000 ] - [ 0.000000000000000, 0.159858600000000, 1.120962349999999 ] - # 16 (Ag) - [ 0.920576069090908, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.717139909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.139379979999999 ] - # 17 (Ag) - [ 0.920576069090908, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.717139909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.139379979999999 ] - # 18 (Ag) - [ 1.155468309090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.292827019090909, -0.316826770000000 ] - [ 0.000000000000000, -0.159858600000000, 1.120962349999999 ] - # 19 (Sm) - [ 4.822242799090907, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.893036649090909, 0.905408260000000 ] - [ 0.000000000000000, 0.052907540000000, 4.132157370000000 ] - # 20 (Sm) - [ 4.822242799090907, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.893036649090909, -0.905408260000000 ] - [ 0.000000000000000, -0.052907540000000, 4.132157370000000 ] - # 21 (Sm) - [ 4.822242799090907, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.893036649090909, -0.905408260000000 ] - [ 0.000000000000000, -0.052907540000000, 4.132157370000000 ] - # 22 (Sm) - [ 4.822242799090907, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.893036649090909, 0.905408260000000 ] - [ 0.000000000000000, 0.052907540000000, 4.132157370000000 ] dielectric_constant: - [ 10.438735250000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.056511370000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.777691060000000 ] 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: - [ 0.0100000000000000, 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: 2 pair_distance: 4.29832503 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: 3 pair_distance: 4.29832503 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: 4 pair_distance: 6.57560437 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: 5 pair_distance: 7.85583674 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 6 pair_distance: 7.85583674 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 7 pair_distance: 3.96980677 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 8 pair_distance: 7.26020399 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 9 pair_distance: 3.96980677 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 10 pair_distance: 9.14978629 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 11 pair_distance: 10.98497998 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 12 pair_distance: 9.14978629 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 13 pair_distance: 6.09820490 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: 14 pair_distance: 7.46081102 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: 15 pair_distance: 7.46081102 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 16 pair_distance: 5.70652546 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 17 pair_distance: 7.14423060 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 18 pair_distance: 7.14423060 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 19 pair_distance: 3.85039632 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 20 pair_distance: 7.19560616 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 21 pair_distance: 3.85039632 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 22 pair_distance: 4.01857338 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 23 pair_distance: 5.88426122 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: 24 pair_distance: 5.88426122 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: 25 pair_distance: 4.34744734 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 126 pair_distance: 11.25349075 displacements: - [ 0.0065125795428372, 0.0075885642712056, 0.0000000000000000 ] - [ -0.0065125795428372, -0.0075885642712056, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 20019, 20020, 20021, 20022 ] - atom: 127 pair_distance: 10.33587144 displacements: - [ 0.0065125795428372, 0.0075885642712056, 0.0000000000000000 ] - [ -0.0065125795428372, -0.0075885642712056, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 20023, 20024, 20025, 20026 ] - atom: 128 pair_distance: 11.19400895 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: [ 20027, 20028, 20029, 20030, 20031, 20032 ] - atom: 130 pair_distance: 6.57279352 displacements: - [ 0.0065125795428372, 0.0075885642712056, 0.0000000000000000 ] - [ -0.0065125795428372, -0.0075885642712056, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 20033, 20034, 20035, 20036 ] - atom: 131 pair_distance: 7.85348411 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: [ 20037, 20038, 20039, 20040, 20041, 20042 ]displacement_pair_info: number_of_singles: 42 number_of_pairs: 20000 duplicated_supercell_ids: # 0 means perfect supercell - 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