# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e0b953ac-6cf3-4582-b457-1d3d438f45d5/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 K2AgSb / Cmcm (63) / materials id 7643](https://mdr.nims.go.jp/datasets/5ad28a2a-5a60-48e8-bd36-0106edf33629) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.212661365000000, -4.087319965000000, 0.000000000000000 ] # a - 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[ 0.000000000000000, 0.000000000000000, 1.111563757500000 ] - # 2 (K) - [ 1.161783340000000, 0.037995910000000, 0.000000000000000 ] - [ 0.233162780000000, 1.163587677500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111563757500000 ] - # 3 (K) - [ 1.161783340000000, -0.037995910000000, 0.000000000000000 ] - [ -0.233162780000000, 1.163587677500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111563757500000 ] - # 4 (K) - [ 1.161783340000000, -0.037995910000000, 0.000000000000000 ] - [ -0.233162780000000, 1.163587677500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.111563757500000 ] - # 5 (Ag) - [ -0.670847140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.569078437500001, -0.678436430000000 ] - [ 0.000000000000000, -1.499569750000000, 0.484430037500000 ] - # 6 (Ag) - [ -0.670847140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.569078437500001, 0.678436430000000 ] - [ 0.000000000000000, 1.499569750000000, 0.484430037500000 ] - # 7 (Sb) - [ -1.652719540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.896253792500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.707557552499999 ] - # 8 (Sb) - [ -1.652719540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.896253792500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.707557552499999 ] dielectric_constant: - [ 5.740980850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.808281700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.466223100000001 ] 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: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 8 pair_distance: 14.64270686 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 9 pair_distance: 7.44149887 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 10 pair_distance: 9.44450995 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 11 pair_distance: 5.35008601 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 12 pair_distance: 7.90229607 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 19 pair_distance: 8.92841049 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 20 pair_distance: 10.65548576 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 21 pair_distance: 7.19642606 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 22 pair_distance: 9.25264345 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 23 pair_distance: 10.89097269 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 24 pair_distance: 12.34650351 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 25 pair_distance: 6.51798508 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: 26 pair_distance: 12.29518131 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: 27 pair_distance: 3.96631370 displacements: - 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[ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 34 pair_distance: 6.62404884 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 35 pair_distance: 6.62404884 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 36 pair_distance: 6.62404884 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 37 pair_distance: 9.09806546 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 38 pair_distance: 9.09806546 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 39 pair_distance: 9.09806546 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 40 pair_distance: 9.09806546 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 41 pair_distance: 3.87725048 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 ] - 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atom: 53 pair_distance: 7.63114182 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 54 pair_distance: 11.53684604 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 55 pair_distance: 7.63114182 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 56 pair_distance: 11.53684604 displacements: - [ 0.0085816279857356, 0.0000000000000000, 0.0051337764963464 ] - [ -0.0085816279857356, 0.0000000000000000, -0.0051337764963464 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 57 pair_distance: 6.29075043 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: [ 219, 220, 221, 222, 223, 224 ] - atom: 58 pair_distance: 6.29075043 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 71 pair_distance: 7.89937861 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: [ 279, 280, 281, 282, 283, 284 ] - atom: 72 pair_distance: 9.99161788 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: [ 285, 286, 287, 288, 289, 290 ] - atom: 81 pair_distance: 5.76995342 displacements: - 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