# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/77f13e2a-b525-4e99-9ab5-3d132166940c/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 TaTl3Se4 / I-43m (217) / materials id 10644](https://mdr.nims.go.jp/datasets/3f14d797-3e8f-4dba-a91b-507f7a1bb7a8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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atom: 114 pair_distance: 8.70212241 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: [ 2471, 2472, 2473, 2474, 2475, 2476 ] - atom: 115 pair_distance: 8.70212241 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: [ 2477, 2478, 2479, 2480, 2481, 2482 ] - atom: 116 pair_distance: 11.67512235 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: [ 2483, 2484, 2485, 2486, 2487, 2488 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 2480 duplicated_supercell_ids: # 0 means perfect supercell - [ 841, 217 ] - [ 1061, 218 ] - [ 842, 633 ] - [ 1062, 634 ] - [ 1281, 273 ] - [ 1665, 274 ] - [ 2049, 275 ] - [ 2269, 276 ] - [ 1282, 689 ] - [ 1666, 690 ] - [ 2050, 691 ] - [ 2270, 692 ] - [ 1473, 983 ] - [ 1857, 984 ] - [ 1474, 1203 ] - [ 1858, 1204 ] - [ 428, 0 ] - [ 12, 0 ] - [ 427, 0 ] - [ 11, 0 ]