# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/850fd14e-a066-4482-910f-815982deaac1/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 YHSe / P-6m2 (187) / materials id 28797](https://mdr.nims.go.jp/datasets/ebf5817c-9e5a-496a-a5b9-c13317f6a722) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-6m2" number: 187 Hall_symbol: "P -6 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.789322167735202, 0.000000000000000, 0.000000000000000 ] # a - 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atom: 138 pair_distance: 7.60740601 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3969, 3970, 3971, 3972 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 3960 duplicated_supercell_ids: # 0 means perfect supercell - [ 1333, 173 ] - [ 1813, 174 ] - [ 1334, 653 ] - [ 1814, 654 ] - [ 2295, 1035 ] - [ 2475, 1036 ] - [ 2296, 1215 ] - [ 2476, 1216 ] - [ 3615, 1095 ] - [ 3795, 1096 ] - [ 3616, 1275 ] - [ 3796, 1276 ] - [ 2813, 1653 ] - [ 3293, 1654 ] - [ 3673, 1657 ] - [ 3853, 1658 ] - [ 2814, 2133 ] - [ 3294, 2134 ] - [ 3674, 2137 ] - [ 3854, 2138 ] - [ 2817, 2413 ] - [ 3297, 2414 ] - [ 3675, 2415 ] - [ 3855, 2416 ] - [ 2818, 2593 ] - [ 3298, 2594 ] - [ 3676, 2595 ] - [ 3856, 2596 ]