# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/23be566a-cf04-4998-82b3-85ac18356872/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 YWN3 / Cmcm (63) / materials id 989609](https://mdr.nims.go.jp/datasets/1854644e-10f2-43c8-80e4-195df1a5667b) ## 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, 2 ]primitive_cell: lattice: - [ 1.718522815000000, -6.504744815000000, 0.000000000000000 ] # a - 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atom: 113 pair_distance: 7.25112368 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: [ 9087, 9088, 9089, 9090, 9091, 9092 ] - atom: 115 pair_distance: 2.99025715 displacements: - [ 0.0062114565167850, 0.0078369514442855, 0.0000000000000000 ] - [ -0.0062114565167850, -0.0078369514442855, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9093, 9094, 9095, 9096 ] - atom: 116 pair_distance: 4.55575685 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9107, 9108, 9109, 9110, 9111, 9112 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 9088 duplicated_supercell_ids: # 0 means perfect supercell - [ 2041, 109 ] - [ 2437, 110 ] - [ 2833, 111 ] - [ 3045, 112 ] - [ 3257, 113 ] - [ 3657, 114 ] - [ 2042, 505 ] - [ 2438, 506 ] - [ 2834, 507 ] - [ 3046, 508 ] - [ 3258, 509 ] - [ 3658, 510 ] - [ 2043, 861 ] - [ 2439, 862 ] - [ 2835, 863 ] - [ 3047, 864 ] - [ 3259, 865 ] - [ 3659, 866 ] - [ 2044, 1073 ] - [ 2440, 1074 ] - [ 2836, 1075 ] - [ 3048, 1076 ] - [ 3260, 1077 ] - [ 3660, 1078 ] - [ 2045, 1321 ] - [ 2441, 1322 ] - [ 2837, 1323 ] - [ 3049, 1324 ] - [ 3261, 1325 ] - [ 3661, 1326 ] - [ 2046, 1721 ] - [ 2442, 1722 ] - [ 2838, 1723 ] - [ 3050, 1724 ] - [ 3262, 1725 ] - [ 3662, 1726 ] - [ 4057, 193 ] - [ 4777, 194 ] - [ 5497, 195 ] - [ 5897, 196 ] - [ 6297, 197 ] - [ 6697, 198 ] - [ 4058, 589 ] - [ 4778, 590 ] - [ 5498, 591 ] - [ 5898, 592 ] - [ 6298, 593 ] - 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