# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d18ed401-38e5-48fd-8e71-3dcdc7c8fe58/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 TiO2 / P4_2/mnm (136) / materials id 2657](https://mdr.nims.go.jp/datasets/852bb4c4-9a08-426c-80e9-9ff93f65640f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 0.339638323700245 ] # c*unit_cell: lattice: - [ 4.599149230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.599149230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.944308490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.695730352549341, 0.695730352549341, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.804269647450659, 0.195730352549341, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.304269647450659, 0.304269647450659, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.195730352549341, 0.804269647450659, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 6supercell: lattice: - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2217, 2218, 2219, 2220 ] - atom: 86 pair_distance: 3.56977940 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2221, 2222, 2223, 2224 ] - atom: 89 pair_distance: 5.48463580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2225, 2226, 2227, 2228 ] - atom: 90 pair_distance: 5.48463580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2229, 2230, 2231, 2232 ] - atom: 93 pair_distance: 5.48463580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2233, 2234, 2235, 2236 ] - atom: 94 pair_distance: 5.48463580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2237, 2238, 2239, 2240 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 2232 duplicated_supercell_ids: # 0 means perfect supercell - [ 1273, 217 ] - [ 1585, 218 ] - [ 1897, 221 ] - [ 2069, 222 ] - [ 1274, 529 ] - [ 1586, 530 ] - [ 1898, 533 ] - [ 2070, 534 ] - [ 1277, 841 ] - [ 1589, 842 ] - [ 1899, 843 ] - [ 2071, 844 ] - [ 1278, 1161 ] - [ 1590, 1162 ] - [ 1900, 1163 ] - [ 2072, 1164 ] - [ 956, 0 ] - [ 636, 0 ] - [ 955, 0 ] - [ 635, 0 ]