# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6bb1becd-61f3-45db-8bf3-13db4103d27c/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 LiRhO2 / Fd-3m (227) / materials id 14476](https://mdr.nims.go.jp/datasets/8636bc3a-3605-430c-8e5e-3b44dd505ce3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.231675719999999, 0.231675719999999, -2.026698870000003 ] - # 12 (O) - [ -2.026698870000003, -0.231675719999999, 0.231675719999999 ] - [ -0.231675719999999, -2.026698870000003, -0.231675719999999 ] - [ 0.231675719999999, -0.231675719999999, -2.026698870000003 ] - # 13 (Rh) - [ 2.641248410000003, -0.657889290000000, 0.657889290000000 ] - [ -0.657889290000000, 2.641248410000003, -0.657889290000000 ] - [ 0.657889290000000, -0.657889290000000, 2.641248410000003 ] - # 14 (Rh) - [ 2.641248410000003, 0.657889290000000, 0.657889290000000 ] - [ 0.657889290000000, 2.641248410000003, 0.657889290000000 ] - [ 0.657889290000000, 0.657889290000000, 2.641248410000003 ] - # 15 (Rh) - [ 2.641248410000003, -0.657889290000000, -0.657889290000000 ] - [ -0.657889290000000, 2.641248410000003, 0.657889290000000 ] - [ -0.657889290000000, 0.657889290000000, 2.641248410000003 ] - # 16 (Rh) - [ 2.641248410000003, 0.657889290000000, -0.657889290000000 ] - [ 0.657889290000000, 2.641248410000003, -0.657889290000000 ] - [ -0.657889290000000, -0.657889290000000, 2.641248410000003 ] dielectric_constant: - [ 7.155768439999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.155768439999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.155768439999995 ] 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: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 7, 8, 9, 10 ] - atom: 2 pair_distance: 2.98926447 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ 425, 61 ] - [ 633, 62 ] - [ 426, 269 ] - [ 634, 270 ] - [ 839, 163 ] - [ 1047, 164 ] - [ 840, 371 ] - [ 1048, 372 ] - [ 891, 579 ] - [ 1099, 580 ] - [ 892, 787 ] - [ 1100, 788 ] - [ 218, 0 ] - [ 10, 0 ] - [ 217, 0 ] - [ 9, 0 ] - [ 686, 0 ] - [ 478, 0 ] - [ 685, 0 ] - [ 477, 0 ] - [ 1206, 0 ] - [ 998, 0 ] - [ 1205, 0 ] - [ 997, 0 ]