# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3a5eccb6-24fc-42c4-bd57-d2f27a28f87b/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 LaBO3 / Pnma (62) / materials id 8216](https://mdr.nims.go.jp/datasets/37e6ce98-a428-4b8b-b45c-01b00b16c9c0) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 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, 1 ]primitive_cell: lattice: - [ 5.788115050000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 63 coordinates: [ 0.044027259999998, 0.758015005000005, 0.175380710000005 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.544027259999998, 0.758015005000005, 0.175380710000005 ] mass: 15.999400 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.378220810000002, 0.125000000000000, 0.084544200000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.878220810000002, 0.125000000000000, 0.084544200000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.378220810000002, 0.625000000000000, 0.084544200000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.878220810000002, 0.625000000000000, 0.084544200000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.121779189999998, 0.375000000000000, 0.915455800000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.621779189999998, 0.375000000000000, 0.915455800000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.121779189999998, 0.875000000000000, 0.915455800000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.621779189999998, 0.875000000000000, 0.915455800000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.128220810000001, 0.125000000000000, 0.415455800000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.628220810000002, 0.125000000000000, 0.415455800000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.128220810000001, 0.625000000000000, 0.415455800000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.628220810000002, 0.625000000000000, 0.415455800000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.371779189999998, 0.375000000000000, 0.584544200000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.871779189999998, 0.375000000000000, 0.584544200000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.371779189999998, 0.875000000000000, 0.584544200000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.871779189999998, 0.875000000000000, 0.584544200000000 ] mass: 138.905470 reduced_to: 77nac: born_effective_charge: - # 1 (B) - [ 0.680679398000000, 0.000000000000000, -0.047942260000000 ] - [ 0.000000000000000, 2.624969530000000, 0.000000000000000 ] - [ 0.020504290000000, 0.000000000000000, 2.644312252000000 ] - # 2 (B) - [ 0.680679398000000, 0.000000000000000, -0.047942260000000 ] - [ 0.000000000000000, 2.624969530000000, 0.000000000000000 ] - [ 0.020504290000000, 0.000000000000000, 2.644312252000000 ] - # 3 (B) - [ 0.680679398000000, 0.000000000000000, 0.047942260000000 ] - [ 0.000000000000000, 2.624969530000000, 0.000000000000000 ] - [ -0.020504290000000, 0.000000000000000, 2.644312252000000 ] - # 4 (B) - [ 0.680679398000000, 0.000000000000000, 0.047942260000000 ] - [ 0.000000000000000, 2.624969530000000, 0.000000000000000 ] - [ -0.020504290000000, 0.000000000000000, 2.644312252000000 ] - # 5 (O) - [ -1.656437662000000, 0.000000000000000, -0.356149210000000 ] - [ 0.000000000000000, -1.944883480000000, 0.000000000000000 ] - [ -0.470964900000000, 0.000000000000000, -2.464918538000000 ] - # 6 (O) - [ -1.656437662000000, 0.000000000000000, -0.356149210000000 ] - [ 0.000000000000000, -1.944883480000000, 0.000000000000000 ] - [ -0.470964900000000, 0.000000000000000, -2.464918538000000 ] - # 7 (O) - [ -1.656437662000000, 0.000000000000000, 0.356149210000000 ] - [ 0.000000000000000, -1.944883480000000, 0.000000000000000 ] - [ 0.470964900000000, 0.000000000000000, -2.464918538000000 ] - # 8 (O) - [ -1.656437662000000, 0.000000000000000, 0.356149210000000 ] - [ 0.000000000000000, -1.944883480000000, 0.000000000000000 ] - [ 0.470964900000000, 0.000000000000000, -2.464918538000000 ] - # 9 (O) - [ -1.591558132000000, -0.237253360000000, 0.129035870000000 ] - [ -0.370587050000000, -2.447089730000000, 0.119535780000000 ] - [ 0.230461220000000, 0.163638130000000, -2.190677118000000 ] - # 10 (O) - [ -1.591558132000000, 0.237253360000000, 0.129035870000000 ] - [ 0.370587050000000, -2.447089730000000, -0.119535780000000 ] - [ 0.230461220000000, -0.163638130000000, -2.190677118000000 ] - # 11 (O) - [ -1.591558132000000, 0.237253360000000, -0.129035870000000 ] - [ 0.370587050000000, -2.447089730000000, 0.119535780000000 ] - [ -0.230461220000000, 0.163638130000000, -2.190677118000000 ] - # 12 (O) - [ -1.591558132000000, -0.237253360000000, -0.129035870000000 ] - [ -0.370587050000000, -2.447089730000000, -0.119535780000000 ] - [ -0.230461220000000, -0.163638130000000, -2.190677118000000 ] - # 13 (O) - [ -1.591558132000000, -0.237253360000000, 0.129035870000000 ] - [ -0.370587050000000, -2.447089730000000, 0.119535780000000 ] - [ 0.230461220000000, 0.163638130000000, -2.190677118000000 ] - # 14 (O) - [ -1.591558132000000, 0.237253360000000, 0.129035870000000 ] - [ 0.370587050000000, -2.447089730000000, -0.119535780000000 ] - [ 0.230461220000000, -0.163638130000000, -2.190677118000000 ] - # 15 (O) - [ -1.591558132000000, 0.237253360000000, -0.129035870000000 ] - [ 0.370587050000000, -2.447089730000000, 0.119535780000000 ] - [ -0.230461220000000, 0.163638130000000, -2.190677118000000 ] - # 16 (O) - [ -1.591558132000000, -0.237253360000000, -0.129035870000000 ] - 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