# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6cd8c3e2-dd32-4a2c-aa70-746e0eca864c/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 SrLu2O4 / Fd-3m (227) / materials id 756646](https://mdr.nims.go.jp/datasets/720a9a86-4dac-46bc-a945-911e723cdb63) ## Fulltext phonopy: version: "2.44.0" 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: - [ 0.000000000000000, 4.755116000000000, 4.755116000000000 ] # a - [ 4.755116000000000, 0.000000000000000, 4.755116000000000 ] # b - [ 4.755116000000000, 4.755116000000000, 0.000000000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Lu # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 5 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 6 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: O # 7 coordinates: [ 0.893324616503279, 0.893324616503279, 0.320026150490163 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.356675383496721, 0.929973849509837, 0.356675383496721 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.929973849509837, 0.356675383496721, 0.356675383496721 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.893324616503279, 0.893324616503279, 0.893324616503279 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.356675383496721, 0.356675383496721, 0.356675383496721 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.320026150490163, 0.893324616503279, 0.893324616503279 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.893324616503279, 0.320026150490163, 0.893324616503279 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.356675383496721, 0.356675383496721, 0.929973849509837 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.105149905911864, 0.105149905911864, 0.105149905911864 ] # a* - [ 0.105149905911864, -0.105149905911864, 0.105149905911864 ] # b* - [ 0.105149905911864, 0.105149905911864, -0.105149905911864 ] # c*unit_cell: lattice: - [ 9.510232000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.510232000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.510232000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Lu # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: Lu # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 14 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 15 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 16 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: Lu # 17 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - 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symbol: O # 27 coordinates: [ 0.856675383496721, 0.143324616503279, 0.643324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.393324616503279, 0.393324616503279, 0.893324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.356675383496721, 0.856675383496721, 0.856675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.393324616503279, 0.106675383496721, 0.606675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.106675383496721, 0.393324616503279, 0.606675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.643324616503279, 0.143324616503279, 0.856675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.106675383496721, 0.606675383496721, 0.393324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.143324616503279, 0.356675383496721, 0.143324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.856675383496721, 0.643324616503279, 0.143324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.393324616503279, 0.893324616503279, 0.393324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.356675383496721, 0.356675383496721, 0.356675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.393324616503279, 0.606675383496721, 0.106675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.106675383496721, 0.893324616503279, 0.106675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.643324616503279, 0.643324616503279, 0.356675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.606675383496721, 0.106675383496721, 0.393324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.643324616503279, 0.856675383496721, 0.143324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.356675383496721, 0.143324616503279, 0.143324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.893324616503279, 0.393324616503279, 0.393324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.856675383496721, 0.856675383496721, 0.356675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.893324616503279, 0.106675383496721, 0.106675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.606675383496721, 0.393324616503279, 0.106675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.143324616503279, 0.143324616503279, 0.356675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.606675383496721, 0.606675383496721, 0.893324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.643324616503279, 0.356675383496721, 0.643324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.356675383496721, 0.643324616503279, 0.643324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.893324616503279, 0.893324616503279, 0.893324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.856675383496721, 0.356675383496721, 0.856675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.893324616503279, 0.606675383496721, 0.606675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.606675383496721, 0.893324616503279, 0.606675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.143324616503279, 0.643324616503279, 0.856675383496721 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.510232000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.510232000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.510232000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Lu # 9 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 10 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 12 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: Lu # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 14 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 15 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 16 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: Lu # 17 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 18 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 19 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 20 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: Lu # 21 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 9 - symbol: Lu # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 10 - symbol: Lu # 23 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 11 - symbol: Lu # 24 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.106675383496721, 0.106675383496721, 0.893324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.143324616503279, 0.856675383496721, 0.643324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.856675383496721, 0.143324616503279, 0.643324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.393324616503279, 0.393324616503279, 0.893324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.356675383496721, 0.856675383496721, 0.856675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.393324616503279, 0.106675383496721, 0.606675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.106675383496721, 0.393324616503279, 0.606675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.643324616503279, 0.143324616503279, 0.856675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.106675383496721, 0.606675383496721, 0.393324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.143324616503279, 0.356675383496721, 0.143324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.856675383496721, 0.643324616503279, 0.143324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.393324616503279, 0.893324616503279, 0.393324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.356675383496721, 0.356675383496721, 0.356675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.393324616503279, 0.606675383496721, 0.106675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.106675383496721, 0.893324616503279, 0.106675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.643324616503279, 0.643324616503279, 0.356675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.606675383496721, 0.106675383496721, 0.393324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.643324616503279, 0.856675383496721, 0.143324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.356675383496721, 0.143324616503279, 0.143324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.893324616503279, 0.393324616503279, 0.393324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.856675383496721, 0.856675383496721, 0.356675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.893324616503279, 0.106675383496721, 0.106675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.606675383496721, 0.393324616503279, 0.106675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.143324616503279, 0.143324616503279, 0.356675383496721 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.606675383496721, 0.606675383496721, 0.893324616503279 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.643324616503279, 0.356675383496721, 0.643324616503279 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.356675383496721, 0.643324616503279, 0.643324616503279 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.893324616503279, 0.893324616503279, 0.893324616503279 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.856675383496721, 0.356675383496721, 0.856675383496721 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.893324616503279, 0.606675383496721, 0.606675383496721 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.606675383496721, 0.893324616503279, 0.606675383496721 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.143324616503279, 0.643324616503279, 0.856675383496721 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Sr) - [ 2.579246168571419, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.579246168571419, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.579246168571419 ] - # 2 (Sr) - [ 2.579246168571419, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.579246168571419, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.579246168571419 ] - # 3 (Lu) - [ 3.533425098571434, 0.650526279999997, 0.650526279999997 ] - [ 0.650526279999997, 3.533425098571434, 0.650526279999997 ] - [ 0.650526279999997, 0.650526279999997, 3.533425098571434 ] - # 4 (Lu) - [ 3.533425098571434, -0.650526279999997, 0.650526279999997 ] - [ -0.650526279999997, 3.533425098571434, -0.650526279999997 ] - [ 0.650526279999997, -0.650526279999997, 3.533425098571434 ] - # 5 (Lu) - [ 3.533425098571434, -0.650526279999997, -0.650526279999997 ] - [ -0.650526279999997, 3.533425098571434, 0.650526279999997 ] - [ -0.650526279999997, 0.650526279999997, 3.533425098571434 ] - # 6 (Lu) - [ 3.533425098571434, 0.650526279999997, -0.650526279999997 ] - [ 0.650526279999997, 3.533425098571434, -0.650526279999997 ] - [ -0.650526279999997, -0.650526279999997, 3.533425098571434 ] - # 7 (O) - [ -2.411524091428570, 0.043031730000000, -0.043031730000000 ] - [ 0.043031730000000, -2.411524091428570, -0.043031730000000 ] - [ -0.043031730000000, -0.043031730000000, -2.411524091428570 ] - # 8 (O) - [ -2.411524091428570, -0.043031730000000, 0.043031730000000 ] - [ -0.043031730000000, -2.411524091428570, -0.043031730000000 ] - [ 0.043031730000000, -0.043031730000000, -2.411524091428570 ] - # 9 (O) - [ -2.411524091428570, -0.043031730000000, -0.043031730000000 ] - [ -0.043031730000000, -2.411524091428570, 0.043031730000000 ] - [ -0.043031730000000, 0.043031730000000, -2.411524091428570 ] - # 10 (O) - [ -2.411524091428570, 0.043031730000000, 0.043031730000000 ] - [ 0.043031730000000, -2.411524091428570, 0.043031730000000 ] - [ 0.043031730000000, 0.043031730000000, -2.411524091428570 ] - # 11 (O) - [ -2.411524091428570, 0.043031730000000, 0.043031730000000 ] - [ 0.043031730000000, -2.411524091428570, 0.043031730000000 ] - [ 0.043031730000000, 0.043031730000000, -2.411524091428570 ] - # 12 (O) - [ -2.411524091428570, -0.043031730000000, -0.043031730000000 ] - [ -0.043031730000000, -2.411524091428570, 0.043031730000000 ] - [ -0.043031730000000, 0.043031730000000, -2.411524091428570 ] - # 13 (O) - [ -2.411524091428570, -0.043031730000000, 0.043031730000000 ] - [ -0.043031730000000, -2.411524091428570, -0.043031730000000 ] - [ 0.043031730000000, -0.043031730000000, -2.411524091428570 ] - # 14 (O) - [ -2.411524091428570, 0.043031730000000, -0.043031730000000 ] - [ 0.043031730000000, -2.411524091428570, -0.043031730000000 ] - [ -0.043031730000000, -0.043031730000000, -2.411524091428570 ] dielectric_constant: - [ 3.763501009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.763501009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.763501009999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0056465785201972, 0.0041693339144277, 0.0071226965206480 ] - [ -0.0095308385403676, -0.0001349705094782, -0.0030240535178822 ] - 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