# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/914ba0de-730f-4083-9542-f2f4b9053427/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 Lu2MgS4 / Fd-3m (227) / materials id 14304](https://mdr.nims.go.jp/datasets/8921068f-33b8-4e62-9746-b4928ae0911d) ## 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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symbol: S # 9 coordinates: [ 0.868884631471341, 0.868884631471341, 0.393346105585975 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.856653894414026, 0.381115368528658, 0.381115368528658 ] mass: 32.065000 - symbol: Lu # 11 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 - symbol: Lu # 13 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 - symbol: Lu # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ -0.092062070844314, 0.092062070844314, 0.092062070844314 ] # a* - [ 0.092062070844314, -0.092062070844314, 0.092062070844314 ] # b* - [ 0.092062070844314, 0.092062070844314, -0.092062070844314 ] # c*unit_cell: lattice: - [ 10.862236650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.862236650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.862236650000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - 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symbol: Lu # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 42 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 43 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 44 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 45 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 47 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 48 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 49 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 50 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 51 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 52 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 44 - symbol: Lu # 53 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 41 - symbol: Lu # 54 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 42 - symbol: Lu # 55 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 43 - symbol: Lu # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 44nac: born_effective_charge: - # 1 (Mg) - [ 2.415655277142863, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.415655277142863, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.415655277142863 ] - # 2 (Mg) - [ 2.415655277142863, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.415655277142863, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.415655277142863 ] - # 3 (S) - [ -2.376219242857152, -0.043227610000000, -0.043227610000000 ] - [ -0.043227610000000, -2.376219242857152, -0.043227610000000 ] - [ -0.043227610000000, -0.043227610000000, -2.376219242857152 ] - # 4 (S) - [ -2.376219242857152, 0.043227610000000, -0.043227610000000 ] - [ 0.043227610000000, -2.376219242857152, 0.043227610000000 ] - [ -0.043227610000000, 0.043227610000000, -2.376219242857152 ] - # 5 (S) - [ -2.376219242857152, -0.043227610000000, -0.043227610000000 ] - [ -0.043227610000000, -2.376219242857152, -0.043227610000000 ] - [ -0.043227610000000, -0.043227610000000, -2.376219242857152 ] - # 6 (S) - [ -2.376219242857152, -0.043227610000000, 0.043227610000000 ] - [ -0.043227610000000, -2.376219242857152, 0.043227610000000 ] - 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