# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0f1c8454-1510-4e0d-8e87-bf8a2b65fea3/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 CdF2 / Fm-3m (225) / materials id 241](https://mdr.nims.go.jp/datasets/d48b8e98-c413-4d0c-b775-157477cc1eee) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.698068320000000, 2.698068320000000 ] # a - [ 2.698068320000000, 0.000000000000000, 2.698068320000000 ] # b - [ 2.698068320000000, 2.698068320000000, 0.000000000000000 ] # c points: - symbol: F # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.185317768380305, 0.185317768380305, 0.185317768380305 ] # a* - [ 0.185317768380305, -0.185317768380305, 0.185317768380305 ] # b* - [ 0.185317768380305, 0.185317768380305, -0.185317768380305 ] # c*unit_cell: lattice: - [ 5.396136640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.396136640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.396136640000001 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9supercell: lattice: - [ 10.792273280000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.792273280000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.792273280000002 ] # c points: - symbol: F # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 1 - 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[ 333, 113 ] - [ 425, 114 ] - [ 334, 277 ] - [ 426, 278 ]