# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/340fec6d-3a0d-4f31-b9bc-363d185d1946/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 [Phono3py input data to calculate lattice thermal conductivities for rocksalt-CaSe (PBE)](https://mdr.nims.go.jp/datasets/77343fa3-d018-4122-a440-403a99ac15f9) ## Fulltext phono3py: version: "3.3.1" 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, 2.982265131573259, 2.982265131573259 ] # a - 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symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5supercell: lattice: - [ 11.929060526293036, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.929060526293036, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.929060526293036 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: Se # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.982265131573259, 2.982265131573259 ] # a - [ 2.982265131573259, 0.000000000000000, 2.982265131573259 ] # b - [ 2.982265131573259, 2.982265131573259, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.167657796319481, 0.167657796319481, 0.167657796319481 ] # a* - [ 0.167657796319481, -0.167657796319481, 0.167657796319481 ] # b* - [ 0.167657796319481, 0.167657796319481, -0.167657796319481 ] # c*phonon_supercell: lattice: - [ 23.858121052586071, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.858121052586071, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.858121052586071 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - 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