# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/eedf6d5b-59df-4330-a854-27064c4ce65a/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 conductvities for rocksalt-CaS](https://mdr.nims.go.jp/datasets/fd208648-2700-4538-8f64-f0be8aa46bc0) ## Fulltext phono3py: version: 2.3.0 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652physical_unit: atomic_mass: "AMU"space_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, 2.816407112399694, 2.816407112399694 ] # a - [ 2.816407112399694, 0.000000000000000, 2.816407112399694 ] # b - [ 2.816407112399694, 2.816407112399694, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.177531152296367, 0.177531152296367, 0.177531152296367 ] # a* - [ 0.177531152296367, -0.177531152296367, 0.177531152296367 ] # b* - [ 0.177531152296367, 0.177531152296367, -0.177531152296367 ] # c*unit_cell: lattice: - [ 5.632814224799388, -0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.632814224799388, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 5.632814224799388 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - 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: S # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 5supercell: lattice: - [ 11.265628449598776, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.265628449598776, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.265628449598776 ] # 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 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: S # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.816407112399694, 2.816407112399694 ] # a - [ 2.816407112399694, 0.000000000000000, 2.816407112399694 ] # b - [ 2.816407112399694, 2.816407112399694, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.177531152296367, 0.177531152296367, 0.177531152296367 ] # a* - [ 0.177531152296367, -0.177531152296367, 0.177531152296367 ] # b* - [ 0.177531152296367, 0.177531152296367, -0.177531152296367 ] # c*phonon_supercell: lattice: - [ 22.531256899197551, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.531256899197551, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.531256899197551 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - 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