# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/32df3873-3560-4f76-ae97-3b84aec8eafb/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-CaS (PBE)](https://mdr.nims.go.jp/datasets/9ea10ef5-03d1-46d6-8816-d9c3ad51a283) ## 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, 2.858230315000000, 2.858230315000000 ] # a - [ 2.858230315000000, 0.000000000000000, 2.858230315000000 ] # b - [ 2.858230315000000, 2.858230315000000, 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 - [ -0.174933418547833, 0.174933418547833, 0.174933418547833 ] # a* - [ 0.174933418547833, -0.174933418547833, 0.174933418547833 ] # b* - [ 0.174933418547833, 0.174933418547833, -0.174933418547833 ] # c*unit_cell: lattice: - [ 5.716460630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.716460630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.716460630000000 ] # 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: - [ 11.432921260000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.432921260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.432921260000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - 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[ 0.000000000000000, 2.858230315000000, 2.858230315000000 ] # a - [ 2.858230315000000, 0.000000000000000, 2.858230315000000 ] # b - [ 2.858230315000000, 2.858230315000000, 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 - [ -0.174933418547833, 0.174933418547833, 0.174933418547833 ] # a* - [ 0.174933418547833, -0.174933418547833, 0.174933418547833 ] # b* - [ 0.174933418547833, 0.174933418547833, -0.174933418547833 ] # c*phonon_supercell: lattice: - [ 22.865842520000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.865842520000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.865842520000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - 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