# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ebbdd08-59f4-4e75-8b10-d5967471afbe/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-NaH (PBE)](https://mdr.nims.go.jp/datasets/b629c6b8-070c-4366-a9eb-2aaa6520cc56) ## 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, 2.401703769799535, 2.401703769799535 ] # a - 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symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5supercell: lattice: - [ 9.606815079198141, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.606815079198141, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.606815079198141 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: H # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 2.401703769799535, 2.401703769799535 ] # a - [ 2.401703769799535, 0.000000000000000, 2.401703769799535 ] # b - [ 2.401703769799535, 2.401703769799535, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.208185541567324, 0.208185541567324, 0.208185541567324 ] # a* - [ 0.208185541567324, -0.208185541567324, 0.208185541567324 ] # b* - [ 0.208185541567324, 0.208185541567324, -0.208185541567324 ] # c*phonon_supercell: lattice: - [ 19.213630158396281, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.213630158396281, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.213630158396281 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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