# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/74b3990d-a19a-4de8-9ce2-d1b078a291ef/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-CaSe](https://mdr.nims.go.jp/datasets/325c4407-c8c7-4e44-856c-57c0a2252403) ## 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, 2.935278968712117, 2.935278968712117 ] # a - [ 2.935278968712117, 0.000000000000000, 2.935278968712117 ] # b - [ 2.935278968712117, 2.935278968712117, 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 - [ -0.170341560488671, 0.170341560488671, 0.170341560488671 ] # a* - [ 0.170341560488671, -0.170341560488671, 0.170341560488671 ] # b* - [ 0.170341560488671, 0.170341560488671, -0.170341560488671 ] # c*unit_cell: lattice: - [ 5.870557937424235, -0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 5.870557937424235, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.870557937424235 ] # 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: 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: - [ 11.741115874848470, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.741115874848470, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.741115874848470 ] # 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 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Se # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - 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symbol: Se # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - 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, 2.935278968712117, 2.935278968712117 ] # a - [ 2.935278968712117, 0.000000000000000, 2.935278968712117 ] # b - [ 2.935278968712117, 2.935278968712117, 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 - [ -0.170341560488671, 0.170341560488671, 0.170341560488671 ] # a* - [ 0.170341560488671, -0.170341560488671, 0.170341560488671 ] # b* - [ 0.170341560488671, 0.170341560488671, -0.170341560488671 ] # c*phonon_supercell: lattice: - [ 23.482231749696940, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.482231749696940, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.482231749696940 ] # 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 - symbol: Ca # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: Ca # 54 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 55 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 56 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 58 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 62 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 74 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 75 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 76 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 78 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 79 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 80 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 82 coordinates: [ 0.250000000000000, 0.125000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 83 coordinates: [ 0.500000000000000, 0.125000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 84 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 85 coordinates: [ 0.000000000000000, 0.375000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 86 coordinates: [ 0.250000000000000, 0.375000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 87 coordinates: [ 0.500000000000000, 0.375000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 88 coordinates: [ 0.750000000000000, 0.375000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 89 coordinates: [ 0.000000000000000, 0.625000000000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 1 - 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