# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/06300f55-53b3-4f2a-a435-86183a91fa53/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-CaTe](https://mdr.nims.go.jp/datasets/41dde1f6-0253-480c-9790-c575a5fa3528) ## 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, 3.147563294757446, 3.147563294757446 ] # a - [ 3.147563294757446, 0.000000000000000, 3.147563294757446 ] # b - [ 3.147563294757446, 3.147563294757446, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.158853040646647, 0.158853040646647, 0.158853040646647 ] # a* - [ 0.158853040646647, -0.158853040646647, 0.158853040646647 ] # b* - [ 0.158853040646647, 0.158853040646647, -0.158853040646647 ] # c*unit_cell: lattice: - [ 6.295126589514893, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 6.295126589514893, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.295126589514893 ] # 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: Te # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5supercell: lattice: - [ 12.590253179029785, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 12.590253179029785, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.590253179029785 ] # 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 - 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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: Te # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - 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symbol: Te # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 3.147563294757446, 3.147563294757446 ] # a - [ 3.147563294757446, 0.000000000000000, 3.147563294757446 ] # b - [ 3.147563294757446, 3.147563294757446, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.158853040646647, 0.158853040646647, 0.158853040646647 ] # a* - [ 0.158853040646647, -0.158853040646647, 0.158853040646647 ] # b* - [ 0.158853040646647, 0.158853040646647, -0.158853040646647 ] # c*phonon_supercell: lattice: - [ 25.180506358059571, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 25.180506358059571, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.180506358059571 ] # 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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