# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab0f4d97-f88b-4896-9b0a-c05d62802756/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 zincblende-AlSb](https://mdr.nims.go.jp/datasets/02c9c878-bbef-4c7b-94db-f00507992b20) ## 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: "F-43m" number: 216 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, 3.084498486784416, 3.084498486784416 ] # a - [ 3.084498486784416, 0.000000000000000, 3.084498486784416 ] # b - [ 3.084498486784416, 3.084498486784416, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Sb # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.162100906238813, 0.162100906238813, 0.162100906238813 ] # a* - [ 0.162100906238813, -0.162100906238813, 0.162100906238813 ] # b* - [ 0.162100906238813, 0.162100906238813, -0.162100906238813 ] # c*unit_cell: lattice: - [ 6.168996973568832, -0.000000000000000, -0.000000000000000 ] # a - [ -0.000000000000000, 6.168996973568832, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.168996973568832 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 5supercell: lattice: - [ 12.337993947137663, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.337993947137663, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.337993947137663 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Sb # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - 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symbol: Sb # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 33phonon_supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 4 ]phonon_primitive_cell: lattice: - [ 0.000000000000000, 3.084498486784416, 3.084498486784416 ] # a - [ 3.084498486784416, 0.000000000000000, 3.084498486784416 ] # b - [ 3.084498486784416, 3.084498486784416, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Sb # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.162100906238813, 0.162100906238813, 0.162100906238813 ] # a* - [ 0.162100906238813, -0.162100906238813, 0.162100906238813 ] # b* - [ 0.162100906238813, 0.162100906238813, -0.162100906238813 ] # c*phonon_supercell: lattice: - [ 24.675987894275327, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.675987894275327, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.675987894275327 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - 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