# Fileset [phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/18f9eda1-436a-4790-9e58-3d519e756fac/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-GaSb](https://mdr.nims.go.jp/datasets/d2b49e6e-0ffa-4a3d-9680-9af4391171c4) ## 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: - 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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, 3.056927413507601, 3.056927413507601 ] # a - [ 3.056927413507601, -0.000000000000000, 3.056927413507601 ] # b - [ 3.056927413507601, 3.056927413507601, 0.000000000000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Sb # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.163562928511373, 0.163562928511373, 0.163562928511373 ] # a* - [ 0.163562928511373, -0.163562928511373, 0.163562928511373 ] # b* - [ 0.163562928511373, 0.163562928511373, -0.163562928511373 ] # c*phonon_supercell: lattice: - [ 24.455419308060812, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.455419308060812, 0.000000000000000 ] # b - 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