# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e6e8f76-87b4-401b-8379-80098e1c7bd2/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 [Ab-initio phonon calculation for ThBr4 / I4_1/amd (141) / materials id 23160](https://mdr.nims.go.jp/datasets/eca9ce92-eb5a-46b1-8485-edf171101ebd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.453542350000000, 4.453542350000000, 3.967483990000000 ] # a - [ 4.453542350000000, -4.453542350000000, 3.967483990000000 ] # b - [ 4.453542350000000, 4.453542350000000, -3.967483990000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.674529180000000, 0.488979630000000, 0.814450450000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.238979630000000, 0.924529180000000, 0.314450450000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.511020370000000, 0.325470820000000, 0.185549550000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.075470820000000, 0.761020370000000, 0.685549550000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.075470820000000, 0.389921270000000, 0.314450450000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.139921270000000, 0.325470820000000, 0.814450450000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.674529180000000, 0.860078730000000, 0.185549550000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.610078730000000, 0.924529180000000, 0.685549550000000 ] mass: 79.904000 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 - symbol: Th # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.112270179714357, 0.126024453094264 ] # a* - [ 0.112270179714357, 0.000000000000000, 0.126024453094264 ] # b* - [ 0.112270179714357, 0.112270179714357, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.907084700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.907084700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.934967980000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.814450450000000, 0.000000000000000, 0.674529180000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.500000000000000, 0.814450450000000, 0.424529180000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.185549550000000, 0.325470820000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.685549550000000, 0.000000000000000, 0.075470820000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.314450450000000, 0.000000000000000, 0.075470820000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.000000000000000, 0.814450450000000, 0.325470820000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.185549550000000, 0.000000000000000, 0.674529180000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.185549550000000, 0.424529180000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.314450450000000, 0.500000000000000, 0.174529180000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.314450450000000, 0.924529180000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.685549550000000, 0.825470820000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 12 coordinates: [ 0.185549550000000, 0.500000000000000, 0.575470820000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 13 coordinates: [ 0.814450450000000, 0.500000000000000, 0.575470820000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.314450450000000, 0.825470820000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 15 coordinates: [ 0.685549550000000, 0.500000000000000, 0.174529180000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.685549550000000, 0.924529180000000 ] mass: 79.904000 reduced_to: 8 - symbol: Th # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 232.038060 reduced_to: 18 - symbol: Th # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 232.038060 reduced_to: 18supercell: lattice: - [ 8.907084700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.907084700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.869935959999999 ] # c points: - symbol: Br # 1 coordinates: [ 0.814450450000000, 0.000000000000000, 0.337264590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.814450450000000, 0.000000000000000, 0.837264590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.814450450000000, 0.212264590000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.814450450000000, 0.712264590000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 5 coordinates: [ 0.000000000000000, 0.185549550000000, 0.162735410000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.000000000000000, 0.185549550000000, 0.662735410000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 7 coordinates: [ 0.685549550000000, 0.000000000000000, 0.037735410000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.685549550000000, 0.000000000000000, 0.537735410000000 ] mass: 79.904000 reduced_to: 7 - 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symbol: Br # 18 coordinates: [ 0.314450450000000, 0.500000000000000, 0.587264590000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.314450450000000, 0.462264590000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 20 coordinates: [ 0.000000000000000, 0.314450450000000, 0.962264590000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 21 coordinates: [ 0.500000000000000, 0.685549550000000, 0.412735410000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.685549550000000, 0.912735410000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 23 coordinates: [ 0.185549550000000, 0.500000000000000, 0.287735410000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 24 coordinates: [ 0.185549550000000, 0.500000000000000, 0.787735410000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 25 coordinates: [ 0.814450450000000, 0.500000000000000, 0.287735410000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 26 coordinates: [ 0.814450450000000, 0.500000000000000, 0.787735410000000 ] mass: 79.904000 reduced_to: 9 - 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