# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad84f10e-8383-4a53-9041-ec9882e37c85/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 Hf(TlTe)4 / R-3 (148) / materials id 984696](https://mdr.nims.go.jp/datasets/bebdaa4c-ed08-4e4b-af71-0fc6e061d6ed) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Tl # 9 coordinates: [ 0.009437050000000, 0.874853980000001, 0.332371120000000 ] mass: 204.383300 - symbol: Tl # 10 coordinates: [ 0.469801050000000, 0.636646630000001, 0.126649700000000 ] mass: 204.383300 - symbol: Tl # 11 coordinates: [ 0.636646630000000, 0.126649700000001, 0.469801050000000 ] mass: 204.383300 - symbol: Tl # 12 coordinates: [ 0.126649700000000, 0.469801050000001, 0.636646630000000 ] mass: 204.383300 - symbol: Tl # 13 coordinates: [ 0.530198950000000, 0.363353370000002, 0.873350300000000 ] mass: 204.383300 - symbol: Tl # 14 coordinates: [ 0.363353370000000, 0.873350300000002, 0.530198950000000 ] mass: 204.383300 - symbol: Tl # 15 coordinates: [ 0.873350300000000, 0.530198950000002, 0.363353370000000 ] mass: 204.383300 - symbol: Te # 16 coordinates: [ 0.803425940000000, 0.697772600000002, 0.036776360000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.697772610000000, 0.036776350000002, 0.803425940000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.036776360000000, 0.803425930000001, 0.697772610000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.196574060000000, 0.302227400000001, 0.963223640000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.302227390000000, 0.963223650000001, 0.196574060000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.963223640000000, 0.196574070000001, 0.302227390000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.762440650000000, 0.445434750000002, 0.660854330000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.445434740000000, 0.660854340000002, 0.762440650000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.660854330000000, 0.762440660000002, 0.445434740000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.237559350000000, 0.554565250000001, 0.339145670000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.554565260000000, 0.339145660000001, 0.237559350000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.339145670000000, 0.237559340000001, 0.554565260000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.069677493383278, 0.040228318922512, 0.070979322660748 ] # a* - [ -0.069677492934797, 0.040228319875535, 0.070979322660749 ] # b* - [ -0.000000000448481, -0.080456638798048, 0.070979322660748 ] # c*unit_cell: lattice: - [ 14.351836649999999, -0.000000080000000, 0.000000000000000 ] # a - [ -7.175918240000000, 12.429055180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.088610070000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.751600430000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248399570000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084933760000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581732910000000 ] mass: 178.490000 reduced_to: 2 - 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