# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8901db59-75c5-4ad7-90f4-cede6e9514cf/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 BeTe / F-43m (216) / materials id 252](https://mdr.nims.go.jp/datasets/afd0e02e-60df-4770-adcf-537f4ebb6c94) ## 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: "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, 2.806455600000000, 2.806455600000000 ] # a - [ 2.806455600000000, 0.000000000000000, 2.806455600000000 ] # b - [ 2.806455600000000, 2.806455600000000, 0.000000000000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: Te # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.178160666429214, 0.178160666429214, 0.178160666429214 ] # a* - [ 0.178160666429214, -0.178160666429214, 0.178160666429214 ] # b* - [ 0.178160666429214, 0.178160666429214, -0.178160666429214 ] # c*unit_cell: lattice: - [ 5.612911200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.612911200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.612911200000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5supercell: lattice: - [ 11.225822400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.225822400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.225822400000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - 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