# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06de2e9b-8cae-4d77-b30d-7eed1b202c33/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 BaTe / Fm-3m (225) / materials id 1000](https://mdr.nims.go.jp/datasets/5b7579a5-03c3-4a67-ae0e-c9797397d076) ## 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: "Fm-3m" number: 225 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, 3.484836385000000, 3.484836385000000 ] # a - [ 3.484836385000000, 0.000000000000000, 3.484836385000000 ] # b - [ 3.484836385000000, 3.484836385000000, 0.000000000000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ -0.143478759046531, 0.143478759046531, 0.143478759046531 ] # a* - [ 0.143478759046531, -0.143478759046531, 0.143478759046531 ] # b* - [ 0.143478759046531, 0.143478759046531, -0.143478759046531 ] # c*unit_cell: lattice: - [ 6.969672770000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.969672770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.969672770000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 13.939345540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.939345540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.939345540000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Ba # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - 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