# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b8ec0a0-0ce8-40da-b3df-467bc0f5deed/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 Er2TeO2 / P-3m1 (164) / materials id 754834](https://mdr.nims.go.jp/datasets/497e33fa-336f-4d42-b594-98d78c3babcd) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.818682500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.909341250000000, 3.307076050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.078111930000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194428960000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805571040000000 ] mass: 167.259000 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.880163170000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.119836830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.261870422586848, 0.151190959155596, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.302381918311192, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141280614080371 ] # c*unit_cell: lattice: - [ 3.818682500000000, -0.000000000000000, 0.000000000000000 ] # a - [ -1.909341250000000, 3.307076050000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 7.078111930000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.194428960000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805571040000000 ] mass: 167.259000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.880163170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.119836830000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 11.456047500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.728023750000000, 9.921228150000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.156223860000001 ] # c points: - symbol: Er # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.097214480000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.097214480000000 ] mass: 167.259000 reduced_to: 1 - 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