# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8306513b-4d1c-48e4-9532-50faf50ce287/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 BaTeO4 / Pbcn (60) / materials id 754967](https://mdr.nims.go.jp/datasets/84452b78-2990-40ea-a12e-0cbbd84ed6df) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.967249960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.646247080000000, 0.000000000000000 ] # b - 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symbol: O # 138 coordinates: [ 0.895316155000000, 0.338422580000000, 0.715332973333333 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.395316155000000, 0.661577420000000, 0.215332973333333 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.895316155000000, 0.661577420000000, 0.215332973333333 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.395316155000000, 0.661577420000000, 0.548666306666667 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.895316155000000, 0.661577420000000, 0.548666306666667 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.395316155000000, 0.661577420000000, 0.881999640000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.895316155000000, 0.661577420000000, 0.881999640000000 ] mass: 15.999400 reduced_to: 139born_effective_charge:- # 1 (Ba) - [ 2.996057700000000, 0.000000000000000, -0.325289940000000 ] - [ 0.000000000000000, 2.887707830000000, 0.000000000000000 ] - 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[ 3.470133560000000, 0.000000000000000, -0.095237650000000 ] - [ 0.000000000000000, 4.546156830000000, 0.000000000000000 ] - [ -0.138571690000000, 0.000000000000000, 5.487486690000000 ]- # 8 (Te) - [ 3.470133560000000, 0.000000000000000, -0.095237650000000 ] - [ 0.000000000000000, 4.546156830000000, 0.000000000000000 ] - [ -0.138571690000000, 0.000000000000000, 5.487486690000000 ]- # 9 (O) - [ -1.781637250000000, 0.326063580000000, -0.476737240000000 ] - [ 0.308590430000000, -2.021105480000000, 0.189333270000000 ] - [ -0.410367620000000, 0.036038620000000, -1.643039250000000 ]- # 10 (O) - [ -1.781637250000000, -0.326063580000000, -0.476737240000000 ] - [ -0.308590430000000, -2.021105480000000, -0.189333270000000 ] - [ -0.410367620000000, -0.036038620000000, -1.643039250000000 ]- # 11 (O) - [ -1.451458390000000, 0.325029310000000, 0.213027530000000 ] - [ 0.330741910000000, -1.695826850000000, 0.367408910000000 ] - [ 0.165061540000000, 0.596959150000000, -2.331101850000000 ]- # 12 (O) - 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