# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebda3897-3556-482c-a8db-60cbee54b87e/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 KTa(BO3)2 / Pmn2_1 (31) / materials id 555150](https://mdr.nims.go.jp/datasets/188884b0-b788-4b11-ad93-386533fa2dd6) ## 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: "Pmn2_1" number: 31 Hall_symbol: "P 2ac -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.478640210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.910220990000000, 0.000000000000000 ] # b - 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symbol: O # 108 coordinates: [ 0.750000000000000, 0.817827360000000, 0.114055110000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.090850025000000, 0.122923866666667, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.590850025000000, 0.122923866666667, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.090850025000000, 0.456257200000000, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.590850025000000, 0.456257200000000, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.090850025000000, 0.789590533333333, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.590850025000000, 0.789590533333333, 0.412787390000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.182172640000000, 0.614055110000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.182172640000000, 0.614055110000000 ] mass: 15.999400 reduced_to: 115 - 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