# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a374bcb8-5529-469f-95df-07bd519b0c04/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 Zn2P2O7 / Pbcm (57) / materials id 559319](https://mdr.nims.go.jp/datasets/bbd6de61-f3d5-4474-959c-1e2ee328fd09) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.974890270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.341464660000000, 0.000000000000000 ] # b - 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symbol: Zn # 7 coordinates: [ 0.179707050000000, 0.756784570000000, 0.343308730000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.409690410000000, 0.953833150000000, 0.913806000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.409690410000000, 0.953833150000000, 0.586194000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.590309590000000, 0.046166850000000, 0.086194000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.179707050000000, 0.743215430000000, 0.843308730000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.820292950000000, 0.243215430000000, 0.656691270000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.590309590000000, 0.453833150000000, 0.913806000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.179707050000000, 0.743215430000000, 0.656691270000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.820292950000000, 0.243215430000000, 0.843308730000000 ] mass: 65.380000 reduced_to: 15 - 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symbol: O # 61 coordinates: [ 0.100740470000000, 0.859268280000000, 0.926298480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.060110430000000, 0.292538630000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.302243860000000, 0.435431320000000, 0.502981010000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.697756140000000, 0.564568680000000, 0.002981010000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.082176850000000, 0.862311410000000, 0.080842140000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.899259530000000, 0.359268280000000, 0.926298480000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.759659980000000, 0.533898300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.302243860000000, 0.435431320000000, 0.997018990000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.899259530000000, 0.140731720000000, 0.073701520000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.082176850000000, 0.637688590000000, 0.919157860000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.082176850000000, 0.637688590000000, 0.580842140000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.707725080000000, 0.346426790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.060110430000000, 0.207461370000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.486574050000000, 0.332001530000000, 0.671361690000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.292274920000000, 0.846426790000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.765519180000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.513425950000000, 0.832001530000000, 0.671361690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.378544750000000, 0.048641510000000, 0.827840580000000 ] mass: 15.999400 reduced_to: 78 - 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