# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d9820b9-c196-4879-b4f1-e9faed3f88b3/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 La2Th8O19 / P-4m2 (115) / materials id 675564](https://mdr.nims.go.jp/datasets/0a617973-bc42-4ac6-92eb-301bdb724e99) ## 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-4m2" number: 115 Hall_symbol: "P -4 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.937706970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.937706970000000, 0.000000000000000 ] # b - 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symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400991150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.400991150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400991150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.400991150000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.599008850000000 ] mass: 15.999400 reduced_to: 109 - 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