# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7b36bd8-443e-4606-bf54-48dbbb886068/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 YTa3O9 / P2_1/m (11) / materials id 752515](https://mdr.nims.go.jp/datasets/6def289b-cb6b-4f1d-8152-dd81ba4c1538) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.239616920000000, 0.000000000000000, 0.006334450000000 ] # a - [ 0.000000000000000, 7.440979050000000, 0.000000000000000 ] # b - 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symbol: O # 89 coordinates: [ 0.121263820000000, 0.271845345000000, 0.033042360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.621263820000000, 0.271845345000000, 0.033042360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.121263820000000, 0.771845345000000, 0.033042360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.621263820000000, 0.771845345000000, 0.033042360000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.177264055000000, 0.467042030000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.677264055000000, 0.467042030000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.177264055000000, 0.967042030000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.677264055000000, 0.967042030000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.177264055000000, 0.282957970000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.677264055000000, 0.282957970000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.177264055000000, 0.782957970000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.677264055000000, 0.782957970000000, 0.716406620000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.199441060000000, 0.125000000000000, 0.522347180000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.699441060000000, 0.125000000000000, 0.522347180000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.199441060000000, 0.625000000000000, 0.522347180000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.699441060000000, 0.625000000000000, 0.522347180000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (Y) - [ 4.901332110000000, 0.000000000000000, 0.511924610000000 ] - [ 0.000000000000000, 3.855132500000000, 0.000000000000000 ] - 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