# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b13ec2b1-cc17-4d1b-831a-1d4ce9558bb4/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 PrTaO4 / P2_1/c (14) / materials id 17722](https://mdr.nims.go.jp/datasets/73704914-1f2f-422f-ba0b-4d1932efd406) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.592774660000000, 0.000000000000000, 0.007781160000000 ] # a - [ 0.000000000000000, 5.494076350000000, 0.000000000000000 ] # b - 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symbol: Ta # 83 coordinates: [ 0.166904835000000, 0.634296575000000, 0.196941380000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 84 coordinates: [ 0.666904835000000, 0.634296575000000, 0.196941380000000 ] mass: 180.947880 reduced_to: 81 - symbol: Ta # 85 coordinates: [ 0.333095165000000, 0.384296575000000, 0.303058620000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.833095165000000, 0.384296575000000, 0.303058620000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.333095165000000, 0.884296575000000, 0.303058620000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.833095165000000, 0.884296575000000, 0.303058620000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.333095165000000, 0.365703425000000, 0.803058620000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 90 coordinates: [ 0.833095165000000, 0.365703425000000, 0.803058620000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 91 coordinates: [ 0.333095165000000, 0.865703425000000, 0.803058620000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 92 coordinates: [ 0.833095165000000, 0.865703425000000, 0.803058620000000 ] mass: 180.947880 reduced_to: 89 - symbol: Ta # 93 coordinates: [ 0.166904835000000, 0.115703425000000, 0.696941380000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 94 coordinates: [ 0.666904835000000, 0.115703425000000, 0.696941380000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 95 coordinates: [ 0.166904835000000, 0.615703425000000, 0.696941380000000 ] mass: 180.947880 reduced_to: 93 - symbol: Ta # 96 coordinates: [ 0.666904835000000, 0.615703425000000, 0.696941380000000 ] mass: 180.947880 reduced_to: 93born_effective_charge:- # 1 (O) - [ -2.355254910000000, 0.876054540000000, -0.227454110000000 ] - [ 1.011372410000000, -3.229497980000000, 0.589384720000000 ] - [ -0.247574790000000, 0.535427220000000, -2.451491030000000 ]- # 2 (O) - [ -2.355254910000000, -0.876054540000000, -0.227454110000000 ] - [ -1.011372410000000, -3.229497980000000, -0.589384720000000 ] - [ -0.247574790000000, -0.535427220000000, -2.451491030000000 ]- # 3 (O) - 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