# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ee75e54-a8a2-401f-baa9-a238cf1e9fe2/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 CsSr2Ta3O10 / P4/mmm (123) / materials id 7181](https://mdr.nims.go.jp/datasets/2c1049a0-2374-47dc-bbd1-328c72ea997b) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.933556659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933556659999999, 0.000000000000000 ] # b - 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symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.855477480000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.855477480000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Sr # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.144522520000000 ] mass: 87.620000 reduced_to: 100 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - 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symbol: Ta # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 180.947880 reduced_to: 118 - symbol: Ta # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 180.947880 reduced_to: 118 - symbol: Ta # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 180.947880 reduced_to: 118 - symbol: Ta # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280565810000000 ] mass: 180.947880 reduced_to: 127 - symbol: Ta # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.280565810000000 ] mass: 180.947880 reduced_to: 127 - symbol: Ta # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.280565810000000 ] mass: 180.947880 reduced_to: 127 - symbol: Ta # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.280565810000000 ] mass: 180.947880 reduced_to: 127 - symbol: Ta # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.280565810000000 ] mass: 180.947880 reduced_to: 127 - 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