# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38ed50d4-0b7f-4a38-a43f-c8a123e19243/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 CsK2Sc(PO4)2 / P-3m1 (164) / materials id 8564](https://mdr.nims.go.jp/datasets/bac99911-b521-438e-ae57-73d65eb1f3e8) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.514321060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.757160530000000, 4.775542130000000, 0.000000000000000 ] # b - 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symbol: K # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.879411555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.879411555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.879411555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.879411555000000 ] mass: 39.098300 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.120588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.120588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.120588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.120588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.620588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.620588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.620588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.620588445000000 ] mass: 39.098300 reduced_to: 89 - symbol: Sc # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Sc # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.288179710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.218177500000000, -0.951915900000000 ] - [ 0.000000000000000, -0.734159060000000, -1.627003590000000 ]- # 2 (O) - [ -2.735678052500000, -0.835713558991784, 0.824383352946603 ] - [ -0.835713556396040, -1.770679157500000, 0.475957950000000 ] - [ 0.635800395391099, 0.367079530000000, -1.627003590000000 ]- # 3 (O) - [ -2.735678052500000, 0.835713558991784, -0.824383352946603 ] - [ 0.835713556396041, -1.770679157500000, 0.475957950000000 ] - [ -0.635800395391099, 0.367079530000000, -1.627003590000000 ]- # 4 (O) - [ -1.288179710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.218177500000001, -0.951915900000000 ] - [ 0.000000000000000, -0.734159060000000, -1.627003590000000 ]- # 5 (O) - [ -2.735678052500000, -0.835713558991784, 0.824383352946603 ] - [ -0.835713556396040, -1.770679157500000, 0.475957950000000 ] - [ 0.635800395391099, 0.367079530000000, -1.627003590000000 ]- # 6 (O) - [ -2.735678052500000, 0.835713558991784, -0.824383352946603 ] - [ 0.835713556396041, -1.770679157500000, 0.475957950000000 ] - [ -0.635800395391099, 0.367079530000000, -1.627003590000000 ]- # 7 (O) - [ -1.382051890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.382051890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.314557000000000 ]- # 8 (O) - [ -1.382051890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.382051890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.314557000000000 ]- # 9 (P) - [ 3.922259510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.922259510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.275755600000000 ]- # 10 (P) - [ 3.922259510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.922259510000001, 0.000000000000000 ] - 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