# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd8c9cd9-b1e7-438f-91a3-af34efd0ca35/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 KBiO2 / C2/c (15) / materials id 30988](https://mdr.nims.go.jp/datasets/450a6704-9fba-475f-bce3-96848c134c84) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.127701038005498, -0.126234486651031, 0.088749433191745 ] # a* - [ 0.127701038005498, 0.126234486651031, 0.088749433191745 ] # b* - [ -0.000606617742093, 0.000000000000000, 0.202709781447712 ] # c*unit_cell: lattice: - [ 7.814537610000000, 0.000000000000000, 0.023385340000000 ] # a - [ 0.000000000000000, 7.921765490000000, 0.000000000000000 ] # b - [ -3.421323720000000, 0.000000000000000, 4.922922600000000 ] # c points: - symbol: O # 1 coordinates: [ 0.692138570000000, 0.067961100000000, 0.219545540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.807861430000000, 0.567961100000000, 0.280454460000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.692138570000000, 0.932038900000000, 0.719545540000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.807861430000000, 0.432038900000000, 0.780454460000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.192138570000000, 0.567961100000000, 0.219545540000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: K # 96 coordinates: [ 0.750000000000000, 0.684735700000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: Bi # 97 coordinates: [ 0.250000000000000, 0.447456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.750000000000000, 0.447456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.250000000000000, 0.947456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.750000000000000, 0.947456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.250000000000000, 0.447456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.750000000000000, 0.447456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.947456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.947456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.000000000000000, 0.302543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.500000000000000, 0.302543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.000000000000000, 0.802543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.500000000000000, 0.802543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.302543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.500000000000000, 0.302543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.802543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.500000000000000, 0.802543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 113 coordinates: [ 0.000000000000000, 0.197456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.500000000000000, 0.197456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.697456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 116 coordinates: [ 0.500000000000000, 0.697456205000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.197456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.500000000000000, 0.197456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 119 coordinates: [ 0.000000000000000, 0.697456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 120 coordinates: [ 0.500000000000000, 0.697456205000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 121 coordinates: [ 0.250000000000000, 0.052543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 122 coordinates: [ 0.750000000000000, 0.052543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 123 coordinates: [ 0.250000000000000, 0.552543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 124 coordinates: [ 0.750000000000000, 0.552543795000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 125 coordinates: [ 0.250000000000000, 0.052543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 126 coordinates: [ 0.750000000000000, 0.052543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 127 coordinates: [ 0.250000000000000, 0.552543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 128 coordinates: [ 0.750000000000000, 0.552543795000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.151578280000000, -1.115505650000000, 0.603879830000000 ] - [ -0.614687420000000, -1.668664010000000, 0.126143630000000 ] - 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