# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/769f0173-2409-48a9-91de-1e0aa3048b19/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 SnF2 / P2_12_12_1 (19) / materials id 7456](https://mdr.nims.go.jp/datasets/ec34c4d0-4866-4c54-9556-c4ef0111056d) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.812618859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.227036230000000, 0.000000000000000 ] # b - 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symbol: Sn # 12 coordinates: [ 0.222580130000000, 0.989246220000000, 0.122395030000000 ] mass: 118.710000 reduced_to: 12supercell: lattice: - [ 14.437856579999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.454072460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.362854580000000 ] # c points: - symbol: F # 1 coordinates: [ 0.029123666666667, 0.387927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.362457000000000, 0.387927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.695790333333333, 0.387927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.029123666666667, 0.887927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.362457000000000, 0.887927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.695790333333333, 0.887927330000000, 0.402143460000000 ] mass: 18.998403 reduced_to: 1 - 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symbol: Sn # 97 coordinates: [ 0.092473290000000, 0.005376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.425806623333333, 0.005376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.759139956666667, 0.005376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.092473290000000, 0.505376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.425806623333333, 0.505376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.759139956666667, 0.505376890000000, 0.311197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.092473290000000, 0.005376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 104 coordinates: [ 0.425806623333333, 0.005376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 105 coordinates: [ 0.759139956666667, 0.005376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 106 coordinates: [ 0.092473290000000, 0.505376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 107 coordinates: [ 0.425806623333333, 0.505376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.759139956666667, 0.505376890000000, 0.811197515000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.259139956666667, 0.244623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.592473290000000, 0.244623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 111 coordinates: [ 0.925806623333333, 0.244623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 112 coordinates: [ 0.259139956666667, 0.744623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 113 coordinates: [ 0.592473290000000, 0.744623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 114 coordinates: [ 0.925806623333333, 0.744623110000000, 0.188802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 115 coordinates: [ 0.259139956666667, 0.244623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 116 coordinates: [ 0.592473290000000, 0.244623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 117 coordinates: [ 0.925806623333333, 0.244623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 118 coordinates: [ 0.259139956666667, 0.744623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 119 coordinates: [ 0.592473290000000, 0.744623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 120 coordinates: [ 0.925806623333333, 0.744623110000000, 0.688802485000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 121 coordinates: [ 0.240860043333333, 0.255376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 122 coordinates: [ 0.574193376666667, 0.255376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 123 coordinates: [ 0.907526710000000, 0.255376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 124 coordinates: [ 0.240860043333333, 0.755376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 125 coordinates: [ 0.574193376666667, 0.755376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 126 coordinates: [ 0.907526710000000, 0.755376890000000, 0.438802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 127 coordinates: [ 0.240860043333333, 0.255376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 128 coordinates: [ 0.574193376666667, 0.255376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 129 coordinates: [ 0.907526710000000, 0.255376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 130 coordinates: [ 0.240860043333333, 0.755376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 131 coordinates: [ 0.574193376666667, 0.755376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 132 coordinates: [ 0.907526710000000, 0.755376890000000, 0.938802485000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 133 coordinates: [ 0.074193376666667, 0.494623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 134 coordinates: [ 0.407526710000000, 0.494623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 135 coordinates: [ 0.740860043333333, 0.494623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 136 coordinates: [ 0.074193376666667, 0.994623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 137 coordinates: [ 0.407526710000000, 0.994623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 138 coordinates: [ 0.740860043333333, 0.994623110000000, 0.061197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 139 coordinates: [ 0.074193376666667, 0.494623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 140 coordinates: [ 0.407526710000000, 0.494623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 141 coordinates: [ 0.740860043333333, 0.494623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 142 coordinates: [ 0.074193376666667, 0.994623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 143 coordinates: [ 0.407526710000000, 0.994623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133 - symbol: Sn # 144 coordinates: [ 0.740860043333333, 0.994623110000000, 0.561197515000000 ] mass: 118.710000 reduced_to: 133born_effective_charge:- # 1 (F) - [ -1.597571830000000, -0.746384510000000, 0.446168310000000 ] - [ -0.999076590000000, -1.499388100000000, 0.585659990000000 ] - [ 0.667597470000000, 0.632885830000000, -1.638594940000000 ]- # 2 (F) - [ -1.597571830000000, 0.746384510000000, -0.446168310000000 ] - 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