# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10f28f4d-cdd1-4832-9c3f-68c4082b3e7b/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 Sn3F8 / P2_1/c (14) / materials id 1443](https://mdr.nims.go.jp/datasets/98f34977-7c3b-4c77-8e5a-70d5ae6b68e9) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.260014979999999, 0.000000000000000, 0.010997700000000 ] # a - [ 0.000000000000000, 5.349241270000000, 0.000000000000000 ] # b - 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symbol: Sn # 113 coordinates: [ 0.453980430000000, 0.726384630000000, 0.834276980000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 114 coordinates: [ 0.787313763333333, 0.726384630000000, 0.834276980000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 115 coordinates: [ 0.212686236666667, 0.476384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 116 coordinates: [ 0.546019570000000, 0.476384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 117 coordinates: [ 0.879352903333333, 0.476384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 118 coordinates: [ 0.212686236666667, 0.976384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 119 coordinates: [ 0.546019570000000, 0.976384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 120 coordinates: [ 0.879352903333333, 0.976384630000000, 0.665723020000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 122 coordinates: [ 0.333333333333333, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 123 coordinates: [ 0.666666666666667, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 124 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 125 coordinates: [ 0.333333333333333, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 126 coordinates: [ 0.666666666666667, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127 - symbol: Sn # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127 - symbol: Sn # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127 - symbol: Sn # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127 - symbol: Sn # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127 - symbol: Sn # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 127born_effective_charge:- # 1 (F) - [ -1.286823250000000, 0.654289420000000, 0.561171080000000 ] - [ 0.962082810000000, -1.637626940000000, -0.818719210000000 ] - [ 0.697404410000000, -0.661282100000000, -1.136845240000000 ]- # 2 (F) - [ -1.286823250000000, -0.654289420000000, 0.561171080000000 ] - [ -0.962082810000000, -1.637626940000000, 0.818719210000000 ] - [ 0.697404410000000, 0.661282100000000, -1.136845240000000 ]- # 3 (F) - [ -1.286823250000000, 0.654289420000000, 0.561171080000000 ] - [ 0.962082810000000, -1.637626940000000, -0.818719210000000 ] - [ 0.697404410000000, -0.661282100000000, -1.136845240000000 ]- # 4 (F) - [ -1.286823250000000, -0.654289420000000, 0.561171080000000 ] - [ -0.962082810000000, -1.637626940000000, 0.818719210000000 ] - [ 0.697404410000000, 0.661282100000000, -1.136845240000000 ]- # 5 (F) - [ -1.175973230000000, 0.450604590000000, -0.130900830000000 ] - [ 0.579245650000000, -1.267731150000000, 0.217729540000000 ] - [ -0.278880030000000, 0.256719260000000, -1.179688220000000 ]- # 6 (F) - [ -1.175973230000000, -0.450604590000000, -0.130900830000000 ] - [ -0.579245650000000, -1.267731150000000, -0.217729540000000 ] - [ -0.278880030000000, -0.256719260000000, -1.179688220000000 ]- # 7 (F) - [ -0.918868740000000, -0.012309520000000, -0.192566830000000 ] - [ -0.037517080000000, -0.857473000000000, -0.141129700000000 ] - [ 0.030346690000000, -0.025233210000000, -1.996165980000000 ]- # 8 (F) - [ -0.918868740000000, 0.012309520000000, -0.192566830000000 ] - [ 0.037517080000000, -0.857473000000000, 0.141129700000000 ] - [ 0.030346690000000, 0.025233210000000, -1.996165980000000 ]- # 9 (F) - [ -0.918868740000000, -0.012309520000000, -0.192566830000000 ] - [ -0.037517080000000, -0.857473000000000, -0.141129700000000 ] - [ 0.030346690000000, -0.025233210000000, -1.996165980000000 ]- # 10 (F) - [ -0.918868740000000, 0.012309520000000, -0.192566830000000 ] - [ 0.037517080000000, -0.857473000000000, 0.141129700000000 ] - [ 0.030346690000000, 0.025233210000000, -1.996165980000000 ]- # 11 (F) - [ -1.299539320000000, -0.594657850000000, -0.437202740000000 ] - [ -0.570562500000000, -1.250410240000000, -0.391640400000000 ] - [ -0.590407030000000, -0.476417650000000, -1.238900090000000 ]- # 12 (F) - [ -1.299539320000000, 0.594657850000000, -0.437202740000000 ] - [ 0.570562500000000, -1.250410240000000, 0.391640400000000 ] - [ -0.590407030000000, 0.476417650000000, -1.238900090000000 ]- # 13 (F) - [ -1.299539320000000, -0.594657850000000, -0.437202740000000 ] - [ -0.570562500000000, -1.250410240000000, -0.391640400000000 ] - [ -0.590407030000000, -0.476417650000000, -1.238900090000000 ]- # 14 (F) - [ -1.299539320000000, 0.594657850000000, -0.437202740000000 ] - [ 0.570562500000000, -1.250410240000000, 0.391640400000000 ] - [ -0.590407030000000, 0.476417650000000, -1.238900090000000 ]- # 15 (F) - [ -1.175973230000000, -0.450604590000000, -0.130900830000000 ] - [ -0.579245650000000, -1.267731150000000, -0.217729540000000 ] - [ -0.278880030000000, -0.256719260000000, -1.179688220000000 ]- # 16 (F) - [ -1.175973230000000, 0.450604590000000, -0.130900830000000 ] - [ 0.579245650000000, -1.267731150000000, 0.217729540000000 ] - [ -0.278880030000000, 0.256719260000000, -1.179688220000000 ]- # 17 (Sn) - [ 2.732163940000000, -0.053598690000000, 0.137401870000000 ] - [ 0.047785520000000, 2.967369640000000, -0.004109200000000 ] - [ 0.141048240000000, 0.240949890000000, 3.449317980000000 ]- # 18 (Sn) - [ 2.732163940000000, 0.053598690000000, 0.137401870000000 ] - [ -0.047785520000000, 2.967369640000000, 0.004109200000000 ] - [ 0.141048240000000, -0.240949890000000, 3.449317980000000 ]- # 19 (Sn) - [ 2.732163940000000, -0.053598690000000, 0.137401870000000 ] - [ 0.047785520000000, 2.967369640000000, -0.004109200000000 ] - [ 0.141048240000000, 0.240949890000000, 3.449317980000000 ]- # 20 (Sn) - [ 2.732163940000000, 0.053598690000000, 0.137401870000000 ] - [ -0.047785520000000, 2.967369640000000, 0.004109200000000 ] - [ 0.141048240000000, -0.240949890000000, 3.449317980000000 ]- # 21 (Sn) - [ 3.898081210000000, 0.274390100000000, 0.124194920000000 ] - [ -0.243560530000000, 4.091743400000000, 0.039695480000000 ] - [ 0.000975460000000, 0.393094430000000, 4.204563110000000 ]- # 22 (Sn) - [ 3.898081210000001, -0.274390100000000, 0.124194920000000 ] - [ 0.243560530000000, 4.091743400000000, -0.039695480000000 ] - [ 0.000975460000000, -0.393094430000000, 4.204563110000000 ]dielectric_constant: - [ 2.944769530000000, 0.000000000000000, 0.087544040000000 ] - [ 0.000000000000000, 3.069721810000000, 0.000000000000000 ] - 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