# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98e8dbad-903b-442e-9ae8-e5d2d3308816/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 SnHgF6 / R-3 (148) / materials id 36508](https://mdr.nims.go.jp/datasets/f34d6777-50f9-42d6-98c7-09d5d4b56829) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.187594158680009, 0.108307554614662, 0.066156472537308 ] # a* - [ -0.187594172496156, 0.108307529826869, 0.066156472537308 ] # b* - [ 0.000000013816147, -0.216615084441530, 0.066156472537308 ] # c*unit_cell: lattice: - [ 5.330656190000000, 0.000000340000000, 0.000000000000000 ] # a - [ -2.665328400000000, 4.616483500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.115678960000000 ] # c points: - symbol: F # 1 coordinates: [ 0.664641010000000, 0.636238460000000, 0.256858120000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.363761540000000, 0.028402550000000, 0.256858120000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.971597450000000, 0.335358990000000, 0.256858120000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.695069220000000, 0.997974340000000, 0.076475210000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.302905120000000, 0.304930780000000, 0.076475210000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Hg # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 200.590000 reduced_to: 73 - symbol: Sn # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 118.710000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.164748080000000, 0.359758330000000, -0.486283660000000 ] - [ 0.230749590000000, -0.941425680000000, 0.319662170000000 ] - [ -0.457549020000000, 0.346042670000000, -1.139474190000000 ]- # 2 (F) - [ -0.741558850179677, 0.013578825228973, -0.033693730248863 ] - [ -0.115429914243442, -1.364614909820322, -0.580965089493757 ] - [ -0.070907232716693, -0.569270408306542, -1.139474190000000 ]- # 3 (F) - [ -1.252953710262613, -0.179824044587946, 0.519977390248863 ] - [ -0.308832787184029, -0.853220049737387, 0.261302919493757 ] - [ 0.528456252716693, 0.223227738306542, -1.139474190000000 ]- # 4 (F) - [ -1.252953710262613, -0.179824044587946, 0.519977390248863 ] - [ -0.308832787184029, -0.853220049737387, 0.261302919493757 ] - [ 0.528456252716693, 0.223227738306542, -1.139474190000000 ]- # 5 (F) - [ -0.741558850179677, 0.013578825228973, -0.033693730248863 ] - [ -0.115429914243442, -1.364614909820322, -0.580965089493757 ] - [ -0.070907232716693, -0.569270408306542, -1.139474190000000 ]- # 6 (F) - 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