# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d154dd5-590b-4633-9711-93cb7afd0ffb/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 FeSbS / P2_1/c (14) / materials id 27904](https://mdr.nims.go.jp/datasets/f50d07d6-1a60-4826-b58c-9e7732f2a1fd) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.966883850000000, 0.000000000000000, -0.012749090000000 ] # a - [ 0.000000000000000, 5.836011029999999, 0.000000000000000 ] # b - 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symbol: Sb # 131 coordinates: [ 0.323666050000000, 0.955462030000000, 0.934347260000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 132 coordinates: [ 0.823666050000000, 0.955462030000000, 0.934347260000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 133 coordinates: [ 0.176333950000000, 0.044537970000000, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 134 coordinates: [ 0.676333950000000, 0.044537970000000, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 135 coordinates: [ 0.176333950000000, 0.377871303333333, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 136 coordinates: [ 0.676333950000000, 0.377871303333333, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 137 coordinates: [ 0.176333950000000, 0.711204636666667, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 138 coordinates: [ 0.676333950000000, 0.711204636666667, 0.065652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 139 coordinates: [ 0.176333950000000, 0.044537970000000, 0.565652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 140 coordinates: [ 0.676333950000000, 0.044537970000000, 0.565652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 141 coordinates: [ 0.176333950000000, 0.377871303333333, 0.565652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 142 coordinates: [ 0.676333950000000, 0.377871303333333, 0.565652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 143 coordinates: [ 0.176333950000000, 0.711204636666667, 0.565652740000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 144 coordinates: [ 0.676333950000000, 0.711204636666667, 0.565652740000000 ] mass: 121.760000 reduced_to: 133born_effective_charge:- # 1 (S) - [ 2.869018940000000, 0.123015230000000, -0.255827980000000 ] - [ 0.129688650000000, 2.762316070000000, -0.384393890000000 ] - [ 0.192611010000000, -0.301628180000000, 2.578107910000000 ]- # 2 (S) - [ 2.869018940000000, 0.123015230000000, -0.255827980000000 ] - [ 0.129688650000000, 2.762316070000000, -0.384393890000000 ] - [ 0.192611010000000, -0.301628180000000, 2.578107910000000 ]- # 3 (S) - [ 2.869018940000000, -0.123015230000000, -0.255827980000000 ] - [ -0.129688650000000, 2.762316070000000, 0.384393890000000 ] - [ 0.192611010000000, 0.301628180000000, 2.578107910000000 ]- # 4 (S) - [ 2.869018940000000, -0.123015230000000, -0.255827980000000 ] - [ -0.129688650000000, 2.762316070000000, 0.384393890000000 ] - [ 0.192611010000000, 0.301628180000000, 2.578107910000000 ]- # 5 (Fe) - [ -6.595973640000000, 0.431033170000000, 0.092587970000000 ] - [ 0.420306530000000, -6.499253690000000, -0.611836810000000 ] - [ 0.031727790000000, -0.198727960000000, -6.524355270000000 ]- # 6 (Fe) - [ -6.595973640000000, -0.431033170000000, 0.092587970000000 ] - [ -0.420306530000000, -6.499253690000000, 0.611836810000000 ] - [ 0.031727790000000, 0.198727960000000, -6.524355270000000 ]- # 7 (Fe) - [ -6.595973640000000, 0.431033170000000, 0.092587970000000 ] - [ 0.420306530000000, -6.499253690000000, -0.611836810000000 ] - [ 0.031727790000000, -0.198727960000000, -6.524355270000000 ]- # 8 (Fe) - [ -6.595973640000000, -0.431033170000000, 0.092587970000000 ] - [ -0.420306530000000, -6.499253690000000, 0.611836810000000 ] - [ 0.031727790000000, 0.198727960000000, -6.524355270000000 ]- # 9 (Sb) - [ 3.726954690000000, 0.307687360000000, 0.163240000000000 ] - [ -0.043477800000000, 3.736937630000000, 0.095953780000000 ] - [ -0.224338800000000, -0.218588220000000, 3.946247350000000 ]- # 10 (Sb) - [ 3.726954690000000, 0.307687360000000, 0.163240000000000 ] - [ -0.043477800000000, 3.736937630000000, 0.095953780000000 ] - [ -0.224338800000000, -0.218588220000000, 3.946247350000000 ]- # 11 (Sb) - [ 3.726954690000000, -0.307687360000000, 0.163240000000000 ] - [ 0.043477800000000, 3.736937630000000, -0.095953780000000 ] - [ -0.224338800000000, 0.218588220000000, 3.946247350000000 ]- # 12 (Sb) - [ 3.726954690000000, -0.307687360000000, 0.163240000000000 ] - [ 0.043477800000000, 3.736937630000000, -0.095953780000000 ] - 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