# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8140c087-e254-49fa-bd85-aefbb2bfc79d/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 SrIF / P4/nmm (129) / materials id 23046](https://mdr.nims.go.jp/datasets/3dc90f15-41bd-4897-b9b8-3c12b0901b6b) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.212600690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.212600690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.835826930000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151159600000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848840400000000 ] mass: 87.620000 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.667389520000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.332610480000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.237383049946754, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237383049946754, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.113175598381713 ] # c*unit_cell: lattice: - [ 4.212600690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.212600690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.835826930000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151159600000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848840400000000 ] mass: 87.620000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.667389520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.332610480000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 12.637802070000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.637802070000001, 0.000000000000000 ] # b - 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symbol: Sr # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.424420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.924420200000000 ] mass: 87.620000 reduced_to: 55 - 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symbol: I # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.666305240000000 ] mass: 126.904470 reduced_to: 91born_effective_charge:- # 1 (F) - [ -1.355415840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.355415840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.745734280000000 ]- # 2 (F) - [ -1.355415840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.355415840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.745734280000000 ]- # 3 (Sr) - [ 2.643465340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.643465340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537201440000000 ]- # 4 (Sr) - [ 2.643465340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.643465340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537201440000000 ]- # 5 (I) - [ -1.288049490000000, 0.000000000000000, 0.000000000000000 ] - 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