# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aacc059a-bc55-411e-afea-7ccf11bba8cc/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 SrHBr / P4/nmm (129) / materials id 24423](https://mdr.nims.go.jp/datasets/92af8031-1d92-4c43-a218-d146e9d61701) ## 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: - [ 4.176582950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.176582950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.133466890000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.652313580000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.347686420000000 ] mass: 79.904000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.812023090000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187976910000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.239430178203452, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.239430178203452, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140184291231777 ] # c*unit_cell: lattice: - [ 4.176582950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.176582950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.133466890000000 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.652313580000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.347686420000000 ] mass: 79.904000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.812023090000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.187976910000000 ] mass: 87.620000 reduced_to: 6supercell: lattice: - [ 12.529748850000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.529748850000001, 0.000000000000000 ] # b - 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symbol: Br # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.673843210000000 ] mass: 79.904000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.406011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.906011545000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.093988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.593988455000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.593988455000000 ] mass: 87.620000 reduced_to: 91born_effective_charge:- # 1 (H) - [ -0.984357300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.984357300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.962325100000000 ]- # 2 (H) - [ -0.984357300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.984357300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.962325100000000 ]- # 3 (Br) - [ -1.309218730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.309218730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.302798670000000 ]- # 4 (Br) - [ -1.309218730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.309218730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.302798670000000 ]- # 5 (Sr) - [ 2.293576030000000, 0.000000000000000, 0.000000000000000 ] - 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