# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41eeae96-1c8a-4465-a509-62e74df190ef/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 SrHCl / P4/nmm (129) / materials id 23860](https://mdr.nims.go.jp/datasets/03c77797-0ae6-4cf7-8a6c-4fecc13b54d3) ## 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: - [ 4.051971329999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.051971329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.858509990000000 ] # 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: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649804540000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350195460000000 ] mass: 35.453000 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.796973160000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.203026840000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.246793453990209, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.246793453990209, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145804263820865 ] # c*unit_cell: lattice: - [ 4.051971330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.051971330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.858509990000000 ] # 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: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649804540000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350195460000000 ] mass: 35.453000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.796973160000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.203026840000000 ] mass: 87.620000 reduced_to: 6supercell: lattice: - [ 12.155913989999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.155913989999998, 0.000000000000000 ] # b - 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symbol: Cl # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.175097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.675097730000000 ] mass: 35.453000 reduced_to: 55 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.398486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.898486580000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.101513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.601513420000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.601513420000000 ] mass: 87.620000 reduced_to: 91born_effective_charge:- # 1 (H) - [ -0.937969580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937969580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894440360000000 ]- # 2 (H) - [ -0.937969580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.937969580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.894440360000000 ]- # 3 (Cl) - [ -1.311604680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.311604680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.308957720000000 ]- # 4 (Cl) - [ -1.311604680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.311604680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.308957720000000 ]- # 5 (Sr) - [ 2.249574260000000, 0.000000000000000, 0.000000000000000 ] - 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