# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d007c729-af56-4461-a780-6b5625f733fd/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 CaHCl / P4/nmm (129) / materials id 23859](https://mdr.nims.go.jp/datasets/836317b0-322f-4ee8-911d-28330357132e) ## 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: - [ 3.770233350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.770233350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.720731630000000 ] # 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, 0.651286230000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348713770000000 ] mass: 35.453000 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805578550000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194421450000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.265235572222605, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.265235572222605, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148793324157775 ] # c*unit_cell: lattice: - [ 3.770233350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.770233350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.720731630000000 ] # 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, 0.651286230000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348713770000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805578550000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.194421450000000 ] mass: 40.078000 reduced_to: 6supercell: lattice: - [ 11.310700049999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.310700049999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.441463260000001 ] # c points: - symbol: H # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: Ca # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.597210725000000 ] mass: 40.078000 reduced_to: 91born_effective_charge:- # 1 (H) - [ -0.913394240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.913394240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878895560000000 ]- # 2 (H) - [ -0.913394240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.913394240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.878895560000000 ]- # 3 (Cl) - [ -1.331030290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.331030280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.283280720000000 ]- # 4 (Cl) - [ -1.331030290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.331030280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.283280720000000 ]- # 5 (Ca) - [ 2.244424520000000, 0.000000000000000, 0.000000000000000 ] - 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