# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/087f3c67-5016-4d28-91b4-8e0cec1208d0/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 BaHCl / P4/nmm (129) / materials id 23861](https://mdr.nims.go.jp/datasets/221b13a0-f20f-4100-9345-a737e4a328a5) ## 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: - [ 4.350612650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.350612650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.117332760000000 ] # 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, 0.656072290000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.343927710000000 ] mass: 35.453000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791320920000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208679080000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.229852685230435, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.229852685230435, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140502072014966 ] # c*unit_cell: lattice: - [ 4.350612650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.350612650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.117332760000000 ] # 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, 0.656072290000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.343927710000000 ] mass: 35.453000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791320920000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208679080000000 ] mass: 137.327000 reduced_to: 6supercell: lattice: - [ 13.051837950000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.051837950000001, 0.000000000000000 ] # b - 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