# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/971d2f79-f79a-40e5-8068-6cae6372f6ff/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 Hg3Cl4O / P2_13 (198) / materials id 23333](https://mdr.nims.go.jp/datasets/4074d479-b78c-4eb1-8d37-497e077630be) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.218384990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.218384990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.218384990000001 ] # c points: - symbol: O # 1 coordinates: [ 0.825308950000000, 0.825308950000000, 0.825308950000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.174691050000000, 0.325308950000000, 0.674691050000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.325308950000000, 0.674691050000000, 0.174691050000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.674691050000000, 0.174691050000000, 0.325308950000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.191858600000000, 0.977266280000000, 0.832560920000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.691858600000000, 0.522733720000000, 0.167439080000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.808141400000000, 0.477266280000000, 0.667439080000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.522733720000000, 0.167439080000000, 0.691858600000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.667439080000000, 0.808141400000000, 0.477266280000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.167439080000000, 0.691858600000000, 0.522733720000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.977266280000000, 0.832560920000000, 0.191858600000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.832560920000000, 0.191858600000000, 0.977266280000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.571122240000000, 0.928877760000000, 0.071122240000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.428877760000000, 0.428877760000000, 0.428877760000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.071122240000000, 0.571122240000000, 0.928877760000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.928877760000000, 0.071122240000000, 0.571122240000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.308141400000000, 0.022733720000000, 0.332560920000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.332560920000000, 0.308141400000000, 0.022733720000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.022733720000000, 0.332560920000000, 0.308141400000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.477266280000000, 0.667439080000000, 0.808141400000000 ] mass: 35.453000 - symbol: Hg # 21 coordinates: [ 0.269511210000000, 0.821258710000000, 0.013564220000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.769511210000000, 0.678741290000000, 0.986435780000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.730488790000000, 0.321258710000000, 0.486435780000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.678741290000000, 0.986435780000000, 0.769511210000000 ] mass: 200.590000 - symbol: Hg # 25 coordinates: [ 0.486435780000000, 0.730488790000000, 0.321258710000000 ] mass: 200.590000 - symbol: Hg # 26 coordinates: [ 0.986435780000000, 0.769511210000000, 0.678741290000000 ] mass: 200.590000 - symbol: Hg # 27 coordinates: [ 0.821258710000000, 0.013564220000000, 0.269511210000000 ] mass: 200.590000 - symbol: Hg # 28 coordinates: [ 0.013564220000000, 0.269511210000000, 0.821258710000000 ] mass: 200.590000 - symbol: Hg # 29 coordinates: [ 0.321258710000000, 0.486435780000000, 0.730488790000000 ] mass: 200.590000 - symbol: Hg # 30 coordinates: [ 0.178741290000000, 0.513564220000000, 0.230488790000000 ] mass: 200.590000 - symbol: Hg # 31 coordinates: [ 0.513564220000000, 0.230488790000000, 0.178741290000000 ] mass: 200.590000 - symbol: Hg # 32 coordinates: [ 0.230488790000000, 0.178741290000000, 0.513564220000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.108478871416717, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.108478871416717, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108478871416717 ] # c*unit_cell: lattice: - [ 9.218384990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.218384990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.218384990000001 ] # c points: - symbol: O # 1 coordinates: [ 0.825308950000000, 0.825308950000000, 0.825308950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.174691050000000, 0.325308950000000, 0.674691050000000 ] mass: 15.999400 reduced_to: 2 - 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symbol: Cl # 12 coordinates: [ 0.832560920000000, 0.191858600000000, 0.977266280000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.571122240000000, 0.928877760000000, 0.071122240000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.428877760000000, 0.428877760000000, 0.428877760000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.071122240000000, 0.571122240000000, 0.928877760000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.928877760000000, 0.071122240000000, 0.571122240000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.308141400000000, 0.022733720000000, 0.332560920000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.332560920000000, 0.308141400000000, 0.022733720000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.022733720000000, 0.332560920000000, 0.308141400000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.477266280000000, 0.667439080000000, 0.808141400000000 ] mass: 35.453000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.269511210000000, 0.821258710000000, 0.013564220000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.769511210000000, 0.678741290000000, 0.986435780000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.730488790000000, 0.321258710000000, 0.486435780000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.678741290000000, 0.986435780000000, 0.769511210000000 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.486435780000000, 0.730488790000000, 0.321258710000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.986435780000000, 0.769511210000000, 0.678741290000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.821258710000000, 0.013564220000000, 0.269511210000000 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.013564220000000, 0.269511210000000, 0.821258710000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.321258710000000, 0.486435780000000, 0.730488790000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.178741290000000, 0.513564220000000, 0.230488790000000 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.513564220000000, 0.230488790000000, 0.178741290000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.230488790000000, 0.178741290000000, 0.513564220000000 ] mass: 200.590000 reduced_to: 32supercell: lattice: - [ 9.218384990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.218384990000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.218384990000001 ] # c points: - symbol: O # 1 coordinates: [ 0.825308950000000, 0.825308950000000, 0.825308950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.174691050000000, 0.325308950000000, 0.674691050000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.325308950000000, 0.674691050000000, 0.174691050000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.674691050000000, 0.174691050000000, 0.325308950000000 ] mass: 15.999400 reduced_to: 4 - 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