# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63934488-3a79-4408-9ba0-6288f8493ae2/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 CsNb4Cl11 / Pmma (51) / materials id 582146](https://mdr.nims.go.jp/datasets/913c00ac-a021-4c7c-880f-681de632ba3a) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 16.032056140000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.926405370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.858097790000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.500000000000000, 0.513842090000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.500000000000000, 0.486157910000000 ] mass: 132.905452 - symbol: Nb # 3 coordinates: [ 0.358138410000000, 0.000000000000000, 0.877325470000000 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.784706220000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.215293780000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.141861590000000, 0.000000000000000, 0.877325470000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.641861590000000, 0.000000000000000, 0.122674530000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.215293780000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 9 coordinates: [ 0.500000000000000, 0.784706220000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 10 coordinates: [ 0.858138410000000, 0.000000000000000, 0.122674530000000 ] mass: 92.906380 - symbol: Cl # 11 coordinates: [ 0.084424690000000, 0.500000000000000, 0.131451640000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.077061900000000, 0.252026760000000, 0.687556680000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.250000000000000, 0.765736830000000, 0.011282810000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.913815880000000, 0.000000000000000, 0.792960400000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.086184120000000, 0.000000000000000, 0.207039600000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.915575310000000, 0.500000000000000, 0.868548360000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.750000000000000, 0.765736830000000, 0.988717190000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.586184120000000, 0.000000000000000, 0.792960400000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.077061900000000, 0.747973240000000, 0.687556680000000 ] mass: 35.453000 - 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symbol: Nb # 3 coordinates: [ 0.358138410000000, 0.000000000000000, 0.877325470000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.784706220000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.215293780000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.141861590000000, 0.000000000000000, 0.877325470000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.641861590000000, 0.000000000000000, 0.122674530000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.215293780000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 8 - symbol: Nb # 9 coordinates: [ 0.500000000000000, 0.784706220000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 9 - symbol: Nb # 10 coordinates: [ 0.858138410000000, 0.000000000000000, 0.122674530000000 ] mass: 92.906380 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.084424690000000, 0.500000000000000, 0.131451640000000 ] mass: 35.453000 reduced_to: 11 - 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symbol: Cl # 30 coordinates: [ 0.577061900000000, 0.252026760000000, 0.312443320000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.250000000000000, 0.234263170000000, 0.011282810000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.584424690000000, 0.500000000000000, 0.868548360000000 ] mass: 35.453000 reduced_to: 32supercell: lattice: - [ 16.032056140000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.852810740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.716195580000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.256921045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.256921045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.756921045000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.756921045000000 ] mass: 132.905452 reduced_to: 1 - 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