# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50e23088-3917-4607-be70-bfda5c16eee1/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 Na2YC(OF)3 / Pbca (61) / materials id 559833](https://mdr.nims.go.jp/datasets/78f63c7b-fcb3-4734-b254-5a1dd20b9b69) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.422187860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.625083790000000, 0.000000000000000 ] # b - 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symbol: F # 80 coordinates: [ 0.153716570000000, 0.126294000000000, 0.020644930000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.155710175690812, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094116904841839, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070980331345925 ] # c*unit_cell: lattice: - [ 6.422187860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.625083790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.088409860000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.553141670000000, 0.993593830000000, 0.605904820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.735232270000000, 0.279327060000000, 0.255619850000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.053141670000000, 0.506406170000000, 0.394095180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.553141670000000, 0.506406170000000, 0.105904820000000 ] mass: 22.989769 reduced_to: 4 - 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symbol: F # 59 coordinates: [ 0.653716570000000, 0.373706000000000, 0.979355070000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.846283430000000, 0.873706000000000, 0.979355070000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.694766080000000, 0.779974760000000, 0.601379780000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.305233920000000, 0.279974760000000, 0.898620220000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.694766080000000, 0.720025240000000, 0.101379780000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.805233920000000, 0.279974760000000, 0.601379780000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.292826180000000, 0.339873370000000, 0.078690910000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.194766080000000, 0.720025240000000, 0.398620220000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.792826180000000, 0.339873370000000, 0.421309090000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.707173820000000, 0.839873370000000, 0.421309090000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.305233920000000, 0.220025240000000, 0.398620220000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.346283430000000, 0.873706000000000, 0.520644930000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.153716570000000, 0.373706000000000, 0.520644930000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.805233920000000, 0.220025240000000, 0.101379780000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.653716570000000, 0.126294000000000, 0.479355070000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.792826180000000, 0.160126630000000, 0.921309090000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.194766080000000, 0.779974760000000, 0.898620220000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.707173820000000, 0.660126630000000, 0.921309090000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.846283430000000, 0.626294000000000, 0.479355070000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.292826180000000, 0.160126630000000, 0.578690910000000 ] mass: 18.998403 reduced_to: 78 - symbol: F # 79 coordinates: [ 0.207173820000000, 0.839873370000000, 0.078690910000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.153716570000000, 0.126294000000000, 0.020644930000000 ] mass: 18.998403 reduced_to: 80supercell: lattice: - [ 6.422187860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.625083790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.088409860000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.553141670000000, 0.993593830000000, 0.605904820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.735232270000000, 0.279327060000000, 0.255619850000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.053141670000000, 0.506406170000000, 0.394095180000000 ] mass: 22.989769 reduced_to: 3 - 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