# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8f0d767-0216-46c1-b369-e4c61d3444de/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 Li2NbOF5 / Cm (8) / materials id 755505](https://mdr.nims.go.jp/datasets/1e583245-564f-4dfe-8536-0e3d73faddc5) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: F # 9 coordinates: [ 0.005067170000000, 0.329631010000000, 0.757371540000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.201118279749753, -0.116510453702973, 0.002477544700107 ] # a* - [ 0.201118279749753, 0.116510453702973, 0.002477544700107 ] # b* - [ -0.000005313242755, -0.000000000000000, 0.219040622896899 ] # c*unit_cell: lattice: - [ 4.972196970000000, 0.000000000000000, 0.000120610000000 ] # a - [ 0.000000000000000, 8.582920830000001, 0.000000000000000 ] # b - [ -0.056239980000000, 0.000000000000000, 4.565361840000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.493771030000000, 0.840808790000000, 0.492716120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.493771030000000, 0.159191210000000, 0.492716120000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.993771030000000, 0.340808790000000, 0.492716120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.993771030000000, 0.659191210000000, 0.492716120000000 ] mass: 6.941000 reduced_to: 2 - 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