# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71ed2596-a8c6-4ca9-bab7-08f2ed8f6ed1/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 K3ClO / Amm2 (38) / materials id 673798](https://mdr.nims.go.jp/datasets/44766186-e168-4d57-a1db-09cde9b38291) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.000000000000000, 0.492894270000000, 0.992656370000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.992656370000000, 0.492894270000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.189777523259128, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098591460091332, 0.098591584219413 ] # b* - [ 0.000000000000000, -0.098591460091332, 0.098591584219413 ] # c*unit_cell: lattice: - [ 5.269327910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.142866320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.142853550000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.678260820000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.185779510000000, 0.992752370000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.314220490000000, 0.492752370000000 ] mass: 39.098300 reduced_to: 3 - 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