# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/01cc18c8-13d8-42ae-ac1a-44f40af78027/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 NdHO2 / P2_1 (4) / materials id 625359](https://mdr.nims.go.jp/datasets/26507b43-2b73-414e-8eb5-ad7801961d24) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.300233889999999, 0.000000000000000, -0.008350010000000 ] # a - [ 0.000000000000000, 3.795572570000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.263464861113168, 0.000000000000000 ] # b* - [ 0.000327089036058, 0.000000000000000, 0.168450020766930 ] # c*unit_cell: lattice: - [ 4.300233890000000, 0.000000000000000, -0.008350010000000 ] # a - [ 0.000000000000000, 3.795572570000000, 0.000000000000000 ] # b - [ -1.773468050000000, 0.000000000000000, 5.939922580000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.671199600000000, 0.770138490000000, 0.306247280000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.328800400000000, 0.270138490000000, 0.693752720000000 ] mass: 144.242000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.962273850000000, 0.388572490000000, 0.032500180000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.037726150000000, 0.888572490000000, 0.967499820000000 ] mass: 1.007940 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.758051750000000, 0.268905610000000, 0.534541040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.241948250000000, 0.768905610000000, 0.465458960000000 ] mass: 15.999400 reduced_to: 6 - 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