# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c76b301c-dbb8-4a35-a0e1-bb236ba0c0db/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 ZnH3CNO3 / Pna2_1 (33) / materials id 604229](https://mdr.nims.go.jp/datasets/e2b4b306-4900-4283-9f5f-8668dad3387d) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.513880970000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.460975460000000, 0.000000000000000 ] # b - 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symbol: O # 27 coordinates: [ 0.655315770000000, 0.294080060000000, 0.815925110000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.344684230000000, 0.705919940000000, 0.315925110000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.290839770000000, 0.945940500000000, 0.546263990000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.709160230000000, 0.054059500000000, 0.046263990000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.844684230000000, 0.794080060000000, 0.315925110000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.517149500000000, 0.875725940000000, 0.479341330000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.155315770000000, 0.205919940000000, 0.815925110000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.790839770000000, 0.554059500000000, 0.546263990000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.982850500000000, 0.375725940000000, 0.979341330000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.209160230000000, 0.445940500000000, 0.046263990000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 9.513880970000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.921950920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.648940280000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.349639960000000, 0.086860360000000, 0.352873840000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.349639960000000, 0.586860360000000, 0.352873840000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.349639960000000, 0.086860360000000, 0.852873840000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.349639960000000, 0.586860360000000, 0.852873840000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.849639960000000, 0.163139640000000, 0.352873840000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.849639960000000, 0.663139640000000, 0.352873840000000 ] mass: 65.380000 reduced_to: 5 - 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