# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b17eab4-b530-476a-a144-31403a6f7113/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 K3ZnH5 / I4/mcm (140) / materials id 643270](https://mdr.nims.go.jp/datasets/ef6dedfc-5635-431a-93c4-0a8b3347ebb6) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: H # 9 coordinates: [ 0.965187320000000, 0.211665240000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.711665240000000, 0.465187320000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.211665240000000, 0.711665240000000, 0.246477920000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.465187320000000, 0.965187320000000, 0.753522080000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.034812680000000, 0.788334760000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.288334760000000, 0.534812680000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.788334760000000, 0.288334760000000, 0.753522080000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.534812680000000, 0.034812680000000, 0.246477920000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - 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