# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba7c3882-facd-4c15-90f9-e7717e1c312c/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 K2ZnH4 / Pnma (62) / materials id 695998](https://mdr.nims.go.jp/datasets/8ae3ebc2-83c5-42c0-8803-495aa8fd46a0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.680800730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.684354610000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.761369110000000, 0.750000000000000, 0.081527720000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.738630890000000, 0.250000000000000, 0.581527720000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.238630890000000, 0.250000000000000, 0.918472280000000 ] mass: 65.380000 - symbol: H # 13 coordinates: [ 0.182155500000000, 0.985559420000000, 0.346026040000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.682155500000000, 0.514440580000000, 0.153973960000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.817844500000000, 0.485559420000000, 0.653973960000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.317844500000000, 0.014440580000000, 0.846026040000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.817844500000000, 0.014440580000000, 0.653973960000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.317844500000000, 0.485559420000000, 0.846026040000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.182155500000000, 0.514440580000000, 0.346026040000000 ] mass: 1.007940 - 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symbol: K # 7 coordinates: [ 0.983497080000000, 0.250000000000000, 0.185090190000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.483497080000000, 0.250000000000000, 0.314909810000000 ] mass: 39.098300 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.261369110000000, 0.750000000000000, 0.418472280000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.761369110000000, 0.750000000000000, 0.081527720000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.738630890000000, 0.250000000000000, 0.581527720000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.238630890000000, 0.250000000000000, 0.918472280000000 ] mass: 65.380000 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.182155500000000, 0.985559420000000, 0.346026040000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.682155500000000, 0.514440580000000, 0.153973960000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.817844500000000, 0.485559420000000, 0.653973960000000 ] mass: 1.007940 reduced_to: 15 - 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symbol: H # 94 coordinates: [ 0.512977805000000, 0.125000000000000, 0.907421790000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.012977805000000, 0.625000000000000, 0.907421790000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.512977805000000, 0.625000000000000, 0.907421790000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.346810490000000, 0.375000000000000, 0.925727520000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.846810490000000, 0.375000000000000, 0.925727520000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.346810490000000, 0.875000000000000, 0.925727520000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.846810490000000, 0.875000000000000, 0.925727520000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.096810490000000, 0.375000000000000, 0.574272480000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.596810490000000, 0.375000000000000, 0.574272480000000 ] mass: 1.007940 reduced_to: 101 - 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symbol: H # 112 coordinates: [ 0.903189510000000, 0.625000000000000, 0.425727520000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.136538940000000, 0.000000000000000, 0.008780650000000 ] - [ 0.000000000000000, 1.041801170000000, 0.000000000000000 ] - [ -0.011817340000000, 0.000000000000000, 1.078319110000000 ]- # 2 (K) - [ 1.136538940000000, 0.000000000000000, -0.008780650000000 ] - [ 0.000000000000000, 1.041801170000000, 0.000000000000000 ] - [ 0.011817340000000, 0.000000000000000, 1.078319110000000 ]- # 3 (K) - [ 1.136538940000000, 0.000000000000000, 0.008780650000000 ] - [ 0.000000000000000, 1.041801170000000, 0.000000000000000 ] - [ -0.011817340000000, 0.000000000000000, 1.078319110000000 ]- # 4 (K) - [ 1.136538940000000, 0.000000000000000, -0.008780650000000 ] - [ 0.000000000000000, 1.041801170000000, 0.000000000000000 ] - [ 0.011817340000000, 0.000000000000000, 1.078319110000000 ]- # 5 (K) - [ 0.990555870000000, 0.000000000000000, -0.010553140000000 ] - 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