# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b6c2353-a11e-4601-9a28-645e8483ed85/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 K2Zn6O7 / P4_2nm (102) / materials id 559112](https://mdr.nims.go.jp/datasets/89328582-8586-4308-aa4a-0f8ff394d4cb) ## 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: "P4_2nm" number: 102 Hall_symbol: "P 4n -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 10.848863570000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.848863570000001, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.187836920000000, 0.496626860000000, 0.000211360000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.187836920000000, 0.496626860000000, 0.250211360000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.187836920000000, 0.496626860000000, 0.500211360000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.187836920000000, 0.496626860000000, 0.750211360000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (K) - [ 1.257746870000000, 0.002061150000000, 0.000045240000000 ] - [ 0.002061150000000, 1.257746870000000, 0.000045240000000 ] - [ 0.000003130000000, 0.000003130000000, 1.161215420000000 ]- # 2 (K) - [ 1.257746870000000, -0.002061150000000, -0.000045240000000 ] - [ -0.002061150000000, 1.257746870000000, 0.000045240000000 ] - [ -0.000003130000000, 0.000003130000000, 1.161215420000000 ]- # 3 (K) - [ 1.257746870000000, 0.002061150000000, -0.000045240000000 ] - [ 0.002061150000000, 1.257746870000000, -0.000045240000000 ] - [ -0.000003130000000, -0.000003130000000, 1.161215420000000 ]- # 4 (K) - [ 1.257746870000000, -0.002061150000000, 0.000045240000000 ] - [ -0.002061150000000, 1.257746870000000, -0.000045240000000 ] - [ 0.000003130000000, -0.000003130000000, 1.161215420000000 ]- # 5 (Zn) - [ 2.300894380000000, -0.069883310000000, 0.000057320000000 ] - [ -0.110222700000000, 1.679661930000000, 0.000057730000000 ] - [ 0.000023080000000, -0.000147340000000, 2.156869110000000 ]- # 6 (Zn) - [ 2.300894380000000, 0.069883310000000, -0.000057320000000 ] - [ 0.110222700000000, 1.679661930000000, 0.000057730000000 ] - [ -0.000023080000000, -0.000147340000000, 2.156869110000000 ]- # 7 (Zn) - [ 2.096416890000000, 0.167671090000000, -0.000049440000000 ] - [ 0.167671090000000, 2.096416890000000, -0.000049440000000 ] - [ -0.000017320000000, -0.000017320000000, 2.270800060000000 ]- # 8 (Zn) - [ 1.679661930000000, -0.110222700000000, 0.000057730000000 ] - [ -0.069883310000000, 2.300894380000000, 0.000057320000000 ] - [ -0.000147340000000, 0.000023080000000, 2.156869110000000 ]- # 9 (Zn) - 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[ -0.371570770000000, -2.125053410000000, -0.000038580000000 ] - [ 0.000002370000000, -0.000002370000000, -2.409623070000000 ]- # 25 (O) - [ -2.125053410000000, 0.371570770000000, -0.000038580000000 ] - [ 0.371570770000000, -2.125053410000000, -0.000038580000000 ] - [ -0.000002370000000, -0.000002370000000, -2.409623070000000 ]- # 26 (O) - [ -1.911792710000001, 0.358261720000000, 0.000056830000000 ] - [ 0.269302590000000, -2.216925940000000, 0.000105110000000 ] - [ -0.000016710000000, 0.000022820000000, -2.293453180000000 ]- # 27 (O) - [ -1.911792710000001, -0.358261720000000, -0.000056830000000 ] - [ -0.269302590000000, -2.216925940000000, 0.000105110000000 ] - [ 0.000016710000000, 0.000022820000000, -2.293453180000000 ]- # 28 (O) - [ -2.161896030000000, -0.656107510000000, 0.000000000000000 ] - [ -0.656107510000000, -2.161896030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.498448530000000 ]- # 29 (O) - [ -2.216925940000000, 0.269302590000000, 0.000105110000000 ] - 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