# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37b2509d-a6ca-4aa2-b663-7e684f867233/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 NaZnSiHO4 / P2_12_12_1 (19) / materials id 699219](https://mdr.nims.go.jp/datasets/c6a35f94-24b2-4bb5-8cea-c2fb9ec9f912) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.167293330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.664063580000000, 0.000000000000000 ] # b - 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symbol: Si # 10 coordinates: [ 0.015108160000000, 0.486091340000000, 0.839051630000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.484891840000000, 0.513908660000000, 0.339051630000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.984891840000000, 0.986091340000000, 0.660948370000000 ] mass: 28.085500 - symbol: H # 13 coordinates: [ 0.979323270000000, 0.788602330000000, 0.873092610000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.479323270000000, 0.711397670000000, 0.126907390000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.020676730000000, 0.288602330000000, 0.626907390000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.520676730000000, 0.211397670000000, 0.373092610000000 ] mass: 1.007940 - symbol: O # 17 coordinates: [ 0.829726820000000, 0.019147900000000, 0.151108880000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.329726820000000, 0.480852100000000, 0.848891120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.170273180000000, 0.519147900000000, 0.348891120000000 ] mass: 15.999400 - 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symbol: O # 30 coordinates: [ 0.102799280000000, 0.170055290000000, 0.593663780000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.397200720000000, 0.829944710000000, 0.093663780000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.897200720000000, 0.670055290000000, 0.906336220000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.334586659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.328127159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.341692370000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.011505435000000, 0.104589070000000, 0.337051990000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.511505435000000, 0.104589070000000, 0.337051990000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.011505435000000, 0.604589070000000, 0.337051990000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.511505435000000, 0.604589070000000, 0.337051990000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.261505435000000, 0.145410930000000, 0.662948010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.761505435000000, 0.145410930000000, 0.662948010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.261505435000000, 0.645410930000000, 0.662948010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.761505435000000, 0.645410930000000, 0.662948010000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.488494565000000, 0.354589070000000, 0.162948010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.988494565000000, 0.354589070000000, 0.162948010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.488494565000000, 0.854589070000000, 0.162948010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.988494565000000, 0.854589070000000, 0.162948010000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.238494565000000, 0.395410930000000, 0.837051990000000 ] mass: 22.989769 reduced_to: 13 - 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symbol: Zn # 23 coordinates: [ 0.487111315000000, 0.805351965000000, 0.509500790000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.987111315000000, 0.805351965000000, 0.509500790000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.262888685000000, 0.194648035000000, 0.009500790000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.762888685000000, 0.194648035000000, 0.009500790000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.262888685000000, 0.694648035000000, 0.009500790000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.762888685000000, 0.694648035000000, 0.009500790000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.012888685000000, 0.055351965000000, 0.990499210000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.512888685000000, 0.055351965000000, 0.990499210000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.012888685000000, 0.555351965000000, 0.990499210000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.512888685000000, 0.555351965000000, 0.990499210000000 ] mass: 65.380000 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.257554080000000, 0.006954330000000, 0.160948370000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.757554080000000, 0.006954330000000, 0.160948370000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.257554080000000, 0.506954330000000, 0.160948370000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.757554080000000, 0.506954330000000, 0.160948370000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.007554080000000, 0.243045670000000, 0.839051630000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.507554080000000, 0.243045670000000, 0.839051630000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.007554080000000, 0.743045670000000, 0.839051630000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.507554080000000, 0.743045670000000, 0.839051630000000 ] mass: 28.085500 reduced_to: 37 - 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