# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ac343ee-6fbf-46b6-ab95-458996bc3f46/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 Na2ZnGe2(HO2)4 / Pbcn (60) / materials id 699457](https://mdr.nims.go.jp/datasets/5194fcfa-8655-4601-baf2-b678d3452f45) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.066250510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.649714410000000, 0.000000000000000 ] # b - 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[ 13.066250510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.649714410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.932032580000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.647316140000000, 0.744926970000000, 0.374588540000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.852683860000000, 0.755073030000000, 0.874588540000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.147316140000000, 0.755073030000000, 0.625411460000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.352683860000000, 0.744926970000000, 0.125411460000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.352683860000000, 0.255073030000000, 0.625411460000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.147316140000000, 0.244926970000000, 0.125411460000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.852683860000000, 0.244926970000000, 0.374588540000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.647316140000000, 0.255073030000000, 0.874588540000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.496431900000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.003568100000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.503568100000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.996431900000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.750039370000000, 0.876948120000000, 0.125897620000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.749960630000000, 0.623051880000000, 0.625897620000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.250039370000000, 0.623051880000000, 0.874102380000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.249960630000000, 0.876948120000000, 0.374102380000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.249960630000000, 0.123051880000000, 0.874102380000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.250039370000000, 0.376948120000000, 0.374102380000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.749960630000000, 0.376948120000000, 0.125897620000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.750039370000000, 0.123051880000000, 0.625897620000000 ] mass: 65.380000 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.880238630000000, 0.874190670000000, 0.496736280000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.619761370000000, 0.625809330000000, 0.996736280000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.380238630000000, 0.625809330000000, 0.503263720000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.119761370000000, 0.874190670000000, 0.003263720000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.119761370000000, 0.125809330000000, 0.503263720000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.380238630000000, 0.374190670000000, 0.003263720000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 31 coordinates: [ 0.619761370000000, 0.374190670000000, 0.496736280000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.880238630000000, 0.125809330000000, 0.996736280000000 ] mass: 72.640000 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.620187550000000, 0.119503170000000, 0.253405550000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.879812450000000, 0.380496830000000, 0.753405550000000 ] mass: 72.640000 reduced_to: 34 - 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