# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/96848463-8b5e-47e7-8380-858c80a83794/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 NaScCl4 / Pbcn (60) / materials id 29432](https://mdr.nims.go.jp/datasets/96ca72a8-c376-4eaf-9270-2102ff6fdb3f) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.209374450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.447229760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.314789060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.320413010000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.179586990000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.679586990000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.820413010000000, 0.250000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.264669460000000, 0.322111820000000, 0.606761180000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.775602030000000, 0.950778960000000, 0.426473050000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.275602030000000, 0.549221040000000, 0.573526950000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.724397970000000, 0.549221040000000, 0.926473050000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.764669460000000, 0.177888180000000, 0.393238820000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.235330540000000, 0.822111820000000, 0.606761180000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.735330540000000, 0.322111820000000, 0.893238820000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.235330540000000, 0.177888180000000, 0.106761180000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.264669460000000, 0.677888180000000, 0.106761180000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.735330540000000, 0.677888180000000, 0.393238820000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.224397970000000, 0.049221040000000, 0.573526950000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.764669460000000, 0.822111820000000, 0.893238820000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.775602030000000, 0.049221040000000, 0.926473050000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.275602030000000, 0.450778960000000, 0.073526950000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.724397970000000, 0.450778960000000, 0.426473050000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.224397970000000, 0.950778960000000, 0.073526950000000 ] mass: 35.453000 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.070409850000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 22 coordinates: [ 0.500000000000000, 0.570409850000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.929590150000000, 0.750000000000000 ] mass: 44.955912 - symbol: Sc # 24 coordinates: [ 0.500000000000000, 0.429590150000000, 0.750000000000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.161046818492320, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.064736526583521, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158358417121854 ] # c*unit_cell: lattice: - [ 6.209374450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.447229760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.314789060000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.320413010000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 3 coordinates: [ 0.666666666666667, 0.320413010000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.320413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.320413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.320413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.179586990000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.179586990000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.179586990000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.179586990000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.179586990000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 21 coordinates: [ 0.833333333333333, 0.820413010000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.820413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.820413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.820413010000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.088223153333333, 0.322111820000000, 0.303380590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.421556486666667, 0.322111820000000, 0.303380590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.754889820000000, 0.322111820000000, 0.303380590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.088223153333333, 0.322111820000000, 0.803380590000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.421556486666667, 0.322111820000000, 0.803380590000000 ] mass: 35.453000 reduced_to: 25 - 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