# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3018dd5f-6a73-4bc9-9690-cf640a69ceb3/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 Na2ZnS2 / Ibam (72) / materials id 8257](https://mdr.nims.go.jp/datasets/658a725c-6d9a-48fc-b8a3-15e67b48b1d3) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.174490825000000, 5.554286920000000, 2.915525580000000 ] # a - [ 3.174490825000000, -5.554286920000000, 2.915525580000000 ] # b - [ 3.174490825000000, 5.554286920000000, -2.915525580000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.641812110000000, 0.846365490000000, 0.488177600000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.358187890000000, 0.153634510000000, 0.511822400000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.858187890000000, 0.346365490000000, 0.204553380000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.141812110000000, 0.653634510000000, 0.795446620000000 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.112130170000000, 0.213272930000000, 0.325403100000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.887869830000000, 0.786727070000000, 0.674596900000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.387869830000000, 0.713272930000000, 0.101142760000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.612130170000000, 0.286727070000000, 0.898857240000000 ] mass: 32.065000 - symbol: Zn # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.090020556590188, 0.171495665628837 ] # a* - [ 0.157505574141957, 0.000000000000000, 0.171495665628837 ] # b* - [ 0.157505574141957, 0.090020556590188, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.348981650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.108573840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.831051160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.846365490000000, 0.641812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.653634510000000, 0.858187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.346365490000000, 0.858187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.153634510000000, 0.641812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.346365490000000, 0.141812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.153634510000000, 0.358187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.846365490000000, 0.358187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.653634510000000, 0.141812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.713272930000000, 0.612130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.786727070000000, 0.887869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.213272930000000, 0.887869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.286727070000000, 0.612130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.213272930000000, 0.112130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.286727070000000, 0.387869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.713272930000000, 0.387869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.786727070000000, 0.112130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 18supercell: lattice: - [ 12.697963300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.108573840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.662102320000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.423182745000000, 0.641812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.923182745000000, 0.641812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.423182745000000, 0.641812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.923182745000000, 0.641812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.326817255000000, 0.858187890000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.826817255000000, 0.858187890000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.326817255000000, 0.858187890000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.826817255000000, 0.858187890000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.173182745000000, 0.858187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.673182745000000, 0.858187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.173182745000000, 0.858187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.673182745000000, 0.858187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.076817255000000, 0.641812110000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.576817255000000, 0.641812110000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.076817255000000, 0.641812110000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.576817255000000, 0.641812110000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.173182745000000, 0.141812110000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.673182745000000, 0.141812110000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.173182745000000, 0.141812110000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.673182745000000, 0.141812110000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.076817255000000, 0.358187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.576817255000000, 0.358187890000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.076817255000000, 0.358187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.576817255000000, 0.358187890000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 25 coordinates: [ 0.423182745000000, 0.358187890000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.923182745000000, 0.358187890000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.423182745000000, 0.358187890000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.923182745000000, 0.358187890000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.326817255000000, 0.141812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.826817255000000, 0.141812110000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.326817255000000, 0.141812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 32 coordinates: [ 0.826817255000000, 0.141812110000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: S # 33 coordinates: [ 0.356636465000000, 0.612130170000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.856636465000000, 0.612130170000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.356636465000000, 0.612130170000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.856636465000000, 0.612130170000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.393363535000000, 0.887869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.893363535000000, 0.887869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.393363535000000, 0.887869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.893363535000000, 0.887869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.106636465000000, 0.887869830000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.606636465000000, 0.887869830000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.106636465000000, 0.887869830000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.606636465000000, 0.887869830000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.143363535000000, 0.612130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.643363535000000, 0.612130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.143363535000000, 0.612130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.643363535000000, 0.612130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.106636465000000, 0.112130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.606636465000000, 0.112130170000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.106636465000000, 0.112130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.606636465000000, 0.112130170000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.143363535000000, 0.387869830000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.643363535000000, 0.387869830000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.143363535000000, 0.387869830000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.643363535000000, 0.387869830000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.356636465000000, 0.387869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.856636465000000, 0.387869830000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 59 coordinates: [ 0.356636465000000, 0.387869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 60 coordinates: [ 0.856636465000000, 0.387869830000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 61 coordinates: [ 0.393363535000000, 0.112130170000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.893363535000000, 0.112130170000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 63 coordinates: [ 0.393363535000000, 0.112130170000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 64 coordinates: [ 0.893363535000000, 0.112130170000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: Zn # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 69born_effective_charge:- # 1 (Na) - 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