# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2bb901c-08a9-4e40-bc12-fa03e1b35ecb/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 Zr2SN2 / P-3m1 (164) / materials id 553875](https://mdr.nims.go.jp/datasets/d4b82ba2-491a-46c4-9c69-71baf6cb12ea) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.594442220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.797221100000000, 3.112878279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.370495070000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294871390000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705128610000000 ] mass: 91.224000 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.364853220000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.635146780000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.278207281907567, 0.160623047945815, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.321246097679091, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.156973671435555 ] # c*unit_cell: lattice: - [ 3.594442220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.797221100000000, 3.112878280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.370495070000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294871390000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705128610000000 ] mass: 91.224000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.364853220000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.635146780000000 ] mass: 14.006700 reduced_to: 5supercell: lattice: - [ 10.783326660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.391663300000000, 9.338634839999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.740990139999999 ] # c points: - symbol: Zr # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.147435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.647435695000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.647435695000000 ] mass: 91.224000 reduced_to: 1 - 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symbol: N # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.817573390000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.817573390000000 ] mass: 14.006700 reduced_to: 73born_effective_charge:- # 1 (Zr) - [ 5.409317850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.409317850000000, 0.000000000000000 ] - 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