# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7586ca6d-b073-4aad-ab04-9b5dbce6ad32/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 ZrNCl / R-3m (166) / materials id 568592](https://mdr.nims.go.jp/datasets/58aa2728-ce5f-45d5-a196-9a3ee94501d5) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.795869880000001, 1.036845959999999, 9.588852323333324 ] # a - [ -1.795869879999998, 1.036845959999999, 9.588852323333324 ] # b - [ 0.000000000000002, -2.073691920000001, 9.588852323333324 ] # c points: - symbol: Zr # 1 coordinates: [ 0.788065800000000, 0.788065790000000, 0.788065800000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.211934210000000, 0.211934210000001, 0.211934210000000 ] mass: 91.224000 - symbol: N # 3 coordinates: [ 0.863032900000000, 0.863032890000000, 0.863032900000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.136967110000000, 0.136967110000000, 0.136967110000000 ] mass: 14.006700 - symbol: Cl # 5 coordinates: [ 0.392700030000000, 0.392700040000000, 0.392700030000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.607299960000000, 0.607299970000001, 0.607299960000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.278416607777842, 0.160743903237726, 0.034762589108001 ] # a* - [ -0.278416607777842, 0.160743903237726, 0.034762589108001 ] # b* - [ 0.000000000000000, -0.321487806475451, 0.034762589108001 ] # c*unit_cell: lattice: - [ 3.591739760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.795869880000000, 3.110537880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.766556970000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.121399130000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211934210000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.454732460000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.545267540000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788065790000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.878600870000000 ] mass: 91.224000 reduced_to: 2 - symbol: N # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.196366230000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.136967110000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529699560000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470300440000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863032890000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.803633770000000 ] mass: 14.006700 reduced_to: 8 - symbol: Cl # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.059366700000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.273966630000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392700040000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607299960000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726033370000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.940633300000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 7.183479520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.591739760000000, 6.221075760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.766556970000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.121399130000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.121399130000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.121399130000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.121399130000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211934210000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.211934210000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.211934210000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.211934210000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.454732460000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.454732460000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.454732460000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.454732460000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.545267540000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.545267540000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.545267540000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.545267540000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788065790000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.788065790000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.788065790000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.788065790000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.878600870000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.878600870000000 ] mass: 91.224000 reduced_to: 5 - 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