# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c27fdf24-51b8-44c5-ac98-833bc99a69e7/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 542791](https://mdr.nims.go.jp/datasets/9e32f9bf-08dd-49ef-9378-b717f1d6260d) ## 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: - [ 1.795871543333335, 1.036846923333332, 9.583668676666656 ] # a - [ -1.795871546666665, 1.036846923333332, 9.583668676666656 ] # b - [ 0.000000003333335, -2.073693846666667, 9.583668676666656 ] # c points: - symbol: Zr # 1 coordinates: [ 0.121375970000000, 0.121375970000000, 0.121375970000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.878624040000000, 0.878624030000001, 0.878624040000000 ] mass: 91.224000 - symbol: N # 3 coordinates: [ 0.196380660000000, 0.196380660000001, 0.196380660000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.803619340000000, 0.803619330000000, 0.803619340000000 ] mass: 14.006700 - symbol: Cl # 5 coordinates: [ 0.392641120000000, 0.392641130000000, 0.392641120000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.607358880000000, 0.607358890000001, 0.607358880000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.278416349650442, 0.160743754338279, 0.034781391613099 ] # a* - [ -0.278416349650442, 0.160743753443205, 0.034781391613099 ] # b* - [ -0.000000000000000, -0.321487507781485, 0.034781391613099 ] # c*unit_cell: lattice: - [ 3.591743090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.795871550000000, 3.110540770000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.751006029999999 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121375970000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.211957370000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.454709300000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545290700000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788042630000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878624030000000 ] mass: 91.224000 reduced_to: 2 - 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symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607358880000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725974450000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.940692210000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 7.183486180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.591743100000000, 6.221081540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.751006029999999 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121375970000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.121375970000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121375970000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.121375970000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.211957370000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.211957370000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.211957370000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.211957370000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.454709300000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.454709300000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.454709300000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.454709300000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.545290700000000 ] mass: 91.224000 reduced_to: 5 - 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