# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23984610-fd93-438f-8d04-616c8e534a19/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 / P6_3/mmc (194) / materials id 11583](https://mdr.nims.go.jp/datasets/e4e8c129-9323-407c-af5b-020996c139fd) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.595676970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.797838490000000, 3.113947600000000, 0.000000000000000 ] # b - 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symbol: Zr # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897241880000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ 0.278111745950304, 0.160567891826619, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.321135782760121, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078625590089968 ] # c*unit_cell: lattice: - [ 3.595676970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.797838490000000, 3.113947600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.718505499999999 ] # c points: - symbol: N # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.568267420000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.068267420000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.431732580000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.931732580000000 ] mass: 14.006700 reduced_to: 4 - 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symbol: Zr # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.397241880000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.897241880000000 ] mass: 91.224000 reduced_to: 82 - symbol: Zr # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.897241880000000 ] mass: 91.224000 reduced_to: 82born_effective_charge:- # 1 (N) - 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[ 0.000000000000000, -2.118759570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.111754140000000 ]- # 7 (Zr) - [ 5.217051700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.217051700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.779635300000000 ]- # 8 (Zr) - [ 5.217051700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.217051700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.779635300000000 ]- # 9 (Zr) - [ 5.217051700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.217051700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.779635300000000 ]- # 10 (Zr) - [ 5.217051700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 5.217051700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.779635300000000 ]dielectric_constant: - [ 9.842739359999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.842739359999999, 0.000000000000000 ] - 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