# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc9256a6-28ef-4b50-a1b0-2733df6e61ae/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 Dy2C(NO)2 / P-3m1 (164) / materials id 13038](https://mdr.nims.go.jp/datasets/275aa49e-36d3-425c-b4ad-21a1d6dd2616) ## 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: - [ 3.687708939999999, 0.000000000000000, 0.000000000000000 ] # a - [ -1.843854480000000, 3.193649630000000, 0.000000000000000 ] # b - 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symbol: Dy # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.588415135000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.588415135000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.411584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.911584865000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.911584865000000 ] mass: 162.500000 reduced_to: 109born_effective_charge:- # 1 (C) - [ -0.171351290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.171351290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.079602610000000 ]- # 2 (N) - [ -1.203181550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203181550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.833998420000000 ]- # 3 (N) - [ -1.203181550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.203181550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.833998420000000 ]- # 4 (O) - [ -2.516618850000000, 0.000000000000000, 0.000000000000000 ] - 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