# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7e42e94-fc8b-44a1-b682-9a44ff508077/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 Na2ZnGeO4 / Pc (7) / materials id 6402](https://mdr.nims.go.jp/datasets/c2c3cfb1-f103-441c-9bb6-bb445986571f) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.343597740000000, 0.000000000000000, 0.001051060000000 ] # a - [ 0.000000000000000, 5.589632570000000, 0.000000000000000 ] # b - 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symbol: Na # 89 coordinates: [ 0.381220750000000, 0.089485615000000, 0.375965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 90 coordinates: [ 0.881220750000000, 0.089485615000000, 0.375965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 91 coordinates: [ 0.381220750000000, 0.589485615000000, 0.375965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 92 coordinates: [ 0.881220750000000, 0.589485615000000, 0.375965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 93 coordinates: [ 0.381220750000000, 0.089485615000000, 0.875965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 94 coordinates: [ 0.881220750000000, 0.089485615000000, 0.875965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 95 coordinates: [ 0.381220750000000, 0.589485615000000, 0.875965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Na # 96 coordinates: [ 0.881220750000000, 0.589485615000000, 0.875965420000000 ] mass: 22.989769 reduced_to: 89 - symbol: Zn # 97 coordinates: [ 0.000451630000000, 0.343569780000000, 0.001022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.500451630000000, 0.343569780000000, 0.001022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.000451630000000, 0.843569780000000, 0.001022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.500451630000000, 0.843569780000000, 0.001022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.000451630000000, 0.343569780000000, 0.501022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.500451630000000, 0.343569780000000, 0.501022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.000451630000000, 0.843569780000000, 0.501022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.500451630000000, 0.843569780000000, 0.501022655000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.000451630000000, 0.156430220000000, 0.251022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.500451630000000, 0.156430220000000, 0.251022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.000451630000000, 0.656430220000000, 0.251022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.500451630000000, 0.656430220000000, 0.251022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.000451630000000, 0.156430220000000, 0.751022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 110 coordinates: [ 0.500451630000000, 0.156430220000000, 0.751022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 111 coordinates: [ 0.000451630000000, 0.656430220000000, 0.751022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 112 coordinates: [ 0.500451630000000, 0.656430220000000, 0.751022655000000 ] mass: 65.380000 reduced_to: 105 - symbol: Ge # 113 coordinates: [ 0.122067920000000, 0.092600790000000, 0.124654730000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 114 coordinates: [ 0.622067920000000, 0.092600790000000, 0.124654730000000 ] mass: 72.640000 reduced_to: 113 - symbol: Ge # 115 coordinates: [ 0.122067920000000, 0.592600790000000, 0.124654730000000 ] mass: 72.640000 reduced_to: 113 - 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symbol: Ge # 125 coordinates: [ 0.122067920000000, 0.407399210000000, 0.874654730000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 126 coordinates: [ 0.622067920000000, 0.407399210000000, 0.874654730000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 127 coordinates: [ 0.122067920000000, 0.907399210000000, 0.874654730000000 ] mass: 72.640000 reduced_to: 121 - symbol: Ge # 128 coordinates: [ 0.622067920000000, 0.907399210000000, 0.874654730000000 ] mass: 72.640000 reduced_to: 121born_effective_charge:- # 1 (O) - [ -2.354902010000000, -0.125426700000000, 0.346203060000000 ] - [ -0.121658320000000, -1.274411840000000, 0.027786330000000 ] - [ 0.422719140000000, 0.199089890000000, -1.616563880000000 ]- # 2 (O) - [ -2.354902010000000, 0.125426700000000, 0.346203060000000 ] - [ 0.121658320000000, -1.274411840000000, -0.027786330000000 ] - [ 0.422719140000000, -0.199089890000000, -1.616563880000000 ]- # 3 (O) - [ -2.026853560000000, -0.196761930000000, -0.563921170000000 ] - [ -0.132300760000000, -1.363506830000000, -0.142407340000000 ] - 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