# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57bbf456-ad64-4700-b979-c594b6c7c16e/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 ZnGeO3 / R-3 (148) / materials id 8285](https://mdr.nims.go.jp/datasets/b22e56a2-eb5e-493a-b2b5-58e89f492be3) ## 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-3" number: 148 Hall_symbol: "-R 3"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: - [ 2.493171540000003, 1.439433266666665, 4.614483049999995 ] # a - [ -2.493171549999997, 1.439433256666665, 4.614483049999995 ] # b - [ 0.000000010000003, -2.878866523333335, 4.614483049999995 ] # c points: - symbol: O # 1 coordinates: [ 0.954067210000000, 0.560828890000001, 0.215683700000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.215683700000000, 0.954067210000001, 0.560828890000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.560828890000000, 0.215683700000001, 0.954067210000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.045932790000000, 0.439171100000000, 0.784316300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.439171110000000, 0.784316290000000, 0.045932790000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.784316300000000, 0.045932780000000, 0.439171110000000 ] mass: 15.999400 - symbol: Zn # 7 coordinates: [ 0.632458220000000, 0.632458230000001, 0.632458220000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.367541770000000, 0.367541780000000, 0.367541770000000 ] mass: 65.380000 - symbol: Ge # 9 coordinates: [ 0.844118210000000, 0.844118200000000, 0.844118210000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.155881790000000, 0.155881790000000, 0.155881790000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.200547772343948, 0.115786311257271, 0.072236332807276 ] # a* - [ -0.200547772808361, 0.115786309864030, 0.072236332807276 ] # b* - [ 0.000000000464414, -0.231572621121301, 0.072236332807276 ] # c*unit_cell: lattice: - [ 4.986343090000000, 0.000000010000000, 0.000000000000000 ] # a - [ -2.493171560000000, 4.318299780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.843449150000000 ] # c points: - symbol: O # 1 coordinates: [ 0.710540610000000, 0.027842900000000, 0.243526600000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.972157100000000, 0.682697710000000, 0.243526600000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.317302290000000, 0.289459390000000, 0.243526600000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.367541770000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.965791560000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.700875110000000 ] mass: 65.380000 reduced_to: 20 - symbol: Ge # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.177451540000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.155881790000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.510784880000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.489215120000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844118210000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.822548460000000 ] mass: 72.640000 reduced_to: 26supercell: lattice: - 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symbol: O # 62 coordinates: [ 0.644729695000000, 0.486078550000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 63 coordinates: [ 0.144729695000000, 0.986078550000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 64 coordinates: [ 0.644729695000000, 0.986078550000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 65 coordinates: [ 0.341348855000000, 0.355270305000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.841348855000000, 0.355270305000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 67 coordinates: [ 0.341348855000000, 0.855270305000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 68 coordinates: [ 0.841348855000000, 0.855270305000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 69 coordinates: [ 0.013921450000000, 0.158651145000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.513921450000000, 0.158651145000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 71 coordinates: [ 0.013921450000000, 0.658651145000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 72 coordinates: [ 0.513921450000000, 0.658651145000000, 0.756473400000000 ] mass: 15.999400 reduced_to: 21 - symbol: Zn # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.299124890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.299124890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.299124890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.299124890000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.034208440000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.034208440000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.034208440000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.034208440000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.632458230000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.632458230000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.632458230000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.632458230000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.367541770000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.367541770000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.367541770000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.367541770000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.965791560000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.965791560000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.965791560000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.965791560000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.700875110000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.700875110000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.700875110000000 ] mass: 65.380000 reduced_to: 77 - symbol: Zn # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.700875110000000 ] mass: 65.380000 reduced_to: 77 - symbol: Ge # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.177451540000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.177451540000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.177451540000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.177451540000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.155881790000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.155881790000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.155881790000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.155881790000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.510784880000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.510784880000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.510784880000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.510784880000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.489215120000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.489215120000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.489215120000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.489215120000000 ] mass: 72.640000 reduced_to: 101 - symbol: Ge # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844118210000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.844118210000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.844118210000000 ] mass: 72.640000 reduced_to: 97 - 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