# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ecc20f7-d65e-43a8-b61f-075787bfa193/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 Mg3ZnO4 / Cmmm (65) / materials id 753315](https://mdr.nims.go.jp/datasets/63c395b3-0478-4718-988e-693cd107795e) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.989161945000000, -4.230947975000000, 0.000000000000000 ] # a - [ 2.989161945000000, 4.230947975000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.996015160000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: O # 5 coordinates: [ 0.252715210000000, 0.747284790000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.745379650000000, 0.745379650000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.254620350000000, 0.254620350000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.747284790000000, 0.252715210000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.167270963969133, -0.118176825372096, 0.000000000000000 ] # a* - [ 0.167270963969133, 0.118176825372096, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.333776682224799 ] # c*unit_cell: lattice: - [ 5.978323890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.461895950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 2.996015160000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.247284790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.745379650000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.254620350000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.752715210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.747284790000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.245379650000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 10 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 11 coordinates: [ 0.375000000000000, 0.750000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 12 coordinates: [ 0.875000000000000, 0.750000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.625000000000000, 0.750000000000000, 0.166666666666667 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.125000000000000, 0.750000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 18 coordinates: [ 0.625000000000000, 0.750000000000000, 0.833333333333333 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 24.305000 reduced_to: 1 - 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symbol: O # 87 coordinates: [ 0.377310175000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.877310175000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.377310175000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.877310175000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.252715210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.252715210000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.252715210000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.252715210000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.252715210000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.252715210000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67born_effective_charge:- # 1 (Mg) - [ 2.221966670000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.106330340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.998909810000000 ]- # 2 (Mg) - [ 1.996198560000000, 0.158091520000000, 0.000000000000000 ] - [ 0.168949940000000, 2.004558760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.997901460000000 ]- # 3 (Mg) - [ 1.996198560000000, -0.158091520000000, 0.000000000000000 ] - [ -0.168949940000000, 2.004558760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.997901460000000 ]- # 4 (Zn) - [ 2.069715300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.185298760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.328966270000000 ]- # 5 (O) - [ -1.949435620000000, -0.000000000000000, 0.000000000000000 ] - 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