# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74ea4aa1-868d-46e1-b008-1eb1d456f4ff/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 BeZnO2 / I-42d (122) / materials id 550433](https://mdr.nims.go.jp/datasets/0eed1ac4-3aa0-422f-a444-4d5a2c602a80) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.234906624522790, 0.125839718056816 ] # a* - [ 0.234906624522790, 0.000000000000000, 0.125839718056816 ] # b* - [ 0.234906624522790, 0.234906624522790, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.257010640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.257010640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.946616660000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.687621030000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 96 coordinates: [ 0.625000000000000, 0.906189485000000, 0.937500000000000 ] mass: 15.999400 reduced_to: 57 - symbol: Zn # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 105born_effective_charge:- # 1 (Be) - [ 1.855545830000000, 0.179983830000000, 0.000000000000000 ] - [ -0.179983830000000, 1.855545830000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.845457530000000 ]- # 2 (Be) - [ 1.855545830000000, -0.179983830000000, -0.000000000000000 ] - [ 0.179983830000000, 1.855545830000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.845457530000000 ]- # 3 (O) - [ -1.982092240000000, -0.000000000000000, -0.142134850000000 ] - [ 0.000000000000000, -1.936751140000000, 0.000000000000000 ] - [ -0.106728290000000, -0.000000000000000, -1.918056600000000 ]- # 4 (O) - [ -1.936751140000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.982092240000000, 0.142134850000000 ] - [ 0.000000000000000, 0.106728290000000, -1.918056600000000 ]- # 5 (O) - [ -1.936751140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.982092240000000, -0.142134850000000 ] - [ 0.000000000000000, -0.106728290000000, -1.918056600000000 ]- # 6 (O) - [ -1.982092240000000, 0.000000000000000, 0.142134850000000 ] - [ 0.000000000000000, -1.936751140000000, -0.000000000000000 ] - [ 0.106728290000000, 0.000000000000000, -1.918056600000000 ]- # 7 (Zn) - [ 2.063297550000000, -0.099928150000000, -0.000000000000000 ] - 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