# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2255de4-dd24-4bc1-887c-0aeccf007ba1/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 MgZn2H12(BrO)6 / Immm (71) / materials id 697121](https://mdr.nims.go.jp/datasets/23191f4a-a704-48d9-8492-cad74c56544a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Br # 19 coordinates: [ 0.595872130000000, 0.285693520000000, 0.310178610000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.404127870000000, 0.714306480000000, 0.689821390000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.975514910000000, 0.285693520000000, 0.689821390000000 ] mass: 79.904000 - symbol: O # 22 coordinates: [ 0.146468950000000, 0.193048770000000, 0.339517720000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.146468950000000, 0.806951230000000, 0.953420180000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.853531050000000, 0.806951230000000, 0.660482280000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.853531050000000, 0.193048770000000, 0.046579820000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.809197080000000, 0.809197080000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.190802920000000, 0.190802920000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.099594533424574, 0.092961112823352 ] # a* - 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symbol: H # 7 coordinates: [ 0.770816740000000, 0.659297850000000, 0.427215390000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.229183260000000, 0.659297850000000, 0.572784610000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.229183260000000, 0.340702150000000, 0.427215390000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.770816740000000, 0.340702150000000, 0.572784610000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.229183260000000, 0.340702150000000, 0.572784610000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.770816740000000, 0.340702150000000, 0.427215390000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.770816740000000, 0.659297850000000, 0.572784610000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.229183260000000, 0.659297850000000, 0.427215390000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.080824050000000, 0.757196940000000 ] mass: 1.007940 reduced_to: 15 - 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symbol: H # 25 coordinates: [ 0.270816740000000, 0.159297850000000, 0.072784610000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.729183260000000, 0.159297850000000, 0.927215390000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.580824050000000, 0.257196940000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 28 coordinates: [ 0.500000000000000, 0.580824050000000, 0.742803060000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.419175950000000, 0.257196940000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.500000000000000, 0.419175950000000, 0.742803060000000 ] mass: 1.007940 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.742102630000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.257897370000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.500000000000000, 0.810178610000000, 0.214306480000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.500000000000000, 0.810178610000000, 0.785693520000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.500000000000000, 0.189821390000000, 0.214306480000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.189821390000000, 0.785693520000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.242102630000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 38 coordinates: [ 0.757897370000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 39 coordinates: [ 0.000000000000000, 0.310178610000000, 0.714306480000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.000000000000000, 0.310178610000000, 0.285693520000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 41 coordinates: [ 0.000000000000000, 0.689821390000000, 0.714306480000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 42 coordinates: [ 0.000000000000000, 0.689821390000000, 0.285693520000000 ] mass: 79.904000 reduced_to: 36 - symbol: O # 43 coordinates: [ 0.693048770000000, 0.646468950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.306951230000000, 0.646468950000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.306951230000000, 0.353531050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.693048770000000, 0.353531050000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809197080000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.190802920000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.193048770000000, 0.146468950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 50 coordinates: [ 0.806951230000000, 0.146468950000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 51 coordinates: [ 0.806951230000000, 0.853531050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 52 coordinates: [ 0.193048770000000, 0.853531050000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.309197080000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.690802920000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 15.152450780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.040711730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.757186200000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.349309320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.349309320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.650690680000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.650690680000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.849309320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849309320000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.150690680000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.150690680000000 ] mass: 65.380000 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.385408370000000, 0.659297850000000, 0.427215390000000 ] mass: 1.007940 reduced_to: 13 - 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