# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bed0ac80-4383-4700-9a8f-4f75ed62f58c/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 SrBe3O4 / P-62c (190) / materials id 27791](https://mdr.nims.go.jp/datasets/bfa60452-c94a-40f3-a083-e6f8afc91821) ## 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: "P-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.589765360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.294882680000000, 3.974853390000000, 0.000000000000000 ] # b - 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symbol: O # 99 coordinates: [ 0.000000000000000, 0.667529010000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.667529010000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.167529010000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.167529010000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.667529010000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.667529010000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.167529010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.167529010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.667529010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.667529010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.167529010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.167529010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.667529010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.667529010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 121born_effective_charge:- # 1 (Be) - [ 2.002194810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.002194810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.670158840000000 ]- # 2 (Be) - [ 2.002194810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.002194810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.670158840000000 ]- # 3 (Be) - [ 1.672830480000000, -0.022470360000000, 0.000000000000000 ] - [ 0.022470360000000, 1.672830480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.858220190000000 ]- # 4 (Be) - [ 1.672830479955107, -0.022470359922243, 0.000000000000000 ] - 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