# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d066a703-d6e5-4825-9383-0f8cd3f6849a/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 Ba2SrTeO6 / R-3 (148) / materials id 13356](https://mdr.nims.go.jp/datasets/b2a32ca4-7e89-4f9b-9642-7c00ad3ce74c) ## 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: - 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symbol: Ba # 9 coordinates: [ 0.251921230000000, 0.251921240000003, 0.251921230000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.748078770000000, 0.748078780000001, 0.748078770000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.163660091547274, 0.094489199721109, 0.068097054048782 ] # a* - [ -0.163660093402967, 0.094489196937569, 0.068097054048782 ] # b* - [ 0.000000001855693, -0.188978396658678, 0.068097054048782 ] # c*unit_cell: lattice: - [ 6.110225070000000, 0.000000060000000, 0.000000000000000 ] # a - [ -3.055112580000000, 5.291610110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.684923070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.627988190000000, 0.864401760000000, 0.090380780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.135598240000000, 0.763586430000000, 0.090380780000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.236413570000000, 0.372011810000000, 0.090380780000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Te # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 22 - symbol: Ba # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918587900000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414745440000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251921230000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748078770000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585254560000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081412100000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - 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symbol: O # 71 coordinates: [ 0.432200880000000, 0.618206785000000, 0.909619220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 72 coordinates: [ 0.932200880000000, 0.618206785000000, 0.909619220000000 ] mass: 15.999400 reduced_to: 21 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 127.600000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.918587900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.918587900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.918587900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.918587900000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.414745440000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.414745440000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.414745440000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.414745440000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251921230000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.251921230000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251921230000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.251921230000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748078770000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.748078770000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.748078770000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.748078770000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.585254560000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.585254560000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.585254560000000 ] mass: 137.327000 reduced_to: 97 - 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