# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d2621d7-d636-4f12-91df-f8ef5d2015ab/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 Sr(AsO3)2 / P-31m (162) / materials id 754118](https://mdr.nims.go.jp/datasets/23b0e25d-f55e-4777-b559-01e71d0382d5) ## 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-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.889809250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.444904620000000, 4.234699030000000, 0.000000000000000 ] # b - 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[ 0.204506954949214, 0.118072145254078, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236144290991088, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184033070006548 ] # c*unit_cell: lattice: - [ 4.889809250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.444904620000000, 4.234699030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.433806000000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.383003810000000, 0.307286220000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.616996190000000, 0.692713780000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: As # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 17 - 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symbol: O # 58 coordinates: [ 0.691501905000000, 0.191501905000000, 0.346356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.191501905000000, 0.691501905000000, 0.346356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.691501905000000, 0.691501905000000, 0.346356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.191501905000000, 0.191501905000000, 0.846356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.691501905000000, 0.191501905000000, 0.846356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.191501905000000, 0.691501905000000, 0.846356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.691501905000000, 0.691501905000000, 0.846356890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.308498095000000, 0.308498095000000, 0.153643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.808498095000000, 0.308498095000000, 0.153643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.308498095000000, 0.808498095000000, 0.153643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.808498095000000, 0.808498095000000, 0.153643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.308498095000000, 0.308498095000000, 0.653643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.808498095000000, 0.308498095000000, 0.653643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.308498095000000, 0.808498095000000, 0.653643110000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.808498095000000, 0.808498095000000, 0.653643110000000 ] mass: 15.999400 reduced_to: 65born_effective_charge:- # 1 (Sr) - [ 2.395691750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.395691750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.399721120000001 ]- # 2 (As) - [ 4.842122540000000, 0.000000000000000, 0.000000000000000 ] - 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