# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58705833-638f-4f6a-86c2-6b9076682a33/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 SbAsO3 / P2_1/c (14) / materials id 28109](https://mdr.nims.go.jp/datasets/fd54312f-c8d3-486d-b38b-9e653ab10666) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.457914400000000, 0.000000000000000, 0.007331480000000 ] # a - [ 0.000000000000000, 12.885826200000000, 0.000000000000000 ] # b - 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[ -3.248781070000000, 0.339513630000000, -1.156639170000000 ] - [ 0.244087090000000, -1.127581930000000, 0.133296160000000 ] - [ -0.441776820000000, 0.425327530000000, -2.340603670000000 ]- # 4 (O) - [ -3.248781070000000, -0.339513630000000, -1.156639170000000 ] - [ -0.244087090000000, -1.127581930000000, -0.133296160000000 ] - [ -0.441776820000000, -0.425327530000000, -2.340603670000000 ]- # 5 (O) - [ -3.135427290000000, 0.186699160000000, 1.124793220000000 ] - [ -0.222668520000000, -1.417786240000000, -0.514996070000000 ] - [ 0.743575470000000, -0.320312850000000, -2.180956570000000 ]- # 6 (O) - [ -3.135427290000000, -0.186699160000000, 1.124793220000000 ] - [ 0.222668520000000, -1.417786240000000, 0.514996070000000 ] - [ 0.743575470000000, 0.320312850000000, -2.180956570000000 ]- # 7 (O) - [ -3.135427290000000, 0.186699160000000, 1.124793220000000 ] - [ -0.222668520000000, -1.417786240000000, -0.514996070000000 ] - [ 0.743575470000000, -0.320312850000000, -2.180956570000000 ]- # 8 (O) - 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[ 3.132387820000000, 0.396757960000000, 0.149214900000000 ] - [ 0.209564910000000, 2.633781720000000, -0.722731560000000 ] - [ -0.633584400000000, -0.634700090000000, 2.997836580000000 ]- # 14 (As) - [ 3.132387820000000, -0.396757960000000, 0.149214900000000 ] - [ -0.209564910000000, 2.633781720000000, 0.722731560000000 ] - [ -0.633584400000000, 0.634700090000000, 2.997836580000000 ]- # 15 (As) - [ 3.132387820000000, 0.396757960000000, 0.149214900000000 ] - [ 0.209564910000000, 2.633781720000000, -0.722731560000000 ] - [ -0.633584400000000, -0.634700090000000, 2.997836580000000 ]- # 16 (As) - [ 3.132387820000000, -0.396757960000000, 0.149214900000000 ] - [ -0.209564910000000, 2.633781720000000, 0.722731560000000 ] - [ -0.633584400000000, 0.634700090000000, 2.997836580000000 ]- # 17 (Sb) - [ 4.387931640000000, -0.015452730000000, -0.484998820000000 ] - [ -0.169482110000000, 3.729189230000000, -0.227077320000000 ] - [ 0.058253240000000, -0.458690760000000, 3.235994760000000 ]- # 18 (Sb) - 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