# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/029eb0fc-69e6-4823-9f8a-93cdb4dacdc9/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 SiOs / P2_13 (198) / materials id 2488](https://mdr.nims.go.jp/datasets/dac2f2c6-a1d5-4487-9849-b6ec86de8175) ## 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_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.743239810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.743239810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.743239810000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.163251760000000, 0.336748240000000, 0.663251760000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.336748240000000, 0.663251760000000, 0.163251760000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.663251760000000, 0.163251760000000, 0.336748240000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.836748240000000, 0.836748240000000, 0.836748240000000 ] mass: 28.085500 - symbol: Os # 5 coordinates: [ 0.873817940000000, 0.626182060000000, 0.373817940000000 ] mass: 190.230000 - symbol: Os # 6 coordinates: [ 0.626182060000000, 0.373817940000000, 0.873817940000000 ] mass: 190.230000 - symbol: Os # 7 coordinates: [ 0.373817940000000, 0.873817940000000, 0.626182060000000 ] mass: 190.230000 - symbol: Os # 8 coordinates: [ 0.126182060000000, 0.126182060000000, 0.126182060000000 ] mass: 190.230000 reciprocal_lattice: # without 2pi - [ 0.210826363426057, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.210826363426057, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.210826363426057 ] # c*unit_cell: lattice: - [ 4.743239810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.743239810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.743239810000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.163251760000000, 0.336748240000000, 0.663251760000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.336748240000000, 0.663251760000000, 0.163251760000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.663251760000000, 0.163251760000000, 0.336748240000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.836748240000000, 0.836748240000000, 0.836748240000000 ] mass: 28.085500 reduced_to: 4 - symbol: Os # 5 coordinates: [ 0.873817940000000, 0.626182060000000, 0.373817940000000 ] mass: 190.230000 reduced_to: 5 - symbol: Os # 6 coordinates: [ 0.626182060000000, 0.373817940000000, 0.873817940000000 ] mass: 190.230000 reduced_to: 6 - symbol: Os # 7 coordinates: [ 0.373817940000000, 0.873817940000000, 0.626182060000000 ] mass: 190.230000 reduced_to: 7 - symbol: Os # 8 coordinates: [ 0.126182060000000, 0.126182060000000, 0.126182060000000 ] mass: 190.230000 reduced_to: 8supercell: lattice: - [ 9.486479620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.486479620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.486479620000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.081625880000000, 0.168374120000000, 0.331625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.581625880000000, 0.168374120000000, 0.331625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.081625880000000, 0.668374120000000, 0.331625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.581625880000000, 0.668374120000000, 0.331625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.081625880000000, 0.168374120000000, 0.831625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.581625880000000, 0.168374120000000, 0.831625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.081625880000000, 0.668374120000000, 0.831625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.581625880000000, 0.668374120000000, 0.831625880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.168374120000000, 0.331625880000000, 0.081625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.668374120000000, 0.331625880000000, 0.081625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.168374120000000, 0.831625880000000, 0.081625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.668374120000000, 0.831625880000000, 0.081625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.168374120000000, 0.331625880000000, 0.581625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.668374120000000, 0.331625880000000, 0.581625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.168374120000000, 0.831625880000000, 0.581625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.668374120000000, 0.831625880000000, 0.581625880000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.331625880000000, 0.081625880000000, 0.168374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.831625880000000, 0.081625880000000, 0.168374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.331625880000000, 0.581625880000000, 0.168374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.831625880000000, 0.581625880000000, 0.168374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.331625880000000, 0.081625880000000, 0.668374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.831625880000000, 0.081625880000000, 0.668374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.331625880000000, 0.581625880000000, 0.668374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.831625880000000, 0.581625880000000, 0.668374120000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.418374120000000, 0.418374120000000, 0.418374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.918374120000000, 0.418374120000000, 0.418374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.418374120000000, 0.918374120000000, 0.418374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.918374120000000, 0.918374120000000, 0.418374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.418374120000000, 0.418374120000000, 0.918374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.918374120000000, 0.418374120000000, 0.918374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.418374120000000, 0.918374120000000, 0.918374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.918374120000000, 0.918374120000000, 0.918374120000000 ] mass: 28.085500 reduced_to: 25 - symbol: Os # 33 coordinates: [ 0.436908970000000, 0.313091030000000, 0.186908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 34 coordinates: [ 0.936908970000000, 0.313091030000000, 0.186908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 35 coordinates: [ 0.436908970000000, 0.813091030000000, 0.186908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 36 coordinates: [ 0.936908970000000, 0.813091030000000, 0.186908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 37 coordinates: [ 0.436908970000000, 0.313091030000000, 0.686908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 38 coordinates: [ 0.936908970000000, 0.313091030000000, 0.686908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 39 coordinates: [ 0.436908970000000, 0.813091030000000, 0.686908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 40 coordinates: [ 0.936908970000000, 0.813091030000000, 0.686908970000000 ] mass: 190.230000 reduced_to: 33 - symbol: Os # 41 coordinates: [ 0.313091030000000, 0.186908970000000, 0.436908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 42 coordinates: [ 0.813091030000000, 0.186908970000000, 0.436908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 43 coordinates: [ 0.313091030000000, 0.686908970000000, 0.436908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 44 coordinates: [ 0.813091030000000, 0.686908970000000, 0.436908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 45 coordinates: [ 0.313091030000000, 0.186908970000000, 0.936908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 46 coordinates: [ 0.813091030000000, 0.186908970000000, 0.936908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 47 coordinates: [ 0.313091030000000, 0.686908970000000, 0.936908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 48 coordinates: [ 0.813091030000000, 0.686908970000000, 0.936908970000000 ] mass: 190.230000 reduced_to: 41 - symbol: Os # 49 coordinates: [ 0.186908970000000, 0.436908970000000, 0.313091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 50 coordinates: [ 0.686908970000000, 0.436908970000000, 0.313091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 51 coordinates: [ 0.186908970000000, 0.936908970000000, 0.313091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 52 coordinates: [ 0.686908970000000, 0.936908970000000, 0.313091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 53 coordinates: [ 0.186908970000000, 0.436908970000000, 0.813091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 54 coordinates: [ 0.686908970000000, 0.436908970000000, 0.813091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 55 coordinates: [ 0.186908970000000, 0.936908970000000, 0.813091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 56 coordinates: [ 0.686908970000000, 0.936908970000000, 0.813091030000000 ] mass: 190.230000 reduced_to: 49 - symbol: Os # 57 coordinates: [ 0.063091030000000, 0.063091030000000, 0.063091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 58 coordinates: [ 0.563091030000000, 0.063091030000000, 0.063091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 59 coordinates: [ 0.063091030000000, 0.563091030000000, 0.063091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 60 coordinates: [ 0.563091030000000, 0.563091030000000, 0.063091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 61 coordinates: [ 0.063091030000000, 0.063091030000000, 0.563091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 62 coordinates: [ 0.563091030000000, 0.063091030000000, 0.563091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 63 coordinates: [ 0.063091030000000, 0.563091030000000, 0.563091030000000 ] mass: 190.230000 reduced_to: 57 - symbol: Os # 64 coordinates: [ 0.563091030000000, 0.563091030000000, 0.563091030000000 ] mass: 190.230000 reduced_to: 57born_effective_charge:- # 1 (Si) - [ 4.303014040000000, -0.394429680000000, 0.052108670000000 ] - [ -0.052108670000000, 4.303014040000000, -0.394429680000000 ] - [ 0.394429680000000, -0.052108670000000, 4.303014030000000 ]- # 2 (Si) - [ 4.303014040000000, -0.394429680000000, -0.052108670000000 ] - [ -0.052108670000000, 4.303014040000000, 0.394429680000000 ] - [ -0.394429680000000, 0.052108670000000, 4.303014030000000 ]- # 3 (Si) - [ 4.303014040000000, 0.394429680000000, -0.052108670000000 ] - [ 0.052108670000000, 4.303014040000000, -0.394429680000000 ] - [ -0.394429680000000, -0.052108670000000, 4.303014030000000 ]- # 4 (Si) - [ 4.303014040000000, 0.394429680000000, 0.052108670000000 ] - [ 0.052108670000000, 4.303014040000000, 0.394429680000000 ] - [ 0.394429680000000, 0.052108670000000, 4.303014030000000 ]- # 5 (Os) - [ -4.303014040000000, 0.026007010000000, 0.333439470000000 ] - [ -0.333439470000000, -4.303014040000000, 0.026007010000000 ] - [ -0.026007010000000, -0.333439470000000, -4.303014040000000 ]- # 6 (Os) - [ -4.303014040000000, 0.026007010000000, -0.333439470000000 ] - [ -0.333439470000000, -4.303014040000000, -0.026007010000000 ] - [ 0.026007010000000, 0.333439470000000, -4.303014040000000 ]- # 7 (Os) - [ -4.303014040000000, -0.026007010000000, -0.333439470000000 ] - [ 0.333439470000000, -4.303014040000000, 0.026007010000000 ] - [ 0.026007010000000, -0.333439470000000, -4.303014040000000 ]- # 8 (Os) - [ -4.303014040000000, -0.026007010000000, 0.333439470000000 ] - [ 0.333439470000000, -4.303014040000000, -0.026007010000000 ] - [ -0.026007010000000, 0.333439470000000, -4.303014040000000 ]dielectric_constant: - [ 25.809139869999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 25.809139869999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 25.809139869999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1428645800000000, 0.0406007900000000, -0.0412664700000000 ] - [ 0.0068301100000000, 0.0003962900000000, 0.0001551400000000 ] - [ -0.0020264000000000, -0.0001712800000000, -0.0002877000000000 ] - [ 0.0005382400000000, 0.0002614500000000, -0.0004092500000000 ] - [ -0.0009721600000000, 0.0002819200000000, -0.0004041200000000 ] - [ 0.0005691600000000, 0.0000303100000000, -0.0002590600000000 ] - [ -0.0003716600000000, 0.0004119900000000, -0.0000315400000000 ] - [ -0.0002926100000000, 0.0002972200000000, -0.0002962100000000 ] - 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[ 0.0572305100000000, 0.0049035600000000, 0.0192853000000000 ] - [ 0.0027252000000000, 0.0045493000000000, 0.0032694900000000 ] - [ 0.0005374300000000, -0.0003762200000000, 0.0002187300000000 ] - [ -0.0000922000000000, -0.0002839300000000, 0.0005163900000000 ] - [ 0.0004762100000000, -0.0000283200000000, 0.0005474500000000 ] - [ -0.0009873500000000, -0.0002927900000000, -0.0023016200000000 ] - [ 0.0000802800000000, -0.0001227700000000, 0.0001330800000000 ] - [ 0.0001267700000000, -0.0001676200000000, 0.0001056300000000 ] - [ 0.0028045700000000, 0.0010585900000000, 0.0020500200000000 ] - [ -0.0018496800000000, 0.0003583800000000, -0.0008822700000000 ] - [ 0.0136162500000000, -0.0226950400000000, -0.0004908500000000 ] - [ -0.0009020400000000, -0.0028903300000000, -0.0009032900000000 ] - [ 0.0008659800000000, 0.0000428900000000, -0.0002493100000000 ] - [ -0.0006679300000000, -0.0000095900000000, 0.0000674700000000 ] - [ 0.0000496700000000, -0.0004414000000000, 0.0005430000000000 ] - [ -0.0004081100000000, -0.0003669200000000, 0.0001243000000000 ] - [ 0.0034989500000000, 0.0013934000000000, 0.0010491000000000 ] - [ -0.0001031300000000, -0.0001176300000000, 0.0008279400000000 ] - [ 0.0029703400000000, 0.0025122200000000, -0.0007477100000000 ] - [ -0.0004758600000000, -0.0003473300000000, 0.0003359800000000 ] - [ 0.0078948400000000, 0.0011492400000000, -0.0064190600000000 ] - [ -0.0030175800000000, -0.0007661800000000, 0.0000357000000000 ] - [ 0.0014680100000000, 0.0000953900000000, -0.0012401400000000 ] - [ -0.0007136600000000, 0.0002431800000000, 0.0012145800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1406840200000000, -0.0407517600000000, 0.0401040500000000 ] - [ -0.0074950300000000, 0.0002487700000000, -0.0008390800000000 ] - [ 0.0013587000000000, 0.0008231700000000, -0.0003613700000000 ] - [ -0.0011931800000000, 0.0003891000000000, -0.0002435200000000 ] - [ 0.0003224700000000, 0.0003554400000000, -0.0002565400000000 ] - [ -0.0012198400000000, 0.0006192400000000, -0.0003866100000000 ] - 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