# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b0fe1e1-6ac9-4f6f-820f-ac913e230a61/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 As2Pb8O13 / C2/m (12) / materials id 31107](https://mdr.nims.go.jp/datasets/1411d0ea-5c2b-49d8-ba5e-9200393fa7e0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.414594995000000, -5.218323785000000, -0.034458595000000 ] # a - [ 5.414594995000000, 5.218323785000000, -0.034458595000000 ] # b - [ -2.085172810000000, 0.000000000000000, 14.453935500000000 ] # c points: - symbol: As # 1 coordinates: [ 0.843970280000000, 0.843970280000000, 0.405706270000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.252991280000000, 0.747008720000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.747008720000000, 0.252991280000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.156029720000000, 0.156029720000000, 0.594293730000000 ] mass: 74.921600 - symbol: Pb # 5 coordinates: [ 0.738016610000000, 0.738016610000000, 0.983350850000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.433474060000000, 0.433474060000000, 0.783660910000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.666605240000000, 0.156683100000000, 0.594210940000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.843316900000000, 0.333394760000000, 0.405789060000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.261983390000000, 0.261983390000000, 0.016649150000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.926200080000000, 0.926200080000000, 0.800462540000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.454867590000000, 0.926922350000000, 0.795120930000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.333394760000000, 0.843316900000000, 0.405789060000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.566525940000000, 0.566525940000000, 0.216339090000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.073077650000000, 0.545132410000000, 0.204879070000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.665824710000000, 0.665824710000000, 0.617493910000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.334175290000000, 0.334175290000000, 0.382506090000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.926922350000000, 0.454867590000000, 0.795120930000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.545132410000000, 0.073077650000000, 0.204879070000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.073799920000000, 0.073799920000000, 0.199537460000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.156683100000000, 0.666605240000000, 0.594210940000000 ] mass: 207.200000 - symbol: O # 21 coordinates: [ 0.963744920000000, 0.232323360000000, 0.639569570000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.730874430000000, 0.053002010000000, 0.933550580000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.133595160000000, 0.133595160000000, 0.476763940000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.955487470000000, 0.669309430000000, 0.694994970000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.686592020000000, 0.686592020000000, 0.369555950000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.946997990000000, 0.269125570000000, 0.066449420000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.767676640000000, 0.036255080000000, 0.360430430000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.580704280000000, 0.275690660000000, 0.071863700000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.273800840000000, 0.273800840000000, 0.167987340000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.672579010000000, 0.392960090000000, 0.706580130000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.327420990000000, 0.607039910000000, 0.293419870000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.607039910000000, 0.327420990000000, 0.293419870000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.330690570000000, 0.044512530000000, 0.305005030000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.044512530000000, 0.330690570000000, 0.305005030000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.275690660000000, 0.580704280000000, 0.071863700000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.313407980000000, 0.313407980000000, 0.630444050000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.866404840000000, 0.866404840000000, 0.523236060000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.669309430000000, 0.955487470000000, 0.694994970000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.726199160000000, 0.726199160000000, 0.832012660000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.232323360000000, 0.963744920000000, 0.639569570000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.036255080000000, 0.767676640000000, 0.360430430000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.392960090000000, 0.672579010000000, 0.706580130000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.419295720000000, 0.724309340000000, 0.928136300000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.269125570000000, 0.946997990000000, 0.066449420000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.724309340000000, 0.419295720000000, 0.928136300000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.053002010000000, 0.730874430000000, 0.933550580000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.092427867587522, -0.095816208537547, 0.013333951599534 ] # a* - [ 0.092427867587522, 0.095816208537547, 0.013333951599534 ] # b* - [ 0.000440701351672, 0.000000000000000, 0.069248886469421 ] # c*unit_cell: lattice: - [ 10.829189990000000, 0.000000000000000, -0.068917190000000 ] # a - [ 0.000000000000000, 10.436647570000000, 0.000000000000000 ] # b - [ -2.085172810000000, 0.000000000000000, 14.453935500000000 ] # c points: - symbol: As # 1 coordinates: [ 0.343970280000000, 0.500000000000000, 0.405706270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.000000000000000, 0.747008720000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.252991280000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.656029720000000, 0.500000000000000, 0.594293730000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.843970280000000, 0.000000000000000, 0.405706270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.500000000000000, 0.247008720000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.752991280000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 8 coordinates: [ 0.156029720000000, 0.000000000000000, 0.594293730000000 ] mass: 74.921600 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.238016610000000, 0.500000000000000, 0.983350850000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.933474060000000, 0.500000000000000, 0.783660910000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.911644170000000, 0.245038930000000, 0.594210940000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.088355830000000, 0.245038930000000, 0.405789060000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.761983390000000, 0.500000000000000, 0.016649150000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.426200080000000, 0.500000000000000, 0.800462540000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.190894970000000, 0.736027380000000, 0.795120930000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.088355830000000, 0.754961070000000, 0.405789060000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.066525940000000, 0.500000000000000, 0.216339090000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.809105030000000, 0.736027380000000, 0.204879070000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.165824710000000, 0.500000000000000, 0.617493910000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.834175290000000, 0.500000000000000, 0.382506090000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.190894970000000, 0.263972620000000, 0.795120930000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.809105030000000, 0.263972620000000, 0.204879070000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.573799920000000, 0.500000000000000, 0.199537460000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.911644170000000, 0.754961070000000, 0.594210940000000 ] mass: 207.200000 reduced_to: 24 - 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symbol: Pb # 34 coordinates: [ 0.309105030000000, 0.236027380000000, 0.204879070000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 35 coordinates: [ 0.665824710000000, 0.000000000000000, 0.617493910000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 36 coordinates: [ 0.334175290000000, 0.000000000000000, 0.382506090000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 37 coordinates: [ 0.690894970000000, 0.763972620000000, 0.795120930000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 38 coordinates: [ 0.309105030000000, 0.763972620000000, 0.204879070000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 39 coordinates: [ 0.073799920000000, 0.000000000000000, 0.199537460000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 40 coordinates: [ 0.411644170000000, 0.254961070000000, 0.594210940000000 ] mass: 207.200000 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.098034140000000, 0.134289220000000, 0.639569570000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.891938220000000, 0.161063790000000, 0.933550580000000 ] mass: 15.999400 reduced_to: 42 - 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symbol: O # 70 coordinates: [ 0.812398450000000, 0.856910980000000, 0.694994970000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 71 coordinates: [ 0.686592020000000, 0.000000000000000, 0.369555950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.608061780000000, 0.661063790000000, 0.066449420000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.401965860000000, 0.634289220000000, 0.360430430000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 74 coordinates: [ 0.428197470000000, 0.847493190000000, 0.071863700000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 75 coordinates: [ 0.273800840000000, 0.000000000000000, 0.167987340000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.532769550000000, 0.860190540000000, 0.706580130000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 77 coordinates: [ 0.467230450000000, 0.139809460000000, 0.293419870000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 78 coordinates: [ 0.467230450000000, 0.860190540000000, 0.293419870000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 79 coordinates: [ 0.187601550000000, 0.856910980000000, 0.305005030000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.187601550000000, 0.143089020000000, 0.305005030000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 81 coordinates: [ 0.428197470000000, 0.152506810000000, 0.071863700000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.313407980000000, 0.000000000000000, 0.630444050000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 83 coordinates: [ 0.866404840000000, 0.000000000000000, 0.523236060000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.812398450000000, 0.143089020000000, 0.694994970000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 85 coordinates: [ 0.726199160000000, 0.000000000000000, 0.832012660000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 86 coordinates: [ 0.598034140000000, 0.365710780000000, 0.639569570000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 87 coordinates: [ 0.401965860000000, 0.365710780000000, 0.360430430000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.532769550000000, 0.139809460000000, 0.706580130000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 89 coordinates: [ 0.571802530000000, 0.152506810000000, 0.928136300000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 90 coordinates: [ 0.608061780000000, 0.338936210000000, 0.066449420000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 91 coordinates: [ 0.571802530000000, 0.847493190000000, 0.928136300000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.391938220000000, 0.338936210000000, 0.933550580000000 ] mass: 15.999400 reduced_to: 66supercell: lattice: - [ 10.829189990000000, 0.000000000000000, -0.068917190000000 ] # a - [ 0.000000000000000, 10.436647570000000, 0.000000000000000 ] # b - [ -2.085172810000000, 0.000000000000000, 14.453935500000000 ] # c points: - symbol: As # 1 coordinates: [ 0.343970280000000, 0.500000000000000, 0.405706270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.000000000000000, 0.747008720000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.252991280000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.656029720000000, 0.500000000000000, 0.594293730000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.843970280000000, 0.000000000000000, 0.405706270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 6 coordinates: [ 0.500000000000000, 0.247008720000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 7 coordinates: [ 0.500000000000000, 0.752991280000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 8 coordinates: [ 0.156029720000000, 0.000000000000000, 0.594293730000000 ] mass: 74.921600 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.238016610000000, 0.500000000000000, 0.983350850000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.933474060000000, 0.500000000000000, 0.783660910000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.911644170000000, 0.245038930000000, 0.594210940000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.088355830000000, 0.245038930000000, 0.405789060000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.761983390000000, 0.500000000000000, 0.016649150000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.426200080000000, 0.500000000000000, 0.800462540000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.190894970000000, 0.736027380000000, 0.795120930000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.088355830000000, 0.754961070000000, 0.405789060000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.066525940000000, 0.500000000000000, 0.216339090000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.809105030000000, 0.736027380000000, 0.204879070000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.165824710000000, 0.500000000000000, 0.617493910000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.834175290000000, 0.500000000000000, 0.382506090000000 ] mass: 207.200000 reduced_to: 20 - 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