# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/59e6c2a7-b04d-4c34-b39b-b131dc5feeec/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 CsAg2AsS3 / P2_1/c (14) / materials id 866615](https://mdr.nims.go.jp/datasets/f2488d1d-6965-41d1-821a-40809e54d003) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.882923910000001, 0.000000000000000, 0.169438000000000 ] # a - [ 0.000000000000000, 8.235693449999999, 0.000000000000000 ] # b - [ -2.745826490000000, 0.000000000000000, 8.710626680000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.081645810000000, 0.068492970000000, 0.750275760000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.918354190000000, 0.568492970000000, 0.749724240000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.918354190000000, 0.931507030000000, 0.249724240000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.081645810000000, 0.431507030000000, 0.250275760000000 ] mass: 132.905452 - symbol: Ag # 5 coordinates: [ 0.446185400000000, 0.238414000000000, 0.066175130000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.553814600000000, 0.738414000000000, 0.433824870000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.553814600000000, 0.761586000000000, 0.933824870000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.446185400000000, 0.261586000000000, 0.566175130000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.673170700000000, 0.024001120000000, 0.785613040000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.326829300000000, 0.524001120000000, 0.714386960000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.326829300000000, 0.975998880000000, 0.214386960000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.673170700000000, 0.475998880000000, 0.285613040000000 ] mass: 107.868200 - symbol: As # 13 coordinates: [ 0.347523650000000, 0.863685550000000, 0.553775070000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.652476350000000, 0.363685550000000, 0.946224930000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.652476350000000, 0.136314450000000, 0.446224930000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.347523650000000, 0.636314450000000, 0.053775070000000 ] mass: 74.921600 - symbol: S # 17 coordinates: [ 0.429503020000000, 0.987536760000000, 0.791040540000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.570496980000000, 0.487536760000000, 0.708959460000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.570496980000000, 0.012463240000000, 0.208959460000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.429503020000000, 0.512463240000000, 0.291040540000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.841094620000000, 0.219210990000000, 0.939284110000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.158905380000000, 0.719210990000000, 0.560715890000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.158905380000000, 0.780789010000000, 0.060715890000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.841094620000000, 0.280789010000000, 0.439284110000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.248240970000000, 0.096641470000000, 0.431002060000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.751759030000000, 0.596641470000000, 0.068997940000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.751759030000000, 0.903358530000000, 0.568997940000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.248240970000000, 0.403358530000000, 0.931002060000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100640725384764, 0.000000000000000, 0.031724694432008 ] # a* - [ 0.000000000000000, 0.121422683599278, 0.000000000000000 ] # b* - [ -0.001957650563409, 0.000000000000000, 0.114185197892654 ] # c*unit_cell: lattice: - [ 9.882923910000001, 0.000000000000000, 0.169438000000000 ] # a - [ 0.000000000000000, 8.235693449999999, 0.000000000000000 ] # b - [ -2.745826490000000, 0.000000000000000, 8.710626680000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.081645810000000, 0.068492970000000, 0.750275760000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.918354190000000, 0.568492970000000, 0.749724240000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.918354190000000, 0.931507030000000, 0.249724240000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.081645810000000, 0.431507030000000, 0.250275760000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.446185400000000, 0.238414000000000, 0.066175130000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.553814600000000, 0.738414000000000, 0.433824870000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.553814600000000, 0.761586000000000, 0.933824870000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.446185400000000, 0.261586000000000, 0.566175130000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.673170700000000, 0.024001120000000, 0.785613040000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.326829300000000, 0.524001120000000, 0.714386960000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.326829300000000, 0.975998880000000, 0.214386960000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.673170700000000, 0.475998880000000, 0.285613040000000 ] mass: 107.868200 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.347523650000000, 0.863685550000000, 0.553775070000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.652476350000000, 0.363685550000000, 0.946224930000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.652476350000000, 0.136314450000000, 0.446224930000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.347523650000000, 0.636314450000000, 0.053775070000000 ] mass: 74.921600 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.429503020000000, 0.987536760000000, 0.791040540000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.570496980000000, 0.487536760000000, 0.708959460000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.570496980000000, 0.012463240000000, 0.208959460000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.429503020000000, 0.512463240000000, 0.291040540000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.841094620000000, 0.219210990000000, 0.939284110000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.158905380000000, 0.719210990000000, 0.560715890000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.158905380000000, 0.780789010000000, 0.060715890000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.841094620000000, 0.280789010000000, 0.439284110000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.248240970000000, 0.096641470000000, 0.431002060000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.751759030000000, 0.596641470000000, 0.068997940000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.751759030000000, 0.903358530000000, 0.568997940000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.248240970000000, 0.403358530000000, 0.931002060000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 9.882923910000001, 0.000000000000000, 0.169438000000000 ] # a - [ 0.000000000000000, 16.471386899999999, 0.000000000000000 ] # b - [ -5.491652980000000, 0.000000000000000, 17.421253360000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.081645810000000, 0.034246485000000, 0.375137880000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.081645810000000, 0.534246485000000, 0.375137880000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.081645810000000, 0.034246485000000, 0.875137880000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.081645810000000, 0.534246485000000, 0.875137880000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.918354190000000, 0.284246485000000, 0.374862120000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.918354190000000, 0.784246485000000, 0.374862120000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.918354190000000, 0.284246485000000, 0.874862120000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.918354190000000, 0.784246485000000, 0.874862120000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.918354190000000, 0.465753515000000, 0.124862120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.918354190000000, 0.965753515000000, 0.124862120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.918354190000000, 0.465753515000000, 0.624862120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.918354190000000, 0.965753515000000, 0.624862120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.081645810000000, 0.215753515000000, 0.125137880000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.081645810000000, 0.715753515000000, 0.125137880000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.081645810000000, 0.215753515000000, 0.625137880000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.081645810000000, 0.715753515000000, 0.625137880000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.446185400000000, 0.119207000000000, 0.033087565000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.446185400000000, 0.619207000000000, 0.033087565000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.446185400000000, 0.119207000000000, 0.533087565000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.446185400000000, 0.619207000000000, 0.533087565000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.553814600000000, 0.369207000000000, 0.216912435000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.553814600000000, 0.869207000000000, 0.216912435000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.553814600000000, 0.369207000000000, 0.716912435000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.553814600000000, 0.869207000000000, 0.716912435000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.553814600000000, 0.380793000000000, 0.466912435000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.553814600000000, 0.880793000000000, 0.466912435000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.553814600000000, 0.380793000000000, 0.966912435000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.553814600000000, 0.880793000000000, 0.966912435000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.446185400000000, 0.130793000000000, 0.283087565000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.446185400000000, 0.630793000000000, 0.283087565000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.446185400000000, 0.130793000000000, 0.783087565000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 32 coordinates: [ 0.446185400000000, 0.630793000000000, 0.783087565000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 33 coordinates: [ 0.673170700000000, 0.012000560000000, 0.392806520000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.673170700000000, 0.512000560000000, 0.392806520000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.673170700000000, 0.012000560000000, 0.892806520000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.673170700000000, 0.512000560000000, 0.892806520000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.326829300000000, 0.262000560000000, 0.357193480000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.326829300000000, 0.762000560000000, 0.357193480000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.326829300000000, 0.262000560000000, 0.857193480000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.326829300000000, 0.762000560000000, 0.857193480000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.326829300000000, 0.487999440000000, 0.107193480000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.326829300000000, 0.987999440000000, 0.107193480000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.326829300000000, 0.487999440000000, 0.607193480000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.326829300000000, 0.987999440000000, 0.607193480000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.673170700000000, 0.237999440000000, 0.142806520000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 46 coordinates: [ 0.673170700000000, 0.737999440000000, 0.142806520000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 47 coordinates: [ 0.673170700000000, 0.237999440000000, 0.642806520000000 ] mass: 107.868200 reduced_to: 45 - symbol: Ag # 48 coordinates: [ 0.673170700000000, 0.737999440000000, 0.642806520000000 ] mass: 107.868200 reduced_to: 45 - symbol: As # 49 coordinates: [ 0.347523650000000, 0.431842775000000, 0.276887535000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.347523650000000, 0.931842775000000, 0.276887535000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.347523650000000, 0.431842775000000, 0.776887535000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.347523650000000, 0.931842775000000, 0.776887535000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.652476350000000, 0.181842775000000, 0.473112465000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.652476350000000, 0.681842775000000, 0.473112465000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.652476350000000, 0.181842775000000, 0.973112465000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.652476350000000, 0.681842775000000, 0.973112465000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.652476350000000, 0.068157225000000, 0.223112465000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.652476350000000, 0.568157225000000, 0.223112465000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.652476350000000, 0.068157225000000, 0.723112465000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.652476350000000, 0.568157225000000, 0.723112465000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.347523650000000, 0.318157225000000, 0.026887535000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.347523650000000, 0.818157225000000, 0.026887535000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.347523650000000, 0.318157225000000, 0.526887535000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.347523650000000, 0.818157225000000, 0.526887535000000 ] mass: 74.921600 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.429503020000000, 0.493768380000000, 0.395520270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.429503020000000, 0.993768380000000, 0.395520270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.429503020000000, 0.493768380000000, 0.895520270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.429503020000000, 0.993768380000000, 0.895520270000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.570496980000000, 0.243768380000000, 0.354479730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.570496980000000, 0.743768380000000, 0.354479730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.570496980000000, 0.243768380000000, 0.854479730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.570496980000000, 0.743768380000000, 0.854479730000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.570496980000000, 0.006231620000000, 0.104479730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.570496980000000, 0.506231620000000, 0.104479730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.570496980000000, 0.006231620000000, 0.604479730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.570496980000000, 0.506231620000000, 0.604479730000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.429503020000000, 0.256231620000000, 0.145520270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.429503020000000, 0.756231620000000, 0.145520270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.429503020000000, 0.256231620000000, 0.645520270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.429503020000000, 0.756231620000000, 0.645520270000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.841094620000000, 0.109605495000000, 0.469642055000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.841094620000000, 0.609605495000000, 0.469642055000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.841094620000000, 0.109605495000000, 0.969642055000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.841094620000000, 0.609605495000000, 0.969642055000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.158905380000000, 0.359605495000000, 0.280357945000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.158905380000000, 0.859605495000000, 0.280357945000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.158905380000000, 0.359605495000000, 0.780357945000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.158905380000000, 0.859605495000000, 0.780357945000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.158905380000000, 0.390394505000000, 0.030357945000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.158905380000000, 0.890394505000000, 0.030357945000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.158905380000000, 0.390394505000000, 0.530357945000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.158905380000000, 0.890394505000000, 0.530357945000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.841094620000000, 0.140394505000000, 0.219642055000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.841094620000000, 0.640394505000000, 0.219642055000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.841094620000000, 0.140394505000000, 0.719642055000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.841094620000000, 0.640394505000000, 0.719642055000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.248240970000000, 0.048320735000000, 0.215501030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.248240970000000, 0.548320735000000, 0.215501030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.248240970000000, 0.048320735000000, 0.715501030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.248240970000000, 0.548320735000000, 0.715501030000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.751759030000000, 0.298320735000000, 0.034498970000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.751759030000000, 0.798320735000000, 0.034498970000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.751759030000000, 0.298320735000000, 0.534498970000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.751759030000000, 0.798320735000000, 0.534498970000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.751759030000000, 0.451679265000000, 0.284498970000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.751759030000000, 0.951679265000000, 0.284498970000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.751759030000000, 0.451679265000000, 0.784498970000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.751759030000000, 0.951679265000000, 0.784498970000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.248240970000000, 0.201679265000000, 0.465501030000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.248240970000000, 0.701679265000000, 0.465501030000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.248240970000000, 0.201679265000000, 0.965501030000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.248240970000000, 0.701679265000000, 0.965501030000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.968159640000000, -0.285393410000000, 0.219451730000000 ] - [ -0.191801860000000, 1.263405270000000, 0.128540560000000 ] - [ 0.236528390000000, 0.056800470000000, 1.316653920000000 ]- # 2 (Cs) - [ 1.968159640000000, 0.285393410000000, 0.219451730000000 ] - [ 0.191801860000000, 1.263405270000000, -0.128540560000000 ] - [ 0.236528390000000, -0.056800470000000, 1.316653920000000 ]- # 3 (Cs) - [ 1.968159640000000, -0.285393410000000, 0.219451730000000 ] - [ -0.191801860000000, 1.263405270000000, 0.128540560000000 ] - [ 0.236528390000000, 0.056800470000000, 1.316653920000000 ]- # 4 (Cs) - [ 1.968159640000000, 0.285393410000000, 0.219451730000000 ] - [ 0.191801860000000, 1.263405270000000, -0.128540560000000 ] - [ 0.236528390000000, -0.056800470000000, 1.316653920000000 ]- # 5 (Ag) - [ 0.332819590000000, -0.152475160000000, -0.172613520000000 ] - [ -0.328472630000000, 0.950170050000000, 0.190377810000000 ] - [ -0.103215190000000, -0.084718490000000, 0.802867050000000 ]- # 6 (Ag) - [ 0.332819590000000, 0.152475160000000, -0.172613520000000 ] - [ 0.328472630000000, 0.950170050000000, -0.190377810000000 ] - [ -0.103215190000000, 0.084718490000000, 0.802867050000000 ]- # 7 (Ag) - [ 0.332819590000000, -0.152475160000000, -0.172613520000000 ] - [ -0.328472630000000, 0.950170050000000, 0.190377810000000 ] - [ -0.103215190000000, -0.084718490000000, 0.802867050000000 ]- # 8 (Ag) - [ 0.332819590000000, 0.152475160000000, -0.172613520000000 ] - [ 0.328472630000000, 0.950170050000000, -0.190377810000000 ] - [ -0.103215190000000, 0.084718490000000, 0.802867050000000 ]- # 9 (Ag) - [ 0.507639250000000, 0.154236490000000, -0.200907850000000 ] - [ 0.474562310000000, 0.476804180000000, 0.112463010000000 ] - [ -0.287172350000000, 0.253942160000000, 0.586771100000000 ]- # 10 (Ag) - [ 0.507639250000000, -0.154236490000000, -0.200907850000000 ] - [ -0.474562310000000, 0.476804180000000, -0.112463010000000 ] - [ -0.287172350000000, -0.253942160000000, 0.586771100000000 ]- # 11 (Ag) - [ 0.507639250000000, 0.154236490000000, -0.200907850000000 ] - [ 0.474562310000000, 0.476804180000000, 0.112463010000000 ] - [ -0.287172350000000, 0.253942160000000, 0.586771100000000 ]- # 12 (Ag) - [ 0.507639250000000, -0.154236490000000, -0.200907850000000 ] - [ -0.474562310000000, 0.476804180000000, -0.112463010000000 ] - [ -0.287172350000000, -0.253942160000000, 0.586771100000000 ]- # 13 (As) - [ 1.362403970000000, 0.766905130000000, 0.135684830000000 ] - [ 0.956784090000000, 2.817281030000000, -0.449579950000000 ] - [ -0.018641750000000, -0.399866510000000, 2.097827660000000 ]- # 14 (As) - [ 1.362403970000000, -0.766905130000000, 0.135684830000000 ] - [ -0.956784090000000, 2.817281030000000, 0.449579950000000 ] - [ -0.018641750000000, 0.399866510000000, 2.097827660000000 ]- # 15 (As) - [ 1.362403970000000, 0.766905130000000, 0.135684830000000 ] - [ 0.956784090000000, 2.817281030000000, -0.449579950000000 ] - 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