# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3aee50ca-ca06-4223-80ae-82faaeb3f565/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 Cs2GaSb2 / Pnma (62) / materials id 29372](https://mdr.nims.go.jp/datasets/183f4701-03ff-46cb-bfd6-161088637ddd) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 17.978080120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.998899150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.403310990000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.422323780000000, 0.250000000000000, 0.608645210000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.077676220000000, 0.750000000000000, 0.108645210000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.922323780000000, 0.250000000000000, 0.891354790000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.921495580000000, 0.250000000000000, 0.360053660000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.578504420000000, 0.750000000000000, 0.860053660000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.078504420000000, 0.750000000000000, 0.639946340000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.421495580000000, 0.250000000000000, 0.139946340000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.577676220000000, 0.750000000000000, 0.391354790000000 ] mass: 69.723000 - symbol: Sb # 9 coordinates: [ 0.281069900000000, 0.250000000000000, 0.202505120000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.986425940000000, 0.750000000000000, 0.873203870000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.486425940000000, 0.750000000000000, 0.626796130000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.513574060000000, 0.250000000000000, 0.373203870000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.781763520000000, 0.250000000000000, 0.954581950000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.718236480000000, 0.750000000000000, 0.454581950000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.218236480000000, 0.750000000000000, 0.045418050000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.281763520000000, 0.250000000000000, 0.545418050000000 ] mass: 121.760000 - symbol: Sb # 17 coordinates: [ 0.218930100000000, 0.750000000000000, 0.702505120000000 ] mass: 121.760000 - symbol: Sb # 18 coordinates: [ 0.718930100000000, 0.750000000000000, 0.797494880000000 ] mass: 121.760000 - symbol: Sb # 19 coordinates: [ 0.781069900000000, 0.250000000000000, 0.297494880000000 ] mass: 121.760000 - symbol: Sb # 20 coordinates: [ 0.496042930000000, 0.250000000000000, 0.875112390000000 ] mass: 121.760000 - symbol: Sb # 21 coordinates: [ 0.996042930000000, 0.250000000000000, 0.624887610000000 ] mass: 121.760000 - symbol: Sb # 22 coordinates: [ 0.503957070000000, 0.750000000000000, 0.124887610000000 ] mass: 121.760000 - symbol: Sb # 23 coordinates: [ 0.013574060000000, 0.250000000000000, 0.126796130000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.003957070000000, 0.750000000000000, 0.375112390000000 ] mass: 121.760000 - symbol: Cs # 25 coordinates: [ 0.365056350000000, 0.946406050000000, 0.369349500000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.134943650000000, 0.053593950000000, 0.869349500000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.634943650000000, 0.446406050000000, 0.630650500000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.865056350000000, 0.553593950000000, 0.130650500000000 ] mass: 132.905452 - symbol: Cs # 29 coordinates: [ 0.634943650000000, 0.053593950000000, 0.630650500000000 ] mass: 132.905452 - symbol: Cs # 30 coordinates: [ 0.865056350000000, 0.946406050000000, 0.130650500000000 ] mass: 132.905452 - symbol: Cs # 31 coordinates: [ 0.365056350000000, 0.553593950000000, 0.369349500000000 ] mass: 132.905452 - symbol: Cs # 32 coordinates: [ 0.134943650000000, 0.446406050000000, 0.869349500000000 ] mass: 132.905452 - symbol: Cs # 33 coordinates: [ 0.370655600000000, 0.965969590000000, 0.877740900000000 ] mass: 132.905452 - symbol: Cs # 34 coordinates: [ 0.129344400000000, 0.034030410000000, 0.377740900000000 ] mass: 132.905452 - symbol: Cs # 35 coordinates: [ 0.629344400000000, 0.465969590000000, 0.122259100000000 ] mass: 132.905452 - symbol: Cs # 36 coordinates: [ 0.870655600000000, 0.534030410000000, 0.622259100000000 ] mass: 132.905452 - symbol: Cs # 37 coordinates: [ 0.629344400000000, 0.034030410000000, 0.122259100000000 ] mass: 132.905452 - symbol: Cs # 38 coordinates: [ 0.870655600000000, 0.965969590000000, 0.622259100000000 ] mass: 132.905452 - symbol: Cs # 39 coordinates: [ 0.370655600000000, 0.534030410000000, 0.877740900000000 ] mass: 132.905452 - symbol: Cs # 40 coordinates: [ 0.129344400000000, 0.465969590000000, 0.377740900000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.055623291993650, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.090918189753563, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119000713074883 ] # c*unit_cell: lattice: - [ 17.978080120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.998899150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.403310990000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.422323780000000, 0.250000000000000, 0.608645210000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.077676220000000, 0.750000000000000, 0.108645210000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.922323780000000, 0.250000000000000, 0.891354790000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.921495580000000, 0.250000000000000, 0.360053660000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.578504420000000, 0.750000000000000, 0.860053660000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.078504420000000, 0.750000000000000, 0.639946340000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.421495580000000, 0.250000000000000, 0.139946340000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.577676220000000, 0.750000000000000, 0.391354790000000 ] mass: 69.723000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.281069900000000, 0.250000000000000, 0.202505120000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.986425940000000, 0.750000000000000, 0.873203870000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.486425940000000, 0.750000000000000, 0.626796130000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.513574060000000, 0.250000000000000, 0.373203870000000 ] mass: 121.760000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.781763520000000, 0.250000000000000, 0.954581950000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.718236480000000, 0.750000000000000, 0.454581950000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.218236480000000, 0.750000000000000, 0.045418050000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.281763520000000, 0.250000000000000, 0.545418050000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.218930100000000, 0.750000000000000, 0.702505120000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.718930100000000, 0.750000000000000, 0.797494880000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.781069900000000, 0.250000000000000, 0.297494880000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.496042930000000, 0.250000000000000, 0.875112390000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.996042930000000, 0.250000000000000, 0.624887610000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.503957070000000, 0.750000000000000, 0.124887610000000 ] mass: 121.760000 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.013574060000000, 0.250000000000000, 0.126796130000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.003957070000000, 0.750000000000000, 0.375112390000000 ] mass: 121.760000 reduced_to: 24 - symbol: Cs # 25 coordinates: [ 0.365056350000000, 0.946406050000000, 0.369349500000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.134943650000000, 0.053593950000000, 0.869349500000000 ] mass: 132.905452 reduced_to: 26 - symbol: Cs # 27 coordinates: [ 0.634943650000000, 0.446406050000000, 0.630650500000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.865056350000000, 0.553593950000000, 0.130650500000000 ] mass: 132.905452 reduced_to: 28 - symbol: Cs # 29 coordinates: [ 0.634943650000000, 0.053593950000000, 0.630650500000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.865056350000000, 0.946406050000000, 0.130650500000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.365056350000000, 0.553593950000000, 0.369349500000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.134943650000000, 0.446406050000000, 0.869349500000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 33 coordinates: [ 0.370655600000000, 0.965969590000000, 0.877740900000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.129344400000000, 0.034030410000000, 0.377740900000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.629344400000000, 0.465969590000000, 0.122259100000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.870655600000000, 0.534030410000000, 0.622259100000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.629344400000000, 0.034030410000000, 0.122259100000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.870655600000000, 0.965969590000000, 0.622259100000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.370655600000000, 0.534030410000000, 0.877740900000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.129344400000000, 0.465969590000000, 0.377740900000000 ] mass: 132.905452 reduced_to: 40supercell: lattice: - [ 17.978080120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.998899150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.806621979999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.422323780000000, 0.250000000000000, 0.304322605000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.422323780000000, 0.250000000000000, 0.804322605000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.077676220000000, 0.750000000000000, 0.054322605000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.077676220000000, 0.750000000000000, 0.554322605000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 5 coordinates: [ 0.922323780000000, 0.250000000000000, 0.445677395000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.922323780000000, 0.250000000000000, 0.945677395000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.921495580000000, 0.250000000000000, 0.180026830000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.921495580000000, 0.250000000000000, 0.680026830000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.578504420000000, 0.750000000000000, 0.430026830000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.578504420000000, 0.750000000000000, 0.930026830000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.078504420000000, 0.750000000000000, 0.319973170000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.078504420000000, 0.750000000000000, 0.819973170000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.421495580000000, 0.250000000000000, 0.069973170000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.421495580000000, 0.250000000000000, 0.569973170000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.577676220000000, 0.750000000000000, 0.195677395000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.577676220000000, 0.750000000000000, 0.695677395000000 ] mass: 69.723000 reduced_to: 15 - symbol: Sb # 17 coordinates: [ 0.281069900000000, 0.250000000000000, 0.101252560000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.281069900000000, 0.250000000000000, 0.601252560000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.986425940000000, 0.750000000000000, 0.436601935000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.986425940000000, 0.750000000000000, 0.936601935000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 21 coordinates: [ 0.486425940000000, 0.750000000000000, 0.313398065000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.486425940000000, 0.750000000000000, 0.813398065000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.513574060000000, 0.250000000000000, 0.186601935000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.513574060000000, 0.250000000000000, 0.686601935000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 25 coordinates: [ 0.781763520000000, 0.250000000000000, 0.477290975000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.781763520000000, 0.250000000000000, 0.977290975000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.718236480000000, 0.750000000000000, 0.227290975000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.718236480000000, 0.750000000000000, 0.727290975000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 29 coordinates: [ 0.218236480000000, 0.750000000000000, 0.022709025000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 30 coordinates: [ 0.218236480000000, 0.750000000000000, 0.522709025000000 ] mass: 121.760000 reduced_to: 29 - symbol: Sb # 31 coordinates: [ 0.281763520000000, 0.250000000000000, 0.272709025000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 32 coordinates: [ 0.281763520000000, 0.250000000000000, 0.772709025000000 ] mass: 121.760000 reduced_to: 31 - symbol: Sb # 33 coordinates: [ 0.218930100000000, 0.750000000000000, 0.351252560000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.218930100000000, 0.750000000000000, 0.851252560000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.718930100000000, 0.750000000000000, 0.398747440000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 36 coordinates: [ 0.718930100000000, 0.750000000000000, 0.898747440000000 ] mass: 121.760000 reduced_to: 35 - symbol: Sb # 37 coordinates: [ 0.781069900000000, 0.250000000000000, 0.148747440000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 38 coordinates: [ 0.781069900000000, 0.250000000000000, 0.648747440000000 ] mass: 121.760000 reduced_to: 37 - symbol: Sb # 39 coordinates: [ 0.496042930000000, 0.250000000000000, 0.437556195000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 40 coordinates: [ 0.496042930000000, 0.250000000000000, 0.937556195000000 ] mass: 121.760000 reduced_to: 39 - symbol: Sb # 41 coordinates: [ 0.996042930000000, 0.250000000000000, 0.312443805000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.996042930000000, 0.250000000000000, 0.812443805000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.503957070000000, 0.750000000000000, 0.062443805000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 44 coordinates: [ 0.503957070000000, 0.750000000000000, 0.562443805000000 ] mass: 121.760000 reduced_to: 43 - symbol: Sb # 45 coordinates: [ 0.013574060000000, 0.250000000000000, 0.063398065000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.013574060000000, 0.250000000000000, 0.563398065000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.003957070000000, 0.750000000000000, 0.187556195000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.003957070000000, 0.750000000000000, 0.687556195000000 ] mass: 121.760000 reduced_to: 47 - symbol: Cs # 49 coordinates: [ 0.365056350000000, 0.946406050000000, 0.184674750000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.365056350000000, 0.946406050000000, 0.684674750000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.134943650000000, 0.053593950000000, 0.434674750000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 52 coordinates: [ 0.134943650000000, 0.053593950000000, 0.934674750000000 ] mass: 132.905452 reduced_to: 51 - symbol: Cs # 53 coordinates: [ 0.634943650000000, 0.446406050000000, 0.315325250000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.634943650000000, 0.446406050000000, 0.815325250000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.865056350000000, 0.553593950000000, 0.065325250000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 56 coordinates: [ 0.865056350000000, 0.553593950000000, 0.565325250000000 ] mass: 132.905452 reduced_to: 55 - symbol: Cs # 57 coordinates: [ 0.634943650000000, 0.053593950000000, 0.315325250000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.634943650000000, 0.053593950000000, 0.815325250000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.865056350000000, 0.946406050000000, 0.065325250000000 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 60 coordinates: [ 0.865056350000000, 0.946406050000000, 0.565325250000000 ] mass: 132.905452 reduced_to: 59 - symbol: Cs # 61 coordinates: [ 0.365056350000000, 0.553593950000000, 0.184674750000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.365056350000000, 0.553593950000000, 0.684674750000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.134943650000000, 0.446406050000000, 0.434674750000000 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 64 coordinates: [ 0.134943650000000, 0.446406050000000, 0.934674750000000 ] mass: 132.905452 reduced_to: 63 - symbol: Cs # 65 coordinates: [ 0.370655600000000, 0.965969590000000, 0.438870450000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.370655600000000, 0.965969590000000, 0.938870450000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.129344400000000, 0.034030410000000, 0.188870450000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.129344400000000, 0.034030410000000, 0.688870450000000 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.629344400000000, 0.465969590000000, 0.061129550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.629344400000000, 0.465969590000000, 0.561129550000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.870655600000000, 0.534030410000000, 0.311129550000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 72 coordinates: [ 0.870655600000000, 0.534030410000000, 0.811129550000000 ] mass: 132.905452 reduced_to: 71 - symbol: Cs # 73 coordinates: [ 0.629344400000000, 0.034030410000000, 0.061129550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.629344400000000, 0.034030410000000, 0.561129550000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.870655600000000, 0.965969590000000, 0.311129550000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 76 coordinates: [ 0.870655600000000, 0.965969590000000, 0.811129550000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 77 coordinates: [ 0.370655600000000, 0.534030410000000, 0.438870450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.370655600000000, 0.534030410000000, 0.938870450000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.129344400000000, 0.465969590000000, 0.188870450000000 ] mass: 132.905452 reduced_to: 79 - 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