# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c55131cb-217e-4ecb-a9cc-29aae6cf0b1b/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 Cs2AgI3 / Pnma (62) / materials id 540881](https://mdr.nims.go.jp/datasets/fd7dd832-66b6-4628-8bbc-05afd0d868da) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.443581399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.875353920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.089050289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.256504560000000, 0.750000000000000, 0.192157440000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.743495440000000, 0.250000000000000, 0.807842560000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.756504560000000, 0.750000000000000, 0.307842560000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.243495440000000, 0.250000000000000, 0.692157440000000 ] mass: 107.868200 - symbol: I # 5 coordinates: [ 0.133389880000000, 0.750000000000000, 0.048621710000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.866610120000000, 0.250000000000000, 0.951378290000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.633389880000000, 0.750000000000000, 0.451378290000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.366610120000000, 0.250000000000000, 0.548621710000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.441935720000000, 0.750000000000000, 0.136717900000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.558064280000000, 0.250000000000000, 0.863282100000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.941935720000000, 0.750000000000000, 0.363282100000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.058064280000000, 0.250000000000000, 0.636717900000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.275074990000000, 0.750000000000000, 0.786016610000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.724925010000000, 0.250000000000000, 0.213983390000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.775074990000000, 0.750000000000000, 0.713983390000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.224925010000000, 0.250000000000000, 0.286016610000000 ] mass: 126.904470 - symbol: Cs # 17 coordinates: [ 0.177264480000000, 0.750000000000000, 0.481396910000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.822735520000000, 0.250000000000000, 0.518603090000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.677264480000000, 0.750000000000000, 0.018603090000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.322735520000000, 0.250000000000000, 0.981396910000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.512985010000000, 0.750000000000000, 0.676719040000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.487014990000000, 0.250000000000000, 0.323280960000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.012985010000000, 0.750000000000000, 0.823280960000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.987014990000000, 0.250000000000000, 0.176719040000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.069234905963143, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205113314111973, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066273223349433 ] # c*unit_cell: lattice: - [ 14.443581399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.875353920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.089050289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.256504560000000, 0.750000000000000, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.743495440000000, 0.250000000000000, 0.807842560000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.756504560000000, 0.750000000000000, 0.307842560000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.243495440000000, 0.250000000000000, 0.692157440000000 ] mass: 107.868200 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.133389880000000, 0.750000000000000, 0.048621710000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.866610120000000, 0.250000000000000, 0.951378290000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.633389880000000, 0.750000000000000, 0.451378290000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.366610120000000, 0.250000000000000, 0.548621710000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.441935720000000, 0.750000000000000, 0.136717900000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.558064280000000, 0.250000000000000, 0.863282100000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.941935720000000, 0.750000000000000, 0.363282100000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.058064280000000, 0.250000000000000, 0.636717900000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.275074990000000, 0.750000000000000, 0.786016610000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.724925010000000, 0.250000000000000, 0.213983390000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.775074990000000, 0.750000000000000, 0.713983390000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.224925010000000, 0.250000000000000, 0.286016610000000 ] mass: 126.904470 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.177264480000000, 0.750000000000000, 0.481396910000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.822735520000000, 0.250000000000000, 0.518603090000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.677264480000000, 0.750000000000000, 0.018603090000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.322735520000000, 0.250000000000000, 0.981396910000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.512985010000000, 0.750000000000000, 0.676719040000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.487014990000000, 0.250000000000000, 0.323280960000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.012985010000000, 0.750000000000000, 0.823280960000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.987014990000000, 0.250000000000000, 0.176719040000000 ] mass: 132.905452 reduced_to: 24supercell: lattice: - [ 28.887162799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.626061760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.089050289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.128252280000000, 0.250000000000000, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.628252280000000, 0.250000000000000, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.128252280000000, 0.583333333333333, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.628252280000000, 0.583333333333333, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.128252280000000, 0.916666666666667, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.628252280000000, 0.916666666666667, 0.192157440000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.371747720000000, 0.083333333333333, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.871747720000000, 0.083333333333333, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.371747720000000, 0.416666666666667, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.871747720000000, 0.416666666666667, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.371747720000000, 0.750000000000000, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.871747720000000, 0.750000000000000, 0.807842560000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.378252280000000, 0.250000000000000, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.878252280000000, 0.250000000000000, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.378252280000000, 0.583333333333333, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.878252280000000, 0.583333333333333, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.378252280000000, 0.916666666666667, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 18 coordinates: [ 0.878252280000000, 0.916666666666667, 0.307842560000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.121747720000000, 0.083333333333333, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.621747720000000, 0.083333333333333, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.121747720000000, 0.416666666666667, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.621747720000000, 0.416666666666667, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 23 coordinates: [ 0.121747720000000, 0.750000000000000, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 24 coordinates: [ 0.621747720000000, 0.750000000000000, 0.692157440000000 ] mass: 107.868200 reduced_to: 19 - symbol: I # 25 coordinates: [ 0.066694940000000, 0.250000000000000, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.566694940000000, 0.250000000000000, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.066694940000000, 0.583333333333333, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.566694940000000, 0.583333333333333, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.066694940000000, 0.916666666666667, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 30 coordinates: [ 0.566694940000000, 0.916666666666667, 0.048621710000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 31 coordinates: [ 0.433305060000000, 0.083333333333333, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.933305060000000, 0.083333333333333, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.433305060000000, 0.416666666666667, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 34 coordinates: [ 0.933305060000000, 0.416666666666667, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 35 coordinates: [ 0.433305060000000, 0.750000000000000, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 36 coordinates: [ 0.933305060000000, 0.750000000000000, 0.951378290000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 37 coordinates: [ 0.316694940000000, 0.250000000000000, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.816694940000000, 0.250000000000000, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.316694940000000, 0.583333333333333, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.816694940000000, 0.583333333333333, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.316694940000000, 0.916666666666667, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.816694940000000, 0.916666666666667, 0.451378290000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.183305060000000, 0.083333333333333, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.683305060000000, 0.083333333333333, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.183305060000000, 0.416666666666667, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 46 coordinates: [ 0.683305060000000, 0.416666666666667, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 47 coordinates: [ 0.183305060000000, 0.750000000000000, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 48 coordinates: [ 0.683305060000000, 0.750000000000000, 0.548621710000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.220967860000000, 0.250000000000000, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.720967860000000, 0.250000000000000, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.220967860000000, 0.583333333333333, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.720967860000000, 0.583333333333333, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.220967860000000, 0.916666666666667, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.720967860000000, 0.916666666666667, 0.136717900000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.279032140000000, 0.083333333333333, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.779032140000000, 0.083333333333333, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.279032140000000, 0.416666666666667, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.779032140000000, 0.416666666666667, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.279032140000000, 0.750000000000000, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.779032140000000, 0.750000000000000, 0.863282100000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.470967860000000, 0.250000000000000, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.970967860000000, 0.250000000000000, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.470967860000000, 0.583333333333333, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.970967860000000, 0.583333333333333, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.470967860000000, 0.916666666666667, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.970967860000000, 0.916666666666667, 0.363282100000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.029032140000000, 0.083333333333333, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.529032140000000, 0.083333333333333, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.029032140000000, 0.416666666666667, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.529032140000000, 0.416666666666667, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.029032140000000, 0.750000000000000, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.529032140000000, 0.750000000000000, 0.636717900000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.137537495000000, 0.250000000000000, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.637537495000000, 0.250000000000000, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.137537495000000, 0.583333333333333, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.637537495000000, 0.583333333333333, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.137537495000000, 0.916666666666667, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.637537495000000, 0.916666666666667, 0.786016610000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.362462505000000, 0.083333333333333, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.862462505000000, 0.083333333333333, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.362462505000000, 0.416666666666667, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.862462505000000, 0.416666666666667, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.362462505000000, 0.750000000000000, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.862462505000000, 0.750000000000000, 0.213983390000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.387537495000000, 0.250000000000000, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.887537495000000, 0.250000000000000, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.387537495000000, 0.583333333333333, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.887537495000000, 0.583333333333333, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.387537495000000, 0.916666666666667, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.887537495000000, 0.916666666666667, 0.713983390000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.112462505000000, 0.083333333333333, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.612462505000000, 0.083333333333333, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.112462505000000, 0.416666666666667, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.612462505000000, 0.416666666666667, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.112462505000000, 0.750000000000000, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.612462505000000, 0.750000000000000, 0.286016610000000 ] mass: 126.904470 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.088632240000000, 0.250000000000000, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.588632240000000, 0.250000000000000, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.088632240000000, 0.583333333333333, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.588632240000000, 0.583333333333333, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.088632240000000, 0.916666666666667, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.588632240000000, 0.916666666666667, 0.481396910000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.411367760000000, 0.083333333333333, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.911367760000000, 0.083333333333333, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.411367760000000, 0.416666666666667, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.911367760000000, 0.416666666666667, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.411367760000000, 0.750000000000000, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.911367760000000, 0.750000000000000, 0.518603090000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.338632240000000, 0.250000000000000, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.838632240000000, 0.250000000000000, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.338632240000000, 0.583333333333333, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.838632240000000, 0.583333333333333, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.338632240000000, 0.916666666666667, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.838632240000000, 0.916666666666667, 0.018603090000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.161367760000000, 0.083333333333333, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 116 coordinates: [ 0.661367760000000, 0.083333333333333, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 117 coordinates: [ 0.161367760000000, 0.416666666666667, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 118 coordinates: [ 0.661367760000000, 0.416666666666667, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 119 coordinates: [ 0.161367760000000, 0.750000000000000, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 120 coordinates: [ 0.661367760000000, 0.750000000000000, 0.981396910000000 ] mass: 132.905452 reduced_to: 115 - symbol: Cs # 121 coordinates: [ 0.256492505000000, 0.250000000000000, 0.676719040000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.756492505000000, 0.250000000000000, 0.676719040000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.256492505000000, 0.583333333333333, 0.676719040000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.756492505000000, 0.583333333333333, 0.676719040000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.256492505000000, 0.916666666666667, 0.676719040000000 ] mass: 132.905452 reduced_to: 121 - 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