# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28cec509-a61e-4204-aef9-891262d438e9/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 CsPbF3 / R3c (161) / materials id 20282](https://mdr.nims.go.jp/datasets/259126f6-7a46-4eac-a3ce-38ce370a6442) ## 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: "R3c" number: 161 Hall_symbol: "R 3 -2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.415834920000004, 1.972133206666665, 5.379638409999994 ] # a - [ -3.415834919999996, 1.972133206666665, 5.379638409999994 ] # b - [ 0.000000000000003, -3.944266413333335, 5.379638409999994 ] # c points: - symbol: F # 1 coordinates: [ 0.221479200000000, 0.703369220000001, 0.822998120000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.822998120000000, 0.221479200000001, 0.703369220000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.703369220000000, 0.822998120000001, 0.221479200000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.721479200000000, 0.322998120000000, 0.203369210000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.322998120000000, 0.203369210000000, 0.721479200000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.203369210000000, 0.721479200000000, 0.322998120000000 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.759908170000000, 0.759908180000001, 0.759908170000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.259908170000000, 0.259908180000003, 0.259908170000000 ] mass: 132.905452 - symbol: Pb # 9 coordinates: [ 0.007045280000000, 0.007045290000002, 0.007045280000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.507045280000000, 0.507045290000001, 0.507045280000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.146377097169555, 0.084510856621277, 0.061962033119868 ] # a* - [ -0.146377097169555, 0.084510856621277, 0.061962033119868 ] # b* - [ -0.000000000000000, -0.169021713242555, 0.061962033119868 ] # c*unit_cell: lattice: - [ 6.831669840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.415834920000000, 5.916399620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.138915229999999 ] # c points: - symbol: F # 1 coordinates: [ 0.972197020000000, 0.426284060000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.573715940000000, 0.545912960000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.454087040000000, 0.027802980000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.638863690000000, 0.879246300000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.240382610000000, 0.361136310000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.120753700000000, 0.759617390000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.638863690000000, 0.759617390000000, 0.582615510000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.240382610000000, 0.879246300000000, 0.582615510000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.120753700000000, 0.361136310000000, 0.582615510000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.305530360000000, 0.212579630000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.907049280000000, 0.694469640000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.787420370000000, 0.092950720000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.305530360000000, 0.092950720000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.907049280000000, 0.212579630000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.787420370000000, 0.694469640000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.972197020000000, 0.545912960000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.573715940000000, 0.027802980000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.454087040000000, 0.426284060000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 6 - symbol: Cs # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.426574840000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.926574840000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759908170000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259908170000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.093241510000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.593241510000000 ] mass: 132.905452 reduced_to: 20 - symbol: Pb # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.673711950000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.173711950000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.007045280000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507045280000000 ] mass: 207.200000 reduced_to: 26 - symbol: Pb # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.340378620000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.840378620000000 ] mass: 207.200000 reduced_to: 26supercell: lattice: - [ 13.663339680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.831669840000000, 11.832799240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.138915229999999 ] # c points: - symbol: F # 1 coordinates: [ 0.486098510000000, 0.213142030000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.986098510000000, 0.213142030000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.486098510000000, 0.713142030000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.986098510000000, 0.713142030000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.286857970000000, 0.272956480000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.786857970000000, 0.272956480000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.286857970000000, 0.772956480000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.786857970000000, 0.772956480000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.227043520000000, 0.013901490000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.727043520000000, 0.013901490000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.227043520000000, 0.513901490000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.727043520000000, 0.513901490000000, 0.249282180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.319431845000000, 0.439623150000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.819431845000000, 0.439623150000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.319431845000000, 0.939623150000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.819431845000000, 0.939623150000000, 0.082615510000000 ] mass: 18.998403 reduced_to: 13 - 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symbol: F # 44 coordinates: [ 0.953524640000000, 0.847234820000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 45 coordinates: [ 0.393710185000000, 0.046475360000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.893710185000000, 0.046475360000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 47 coordinates: [ 0.393710185000000, 0.546475360000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 48 coordinates: [ 0.893710185000000, 0.546475360000000, 0.415948840000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 49 coordinates: [ 0.152765180000000, 0.046475360000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.652765180000000, 0.046475360000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.152765180000000, 0.546475360000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 52 coordinates: [ 0.652765180000000, 0.546475360000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.453524640000000, 0.106289815000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.953524640000000, 0.106289815000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.453524640000000, 0.606289815000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.953524640000000, 0.606289815000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.393710185000000, 0.347234820000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.893710185000000, 0.347234820000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.393710185000000, 0.847234820000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.893710185000000, 0.847234820000000, 0.915948840000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.486098510000000, 0.272956480000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.986098510000000, 0.272956480000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.486098510000000, 0.772956480000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.986098510000000, 0.772956480000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.286857970000000, 0.013901490000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.786857970000000, 0.013901490000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.286857970000000, 0.513901490000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.786857970000000, 0.513901490000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.227043520000000, 0.213142030000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.727043520000000, 0.213142030000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.227043520000000, 0.713142030000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.727043520000000, 0.713142030000000, 0.749282180000000 ] mass: 18.998403 reduced_to: 21 - symbol: Cs # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.426574840000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.426574840000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.426574840000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.426574840000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.926574840000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.926574840000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.926574840000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.926574840000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759908170000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.759908170000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.759908170000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.759908170000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.259908170000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.259908170000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.259908170000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259908170000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.093241510000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.093241510000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.093241510000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.093241510000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.593241510000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.593241510000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.593241510000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.593241510000000 ] mass: 132.905452 reduced_to: 77 - symbol: Pb # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.673711950000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.673711950000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.673711950000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.673711950000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.173711950000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.173711950000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.173711950000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.173711950000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.007045280000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.007045280000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.007045280000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.007045280000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.507045280000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.507045280000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.507045280000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.507045280000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.340378620000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.340378620000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.340378620000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.340378620000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.840378620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.840378620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.840378620000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.840378620000000 ] mass: 207.200000 reduced_to: 101born_effective_charge:- # 1 (F) - [ -1.925406020000000, -0.573017590000000, 0.869553300000000 ] - [ -0.594313970000000, -1.153113010000000, 0.482317320000000 ] - [ 0.865111910000000, 0.476065500000000, -1.473361580000000 ]- # 2 (F) - [ -1.851655655281411, 0.636893760486673, -0.852475700978643 ] - [ 0.615597385275263, -1.226863374718590, 0.511896589234813 ] - [ -0.844840772681211, 0.511176139693866, -1.473361579999999 ]- # 3 (F) - [ -0.840716869718589, -0.031931604014938, -0.017077599021357 ] - [ -0.053227981873428, -2.237802160281411, -0.994213909234813 ] - [ -0.020271137318789, -0.987241639693866, -1.473361580000000 ]- # 4 (F) - [ -1.851655655281410, -0.636893760486673, 0.852475700978643 ] - [ -0.615597385275263, -1.226863374718590, 0.511896589234813 ] - [ 0.844840772681211, 0.511176139693867, -1.473361580000000 ]- # 5 (F) - [ -0.840716869718589, 0.031931604014938, 0.017077599021357 ] - [ 0.053227981873427, -2.237802160281411, -0.994213909234813 ] - [ 0.020271137318788, -0.987241639693866, -1.473361580000000 ]- # 6 (F) - [ -1.925406020000002, 0.573017590000000, -0.869553300000000 ] - [ 0.594313970000001, -1.153113010000000, 0.482317320000000 ] - [ -0.865111910000000, 0.476065499999999, -1.473361579999999 ]- # 7 (Cs) - [ 1.348317920000000, 0.007334480000000, 0.000000000000000 ] - [ -0.007334470000000, 1.348317920000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.298799390000000 ]- # 8 (Cs) - 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