# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/581ad79b-db53-425f-adac-bae68b1b6231/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 CsSbS2 / P2_1/c (14) / materials id 561639](https://mdr.nims.go.jp/datasets/36f98af4-d81f-483c-bb6c-e83b4bd09dc5) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.473657930000000, 0.000000000000000, -0.081275170000000 ] # a - [ 0.000000000000000, 9.723629610000000, 0.000000000000000 ] # b - [ -1.503566610000000, 0.000000000000000, 6.970521940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.350325330000000, 0.434908680000000, 0.211043150000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.350325330000000, 0.065091320000000, 0.711043150000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.649674670000000, 0.565091320000000, 0.788956850000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.649674670000000, 0.934908680000000, 0.288956850000000 ] mass: 132.905452 - symbol: Sb # 5 coordinates: [ 0.916475560000000, 0.169451030000000, 0.869643550000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.083524440000000, 0.830548970000000, 0.130356450000000 ] mass: 121.760000 - symbol: Sb # 7 coordinates: [ 0.916475560000000, 0.330548970000000, 0.369643550000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.083524440000000, 0.669451030000000, 0.630356450000000 ] mass: 121.760000 - symbol: S # 9 coordinates: [ 0.311955370000000, 0.746181600000000, 0.452461520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.688044630000000, 0.246181600000000, 0.047538480000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.827843860000000, 0.567660270000000, 0.298468710000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.172156140000000, 0.067660270000000, 0.201531290000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.311955370000000, 0.753818400000000, 0.952461520000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.688044630000000, 0.253818400000000, 0.547538480000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.827843860000000, 0.932339730000000, 0.798468710000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.172156140000000, 0.432339730000000, 0.701531290000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.134117894691330, 0.000000000000000, 0.028929711432969 ] # a* - [ 0.000000000000000, 0.102842255424001, 0.000000000000000 ] # b* - [ 0.001563793182908, 0.000000000000000, 0.143798595835818 ] # c*unit_cell: lattice: - [ 7.473657930000000, 0.000000000000000, -0.081275170000000 ] # a - [ 0.000000000000000, 9.723629610000000, 0.000000000000000 ] # b - [ -1.503566610000000, 0.000000000000000, 6.970521940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.350325330000000, 0.434908680000000, 0.211043150000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.350325330000000, 0.065091320000000, 0.711043150000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.649674670000000, 0.565091320000000, 0.788956850000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.649674670000000, 0.934908680000000, 0.288956850000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.916475560000000, 0.169451030000000, 0.869643550000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.083524440000000, 0.830548970000000, 0.130356450000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.916475560000000, 0.330548970000000, 0.369643550000000 ] mass: 121.760000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.083524440000000, 0.669451030000000, 0.630356450000000 ] mass: 121.760000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.311955370000000, 0.746181600000000, 0.452461520000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.688044630000000, 0.246181600000000, 0.047538480000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.827843860000000, 0.567660270000000, 0.298468710000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.172156140000000, 0.067660270000000, 0.201531290000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.311955370000000, 0.753818400000000, 0.952461520000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.688044630000000, 0.253818400000000, 0.547538480000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.827843860000000, 0.932339730000000, 0.798468710000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.172156140000000, 0.432339730000000, 0.701531290000000 ] mass: 32.065000 reduced_to: 16supercell: lattice: - [ 14.947315860000000, 0.000000000000000, -0.162550340000000 ] # a - [ 0.000000000000000, 19.447259219999999, 0.000000000000000 ] # b - [ -3.007133220000000, 0.000000000000000, 13.941043880000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.175162665000000, 0.217454340000000, 0.105521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.675162665000000, 0.217454340000000, 0.105521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.175162665000000, 0.717454340000000, 0.105521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.675162665000000, 0.717454340000000, 0.105521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.175162665000000, 0.217454340000000, 0.605521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.675162665000000, 0.217454340000000, 0.605521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.175162665000000, 0.717454340000000, 0.605521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.675162665000000, 0.717454340000000, 0.605521575000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.175162665000000, 0.032545660000000, 0.355521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.675162665000000, 0.032545660000000, 0.355521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.175162665000000, 0.532545660000000, 0.355521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.675162665000000, 0.532545660000000, 0.355521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.175162665000000, 0.032545660000000, 0.855521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.675162665000000, 0.032545660000000, 0.855521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.175162665000000, 0.532545660000000, 0.855521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.675162665000000, 0.532545660000000, 0.855521575000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.324837335000000, 0.282545660000000, 0.394478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.824837335000000, 0.282545660000000, 0.394478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.324837335000000, 0.782545660000000, 0.394478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.824837335000000, 0.782545660000000, 0.394478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.324837335000000, 0.282545660000000, 0.894478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.824837335000000, 0.282545660000000, 0.894478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.324837335000000, 0.782545660000000, 0.894478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.824837335000000, 0.782545660000000, 0.894478425000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.324837335000000, 0.467454340000000, 0.144478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.824837335000000, 0.467454340000000, 0.144478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.324837335000000, 0.967454340000000, 0.144478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.824837335000000, 0.967454340000000, 0.144478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.324837335000000, 0.467454340000000, 0.644478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.824837335000000, 0.467454340000000, 0.644478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.324837335000000, 0.967454340000000, 0.644478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.824837335000000, 0.967454340000000, 0.644478425000000 ] mass: 132.905452 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.458237780000000, 0.084725515000000, 0.434821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.958237780000000, 0.084725515000000, 0.434821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.458237780000000, 0.584725515000000, 0.434821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.958237780000000, 0.584725515000000, 0.434821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.458237780000000, 0.084725515000000, 0.934821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.958237780000000, 0.084725515000000, 0.934821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.458237780000000, 0.584725515000000, 0.934821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.958237780000000, 0.584725515000000, 0.934821775000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.041762220000000, 0.415274485000000, 0.065178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.541762220000000, 0.415274485000000, 0.065178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.041762220000000, 0.915274485000000, 0.065178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.541762220000000, 0.915274485000000, 0.065178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.041762220000000, 0.415274485000000, 0.565178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.541762220000000, 0.415274485000000, 0.565178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.041762220000000, 0.915274485000000, 0.565178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.541762220000000, 0.915274485000000, 0.565178225000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.458237780000000, 0.165274485000000, 0.184821775000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.958237780000000, 0.165274485000000, 0.184821775000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.458237780000000, 0.665274485000000, 0.184821775000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.958237780000000, 0.665274485000000, 0.184821775000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.458237780000000, 0.165274485000000, 0.684821775000000 ] mass: 121.760000 reduced_to: 49 - 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symbol: S # 72 coordinates: [ 0.655977685000000, 0.873090800000000, 0.726230760000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.344022315000000, 0.123090800000000, 0.023769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.844022315000000, 0.123090800000000, 0.023769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.344022315000000, 0.623090800000000, 0.023769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.844022315000000, 0.623090800000000, 0.023769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.344022315000000, 0.123090800000000, 0.523769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.844022315000000, 0.123090800000000, 0.523769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.344022315000000, 0.623090800000000, 0.523769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.844022315000000, 0.623090800000000, 0.523769240000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.413921930000000, 0.283830135000000, 0.149234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.913921930000000, 0.283830135000000, 0.149234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.413921930000000, 0.783830135000000, 0.149234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.913921930000000, 0.783830135000000, 0.149234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.413921930000000, 0.283830135000000, 0.649234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.913921930000000, 0.283830135000000, 0.649234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.413921930000000, 0.783830135000000, 0.649234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.913921930000000, 0.783830135000000, 0.649234355000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.086078070000000, 0.033830135000000, 0.100765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.586078070000000, 0.033830135000000, 0.100765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.086078070000000, 0.533830135000000, 0.100765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.586078070000000, 0.533830135000000, 0.100765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.086078070000000, 0.033830135000000, 0.600765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.586078070000000, 0.033830135000000, 0.600765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.086078070000000, 0.533830135000000, 0.600765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.586078070000000, 0.533830135000000, 0.600765645000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 97 coordinates: [ 0.155977685000000, 0.376909200000000, 0.476230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.655977685000000, 0.376909200000000, 0.476230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.155977685000000, 0.876909200000000, 0.476230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.655977685000000, 0.876909200000000, 0.476230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.155977685000000, 0.376909200000000, 0.976230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.655977685000000, 0.376909200000000, 0.976230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.155977685000000, 0.876909200000000, 0.976230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.655977685000000, 0.876909200000000, 0.976230760000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.344022315000000, 0.126909200000000, 0.273769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.844022315000000, 0.126909200000000, 0.273769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.344022315000000, 0.626909200000000, 0.273769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.844022315000000, 0.626909200000000, 0.273769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.344022315000000, 0.126909200000000, 0.773769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 110 coordinates: [ 0.844022315000000, 0.126909200000000, 0.773769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 111 coordinates: [ 0.344022315000000, 0.626909200000000, 0.773769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 112 coordinates: [ 0.844022315000000, 0.626909200000000, 0.773769240000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 113 coordinates: [ 0.413921930000000, 0.466169865000000, 0.399234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 114 coordinates: [ 0.913921930000000, 0.466169865000000, 0.399234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 115 coordinates: [ 0.413921930000000, 0.966169865000000, 0.399234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 116 coordinates: [ 0.913921930000000, 0.966169865000000, 0.399234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 117 coordinates: [ 0.413921930000000, 0.466169865000000, 0.899234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 118 coordinates: [ 0.913921930000000, 0.466169865000000, 0.899234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 119 coordinates: [ 0.413921930000000, 0.966169865000000, 0.899234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 120 coordinates: [ 0.913921930000000, 0.966169865000000, 0.899234355000000 ] mass: 32.065000 reduced_to: 113 - symbol: S # 121 coordinates: [ 0.086078070000000, 0.216169865000000, 0.350765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.586078070000000, 0.216169865000000, 0.350765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.086078070000000, 0.716169865000000, 0.350765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.586078070000000, 0.716169865000000, 0.350765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.086078070000000, 0.216169865000000, 0.850765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.586078070000000, 0.216169865000000, 0.850765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.086078070000000, 0.716169865000000, 0.850765645000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.586078070000000, 0.716169865000000, 0.850765645000000 ] mass: 32.065000 reduced_to: 121born_effective_charge:- # 1 (Cs) - [ 1.533908060000000, -0.324882010000000, 0.054613700000000 ] - [ -0.086036570000000, 1.424595050000000, -0.021630510000000 ] - [ 0.098839470000000, -0.071022030000000, 1.386820550000000 ]- # 2 (Cs) - [ 1.533908060000000, 0.324882010000000, 0.054613700000000 ] - [ 0.086036570000000, 1.424595050000000, 0.021630510000000 ] - [ 0.098839470000000, 0.071022030000000, 1.386820550000000 ]- # 3 (Cs) - [ 1.533908060000000, -0.324882010000000, 0.054613700000000 ] - [ -0.086036570000000, 1.424595050000000, -0.021630510000000 ] - [ 0.098839470000000, -0.071022030000000, 1.386820550000000 ]- # 4 (Cs) - [ 1.533908060000000, 0.324882010000000, 0.054613700000000 ] - 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