# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5188d597-0004-491a-89c0-df14dd2374dd/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 Cs3Sb2Cl9 / P321 (150) / materials id 567196](https://mdr.nims.go.jp/datasets/f5925398-4b9d-45f7-82f5-2beecd9c61a3) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.549531760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.774765870000000, 6.538086290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.241171420000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.335598280000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664401720000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815007050000000 ] mass: 121.760000 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184992950000000 ] mass: 121.760000 - symbol: Cl # 6 coordinates: [ 0.500594360000000, 0.500594360000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.346846560000000, 0.173699060000000, 0.335360660000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.499405640000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.826852470000000, 0.653153440000000, 0.335360660000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.173147530000000, 0.826300940000000, 0.664639340000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.499405640000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.173699060000000, 0.346846560000000, 0.664639340000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.826300940000000, 0.173147530000000, 0.335360660000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.653153440000000, 0.826852470000000, 0.664639340000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.132458546011866, 0.076474977003617, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152949954412425, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108211389503691 ] # c*unit_cell: lattice: - [ 7.549531760000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.774765870000000, 6.538086290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.241171420000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.335598280000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664401720000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815007050000000 ] mass: 121.760000 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184992950000000 ] mass: 121.760000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500594360000000, 0.500594360000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.346846560000000, 0.173699060000000, 0.335360660000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.499405640000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.826852470000000, 0.653153440000000, 0.335360660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.173147530000000, 0.826300940000000, 0.664639340000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.499405640000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.173699060000000, 0.346846560000000, 0.664639340000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.826300940000000, 0.173147530000000, 0.335360660000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.653153440000000, 0.826852470000000, 0.664639340000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 15.099063520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.549531740000000, 13.076172580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.482342840000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.167799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.167799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.167799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.167799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.667799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.667799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.667799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.667799140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.332200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.332200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.332200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.332200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.832200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.832200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.832200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.832200860000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Sb # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.407503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.407503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.407503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.407503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.907503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.907503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.907503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.907503525000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.092496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.092496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.092496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.092496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.592496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.592496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.592496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.592496475000000 ] mass: 121.760000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.250297180000000, 0.250297180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.750297180000000, 0.250297180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.250297180000000, 0.750297180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.750297180000000, 0.750297180000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.250297180000000, 0.250297180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.750297180000000, 0.250297180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.250297180000000, 0.750297180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.750297180000000, 0.750297180000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.173423280000000, 0.086849530000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.673423280000000, 0.086849530000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.173423280000000, 0.586849530000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.673423280000000, 0.586849530000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.173423280000000, 0.086849530000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.673423280000000, 0.086849530000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.173423280000000, 0.586849530000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.673423280000000, 0.586849530000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.249702820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.249702820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.749702820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.749702820000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.249702820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.249702820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.749702820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.749702820000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.413426235000000, 0.326576720000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.913426235000000, 0.326576720000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.413426235000000, 0.826576720000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.913426235000000, 0.826576720000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.413426235000000, 0.326576720000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.913426235000000, 0.326576720000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.413426235000000, 0.826576720000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.913426235000000, 0.826576720000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.086573765000000, 0.413150470000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.586573765000000, 0.413150470000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.086573765000000, 0.913150470000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.586573765000000, 0.913150470000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.086573765000000, 0.413150470000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.586573765000000, 0.413150470000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.086573765000000, 0.913150470000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.586573765000000, 0.913150470000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.249702820000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.749702820000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.249702820000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.749702820000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.249702820000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.749702820000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.249702820000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.749702820000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.086849530000000, 0.173423280000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.586849530000000, 0.173423280000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.086849530000000, 0.673423280000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.586849530000000, 0.673423280000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.086849530000000, 0.173423280000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 94 coordinates: [ 0.586849530000000, 0.173423280000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 95 coordinates: [ 0.086849530000000, 0.673423280000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 96 coordinates: [ 0.586849530000000, 0.673423280000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.413150470000000, 0.086573765000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.913150470000000, 0.086573765000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.413150470000000, 0.586573765000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.913150470000000, 0.586573765000000, 0.167680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.413150470000000, 0.086573765000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.913150470000000, 0.086573765000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.413150470000000, 0.586573765000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.913150470000000, 0.586573765000000, 0.667680330000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.326576720000000, 0.413426235000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.826576720000000, 0.413426235000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.326576720000000, 0.913426235000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.826576720000000, 0.913426235000000, 0.332319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.326576720000000, 0.413426235000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 110 coordinates: [ 0.826576720000000, 0.413426235000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 111 coordinates: [ 0.326576720000000, 0.913426235000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 112 coordinates: [ 0.826576720000000, 0.913426235000000, 0.832319670000000 ] mass: 35.453000 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.231910710000000, -0.000456770000000, 0.000000000000000 ] - [ 0.000456770000000, 1.231910710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.571460870000000 ]- # 2 (Cs) - [ 1.231910710000400, 0.000456769999307, 0.000000000000000 ] - [ -0.000456770000693, 1.231910709999600, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.571460870000000 ]- # 3 (Cs) - [ 1.490159810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.490159810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.906876560000000 ]- # 4 (Sb) - [ 4.310232610000000, 0.001716560000000, 0.000000000000000 ] - [ -0.001716560000000, 4.310232610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.315864220000000 ]- # 5 (Sb) - [ 4.310232609998496, -0.001716559997397, 0.000000000000000 ] - [ 0.001716560002603, 4.310232610001503, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.315864220000000 ]- # 6 (Cl) - [ -2.094932510000000, 0.837337490000000, -1.445043810000000 ] - [ 0.837337480000000, -1.128058470000000, 0.834296430000000 ] - [ -0.909138830000000, 0.524891550000000, -1.497534840000000 ]- # 7 (Cl) - [ -1.627926250000000, -0.583429190000000, 0.798792690000000 ] - [ -0.583208840000000, -0.952060420000000, 0.459737350000000 ] - [ 0.893273450000000, 0.514790580000000, -1.364820370000000 ]- # 8 (Cl) - [ -2.094932513550971, -0.837337477735342, 1.445043805660036 ] - [ -0.837337488164349, -1.128058466449029, 0.834296433096651 ] - [ 0.909138832794246, 0.524891547941278, -1.497534840000000 ]- # 9 (Cl) - [ -0.615857791999724, -0.001109155191390, -0.001252119824390 ] - [ -0.000888808138131, -1.964128878000275, -0.921643437594877 ] - [ -0.000815006217188, -1.030992789445197, -1.364820370000000 ]- # 10 (Cl) - [ -1.627926248215291, 0.583429190000000, -0.798792690000000 ] - 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