# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a65b0f4b-4a43-4564-b999-dc4d8117d0d4/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 Cs2LiGaF6 / P-3m1 (164) / materials id 6654](https://mdr.nims.go.jp/datasets/c6e53aa6-4d1f-4367-a7ba-3ad827ce54d7) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.172459660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.086229830000000, 5.345506870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.062045110000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.140952480000000, 0.859047520000000, 0.768007970000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.718095040000000, 0.859047520000000, 0.768007970000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.140952480000000, 0.281904960000000, 0.768007970000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.281904960000000, 0.140952480000000, 0.231992030000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.859047520000000, 0.718095040000000, 0.231992030000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.859047520000000, 0.140952480000000, 0.231992030000000 ] mass: 18.998403 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.270238010000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.729761990000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.162009969296421, 0.093536499374100, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187072998748199, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197548614891739 ] # c*unit_cell: lattice: - [ 6.172459660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.086229830000000, 5.345506870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.062045110000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.140952480000000, 0.859047520000000, 0.768007970000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.718095040000000, 0.859047520000000, 0.768007970000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.140952480000000, 0.281904960000000, 0.768007970000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.281904960000000, 0.140952480000000, 0.231992030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.859047520000000, 0.718095040000000, 0.231992030000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.859047520000000, 0.140952480000000, 0.231992030000000 ] mass: 18.998403 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.270238010000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.729761990000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 12.344919320000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.172459660000000, 10.691013740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.186135329999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.070476240000000, 0.429523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.570476240000000, 0.429523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.070476240000000, 0.929523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.570476240000000, 0.929523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.070476240000000, 0.429523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 18 coordinates: [ 0.570476240000000, 0.429523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 19 coordinates: [ 0.070476240000000, 0.929523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.570476240000000, 0.929523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 21 coordinates: [ 0.070476240000000, 0.429523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.570476240000000, 0.429523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 23 coordinates: [ 0.070476240000000, 0.929523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 24 coordinates: [ 0.570476240000000, 0.929523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 25 coordinates: [ 0.359047520000000, 0.429523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.859047520000000, 0.429523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.359047520000000, 0.929523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.859047520000000, 0.929523760000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.359047520000000, 0.429523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 30 coordinates: [ 0.859047520000000, 0.429523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 31 coordinates: [ 0.359047520000000, 0.929523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 32 coordinates: [ 0.859047520000000, 0.929523760000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.359047520000000, 0.429523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 34 coordinates: [ 0.859047520000000, 0.429523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 35 coordinates: [ 0.359047520000000, 0.929523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 36 coordinates: [ 0.859047520000000, 0.929523760000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 37 coordinates: [ 0.070476240000000, 0.140952480000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.570476240000000, 0.140952480000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.070476240000000, 0.640952480000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.570476240000000, 0.640952480000000, 0.256002656666667 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.070476240000000, 0.140952480000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 42 coordinates: [ 0.570476240000000, 0.140952480000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 43 coordinates: [ 0.070476240000000, 0.640952480000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 44 coordinates: [ 0.570476240000000, 0.640952480000000, 0.589335990000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 45 coordinates: [ 0.070476240000000, 0.140952480000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 46 coordinates: [ 0.570476240000000, 0.140952480000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 47 coordinates: [ 0.070476240000000, 0.640952480000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 48 coordinates: [ 0.570476240000000, 0.640952480000000, 0.922669323333333 ] mass: 18.998403 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.140952480000000, 0.070476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.640952480000000, 0.070476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.140952480000000, 0.570476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.640952480000000, 0.570476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.140952480000000, 0.070476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.640952480000000, 0.070476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.140952480000000, 0.570476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.640952480000000, 0.570476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.140952480000000, 0.070476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.640952480000000, 0.070476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.140952480000000, 0.570476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.640952480000000, 0.570476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.429523760000000, 0.359047520000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.929523760000000, 0.359047520000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.429523760000000, 0.859047520000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.929523760000000, 0.859047520000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.429523760000000, 0.359047520000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.929523760000000, 0.359047520000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.429523760000000, 0.859047520000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.929523760000000, 0.859047520000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.429523760000000, 0.359047520000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.929523760000000, 0.359047520000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.429523760000000, 0.859047520000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.929523760000000, 0.859047520000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 61 - symbol: F # 73 coordinates: [ 0.429523760000000, 0.070476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.929523760000000, 0.070476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.429523760000000, 0.570476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.929523760000000, 0.570476240000000, 0.077330676666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.429523760000000, 0.070476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.929523760000000, 0.070476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.429523760000000, 0.570476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.929523760000000, 0.570476240000000, 0.410664010000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.429523760000000, 0.070476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 82 coordinates: [ 0.929523760000000, 0.070476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 83 coordinates: [ 0.429523760000000, 0.570476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 84 coordinates: [ 0.929523760000000, 0.570476240000000, 0.743997343333333 ] mass: 18.998403 reduced_to: 73 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 85 - symbol: Ga # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 69.723000 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.090079336666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.090079336666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.090079336666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.090079336666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.423412670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.423412670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.423412670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.423412670000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.756746003333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.756746003333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.756746003333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.756746003333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.243253996666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.243253996666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.243253996666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.243253996666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.576587330000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.576587330000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.576587330000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.576587330000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.909920663333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.909920663333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.909920663333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.909920663333333 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.914687030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.914687030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.253945130000000 ]- # 2 (F) - [ -1.132791880000000, 0.077431990000000, 0.179761670000000 ] - [ 0.077431990000000, -1.043381120000000, -0.103785450000000 ] - [ 0.149031760000000, -0.086043530000000, -1.107914870000000 ]- # 3 (F) - [ -1.132791880405583, -0.077431989783374, -0.179761671253378 ] - [ -0.077431989748300, -1.043381119594418, -0.103785447829086 ] - [ -0.149031762802850, -0.086043525145321, -1.107914870000000 ]- # 4 (F) - [ -0.998675739594418, -0.000000000242932, 0.000000001253378 ] - [ -0.000000000225395, -1.177497260405583, 0.207570897829086 ] - [ 0.000000002802850, 0.172087055145321, -1.107914870000000 ]- # 5 (F) - [ -1.132791880405583, -0.077431989783374, -0.179761671253378 ] - [ -0.077431989748300, -1.043381119594418, -0.103785447829086 ] - [ -0.149031762802850, -0.086043525145321, -1.107914870000000 ]- # 6 (F) - [ -0.998675739594418, -0.000000000242932, 0.000000001253378 ] - [ -0.000000000225395, -1.177497260405583, 0.207570897829086 ] - [ 0.000000002802850, 0.172087055145321, -1.107914870000000 ]- # 7 (F) - [ -1.132791880000000, 0.077431990000000, 0.179761670000000 ] - [ 0.077431990000000, -1.043381120000000, -0.103785450000000 ] - [ 0.149031760000000, -0.086043530000000, -1.107914870000000 ]- # 8 (Ga) - [ 2.766798510000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.766798510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.904765380000000 ]- # 9 (Cs) - 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