# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd2fb5c5-0a98-4cf7-bbee-8d924defb322/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 TlF / Aem2 (39) / materials id 558134](https://mdr.nims.go.jp/datasets/218a5249-5faf-4a69-bac0-705676cfcac7) ## 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: "Aem2" number: 39 Hall_symbol: "A 2 -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.089881140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.598375615000000, 2.598350105000000 ] # b - [ 0.000000000000000, -2.598375615000000, 2.598350105000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.240808410000000, 0.459013620000000, 0.959013620000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.759191590000000, 0.959013620000000, 0.459013620000000 ] mass: 204.383300 - symbol: F # 3 coordinates: [ 0.641642700000000, 0.458986370000000, 0.958986370000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.358357300000000, 0.958986370000000, 0.458986370000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.164206817343565, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.192427914237488, 0.192429803450217 ] # b* - [ 0.000000000000000, -0.192427914237488, 0.192429803450217 ] # c*unit_cell: lattice: - [ 6.089881140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.196751230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.196700210000000 ] # c points: - symbol: Tl # 1 coordinates: [ 0.240808410000000, 0.250000000000000, 0.209013620000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.759191590000000, 0.750000000000000, 0.209013620000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.240808410000000, 0.750000000000000, 0.709013620000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.759191590000000, 0.250000000000000, 0.709013620000000 ] mass: 204.383300 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.641642700000000, 0.250000000000000, 0.208986370000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.358357300000000, 0.750000000000000, 0.208986370000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.641642700000000, 0.750000000000000, 0.708986370000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.358357300000000, 0.250000000000000, 0.708986370000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 12.179762280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.590253690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.590100630000002 ] # c points: - symbol: Tl # 1 coordinates: [ 0.120404205000000, 0.083333333333333, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.620404205000000, 0.083333333333333, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.120404205000000, 0.416666666666667, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.620404205000000, 0.416666666666667, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.120404205000000, 0.750000000000000, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 6 coordinates: [ 0.620404205000000, 0.750000000000000, 0.069671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 7 coordinates: [ 0.120404205000000, 0.083333333333333, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 8 coordinates: [ 0.620404205000000, 0.083333333333333, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 9 coordinates: [ 0.120404205000000, 0.416666666666667, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 10 coordinates: [ 0.620404205000000, 0.416666666666667, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 11 coordinates: [ 0.120404205000000, 0.750000000000000, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 12 coordinates: [ 0.620404205000000, 0.750000000000000, 0.403004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 13 coordinates: [ 0.120404205000000, 0.083333333333333, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 14 coordinates: [ 0.620404205000000, 0.083333333333333, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 15 coordinates: [ 0.120404205000000, 0.416666666666667, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 16 coordinates: [ 0.620404205000000, 0.416666666666667, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 17 coordinates: [ 0.120404205000000, 0.750000000000000, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 18 coordinates: [ 0.620404205000000, 0.750000000000000, 0.736337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 19 coordinates: [ 0.379595795000000, 0.250000000000000, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.879595795000000, 0.250000000000000, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 21 coordinates: [ 0.379595795000000, 0.583333333333333, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 22 coordinates: [ 0.879595795000000, 0.583333333333333, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 23 coordinates: [ 0.379595795000000, 0.916666666666667, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 24 coordinates: [ 0.879595795000000, 0.916666666666667, 0.069671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 25 coordinates: [ 0.379595795000000, 0.250000000000000, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 26 coordinates: [ 0.879595795000000, 0.250000000000000, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 27 coordinates: [ 0.379595795000000, 0.583333333333333, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 28 coordinates: [ 0.879595795000000, 0.583333333333333, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 29 coordinates: [ 0.379595795000000, 0.916666666666667, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 30 coordinates: [ 0.879595795000000, 0.916666666666667, 0.403004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 31 coordinates: [ 0.379595795000000, 0.250000000000000, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 32 coordinates: [ 0.879595795000000, 0.250000000000000, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 33 coordinates: [ 0.379595795000000, 0.583333333333333, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 34 coordinates: [ 0.879595795000000, 0.583333333333333, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 35 coordinates: [ 0.379595795000000, 0.916666666666667, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 36 coordinates: [ 0.879595795000000, 0.916666666666667, 0.736337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 37 coordinates: [ 0.120404205000000, 0.250000000000000, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 38 coordinates: [ 0.620404205000000, 0.250000000000000, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 39 coordinates: [ 0.120404205000000, 0.583333333333333, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 40 coordinates: [ 0.620404205000000, 0.583333333333333, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 41 coordinates: [ 0.120404205000000, 0.916666666666667, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 42 coordinates: [ 0.620404205000000, 0.916666666666667, 0.236337873333333 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 43 coordinates: [ 0.120404205000000, 0.250000000000000, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 44 coordinates: [ 0.620404205000000, 0.250000000000000, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 45 coordinates: [ 0.120404205000000, 0.583333333333333, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 46 coordinates: [ 0.620404205000000, 0.583333333333333, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 47 coordinates: [ 0.120404205000000, 0.916666666666667, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 48 coordinates: [ 0.620404205000000, 0.916666666666667, 0.569671206666667 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 49 coordinates: [ 0.120404205000000, 0.250000000000000, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 50 coordinates: [ 0.620404205000000, 0.250000000000000, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 51 coordinates: [ 0.120404205000000, 0.583333333333333, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 52 coordinates: [ 0.620404205000000, 0.583333333333333, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 53 coordinates: [ 0.120404205000000, 0.916666666666667, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 54 coordinates: [ 0.620404205000000, 0.916666666666667, 0.903004540000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 55 coordinates: [ 0.379595795000000, 0.083333333333333, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 56 coordinates: [ 0.879595795000000, 0.083333333333333, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 57 coordinates: [ 0.379595795000000, 0.416666666666667, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 58 coordinates: [ 0.879595795000000, 0.416666666666667, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 59 coordinates: [ 0.379595795000000, 0.750000000000000, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 60 coordinates: [ 0.879595795000000, 0.750000000000000, 0.236337873333333 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 61 coordinates: [ 0.379595795000000, 0.083333333333333, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 62 coordinates: [ 0.879595795000000, 0.083333333333333, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 63 coordinates: [ 0.379595795000000, 0.416666666666667, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 64 coordinates: [ 0.879595795000000, 0.416666666666667, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 65 coordinates: [ 0.379595795000000, 0.750000000000000, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 66 coordinates: [ 0.879595795000000, 0.750000000000000, 0.569671206666667 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 67 coordinates: [ 0.379595795000000, 0.083333333333333, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 68 coordinates: [ 0.879595795000000, 0.083333333333333, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 69 coordinates: [ 0.379595795000000, 0.416666666666667, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 70 coordinates: [ 0.879595795000000, 0.416666666666667, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 71 coordinates: [ 0.379595795000000, 0.750000000000000, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 72 coordinates: [ 0.879595795000000, 0.750000000000000, 0.903004540000000 ] mass: 204.383300 reduced_to: 19 - symbol: F # 73 coordinates: [ 0.320821350000000, 0.083333333333333, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.820821350000000, 0.083333333333333, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.320821350000000, 0.416666666666667, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.820821350000000, 0.416666666666667, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.320821350000000, 0.750000000000000, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.820821350000000, 0.750000000000000, 0.069662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.320821350000000, 0.083333333333333, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.820821350000000, 0.083333333333333, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.320821350000000, 0.416666666666667, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 82 coordinates: [ 0.820821350000000, 0.416666666666667, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 83 coordinates: [ 0.320821350000000, 0.750000000000000, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 84 coordinates: [ 0.820821350000000, 0.750000000000000, 0.402995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 85 coordinates: [ 0.320821350000000, 0.083333333333333, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 86 coordinates: [ 0.820821350000000, 0.083333333333333, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 87 coordinates: [ 0.320821350000000, 0.416666666666667, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 88 coordinates: [ 0.820821350000000, 0.416666666666667, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 89 coordinates: [ 0.320821350000000, 0.750000000000000, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 90 coordinates: [ 0.820821350000000, 0.750000000000000, 0.736328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 91 coordinates: [ 0.179178650000000, 0.250000000000000, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 92 coordinates: [ 0.679178650000000, 0.250000000000000, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 93 coordinates: [ 0.179178650000000, 0.583333333333333, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 94 coordinates: [ 0.679178650000000, 0.583333333333333, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 95 coordinates: [ 0.179178650000000, 0.916666666666667, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 96 coordinates: [ 0.679178650000000, 0.916666666666667, 0.069662123333333 ] mass: 18.998403 reduced_to: 91 - symbol: F # 97 coordinates: [ 0.179178650000000, 0.250000000000000, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 98 coordinates: [ 0.679178650000000, 0.250000000000000, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 99 coordinates: [ 0.179178650000000, 0.583333333333333, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 100 coordinates: [ 0.679178650000000, 0.583333333333333, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 101 coordinates: [ 0.179178650000000, 0.916666666666667, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 102 coordinates: [ 0.679178650000000, 0.916666666666667, 0.402995456666667 ] mass: 18.998403 reduced_to: 91 - symbol: F # 103 coordinates: [ 0.179178650000000, 0.250000000000000, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 104 coordinates: [ 0.679178650000000, 0.250000000000000, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 105 coordinates: [ 0.179178650000000, 0.583333333333333, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 106 coordinates: [ 0.679178650000000, 0.583333333333333, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 107 coordinates: [ 0.179178650000000, 0.916666666666667, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 108 coordinates: [ 0.679178650000000, 0.916666666666667, 0.736328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 109 coordinates: [ 0.320821350000000, 0.250000000000000, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 110 coordinates: [ 0.820821350000000, 0.250000000000000, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 111 coordinates: [ 0.320821350000000, 0.583333333333333, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 112 coordinates: [ 0.820821350000000, 0.583333333333333, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 113 coordinates: [ 0.320821350000000, 0.916666666666667, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 114 coordinates: [ 0.820821350000000, 0.916666666666667, 0.236328790000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 115 coordinates: [ 0.320821350000000, 0.250000000000000, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 116 coordinates: [ 0.820821350000000, 0.250000000000000, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 117 coordinates: [ 0.320821350000000, 0.583333333333333, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 118 coordinates: [ 0.820821350000000, 0.583333333333333, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 119 coordinates: [ 0.320821350000000, 0.916666666666667, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 120 coordinates: [ 0.820821350000000, 0.916666666666667, 0.569662123333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 121 coordinates: [ 0.320821350000000, 0.250000000000000, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 122 coordinates: [ 0.820821350000000, 0.250000000000000, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 123 coordinates: [ 0.320821350000000, 0.583333333333333, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 124 coordinates: [ 0.820821350000000, 0.583333333333333, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 125 coordinates: [ 0.320821350000000, 0.916666666666667, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 126 coordinates: [ 0.820821350000000, 0.916666666666667, 0.902995456666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 127 coordinates: [ 0.179178650000000, 0.083333333333333, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 128 coordinates: [ 0.679178650000000, 0.083333333333333, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 129 coordinates: [ 0.179178650000000, 0.416666666666667, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 130 coordinates: [ 0.679178650000000, 0.416666666666667, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 131 coordinates: [ 0.179178650000000, 0.750000000000000, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 132 coordinates: [ 0.679178650000000, 0.750000000000000, 0.236328790000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 133 coordinates: [ 0.179178650000000, 0.083333333333333, 0.569662123333333 ] mass: 18.998403 reduced_to: 91 - 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