# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/339c37fa-b7f8-4ae2-8596-607e2c2397ab/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 CsAuF4 / Immm (71) / materials id 572767](https://mdr.nims.go.jp/datasets/0007b78a-ea09-445b-8ace-ab0aaff8427f) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.715190895000000, 3.335979905000000, 6.238874380000000 ] # a - [ 2.715190895000000, -3.335979905000000, 6.238874380000000 ] # b - [ 2.715190895000000, 3.335979905000000, -6.238874380000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.716765100000000, 0.216765100000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.283234900000000, 0.783234900000000, 0.500000000000000 ] mass: 132.905452 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: F # 5 coordinates: [ 0.710308210000000, 0.000000000000000, 0.710308210000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.844680050000000, 0.844680050000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.187371170000000, 0.387665270000000, 0.799705900000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.412040630000000, 0.612334730000000, 0.799705900000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.289691790000000, 0.000000000000000, 0.289691790000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.587959370000000, 0.387665270000000, 0.200294100000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.155319950000000, 0.155319950000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.812628830000000, 0.612334730000000, 0.200294100000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.149880998758594, 0.080142661888313 ] # a* - [ 0.184149114863616, 0.000000000000000, 0.080142661888313 ] # b* - [ 0.184149114863616, 0.149880998758594, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.430381790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.671959810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.477748760000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.210308210000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.299705900000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.799705900000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.289691790000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.700294100000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.200294100000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.710308210000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.799705900000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.299705900000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.789691790000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.200294100000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.155319950000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.700294100000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 16.291145370000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.343919619999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.477748760000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.716765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.250000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.250000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.750000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.750000000000000, 0.783234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.250000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.250000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.750000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.750000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.750000000000000, 0.216765100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.283234900000000 ] mass: 132.905452 reduced_to: 7 - symbol: Au # 25 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 32 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 33 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 35 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 36 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 43 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 44 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 45 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 46 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: Au # 48 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 31 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.105154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.105154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.105154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.605154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.605154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.605154105000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.844680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.149852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.149852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.149852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.166666666666667, 0.649852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.500000000000000, 0.649852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.833333333333333, 0.649852950000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.399852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.399852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.399852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.899852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.899852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.899852950000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.144845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.333333333333333, 0.144845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.666666666666667, 0.144845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.000000000000000, 0.644845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.333333333333333, 0.644845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.666666666666667, 0.644845895000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.350147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.350147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 81 coordinates: [ 0.833333333333333, 0.350147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 82 coordinates: [ 0.166666666666667, 0.850147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 83 coordinates: [ 0.500000000000000, 0.850147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 84 coordinates: [ 0.833333333333333, 0.850147050000000, 0.887665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 85 coordinates: [ 0.166666666666667, 0.250000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.833333333333333, 0.250000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.166666666666667, 0.750000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.500000000000000, 0.750000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.833333333333333, 0.750000000000000, 0.655319950000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.000000000000000, 0.100147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 92 coordinates: [ 0.333333333333333, 0.100147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 93 coordinates: [ 0.666666666666667, 0.100147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 94 coordinates: [ 0.000000000000000, 0.600147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 95 coordinates: [ 0.333333333333333, 0.600147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 96 coordinates: [ 0.666666666666667, 0.600147050000000, 0.612334730000000 ] mass: 18.998403 reduced_to: 91 - symbol: F # 97 coordinates: [ 0.000000000000000, 0.355154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 98 coordinates: [ 0.333333333333333, 0.355154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 99 coordinates: [ 0.666666666666667, 0.355154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 100 coordinates: [ 0.000000000000000, 0.855154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 101 coordinates: [ 0.333333333333333, 0.855154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 102 coordinates: [ 0.666666666666667, 0.855154105000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 103 coordinates: [ 0.166666666666667, 0.250000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.250000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 105 coordinates: [ 0.833333333333333, 0.250000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 106 coordinates: [ 0.166666666666667, 0.750000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 107 coordinates: [ 0.500000000000000, 0.750000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 108 coordinates: [ 0.833333333333333, 0.750000000000000, 0.344680050000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 109 coordinates: [ 0.000000000000000, 0.399852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 110 coordinates: [ 0.333333333333333, 0.399852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 111 coordinates: [ 0.666666666666667, 0.399852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 112 coordinates: [ 0.000000000000000, 0.899852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 113 coordinates: [ 0.333333333333333, 0.899852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 114 coordinates: [ 0.666666666666667, 0.899852950000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 115 coordinates: [ 0.166666666666667, 0.149852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 116 coordinates: [ 0.500000000000000, 0.149852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 117 coordinates: [ 0.833333333333333, 0.149852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 118 coordinates: [ 0.166666666666667, 0.649852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 119 coordinates: [ 0.500000000000000, 0.649852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 120 coordinates: [ 0.833333333333333, 0.649852950000000, 0.112334730000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 121 coordinates: [ 0.166666666666667, 0.394845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 122 coordinates: [ 0.500000000000000, 0.394845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 123 coordinates: [ 0.833333333333333, 0.394845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 124 coordinates: [ 0.166666666666667, 0.894845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 125 coordinates: [ 0.500000000000000, 0.894845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 126 coordinates: [ 0.833333333333333, 0.894845895000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 127 coordinates: [ 0.000000000000000, 0.100147050000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 128 coordinates: [ 0.333333333333333, 0.100147050000000, 0.387665270000000 ] mass: 18.998403 reduced_to: 79 - 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