# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e956e51-2124-4465-b2d0-51c6662453b1/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 Na3Li4Th6F31 / P3c1 (158) / materials id 558769](https://mdr.nims.go.jp/datasets/06cd939b-69ba-4fbe-b985-f744b18c95bb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3c1" number: 158 Hall_symbol: "P 3 -2\"c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.818822460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.909411240000000, 8.503349690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.245365030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240485050000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875011540000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740485050000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.047357230000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.547357230000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375011540000000 ] mass: 22.989769 - symbol: Li # 7 coordinates: [ 0.905269140000000, 0.619038670000000, 0.687215760000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.380961330000000, 0.094730860000000, 0.187215760000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638716850000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138716850000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.713769550000000, 0.094730860000000, 0.687215760000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.713769550000000, 0.619038670000000, 0.187215760000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.380961330000000, 0.286230450000000, 0.687215760000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.905269140000000, 0.286230450000000, 0.187215760000000 ] mass: 6.941000 - symbol: Th # 15 coordinates: [ 0.580164030000000, 0.921913840000000, 0.293523590000000 ] mass: 232.038060 - symbol: Th # 16 coordinates: [ 0.271303030000000, 0.017241920000000, 0.499527470000000 ] mass: 232.038060 - symbol: Th # 17 coordinates: [ 0.078086160000000, 0.658250200000000, 0.293523590000000 ] mass: 232.038060 - symbol: Th # 18 coordinates: [ 0.341749800000000, 0.921913840000000, 0.793523590000000 ] mass: 232.038060 - symbol: Th # 19 coordinates: [ 0.745938880000000, 0.728696970000000, 0.499527470000000 ] mass: 232.038060 - symbol: Th # 20 coordinates: [ 0.580164030000000, 0.658250200000000, 0.793523590000000 ] mass: 232.038060 - symbol: Th # 21 coordinates: [ 0.982758080000000, 0.728696970000000, 0.999527470000000 ] mass: 232.038060 - symbol: Th # 22 coordinates: [ 0.341749800000000, 0.419835970000000, 0.293523590000000 ] mass: 232.038060 - symbol: Th # 23 coordinates: [ 0.745938880000000, 0.017241920000000, 0.999527470000000 ] mass: 232.038060 - symbol: Th # 24 coordinates: [ 0.982758080000000, 0.254061120000000, 0.499527470000000 ] mass: 232.038060 - symbol: Th # 25 coordinates: [ 0.078086160000000, 0.419835970000000, 0.793523590000000 ] mass: 232.038060 - symbol: Th # 26 coordinates: [ 0.271303030000000, 0.254061120000000, 0.999527470000000 ] mass: 232.038060 - symbol: F # 27 coordinates: [ 0.480330650000000, 0.455803760000000, 0.917053120000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.830970560000000, 0.843813220000000, 0.047303410000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.109905400000000, 0.645352990000000, 0.115384130000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.950311740000000, 0.193295990000000, 0.688160180000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.561127220000000, 0.147049710000000, 0.734905540000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.156186780000000, 0.987157340000000, 0.047303410000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.109905400000000, 0.464552400000000, 0.615384130000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.806704010000000, 0.049688260000000, 0.188160180000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.853159280000000, 0.637631740000000, 0.374927200000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.084168960000000, 0.201967310000000, 0.353217750000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.950311740000000, 0.757015760000000, 0.188160180000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.798032690000000, 0.882201650000000, 0.353217750000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.354647010000000, 0.464552400000000, 0.115384130000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.362368260000000, 0.215527540000000, 0.374927200000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.784472460000000, 0.637631740000000, 0.874927200000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.468728210000000, 0.225527180000000, 0.066654220000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.561127220000000, 0.414077510000000, 0.234905540000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.975473110000000, 0.519669350000000, 0.917053120000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.549665200000000, 0.753781670000000, 0.948753500000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.246218330000000, 0.795883530000000, 0.948753500000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.084168960000000, 0.882201650000000, 0.853217750000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.315878670000000, 0.426851570000000, 0.738019720000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.784472460000000, 0.146840720000000, 0.374927200000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.246218330000000, 0.450334800000000, 0.448753500000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.117798350000000, 0.201967310000000, 0.853217750000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.468728210000000, 0.243201040000000, 0.566654220000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.242984240000000, 0.049688260000000, 0.688160180000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.573148430000000, 0.889027100000000, 0.738019720000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.774472820000000, 0.531271790000000, 0.566654220000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.756798960000000, 0.225527180000000, 0.566654220000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.853159280000000, 0.215527540000000, 0.874927200000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.975473110000000, 0.455803760000000, 0.417053120000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.354647010000000, 0.890094600000000, 0.615384130000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.544196240000000, 0.519669350000000, 0.417053120000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.756798960000000, 0.531271790000000, 0.066654220000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.535447600000000, 0.890094600000000, 0.115384130000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.012842660000000, 0.169029440000000, 0.047303410000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.315878670000000, 0.889027100000000, 0.238019720000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.110972900000000, 0.684121330000000, 0.738019720000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.544196240000000, 0.024526890000000, 0.917053120000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.480330650000000, 0.024526890000000, 0.417053120000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.204116470000000, 0.450334800000000, 0.948753500000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.012842660000000, 0.843813220000000, 0.547303410000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.806704010000000, 0.757015760000000, 0.688160180000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.117798350000000, 0.915831040000000, 0.353217750000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.204116470000000, 0.753781670000000, 0.448753500000000 ] mass: 18.998403 - symbol: F # 73 coordinates: [ 0.774472820000000, 0.243201040000000, 0.066654220000000 ] mass: 18.998403 - symbol: F # 74 coordinates: [ 0.110972900000000, 0.426851570000000, 0.238019720000000 ] mass: 18.998403 - symbol: F # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305292500000000 ] mass: 18.998403 - symbol: F # 76 coordinates: [ 0.549665200000000, 0.795883530000000, 0.448753500000000 ] mass: 18.998403 - symbol: F # 77 coordinates: [ 0.798032690000000, 0.915831040000000, 0.853217750000000 ] mass: 18.998403 - symbol: F # 78 coordinates: [ 0.573148430000000, 0.684121330000000, 0.238019720000000 ] mass: 18.998403 - symbol: F # 79 coordinates: [ 0.242984240000000, 0.193295990000000, 0.188160180000000 ] mass: 18.998403 - symbol: F # 80 coordinates: [ 0.852950290000000, 0.438872780000000, 0.234905540000000 ] mass: 18.998403 - symbol: F # 81 coordinates: [ 0.585922490000000, 0.147049710000000, 0.234905540000000 ] mass: 18.998403 - symbol: F # 82 coordinates: [ 0.585922490000000, 0.438872780000000, 0.734905540000000 ] mass: 18.998403 - symbol: F # 83 coordinates: [ 0.535447600000000, 0.645352990000000, 0.615384130000000 ] mass: 18.998403 - symbol: F # 84 coordinates: [ 0.852950290000000, 0.414077510000000, 0.734905540000000 ] mass: 18.998403 - symbol: F # 85 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805292500000000 ] mass: 18.998403 - symbol: F # 86 coordinates: [ 0.830970560000000, 0.987157340000000, 0.547303410000000 ] mass: 18.998403 - symbol: F # 87 coordinates: [ 0.362368260000000, 0.146840720000000, 0.874927200000000 ] mass: 18.998403 - symbol: F # 88 coordinates: [ 0.156186780000000, 0.169029440000000, 0.547303410000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.101845206395554, 0.058800357417555, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117600714595568, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.075498108035155 ] # c*unit_cell: lattice: - [ 9.818822460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.909411240000000, 8.503349690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.245365030000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240485050000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875011540000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.740485050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.047357230000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.547357230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375011540000000 ] mass: 22.989769 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.905269140000000, 0.619038670000000, 0.687215760000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.380961330000000, 0.094730860000000, 0.187215760000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.638716850000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138716850000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.713769550000000, 0.094730860000000, 0.687215760000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.713769550000000, 0.619038670000000, 0.187215760000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.380961330000000, 0.286230450000000, 0.687215760000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.905269140000000, 0.286230450000000, 0.187215760000000 ] mass: 6.941000 reduced_to: 14 - symbol: Th # 15 coordinates: [ 0.580164030000000, 0.921913840000000, 0.293523590000000 ] mass: 232.038060 reduced_to: 15 - symbol: Th # 16 coordinates: [ 0.271303030000000, 0.017241920000000, 0.499527470000000 ] mass: 232.038060 reduced_to: 16 - symbol: Th # 17 coordinates: [ 0.078086160000000, 0.658250200000000, 0.293523590000000 ] mass: 232.038060 reduced_to: 17 - symbol: Th # 18 coordinates: [ 0.341749800000000, 0.921913840000000, 0.793523590000000 ] mass: 232.038060 reduced_to: 18 - symbol: Th # 19 coordinates: [ 0.745938880000000, 0.728696970000000, 0.499527470000000 ] mass: 232.038060 reduced_to: 19 - symbol: Th # 20 coordinates: [ 0.580164030000000, 0.658250200000000, 0.793523590000000 ] mass: 232.038060 reduced_to: 20 - symbol: Th # 21 coordinates: [ 0.982758080000000, 0.728696970000000, 0.999527470000000 ] mass: 232.038060 reduced_to: 21 - symbol: Th # 22 coordinates: [ 0.341749800000000, 0.419835970000000, 0.293523590000000 ] mass: 232.038060 reduced_to: 22 - symbol: Th # 23 coordinates: [ 0.745938880000000, 0.017241920000000, 0.999527470000000 ] mass: 232.038060 reduced_to: 23 - symbol: Th # 24 coordinates: [ 0.982758080000000, 0.254061120000000, 0.499527470000000 ] mass: 232.038060 reduced_to: 24 - symbol: Th # 25 coordinates: [ 0.078086160000000, 0.419835970000000, 0.793523590000000 ] mass: 232.038060 reduced_to: 25 - symbol: Th # 26 coordinates: [ 0.271303030000000, 0.254061120000000, 0.999527470000000 ] mass: 232.038060 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.480330650000000, 0.455803760000000, 0.917053120000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.830970560000000, 0.843813220000000, 0.047303410000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.109905400000000, 0.645352990000000, 0.115384130000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.950311740000000, 0.193295990000000, 0.688160180000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.561127220000000, 0.147049710000000, 0.734905540000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.156186780000000, 0.987157340000000, 0.047303410000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.109905400000000, 0.464552400000000, 0.615384130000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.806704010000000, 0.049688260000000, 0.188160180000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.853159280000000, 0.637631740000000, 0.374927200000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.084168960000000, 0.201967310000000, 0.353217750000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.950311740000000, 0.757015760000000, 0.188160180000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.798032690000000, 0.882201650000000, 0.353217750000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.354647010000000, 0.464552400000000, 0.115384130000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.362368260000000, 0.215527540000000, 0.374927200000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.784472460000000, 0.637631740000000, 0.874927200000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.468728210000000, 0.225527180000000, 0.066654220000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.561127220000000, 0.414077510000000, 0.234905540000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.975473110000000, 0.519669350000000, 0.917053120000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.549665200000000, 0.753781670000000, 0.948753500000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.246218330000000, 0.795883530000000, 0.948753500000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.084168960000000, 0.882201650000000, 0.853217750000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.315878670000000, 0.426851570000000, 0.738019720000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.784472460000000, 0.146840720000000, 0.374927200000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.246218330000000, 0.450334800000000, 0.448753500000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.117798350000000, 0.201967310000000, 0.853217750000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.468728210000000, 0.243201040000000, 0.566654220000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.242984240000000, 0.049688260000000, 0.688160180000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.573148430000000, 0.889027100000000, 0.738019720000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.774472820000000, 0.531271790000000, 0.566654220000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.756798960000000, 0.225527180000000, 0.566654220000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.853159280000000, 0.215527540000000, 0.874927200000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.975473110000000, 0.455803760000000, 0.417053120000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.354647010000000, 0.890094600000000, 0.615384130000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.544196240000000, 0.519669350000000, 0.417053120000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.756798960000000, 0.531271790000000, 0.066654220000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.535447600000000, 0.890094600000000, 0.115384130000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.012842660000000, 0.169029440000000, 0.047303410000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.315878670000000, 0.889027100000000, 0.238019720000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.110972900000000, 0.684121330000000, 0.738019720000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.544196240000000, 0.024526890000000, 0.917053120000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.480330650000000, 0.024526890000000, 0.417053120000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.204116470000000, 0.450334800000000, 0.948753500000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.012842660000000, 0.843813220000000, 0.547303410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.806704010000000, 0.757015760000000, 0.688160180000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.117798350000000, 0.915831040000000, 0.353217750000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.204116470000000, 0.753781670000000, 0.448753500000000 ] mass: 18.998403 reduced_to: 72 - symbol: F # 73 coordinates: [ 0.774472820000000, 0.243201040000000, 0.066654220000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.110972900000000, 0.426851570000000, 0.238019720000000 ] mass: 18.998403 reduced_to: 74 - symbol: F # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.305292500000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.549665200000000, 0.795883530000000, 0.448753500000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.798032690000000, 0.915831040000000, 0.853217750000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.573148430000000, 0.684121330000000, 0.238019720000000 ] mass: 18.998403 reduced_to: 78 - 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