# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc750657-18a9-4219-853b-a67740ea762f/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 Cs3LiF4 / C2/m (12) / materials id 559766](https://mdr.nims.go.jp/datasets/e984289a-41e3-4fa1-9da6-d1e804cec9bc) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.762768015000000, -2.993986455000000, -0.004080755000000 ] # a - [ 6.762768015000000, 2.993986455000000, -0.004080755000000 ] # b - [ -2.100191940000000, 0.000000000000000, 8.539868609999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.572308960000000, 0.572308960000000, 0.732712100000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.133344540000000, 0.133344540000000, 0.402984210000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.310925430000000, 0.310925430000000, 0.853050300000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.427691040000000, 0.427691040000000, 0.267287900000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.689074570000000, 0.689074570000000, 0.146949700000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.866655460000000, 0.866655460000000, 0.597015790000000 ] mass: 132.905452 - symbol: Li # 7 coordinates: [ 0.918778740000000, 0.918778740000000, 0.042659360000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.081221260000000, 0.081221260000000, 0.957340640000000 ] mass: 6.941000 - symbol: F # 9 coordinates: [ 0.643957040000000, 0.643957040000000, 0.451259940000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.765449150000000, 0.234550850000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.088829810000000, 0.088829810000000, 0.743511440000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.793779490000000, 0.793779490000000, 0.892560040000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.911170190000000, 0.911170190000000, 0.256488560000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.356042960000000, 0.356042960000000, 0.548740060000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.234550850000000, 0.765449150000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.206220510000000, 0.206220510000000, 0.107439960000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.073945196431787, -0.167001423525144, 0.018185186756375 ] # a* - [ 0.073945196431787, 0.167001423525144, 0.018185186756375 ] # b* - [ 0.000070669056831, 0.000000000000000, 0.117115199806753 ] # c*unit_cell: lattice: - [ 13.525536030000000, 0.000000000000000, -0.008161510000000 ] # a - [ 0.000000000000000, 5.987972910000000, 0.000000000000000 ] # b - [ -2.100191940000000, 0.000000000000000, 8.539868609999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.072308960000000, 0.500000000000000, 0.732712100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.133344540000000, 0.000000000000000, 0.402984210000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.310925430000000, 0.000000000000000, 0.853050300000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.427691040000000, 0.000000000000000, 0.267287900000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.189074570000000, 0.500000000000000, 0.146949700000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.366655460000000, 0.500000000000000, 0.597015790000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.572308960000000, 0.000000000000000, 0.732712100000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.633344540000000, 0.500000000000000, 0.402984210000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.810925430000000, 0.500000000000000, 0.853050300000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.927691040000000, 0.500000000000000, 0.267287900000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.689074570000000, 0.000000000000000, 0.146949700000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.866655460000000, 0.000000000000000, 0.597015790000000 ] mass: 132.905452 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.418778740000000, 0.500000000000000, 0.042659360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.081221260000000, 0.000000000000000, 0.957340640000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.918778740000000, 0.000000000000000, 0.042659360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.581221260000000, 0.500000000000000, 0.957340640000000 ] mass: 6.941000 reduced_to: 14 - symbol: F # 17 coordinates: [ 0.143957040000000, 0.500000000000000, 0.451259940000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.234550850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.088829810000000, 0.000000000000000, 0.743511440000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.293779490000000, 0.500000000000000, 0.892560040000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.411170190000000, 0.500000000000000, 0.256488560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.356042960000000, 0.000000000000000, 0.548740060000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.765449150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.206220510000000, 0.000000000000000, 0.107439960000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.643957040000000, 0.000000000000000, 0.451259940000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.734550850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 27 coordinates: [ 0.588829810000000, 0.500000000000000, 0.743511440000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 28 coordinates: [ 0.793779490000000, 0.000000000000000, 0.892560040000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 29 coordinates: [ 0.911170190000000, 0.000000000000000, 0.256488560000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 30 coordinates: [ 0.856042960000000, 0.500000000000000, 0.548740060000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.265449150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 32 coordinates: [ 0.706220510000000, 0.500000000000000, 0.107439960000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 13.525536030000000, 0.000000000000000, -0.008161510000000 ] # a - [ 0.000000000000000, 11.975945820000000, 0.000000000000000 ] # b - [ -4.200383880000000, 0.000000000000000, 17.079737219999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.072308960000000, 0.250000000000000, 0.366356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.072308960000000, 0.750000000000000, 0.366356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.072308960000000, 0.250000000000000, 0.866356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.072308960000000, 0.750000000000000, 0.866356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.133344540000000, 0.000000000000000, 0.201492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.133344540000000, 0.500000000000000, 0.201492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.133344540000000, 0.000000000000000, 0.701492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.133344540000000, 0.500000000000000, 0.701492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.310925430000000, 0.000000000000000, 0.426525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.310925430000000, 0.500000000000000, 0.426525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.310925430000000, 0.000000000000000, 0.926525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.310925430000000, 0.500000000000000, 0.926525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.427691040000000, 0.000000000000000, 0.133643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.427691040000000, 0.500000000000000, 0.133643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.427691040000000, 0.000000000000000, 0.633643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.427691040000000, 0.500000000000000, 0.633643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.189074570000000, 0.250000000000000, 0.073474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.189074570000000, 0.750000000000000, 0.073474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.189074570000000, 0.250000000000000, 0.573474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.189074570000000, 0.750000000000000, 0.573474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.366655460000000, 0.250000000000000, 0.298507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.366655460000000, 0.750000000000000, 0.298507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.366655460000000, 0.250000000000000, 0.798507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.366655460000000, 0.750000000000000, 0.798507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.572308960000000, 0.000000000000000, 0.366356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.572308960000000, 0.500000000000000, 0.366356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.572308960000000, 0.000000000000000, 0.866356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.572308960000000, 0.500000000000000, 0.866356050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.633344540000000, 0.250000000000000, 0.201492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.633344540000000, 0.750000000000000, 0.201492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.633344540000000, 0.250000000000000, 0.701492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.633344540000000, 0.750000000000000, 0.701492105000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.810925430000000, 0.250000000000000, 0.426525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.810925430000000, 0.750000000000000, 0.426525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.810925430000000, 0.250000000000000, 0.926525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.810925430000000, 0.750000000000000, 0.926525150000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.927691040000000, 0.250000000000000, 0.133643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.927691040000000, 0.750000000000000, 0.133643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.927691040000000, 0.250000000000000, 0.633643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.927691040000000, 0.750000000000000, 0.633643950000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.689074570000000, 0.000000000000000, 0.073474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.689074570000000, 0.500000000000000, 0.073474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.689074570000000, 0.000000000000000, 0.573474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.689074570000000, 0.500000000000000, 0.573474850000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.866655460000000, 0.000000000000000, 0.298507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.866655460000000, 0.500000000000000, 0.298507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.866655460000000, 0.000000000000000, 0.798507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.866655460000000, 0.500000000000000, 0.798507895000000 ] mass: 132.905452 reduced_to: 21 - symbol: Li # 49 coordinates: [ 0.418778740000000, 0.250000000000000, 0.021329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.418778740000000, 0.750000000000000, 0.021329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.418778740000000, 0.250000000000000, 0.521329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.418778740000000, 0.750000000000000, 0.521329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.081221260000000, 0.000000000000000, 0.478670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.081221260000000, 0.500000000000000, 0.478670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.081221260000000, 0.000000000000000, 0.978670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.081221260000000, 0.500000000000000, 0.978670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.918778740000000, 0.000000000000000, 0.021329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 58 coordinates: [ 0.918778740000000, 0.500000000000000, 0.021329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 59 coordinates: [ 0.918778740000000, 0.000000000000000, 0.521329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 60 coordinates: [ 0.918778740000000, 0.500000000000000, 0.521329680000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 61 coordinates: [ 0.581221260000000, 0.250000000000000, 0.478670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 62 coordinates: [ 0.581221260000000, 0.750000000000000, 0.478670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 63 coordinates: [ 0.581221260000000, 0.250000000000000, 0.978670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 64 coordinates: [ 0.581221260000000, 0.750000000000000, 0.978670320000000 ] mass: 6.941000 reduced_to: 53 - symbol: F # 65 coordinates: [ 0.143957040000000, 0.250000000000000, 0.225629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.143957040000000, 0.750000000000000, 0.225629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.143957040000000, 0.250000000000000, 0.725629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.143957040000000, 0.750000000000000, 0.725629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.000000000000000, 0.117275425000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.617275425000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.000000000000000, 0.117275425000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.000000000000000, 0.617275425000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.088829810000000, 0.000000000000000, 0.371755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.088829810000000, 0.500000000000000, 0.371755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.088829810000000, 0.000000000000000, 0.871755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.088829810000000, 0.500000000000000, 0.871755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.293779490000000, 0.250000000000000, 0.446280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.293779490000000, 0.750000000000000, 0.446280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.293779490000000, 0.250000000000000, 0.946280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.293779490000000, 0.750000000000000, 0.946280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.411170190000000, 0.250000000000000, 0.128244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.411170190000000, 0.750000000000000, 0.128244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.411170190000000, 0.250000000000000, 0.628244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.411170190000000, 0.750000000000000, 0.628244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.356042960000000, 0.000000000000000, 0.274370030000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.356042960000000, 0.500000000000000, 0.274370030000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.356042960000000, 0.000000000000000, 0.774370030000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.356042960000000, 0.500000000000000, 0.774370030000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.000000000000000, 0.382724575000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.000000000000000, 0.882724575000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.000000000000000, 0.382724575000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.000000000000000, 0.882724575000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.206220510000000, 0.000000000000000, 0.053719980000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.206220510000000, 0.500000000000000, 0.053719980000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.206220510000000, 0.000000000000000, 0.553719980000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.206220510000000, 0.500000000000000, 0.553719980000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.643957040000000, 0.000000000000000, 0.225629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 98 coordinates: [ 0.643957040000000, 0.500000000000000, 0.225629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 99 coordinates: [ 0.643957040000000, 0.000000000000000, 0.725629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 100 coordinates: [ 0.643957040000000, 0.500000000000000, 0.725629970000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 101 coordinates: [ 0.500000000000000, 0.367275425000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 102 coordinates: [ 0.500000000000000, 0.867275425000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 103 coordinates: [ 0.500000000000000, 0.367275425000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.867275425000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 105 coordinates: [ 0.588829810000000, 0.250000000000000, 0.371755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 106 coordinates: [ 0.588829810000000, 0.750000000000000, 0.371755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 107 coordinates: [ 0.588829810000000, 0.250000000000000, 0.871755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 108 coordinates: [ 0.588829810000000, 0.750000000000000, 0.871755720000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 109 coordinates: [ 0.793779490000000, 0.000000000000000, 0.446280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 110 coordinates: [ 0.793779490000000, 0.500000000000000, 0.446280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 111 coordinates: [ 0.793779490000000, 0.000000000000000, 0.946280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 112 coordinates: [ 0.793779490000000, 0.500000000000000, 0.946280020000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 113 coordinates: [ 0.911170190000000, 0.000000000000000, 0.128244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 114 coordinates: [ 0.911170190000000, 0.500000000000000, 0.128244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 115 coordinates: [ 0.911170190000000, 0.000000000000000, 0.628244280000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 116 coordinates: [ 0.911170190000000, 0.500000000000000, 0.628244280000000 ] mass: 18.998403 reduced_to: 81 - 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