# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/daaffa8b-7c21-4d4e-b1ee-b3a69e3af480/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 PbF2 / Aea2 (41) / materials id 685150](https://mdr.nims.go.jp/datasets/71f0a65a-0635-4e2c-bed9-eed43e6464ab) ## 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: "Aea2" number: 41 Hall_symbol: "A 2 -2ac"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, 2 ]primitive_cell: lattice: - [ 5.893087550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.946405520000000, 2.946447415000000 ] # b - [ 0.000000000000000, -2.946405520000000, 2.946447415000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.030124100000000, 0.030124100000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.530124100000000, 0.530124100000000 ] mass: 207.200000 - symbol: F # 3 coordinates: [ 0.249933510000000, 0.530070600000000, 0.030052220000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.750066490000000, 0.030052220000000, 0.530070600000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.250066490000000, 0.030070600000000, 0.530052220000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.749933510000000, 0.530052220000000, 0.030070600000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.169690334907717, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169698297334170, 0.169695884424939 ] # b* - [ 0.000000000000000, -0.169698297334170, 0.169695884424939 ] # c*unit_cell: lattice: - [ 5.893087550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.892811040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.892894830000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.530124100000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.030124100000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.030124100000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.530124100000000 ] mass: 207.200000 reduced_to: 2 - symbol: F # 5 coordinates: [ 0.249933510000000, 0.750009190000000, 0.780061410000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.750066490000000, 0.249990810000000, 0.780061410000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.250066490000000, 0.250009190000000, 0.780061410000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.749933510000000, 0.749990810000000, 0.780061410000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.249933510000000, 0.250009190000000, 0.280061410000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 10 coordinates: [ 0.750066490000000, 0.749990810000000, 0.280061410000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 11 coordinates: [ 0.250066490000000, 0.750009190000000, 0.280061410000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.749933510000000, 0.249990810000000, 0.280061410000000 ] mass: 18.998403 reduced_to: 8supercell: lattice: - [ 11.786175099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.678433120000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.785789660000001 ] # c points: - symbol: Pb # 1 coordinates: [ 0.250000000000000, 0.166666666666667, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.750000000000000, 0.166666666666667, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.250000000000000, 0.833333333333333, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.750000000000000, 0.833333333333333, 0.265062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.250000000000000, 0.166666666666667, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 8 coordinates: [ 0.750000000000000, 0.166666666666667, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 11 coordinates: [ 0.250000000000000, 0.833333333333333, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 12 coordinates: [ 0.750000000000000, 0.833333333333333, 0.765062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.166666666666667, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.833333333333333, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.833333333333333, 0.015062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.833333333333333, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.833333333333333, 0.515062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.333333333333333, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.333333333333333, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 29 coordinates: [ 0.250000000000000, 0.666666666666667, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 30 coordinates: [ 0.750000000000000, 0.666666666666667, 0.015062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.333333333333333, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.333333333333333, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.666666666666667, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.666666666666667, 0.515062050000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 39 coordinates: [ 0.000000000000000, 0.333333333333333, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.333333333333333, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 41 coordinates: [ 0.000000000000000, 0.666666666666667, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 42 coordinates: [ 0.500000000000000, 0.666666666666667, 0.265062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.333333333333333, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 46 coordinates: [ 0.500000000000000, 0.333333333333333, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.666666666666667, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 48 coordinates: [ 0.500000000000000, 0.666666666666667, 0.765062050000000 ] mass: 207.200000 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.124966755000000, 0.250003063333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.624966755000000, 0.250003063333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.124966755000000, 0.583336396666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.624966755000000, 0.583336396666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.124966755000000, 0.916669730000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.624966755000000, 0.916669730000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.124966755000000, 0.250003063333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.624966755000000, 0.250003063333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.124966755000000, 0.583336396666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.624966755000000, 0.583336396666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.124966755000000, 0.916669730000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.624966755000000, 0.916669730000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.375033245000000, 0.083330270000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.875033245000000, 0.083330270000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.375033245000000, 0.416663603333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.875033245000000, 0.416663603333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.375033245000000, 0.749996936666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.875033245000000, 0.749996936666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.375033245000000, 0.083330270000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.875033245000000, 0.083330270000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.375033245000000, 0.416663603333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.875033245000000, 0.416663603333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.375033245000000, 0.749996936666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.875033245000000, 0.749996936666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 73 coordinates: [ 0.125033245000000, 0.083336396666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.625033245000000, 0.083336396666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.125033245000000, 0.416669730000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.625033245000000, 0.416669730000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.125033245000000, 0.750003063333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.625033245000000, 0.750003063333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.125033245000000, 0.083336396666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.625033245000000, 0.083336396666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.125033245000000, 0.416669730000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 82 coordinates: [ 0.625033245000000, 0.416669730000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 83 coordinates: [ 0.125033245000000, 0.750003063333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 84 coordinates: [ 0.625033245000000, 0.750003063333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 85 coordinates: [ 0.374966755000000, 0.249996936666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.874966755000000, 0.249996936666667, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.374966755000000, 0.583330270000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.874966755000000, 0.583330270000000, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.374966755000000, 0.916663603333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.874966755000000, 0.916663603333333, 0.390030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.374966755000000, 0.249996936666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 92 coordinates: [ 0.874966755000000, 0.249996936666667, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 93 coordinates: [ 0.374966755000000, 0.583330270000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 94 coordinates: [ 0.874966755000000, 0.583330270000000, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 95 coordinates: [ 0.374966755000000, 0.916663603333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 96 coordinates: [ 0.874966755000000, 0.916663603333333, 0.890030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 97 coordinates: [ 0.124966755000000, 0.083336396666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 98 coordinates: [ 0.624966755000000, 0.083336396666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 99 coordinates: [ 0.124966755000000, 0.416669730000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 100 coordinates: [ 0.624966755000000, 0.416669730000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 101 coordinates: [ 0.124966755000000, 0.750003063333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 102 coordinates: [ 0.624966755000000, 0.750003063333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 103 coordinates: [ 0.124966755000000, 0.083336396666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 104 coordinates: [ 0.624966755000000, 0.083336396666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 105 coordinates: [ 0.124966755000000, 0.416669730000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 106 coordinates: [ 0.624966755000000, 0.416669730000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 107 coordinates: [ 0.124966755000000, 0.750003063333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 108 coordinates: [ 0.624966755000000, 0.750003063333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 109 coordinates: [ 0.375033245000000, 0.249996936666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 110 coordinates: [ 0.875033245000000, 0.249996936666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 111 coordinates: [ 0.375033245000000, 0.583330270000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 112 coordinates: [ 0.875033245000000, 0.583330270000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 113 coordinates: [ 0.375033245000000, 0.916663603333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 114 coordinates: [ 0.875033245000000, 0.916663603333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 115 coordinates: [ 0.375033245000000, 0.249996936666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 116 coordinates: [ 0.875033245000000, 0.249996936666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 117 coordinates: [ 0.375033245000000, 0.583330270000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 118 coordinates: [ 0.875033245000000, 0.583330270000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 119 coordinates: [ 0.375033245000000, 0.916663603333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 120 coordinates: [ 0.875033245000000, 0.916663603333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 121 coordinates: [ 0.125033245000000, 0.250003063333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 122 coordinates: [ 0.625033245000000, 0.250003063333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 123 coordinates: [ 0.125033245000000, 0.583336396666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 124 coordinates: [ 0.625033245000000, 0.583336396666667, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 125 coordinates: [ 0.125033245000000, 0.916669730000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 126 coordinates: [ 0.625033245000000, 0.916669730000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 127 coordinates: [ 0.125033245000000, 0.250003063333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 128 coordinates: [ 0.625033245000000, 0.250003063333333, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 129 coordinates: [ 0.125033245000000, 0.583336396666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 130 coordinates: [ 0.625033245000000, 0.583336396666667, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 131 coordinates: [ 0.125033245000000, 0.916669730000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 132 coordinates: [ 0.625033245000000, 0.916669730000000, 0.640030705000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 133 coordinates: [ 0.374966755000000, 0.083330270000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 134 coordinates: [ 0.874966755000000, 0.083330270000000, 0.140030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 135 coordinates: [ 0.374966755000000, 0.416663603333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 136 coordinates: [ 0.874966755000000, 0.416663603333333, 0.140030705000000 ] mass: 18.998403 reduced_to: 85 - 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