# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc80ac7b-26c7-4852-8ce8-d3022d15893c/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 SiHg3(SF3)2 / P-3m1 (164) / materials id 555194](https://mdr.nims.go.jp/datasets/4ee7e951-b3a3-40aa-9c39-f34ecd7b6241) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.273102680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.636551340000000, 6.298691690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.721255240000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224492880000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.775507120000000 ] mass: 32.065000 - symbol: F # 7 coordinates: [ 0.111484990000000, 0.888515010000000, 0.292695190000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.888515010000000, 0.111484990000000, 0.707304810000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.111484990000000, 0.222969980000000, 0.292695190000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.888515010000000, 0.777030020000000, 0.707304810000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.222969980000000, 0.111484990000000, 0.707304810000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.777030020000000, 0.888515010000000, 0.292695190000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.137492902822596, 0.079381564395955, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158763128791909, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.211808078395694 ] # c*unit_cell: lattice: - [ 7.273102680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.636551340000000, 6.298691690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.721255240000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224492880000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.775507120000000 ] mass: 32.065000 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.111484990000000, 0.888515010000000, 0.292695190000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.888515010000000, 0.111484990000000, 0.707304810000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.111484990000000, 0.222969980000000, 0.292695190000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.888515010000000, 0.777030020000000, 0.707304810000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.222969980000000, 0.111484990000000, 0.707304810000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.777030020000000, 0.888515010000000, 0.292695190000000 ] mass: 18.998403 reduced_to: 12supercell: lattice: - [ 14.546205360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.273102680000000, 12.597383380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.163765719999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 200.590000 reduced_to: 37 - symbol: S # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.074830960000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.074830960000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.074830960000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.074830960000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.408164293333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.408164293333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.408164293333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.408164293333333 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.741497626666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.741497626666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.741497626666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.741497626666667 ] mass: 32.065000 reduced_to: 49 - symbol: S # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.258502373333333 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.258502373333333 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.258502373333333 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.258502373333333 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.591835706666667 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.591835706666667 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.591835706666667 ] mass: 32.065000 reduced_to: 61 - symbol: S # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.591835706666667 ] mass: 32.065000 reduced_to: 61 - symbol: S # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.925169040000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.925169040000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.925169040000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.925169040000000 ] mass: 32.065000 reduced_to: 61 - symbol: F # 73 coordinates: [ 0.055742495000000, 0.444257505000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.555742495000000, 0.444257505000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.055742495000000, 0.944257505000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.555742495000000, 0.944257505000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.055742495000000, 0.444257505000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.555742495000000, 0.444257505000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 73 - 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symbol: F # 88 coordinates: [ 0.944257505000000, 0.555742495000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.444257505000000, 0.055742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.944257505000000, 0.055742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.444257505000000, 0.555742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 85 - symbol: F # 92 coordinates: [ 0.944257505000000, 0.555742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 85 - symbol: F # 93 coordinates: [ 0.444257505000000, 0.055742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 85 - symbol: F # 94 coordinates: [ 0.944257505000000, 0.055742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 85 - symbol: F # 95 coordinates: [ 0.444257505000000, 0.555742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 85 - symbol: F # 96 coordinates: [ 0.944257505000000, 0.555742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 85 - symbol: F # 97 coordinates: [ 0.055742495000000, 0.111484990000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.555742495000000, 0.111484990000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.055742495000000, 0.611484990000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.555742495000000, 0.611484990000000, 0.097565063333333 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.055742495000000, 0.111484990000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.555742495000000, 0.111484990000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.055742495000000, 0.611484990000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.555742495000000, 0.611484990000000, 0.430898396666667 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.055742495000000, 0.111484990000000, 0.764231730000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 106 coordinates: [ 0.555742495000000, 0.111484990000000, 0.764231730000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.055742495000000, 0.611484990000000, 0.764231730000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 108 coordinates: [ 0.555742495000000, 0.611484990000000, 0.764231730000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 109 coordinates: [ 0.444257505000000, 0.388515010000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.944257505000000, 0.388515010000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.444257505000000, 0.888515010000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.944257505000000, 0.888515010000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.444257505000000, 0.388515010000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 114 coordinates: [ 0.944257505000000, 0.388515010000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 115 coordinates: [ 0.444257505000000, 0.888515010000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 116 coordinates: [ 0.944257505000000, 0.888515010000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 109 - symbol: F # 117 coordinates: [ 0.444257505000000, 0.388515010000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 118 coordinates: [ 0.944257505000000, 0.388515010000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 119 coordinates: [ 0.444257505000000, 0.888515010000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 120 coordinates: [ 0.944257505000000, 0.888515010000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 109 - symbol: F # 121 coordinates: [ 0.111484990000000, 0.055742495000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.611484990000000, 0.055742495000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.111484990000000, 0.555742495000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.611484990000000, 0.555742495000000, 0.235768270000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.111484990000000, 0.055742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.611484990000000, 0.055742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.111484990000000, 0.555742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.611484990000000, 0.555742495000000, 0.569101603333333 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.111484990000000, 0.055742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 121 - symbol: F # 130 coordinates: [ 0.611484990000000, 0.055742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 121 - symbol: F # 131 coordinates: [ 0.111484990000000, 0.555742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 121 - symbol: F # 132 coordinates: [ 0.611484990000000, 0.555742495000000, 0.902434936666667 ] mass: 18.998403 reduced_to: 121 - 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