# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6364691-2aae-4c80-8a6c-4131861b2504/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 BaAlBO3F2 / P-62c (190) / materials id 558491](https://mdr.nims.go.jp/datasets/8fa6a28f-9ca5-442f-8226-ccf9258832d4) ## 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-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.885023660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442511830000000, 4.230554590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.329397309999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Al # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 26.981539 - symbol: B # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 - symbol: O # 7 coordinates: [ 0.944015720000000, 0.323837760000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.055984280000000, 0.379822030000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.379822030000000, 0.055984280000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.323837760000000, 0.944015720000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.620177970000000, 0.676162240000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.676162240000000, 0.620177970000000, 0.250000000000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552397690000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447602310000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052397690000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947602310000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.204707299206817, 0.118187814236431, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236375628472862, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107188060147049 ] # c*unit_cell: lattice: - [ 4.885023660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442511830000000, 4.230554590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.329397309999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.944015720000000, 0.323837760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.055984280000000, 0.379822030000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.379822030000000, 0.055984280000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.323837760000000, 0.944015720000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.620177970000000, 0.676162240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.676162240000000, 0.620177970000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552397690000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447602310000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052397690000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.947602310000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 9.770047320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.885023660000000, 8.461109179999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.658794619999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 25 - symbol: B # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.472007860000000, 0.161918880000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.972007860000000, 0.161918880000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.472007860000000, 0.661918880000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.972007860000000, 0.661918880000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.472007860000000, 0.161918880000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.972007860000000, 0.161918880000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.472007860000000, 0.661918880000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.972007860000000, 0.661918880000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.027992140000000, 0.189911015000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.527992140000000, 0.189911015000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.027992140000000, 0.689911015000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.527992140000000, 0.689911015000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.027992140000000, 0.189911015000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.527992140000000, 0.189911015000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.027992140000000, 0.689911015000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.527992140000000, 0.689911015000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.189911015000000, 0.027992140000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.689911015000000, 0.027992140000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.189911015000000, 0.527992140000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.689911015000000, 0.527992140000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.189911015000000, 0.027992140000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.689911015000000, 0.027992140000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.189911015000000, 0.527992140000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.689911015000000, 0.527992140000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.161918880000000, 0.472007860000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.661918880000000, 0.472007860000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.161918880000000, 0.972007860000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.661918880000000, 0.972007860000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.161918880000000, 0.472007860000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.661918880000000, 0.472007860000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.161918880000000, 0.972007860000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.661918880000000, 0.972007860000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.310088985000000, 0.338081120000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.810088985000000, 0.338081120000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.310088985000000, 0.838081120000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.810088985000000, 0.838081120000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.310088985000000, 0.338081120000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.810088985000000, 0.338081120000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.310088985000000, 0.838081120000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.810088985000000, 0.838081120000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.338081120000000, 0.310088985000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.838081120000000, 0.310088985000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.338081120000000, 0.810088985000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.838081120000000, 0.810088985000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.338081120000000, 0.310088985000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.838081120000000, 0.310088985000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.338081120000000, 0.810088985000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.838081120000000, 0.810088985000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.276198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.276198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.276198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.276198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.776198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.776198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.776198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.776198845000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.223801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.223801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.223801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.223801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.723801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.723801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.723801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.723801155000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.026198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.026198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.026198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.026198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.526198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.526198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.526198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.526198845000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.473801155000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.473801155000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.473801155000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.473801155000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.973801155000000 ] mass: 18.998403 reduced_to: 121 - 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