# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f52df0ff-4927-4adf-976f-79b3a38e28bb/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 GaF3 / R-3c (167) / materials id 588](https://mdr.nims.go.jp/datasets/40ae96a0-0d7f-4a70-b0af-ccb499e5ece0) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.484641110000003, 1.434508213333332, 4.382027589999995 ] # a - [ -2.484641109999997, 1.434508213333332, 4.382027589999995 ] # b - [ 0.000000000000003, -2.869016426666668, 4.382027589999995 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.630201680000003, 0.869798330000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.630201680000000, 0.869798330000003, 0.250000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.130201670000000, 0.750000000000002, 0.369798330000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.369798330000000, 0.130201670000002, 0.750000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.750000000000000, 0.369798330000002, 0.130201670000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.869798330000000, 0.250000000000002, 0.630201680000000 ] mass: 18.998403 - symbol: Ga # 7 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.201236306518329, 0.116183835768627, 0.076068287222567 ] # a* - [ -0.201236306518329, 0.116183835768627, 0.076068287222567 ] # b* - [ 0.000000000000000, -0.232367671537254, 0.076068287222567 ] # c*unit_cell: lattice: - [ 4.969282220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.484641110000000, 4.303524640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.146082770000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.046868340000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.713535010000000, 0.666666670000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.380201670000000, 0.380201670000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.619798330000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.619798330000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.953131660000000, 0.286464990000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.380201670000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.380201670000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.046868340000000, 0.713535010000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.286464990000000, 0.333333330000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.666666670000000, 0.953131660000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.619798330000000, 0.619798330000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.666666670000000, 0.713535010000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.046868340000000, 0.333333330000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.713535010000000, 0.046868340000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.953131660000000, 0.666666670000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.333333330000000, 0.286464990000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.286464990000000, 0.953131660000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 6 - symbol: Ga # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 20supercell: lattice: - [ 9.938564440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.969282220000000, 8.607049280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.146082770000000 ] # c points: - symbol: F # 1 coordinates: [ 0.166666665000000, 0.023434170000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.666666665000000, 0.023434170000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.166666665000000, 0.523434170000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.666666665000000, 0.523434170000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.356767505000000, 0.333333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.856767505000000, 0.333333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.356767505000000, 0.833333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.856767505000000, 0.833333335000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.190100835000000, 0.190100835000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.690100835000000, 0.190100835000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.190100835000000, 0.690100835000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.690100835000000, 0.690100835000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.309899165000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.809899165000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.309899165000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.809899165000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.309899165000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.309899165000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.809899165000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.809899165000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.476565830000000, 0.143232495000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.976565830000000, 0.143232495000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.476565830000000, 0.643232495000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.976565830000000, 0.643232495000000, 0.916666670000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.190100835000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.190100835000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 27 coordinates: [ 0.000000000000000, 0.690100835000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 28 coordinates: [ 0.500000000000000, 0.690100835000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 29 coordinates: [ 0.190100835000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 30 coordinates: [ 0.690100835000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 31 coordinates: [ 0.190100835000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 32 coordinates: [ 0.690100835000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 33 coordinates: [ 0.023434170000000, 0.356767505000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 34 coordinates: [ 0.523434170000000, 0.356767505000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 35 coordinates: [ 0.023434170000000, 0.856767505000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 36 coordinates: [ 0.523434170000000, 0.856767505000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 37 coordinates: [ 0.143232495000000, 0.166666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 38 coordinates: [ 0.643232495000000, 0.166666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 39 coordinates: [ 0.143232495000000, 0.666666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 40 coordinates: [ 0.643232495000000, 0.666666665000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 41 coordinates: [ 0.333333335000000, 0.476565830000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 42 coordinates: [ 0.833333335000000, 0.476565830000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 43 coordinates: [ 0.333333335000000, 0.976565830000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 44 coordinates: [ 0.833333335000000, 0.976565830000000, 0.083333330000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 45 coordinates: [ 0.309899165000000, 0.309899165000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.809899165000000, 0.309899165000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 47 coordinates: [ 0.309899165000000, 0.809899165000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 48 coordinates: [ 0.809899165000000, 0.809899165000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 49 coordinates: [ 0.333333335000000, 0.356767505000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.833333335000000, 0.356767505000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.333333335000000, 0.856767505000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 52 coordinates: [ 0.833333335000000, 0.856767505000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.023434170000000, 0.166666665000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.523434170000000, 0.166666665000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.023434170000000, 0.666666665000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.523434170000000, 0.666666665000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.356767505000000, 0.023434170000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.856767505000000, 0.023434170000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.356767505000000, 0.523434170000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.856767505000000, 0.523434170000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.476565830000000, 0.333333335000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.976565830000000, 0.333333335000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.476565830000000, 0.833333335000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.976565830000000, 0.833333335000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.166666665000000, 0.143232495000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.666666665000000, 0.143232495000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.166666665000000, 0.643232495000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.666666665000000, 0.643232495000000, 0.416666670000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.143232495000000, 0.476565830000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.643232495000000, 0.476565830000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.143232495000000, 0.976565830000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.643232495000000, 0.976565830000000, 0.583333330000000 ] mass: 18.998403 reduced_to: 21 - symbol: Ga # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 69.723000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.211911810000000, -0.274705350000000, 0.462314420000000 ] - [ -0.274705350000000, -0.894709400000000, 0.266917350000000 ] - [ 0.460290770000000, 0.265749000000000, -1.091233390000000 ]- # 2 (F) - [ -0.736108190844504, 0.000000002329322, -0.000000004247958 ] - [ 0.000000002469030, -1.370513019155496, -0.533834707357679 ] - [ 0.000000000088834, -0.531497999846135, -1.091233390000000 ]- # 3 (F) - [ -1.211911814155496, 0.274705347461116, -0.462314415752042 ] - [ 0.274705347740532, -0.894709395844505, 0.266917357357679 ] - [ -0.460290770088834, 0.265748999846135, -1.091233389999999 ]- # 4 (F) - [ -0.736108190844504, 0.000000002329322, -0.000000004247958 ] - [ 0.000000002469030, -1.370513019155496, -0.533834707357679 ] - [ 0.000000000088834, -0.531497999846135, -1.091233390000000 ]- # 5 (F) - [ -1.211911810000000, -0.274705350000000, 0.462314420000000 ] - [ -0.274705350000000, -0.894709400000000, 0.266917350000000 ] - [ 0.460290770000000, 0.265749000000000, -1.091233390000000 ]- # 6 (F) - [ -1.211911814155496, 0.274705347461116, -0.462314415752042 ] - [ 0.274705347740532, -0.894709395844505, 0.266917357357679 ] - [ -0.460290770088834, 0.265748999846135, -1.091233389999999 ]- # 7 (Ga) - [ 3.159931820000000, 0.311007750000000, 0.000000000000000 ] - [ -0.311007750000000, 3.159931810000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.273700160000000 ]- # 8 (Ga) - [ 3.159931812431510, -0.311007754211499, 0.000000000000000 ] - [ 0.311007745788501, 3.159931817568490, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.273700160000000 ]dielectric_constant: - [ 2.330983690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.330983690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.362146170000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1068686000000000, -0.0323515500000000, 0.0623570500000000 ] - [ 0.0035518200000000, 0.0005801700000000, -0.0009779700000000 ] - [ -0.0006996600000000, -0.0008540000000000, 0.0006892800000000 ] - [ 0.0011235500000000, 0.0019708500000000, -0.0004781900000000 ] - [ -0.0015625700000000, 0.0081112900000000, 0.0032505400000000 ] - [ 0.0012531700000000, -0.0008849400000000, -0.0000926700000000 ] - [ 0.0015076700000000, -0.0019591000000000, -0.0002096200000000 ] - [ 0.0080475000000000, 0.0136133400000000, 0.0043643400000000 ] - [ -0.0046348300000000, 0.0009492300000000, -0.0014842600000000 ] - [ 0.0011887800000000, -0.0000783400000000, 0.0002220900000000 ] - [ 0.0001812000000000, -0.0010914800000000, 0.0001246300000000 ] - [ 0.0006172300000000, 0.0003095100000000, 0.0011123300000000 ] - [ 0.0040472900000000, -0.0060212000000000, -0.0126279200000000 ] - [ 0.0008249500000000, 0.0007093500000000, 0.0012861700000000 ] - [ -0.0001381500000000, 0.0001252700000000, 0.0000291800000000 ] - [ 0.0002161400000000, 0.0006412600000000, 0.0003975000000000 ] - [ -0.0008431500000000, -0.0008415700000000, 0.0015303500000000 ] - [ 0.0010185000000000, 0.0014415400000000, -0.0014048000000000 ] - [ -0.0024899700000000, -0.0004929800000000, 0.0020124900000000 ] - [ 0.0009583200000000, 0.0001698700000000, -0.0004196800000000 ] - [ 0.0178978300000000, 0.0030511500000000, 0.0044014900000000 ] - [ 0.0175753400000000, -0.0080852100000000, 0.0054748700000000 ] - [ 0.0004869000000000, 0.0004408300000000, 0.0002908700000000 ] - [ -0.0010031500000000, 0.0005042700000000, 0.0000260700000000 ] - [ 0.0008318500000000, 0.0000527500000000, -0.0009985500000000 ] - [ -0.0002226800000000, -0.0000245000000000, 0.0002379700000000 ] - [ 0.0000931700000000, 0.0004734800000000, -0.0008652300000000 ] - [ 0.0002385300000000, -0.0000146700000000, -0.0001649000000000 ] - [ -0.0006407500000000, -0.0003946700000000, -0.0005430200000000 ] - [ 0.0003182700000000, -0.0001540500000000, -0.0003390900000000 ] - [ -0.0000818500000000, -0.0003842600000000, -0.0003020900000000 ] - [ 0.0000302500000000, 0.0003152600000000, 0.0000537500000000 ] - [ 0.0006522400000000, -0.0008615400000000, 0.0001856600000000 ] - [ 0.0002004500000000, 0.0005309800000000, 0.0007042800000000 ] - [ -0.0046127400000000, 0.0049028400000000, -0.0075823700000000 ] - [ 0.0012125200000000, -0.0003528400000000, 0.0006946200000000 ] - [ 0.0006420000000000, -0.0079299200000000, -0.0087274200000000 ] - [ 0.0008644400000000, 0.0007444700000000, 0.0013439900000000 ] - [ -0.0005829800000000, -0.0000693800000000, 0.0002238600000000 ] - [ 0.0004404200000000, 0.0007837900000000, 0.0001352300000000 ] - [ -0.0010329900000000, -0.0007699900000000, 0.0011020200000000 ] - [ 0.0004373100000000, 0.0004376200000000, -0.0002061800000000 ] - [ -0.0002025000000000, -0.0018625400000000, 0.0039413300000000 ] - [ 0.0019496600000000, 0.0008979100000000, -0.0017520400000000 ] - [ -0.0007692200000000, -0.0000692900000000, -0.0009475900000000 ] - [ 0.0003102400000000, 0.0000657600000000, 0.0000737500000000 ] - [ -0.0000078000000000, -0.0001964700000000, 0.0001493800000000 ] - [ -0.0000043700000000, 0.0003965400000000, -0.0005949900000000 ] - [ 0.0000679900000000, 0.0002427600000000, -0.0003772100000000 ] - [ 0.0002267800000000, 0.0000898400000000, -0.0001492500000000 ] - [ 0.0008113800000000, -0.0001818900000000, -0.0012838400000000 ] - [ -0.0002509900000000, -0.0001233100000000, 0.0002766400000000 ] - [ -0.0003392800000000, -0.0001366400000000, -0.0002533000000000 ] - [ 0.0003426100000000, 0.0000133900000000, -0.0005440600000000 ] - [ -0.0001698600000000, -0.0002759800000000, -0.0001995400000000 ] - [ 0.0001204600000000, 0.0000812600000000, 0.0000236800000000 ] - [ -0.0002885800000000, 0.0001331600000000, -0.0004986100000000 ] - [ -0.0000961400000000, 0.0000535900000000, -0.0003524100000000 ] - [ -0.0001284600000000, 0.0000535300000000, -0.0003071400000000 ] - [ -0.0001326800000000, 0.0001100400000000, -0.0003470600000000 ] - [ -0.0000641800000000, -0.0000698800000000, -0.0003416100000000 ] - [ 0.0000760200000000, -0.0002266800000000, -0.0003570600000000 ] - [ 0.0001258000000000, -0.0002016600000000, -0.0003655800000000 ] - [ -0.0000716900000000, -0.0002689300000000, -0.0004738700000000 ] - [ 0.0000715100000000, 0.0001517900000000, -0.0004887900000000 ] - [ 0.0002876800000000, 0.0000991400000000, -0.0003609600000000 ] - [ 0.0000536000000000, -0.0000238100000000, -0.0002832300000000 ] - [ 0.0001497300000000, 0.0001803400000000, -0.0003278900000000 ] - [ -0.0000721000000000, -0.0001003400000000, -0.0000234200000000 ] - [ -0.0000807300000000, 0.0003725800000000, -0.0003575700000000 ] - [ -0.0011118300000000, 0.0000943300000000, -0.0010118100000000 ] - [ 0.0004921200000000, -0.0000753500000000, 0.0001606800000000 ] - [ 0.0205109000000000, 0.0148939900000000, -0.0151972900000000 ] - [ -0.0075777700000000, 0.0007134500000000, -0.0047976700000000 ] - [ -0.0010373800000000, 0.0019170300000000, -0.0001192000000000 ] - [ 0.0025293500000000, -0.0056268900000000, -0.0047567100000000 ] - [ 0.0019294700000000, -0.0006771500000000, 0.0004750600000000 ] - [ -0.0018482900000000, -0.0012358500000000, 0.0011350700000000 ] - [ 0.0032866000000000, 0.0048783200000000, 0.0033868900000000 ] - [ -0.0015097700000000, -0.0003804500000000, -0.0009935500000000 ] - [ -0.0006883900000000, 0.0039443400000000, 0.0024597200000000 ] - [ -0.0006621200000000, -0.0012312700000000, -0.0009712200000000 ] - [ 0.0051446900000000, 0.0011212800000000, 0.0006473100000000 ] - [ -0.0021905800000000, -0.0010624200000000, 0.0011764400000000 ] - [ 0.0481033800000000, 0.0052543700000000, -0.0294815100000000 ] - [ -0.0071270400000000, 0.0041833100000000, -0.0052883300000000 ] - [ 0.0001534500000000, 0.0008596500000000, -0.0004368100000000 ] - [ -0.0011461500000000, -0.0037718200000000, -0.0027187600000000 ] - [ 0.0008116200000000, 0.0001905500000000, 0.0010208300000000 ] - [ -0.0008767500000000, -0.0001476900000000, 0.0014436200000000 ] - [ -0.0000230800000000, 0.0002380900000000, 0.0007545500000000 ] - [ 0.0000184300000000, -0.0004136900000000, 0.0008557700000000 ] - [ 0.0009022500000000, -0.0001192800000000, 0.0010790200000000 ] - [ -0.0008139100000000, 0.0001450600000000, 0.0010228800000000 ] - [ -0.0000491200000000, 0.0003922200000000, 0.0006772300000000 ] - [ -0.0001785400000000, -0.0005312400000000, 0.0011733500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1092086500000000, 0.0318940100000000, -0.0640168900000000 ] - [ -0.0035193500000000, -0.0006033000000000, 0.0009110900000000 ] - [ 0.0007408600000000, 0.0008493900000000, -0.0007616100000000 ] - [ -0.0011045600000000, -0.0020023100000000, 0.0004220900000000 ] - [ 0.0014889900000000, -0.0082097900000000, -0.0033380700000000 ] - [ -0.0012956300000000, 0.0008892100000000, 0.0000356500000000 ] - [ -0.0015246900000000, 0.0019129000000000, 0.0001319100000000 ] - [ -0.0082396300000000, -0.0138735700000000, -0.0044947200000000 ] - [ 0.0046460800000000, -0.0010984500000000, 0.0015745600000000 ] - [ -0.0012428500000000, -0.0000090200000000, -0.0002290900000000 ] - [ -0.0002232400000000, 0.0010017900000000, -0.0001198300000000 ] - [ -0.0006773100000000, -0.0003957800000000, -0.0011273300000000 ] - [ -0.0039323000000000, 0.0059884500000000, 0.0125025800000000 ] - [ -0.0007299700000000, -0.0007214400000000, -0.0013041100000000 ] - [ 0.0002344100000000, -0.0001308700000000, -0.0000293900000000 ] - [ -0.0001176900000000, -0.0006392700000000, -0.0003980600000000 ] - [ 0.0008105500000000, 0.0009380000000000, -0.0015497200000000 ] - [ -0.0010903600000000, -0.0013689900000000, 0.0014167400000000 ] - [ 0.0024508500000000, 0.0005966000000000, -0.0020051900000000 ] - [ -0.0010083100000000, -0.0000941200000000, 0.0004199900000000 ] - [ -0.0175802900000000, -0.0028819800000000, -0.0044292100000000 ] - [ -0.0179096400000000, 0.0083197200000000, -0.0056197800000000 ] - [ -0.0004930200000000, -0.0004143600000000, -0.0003567000000000 ] - [ 0.0010096800000000, -0.0004602400000000, -0.0000894200000000 ] - [ -0.0007776300000000, -0.0001335800000000, 0.0009979600000000 ] - [ 0.0002671600000000, -0.0000527100000000, -0.0002345000000000 ] - [ -0.0000430000000000, -0.0005566100000000, 0.0008674400000000 ] - [ -0.0002064500000000, -0.0000773400000000, 0.0001821700000000 ] - [ 0.0005493400000000, 0.0003975600000000, 0.0005490200000000 ] - [ -0.0004214300000000, 0.0001607400000000, 0.0003509000000000 ] - [ -0.0000115300000000, 0.0003969000000000, 0.0003103900000000 ] - [ -0.0001234000000000, -0.0003172400000000, -0.0000545600000000 ] - [ -0.0006478900000000, 0.0008242500000000, -0.0001177300000000 ] - [ -0.0002019400000000, -0.0005649300000000, -0.0006441100000000 ] - [ 0.0046735800000000, -0.0049662500000000, 0.0076746800000000 ] - [ -0.0012194500000000, 0.0003078800000000, -0.0006317900000000 ] - [ -0.0005624400000000, 0.0079925700000000, 0.0088305700000000 ] - [ -0.0008311600000000, -0.0007104200000000, -0.0012640500000000 ] - [ 0.0006180300000000, 0.0000894900000000, -0.0001575000000000 ] - [ -0.0004044500000000, -0.0007826100000000, -0.0000775400000000 ] - [ 0.0010041600000000, 0.0007896600000000, -0.0010472100000000 ] - [ -0.0004767600000000, -0.0004269100000000, 0.0002777400000000 ] - [ 0.0001677900000000, 0.0018646700000000, -0.0038354000000000 ] - [ -0.0019717600000000, -0.0008761100000000, 0.0018133400000000 ] - [ 0.0008236600000000, 0.0001569600000000, 0.0009561300000000 ] - [ -0.0002674500000000, 0.0000286300000000, -0.0000764100000000 ] - [ 0.0000596100000000, 0.0002752000000000, -0.0001407400000000 ] - [ 0.0000667000000000, -0.0003137400000000, 0.0006080000000000 ] - [ -0.0000720000000000, -0.0002838600000000, 0.0004494400000000 ] - [ -0.0002270600000000, -0.0001332000000000, 0.0002150200000000 ] - [ -0.0008026100000000, 0.0001419500000000, 0.0013442100000000 ] - [ 0.0002457500000000, 0.0000786800000000, -0.0002077500000000 ] - [ 0.0003101300000000, 0.0001707600000000, 0.0003318500000000 ] - [ -0.0003741500000000, 0.0000096600000000, 0.0006073500000000 ] - [ 0.0001336800000000, 0.0003045000000000, 0.0002665200000000 ] - [ -0.0001481800000000, -0.0000565600000000, 0.0000394300000000 ] - [ 0.0002519100000000, -0.0001454900000000, 0.0004305800000000 ] - [ 0.0000572000000000, -0.0000736800000000, 0.0002884300000000 ] - [ 0.0000916500000000, -0.0000609800000000, 0.0002382100000000 ] - [ 0.0000870900000000, -0.0001253200000000, 0.0002758400000000 ] - [ 0.0000885500000000, 0.0000445200000000, 0.0002736600000000 ] - [ -0.0000417900000000, 0.0002032000000000, 0.0002912500000000 ] - [ -0.0000998500000000, 0.0001684500000000, 0.0002950000000000 ] - [ 0.0001023200000000, 0.0002377100000000, 0.0004039100000000 ] - [ -0.0000619100000000, -0.0001074700000000, 0.0004164400000000 ] - [ -0.0002954400000000, -0.0000620100000000, 0.0003017600000000 ] - [ -0.0000403000000000, 0.0000710400000000, 0.0002058200000000 ] - [ -0.0001516800000000, -0.0001429200000000, 0.0002649400000000 ] - [ 0.0001181000000000, 0.0001190300000000, 0.0000949300000000 ] - [ 0.0001131400000000, -0.0003526500000000, 0.0004192900000000 ] - [ 0.0011509700000000, -0.0000706400000000, 0.0010798600000000 ] - [ -0.0004565500000000, 0.0000910800000000, -0.0000958500000000 ] - [ -0.0200928700000000, -0.0140011600000000, 0.0143172800000000 ] - [ 0.0076087600000000, -0.0007267800000000, 0.0047951600000000 ] - [ 0.0010343800000000, -0.0019034900000000, 0.0000772300000000 ] - [ -0.0025591200000000, 0.0056402900000000, 0.0047356500000000 ] - [ -0.0019728500000000, 0.0007129700000000, -0.0004470500000000 ] - [ 0.0018506000000000, 0.0012309000000000, -0.0010804100000000 ] - [ -0.0032769800000000, -0.0048774700000000, -0.0033418700000000 ] - [ 0.0015048100000000, 0.0003861100000000, 0.0010558000000000 ] - [ 0.0006787900000000, -0.0039383300000000, -0.0024093100000000 ] - [ 0.0006649300000000, 0.0012333600000000, 0.0010126800000000 ] - [ -0.0051433600000000, -0.0011184100000000, -0.0005939400000000 ] - [ 0.0021869000000000, 0.0010753900000000, -0.0011375000000000 ] - [ -0.0507918800000000, -0.0057606400000000, 0.0319210000000000 ] - [ 0.0071186600000000, -0.0041530700000000, 0.0052493000000000 ] - [ -0.0001571000000000, -0.0008730500000000, 0.0004283400000000 ] - [ 0.0011698600000000, 0.0038063400000000, 0.0027387600000000 ] - [ -0.0008139300000000, -0.0001965400000000, -0.0010250300000000 ] - [ 0.0008777000000000, 0.0001489300000000, -0.0014387100000000 ] - [ 0.0000201300000000, -0.0002378700000000, -0.0007525200000000 ] - [ -0.0000155700000000, 0.0004212700000000, -0.0008569500000000 ] - [ -0.0008931600000000, 0.0001182000000000, -0.0011300600000000 ] - [ 0.0008174700000000, -0.0001483800000000, -0.0010763700000000 ] - [ 0.0000551500000000, -0.0003890600000000, -0.0007297300000000 ] - [ 0.0001852100000000, 0.0005320000000000, -0.0012241600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0634620000000000, 0.0360088600000000, -0.0862461200000000 ] - [ -0.0009175900000000, 0.0000169700000000, -0.0003498100000000 ] - [ 0.0007667100000000, 0.0004194700000000, -0.0012109400000000 ] - [ -0.0004317200000000, -0.0008332900000000, -0.0003480500000000 ] - [ -0.0000157600000000, -0.0051582700000000, -0.0051473200000000 ] - [ -0.0004055300000000, -0.0001783100000000, -0.0007504600000000 ] - [ -0.0002444000000000, 0.0000464300000000, -0.0011723900000000 ] - [ -0.0022550400000000, -0.0050927000000000, -0.0051500600000000 ] - [ 0.0075372800000000, -0.0100655400000000, 0.0123174300000000 ] - [ -0.0006879900000000, 0.0000264300000000, -0.0003767600000000 ] - [ -0.0006975700000000, 0.0010558100000000, -0.0006391200000000 ] - [ -0.0001855100000000, -0.0000895500000000, -0.0007134100000000 ] - [ -0.0071119500000000, 0.0059065200000000, 0.0123072700000000 ] - [ 0.0001126300000000, -0.0001891500000000, -0.0006461000000000 ] - [ 0.0002320900000000, -0.0013923400000000, -0.0007048300000000 ] - [ -0.0000634400000000, -0.0001942100000000, -0.0003767300000000 ] - [ 0.0015135600000000, 0.0003959000000000, -0.0012114400000000 ] - [ -0.0014403400000000, -0.0011943100000000, 0.0006981900000000 ] - [ 0.0019752300000000, 0.0033542900000000, 0.0005780300000000 ] - [ -0.0004370700000000, 0.0000015400000000, -0.0000776600000000 ] - [ -0.0055755300000000, 0.0006162000000000, -0.0051343700000000 ] - [ -0.0043825300000000, 0.0025728400000000, -0.0051409500000000 ] - [ -0.0003307500000000, -0.0002338600000000, -0.0007459800000000 ] - [ -0.0000739900000000, -0.0001943600000000, -0.0011791100000000 ] - [ -0.0012991400000000, -0.0002901200000000, 0.0015856500000000 ] - [ 0.0002605800000000, 0.0000937600000000, 0.0002221100000000 ] - [ -0.0004029700000000, -0.0009651600000000, 0.0015916100000000 ] - [ -0.0001438800000000, -0.0001364200000000, 0.0003613800000000 ] - [ 0.0004559200000000, 0.0009384400000000, 0.0016240300000000 ] - [ -0.0002929900000000, 0.0002146800000000, 0.0005207000000000 ] - [ -0.0000138300000000, 0.0004167100000000, 0.0005170100000000 ] - [ -0.0001220300000000, -0.0001018700000000, 0.0002447800000000 ] - [ -0.0011189400000000, 0.0008319700000000, -0.0006741200000000 ] - [ -0.0001229600000000, 0.0001281700000000, -0.0006112300000000 ] - [ 0.0015106100000000, -0.0093592100000000, 0.0125456600000000 ] - [ -0.0002188100000000, -0.0000229400000000, -0.0003453500000000 ] - [ -0.0049707200000000, 0.0117533300000000, 0.0125398400000000 ] - [ -0.0001020100000000, -0.0000962100000000, -0.0006776100000000 ] - [ 0.0006449600000000, -0.0011300900000000, -0.0006109500000000 ] - [ -0.0002517500000000, -0.0005993600000000, -0.0003448100000000 ] - [ 0.0010659700000000, 0.0011734500000000, -0.0011884100000000 ] - [ -0.0002736400000000, -0.0003407800000000, -0.0000367500000000 ] - [ 0.0039037000000000, 0.0000853800000000, 0.0006291400000000 ] - [ -0.0017959400000000, -0.0005987500000000, 0.0007197900000000 ] - [ 0.0009855800000000, 0.0002434800000000, 0.0014757800000000 ] - [ -0.0000477500000000, -0.0000093300000000, 0.0002421500000000 ] - [ 0.0006328000000000, -0.0002649700000000, 0.0007394300000000 ] - [ -0.0001187600000000, -0.0003106200000000, 0.0007403900000000 ] - [ -0.0008712300000000, -0.0010380200000000, 0.0016102800000000 ] - [ -0.0001754700000000, -0.0001317000000000, 0.0004059700000000 ] - [ -0.0009967400000000, 0.0000745200000000, 0.0016087000000000 ] - [ 0.0002295400000000, 0.0001212800000000, 0.0002548300000000 ] - [ 0.0006345200000000, 0.0007300400000000, 0.0014928300000000 ] - [ -0.0003882300000000, 0.0000665200000000, 0.0007706400000000 ] - [ 0.0000122000000000, 0.0006956700000000, 0.0007755000000000 ] - [ -0.0000952900000000, -0.0000119300000000, 0.0002846500000000 ] - [ 0.0004495800000000, -0.0002396300000000, 0.0009239500000000 ] - [ 0.0003059400000000, -0.0001834400000000, 0.0008113200000000 ] - [ 0.0002990000000000, -0.0002202800000000, 0.0006951900000000 ] - [ 0.0002527100000000, -0.0002250300000000, 0.0006858400000000 ] - [ 0.0000239400000000, 0.0003446400000000, 0.0008015100000000 ] - [ -0.0000042300000000, 0.0003575900000000, 0.0006878600000000 ] - [ -0.0000301200000000, 0.0003461900000000, 0.0006971500000000 ] - [ 0.0000406700000000, 0.0005156600000000, 0.0009290900000000 ] - [ -0.0004539600000000, -0.0002459800000000, 0.0011178600000000 ] - [ -0.0003342500000000, -0.0001332100000000, 0.0006034700000000 ] - [ -0.0002547900000000, -0.0001223500000000, 0.0007005900000000 ] - [ -0.0002944400000000, -0.0001901000000000, 0.0005989300000000 ] - [ 0.0004090000000000, -0.0001724800000000, 0.0005597600000000 ] - [ 0.0000851000000000, -0.0003103500000000, 0.0005562200000000 ] - [ 0.0010631500000000, -0.0000168900000000, 0.0016382000000000 ] - [ -0.0001008600000000, -0.0000094900000000, 0.0002826400000000 ] - [ -0.0168957700000000, -0.0206450400000000, 0.0274081000000000 ] - [ 0.0018026200000000, -0.0003947600000000, 0.0036013000000000 ] - [ 0.0004354200000000, -0.0001720600000000, 0.0024056400000000 ] - [ -0.0017667000000000, 0.0009968800000000, 0.0047662400000000 ] - [ -0.0037105700000000, 0.0041326800000000, -0.0033447700000000 ] - [ 0.0015516900000000, 0.0008734200000000, -0.0010348300000000 ] - [ -0.0011564300000000, -0.0054235300000000, -0.0045285700000000 ] - [ 0.0002910800000000, -0.0001220700000000, 0.0001134500000000 ] - [ 0.0017297000000000, -0.0053012900000000, -0.0033475700000000 ] - [ 0.0000436800000000, 0.0003231300000000, 0.0001262500000000 ] - [ -0.0053080700000000, 0.0017195200000000, -0.0045396500000000 ] - [ 0.0015350400000000, 0.0009122200000000, -0.0010244000000000 ] - [ -0.0278918400000000, -0.0045664900000000, 0.0281136000000000 ] - [ -0.0000046200000000, -0.0020511600000000, 0.0048215100000000 ] - [ 0.0000765300000000, 0.0004625900000000, 0.0024466800000000 ] - [ 0.0005629400000000, 0.0017787300000000, 0.0036591100000000 ] - [ -0.0007213900000000, -0.0005528500000000, -0.0030715200000000 ] - [ 0.0007197900000000, 0.0001881800000000, -0.0024880700000000 ] - [ -0.0001472400000000, -0.0002337500000000, -0.0019866100000000 ] - [ 0.0003514700000000, 0.0006854200000000, -0.0021658600000000 ] - [ -0.0008425400000000, -0.0003497700000000, -0.0030989200000000 ] - [ 0.0007799300000000, -0.0000380300000000, -0.0021893100000000 ] - [ -0.0002770800000000, -0.0000124000000000, -0.0020094900000000 ] - [ 0.0005298400000000, 0.0005303000000000, -0.0025148100000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0201669000000000, 0.0219022700000000, -0.0170409700000000 ] - [ -0.0075685800000000, -0.0000838300000000, 0.0017757700000000 ] - [ -0.0010125000000000, 0.0015418500000000, 0.0003993400000000 ] - [ 0.0025768400000000, -0.0014177000000000, -0.0018146500000000 ] - [ 0.0176787200000000, -0.0128075600000000, -0.0096786400000000 ] - [ -0.0028654900000000, -0.0008839900000000, -0.0004002900000000 ] - [ -0.0010383800000000, 0.0076938500000000, 0.0017315600000000 ] - [ -0.0017421400000000, -0.0041233300000000, -0.0012907000000000 ] - [ 0.0480608800000000, 0.0025693200000000, 0.0259154100000000 ] - [ -0.0071652200000000, -0.0000048900000000, 0.0000229500000000 ] - [ -0.0011769300000000, 0.0029386600000000, -0.0005575900000000 ] - [ 0.0001265700000000, -0.0012575800000000, -0.0000768500000000 ] - [ 0.0175267900000000, -0.0129663400000000, -0.0097734100000000 ] - [ -0.0027881700000000, -0.0008632800000000, -0.0003607200000000 ] - [ -0.0009698500000000, 0.0076811400000000, 0.0017665400000000 ] - [ -0.0016599400000000, -0.0041078500000000, -0.0012474000000000 ] - [ -0.0076212200000000, -0.0000323000000000, 0.0018220600000000 ] - [ 0.0204265100000000, 0.0227828100000000, -0.0177881500000000 ] - [ 0.0025082100000000, -0.0013673400000000, -0.0017697700000000 ] - [ -0.0010561500000000, 0.0015974200000000, 0.0004337200000000 ] - [ 0.0508045500000000, 0.0021418500000000, 0.0283004400000000 ] - [ -0.0071035500000000, 0.0000883200000000, -0.0000373200000000 ] - [ -0.0011707200000000, 0.0030307200000000, -0.0006034300000000 ] - [ 0.0001523100000000, -0.0011983300000000, -0.0001078600000000 ] - [ -0.0008511400000000, -0.0001767300000000, 0.0007204700000000 ] - [ 0.0008336700000000, -0.0001100800000000, -0.0007234000000000 ] - [ 0.0000456800000000, -0.0003760800000000, 0.0003502300000000 ] - [ 0.0000096500000000, 0.0003323600000000, -0.0001550100000000 ] - [ 0.0007423600000000, -0.0001751100000000, -0.0001181900000000 ] - [ -0.0006279400000000, 0.0000813900000000, -0.0001330500000000 ] - [ -0.0002174400000000, 0.0005226500000000, 0.0004200400000000 ] - [ 0.0000103600000000, -0.0003967600000000, -0.0002008500000000 ] - [ -0.0015084000000000, 0.0007210800000000, -0.0002687000000000 ] - [ 0.0032971500000000, -0.0022221300000000, 0.0012046000000000 ] - [ 0.0019559600000000, -0.0024481100000000, 0.0037611700000000 ] - [ -0.0018498600000000, 0.0012495100000000, -0.0015283500000000 ] - [ -0.0009645100000000, 0.0024281600000000, 0.0041610200000000 ] - [ -0.0021575100000000, -0.0030673800000000, -0.0054101100000000 ] - [ 0.0003345700000000, 0.0006803100000000, 0.0002877600000000 ] - [ -0.0000063500000000, -0.0001600400000000, 0.0000579500000000 ] - [ -0.0007138500000000, 0.0008362000000000, 0.0017716900000000 ] - [ -0.0006846600000000, -0.0008656600000000, 0.0000789000000000 ] - [ 0.0051276000000000, 0.0038131100000000, -0.0052632300000000 ] - [ -0.0022095200000000, -0.0010282200000000, 0.0015672200000000 ] - [ 0.0009285900000000, -0.0001058800000000, 0.0008493000000000 ] - [ -0.0007933200000000, -0.0000153400000000, -0.0007776300000000 ] - [ -0.0001602400000000, 0.0005985000000000, -0.0005290200000000 ] - [ -0.0000296500000000, -0.0002075900000000, 0.0002724900000000 ] - [ 0.0051401700000000, 0.0037779600000000, -0.0052551400000000 ] - [ -0.0021849500000000, -0.0010592200000000, 0.0015710600000000 ] - [ -0.0006767800000000, 0.0008048300000000, 0.0017519100000000 ] - [ -0.0006691000000000, -0.0008920200000000, 0.0000844800000000 ] - [ -0.0021986900000000, -0.0030690900000000, -0.0054145600000000 ] - [ -0.0009933100000000, 0.0024229900000000, 0.0041613400000000 ] - [ -0.0000381200000000, -0.0001662700000000, 0.0000551500000000 ] - [ 0.0002988000000000, 0.0006869500000000, 0.0002924100000000 ] - [ 0.0008768400000000, -0.0001494200000000, 0.0008085000000000 ] - [ -0.0008352400000000, -0.0000733300000000, -0.0008049300000000 ] - [ -0.0002010000000000, 0.0005358300000000, -0.0005537100000000 ] - [ -0.0000656200000000, -0.0002672100000000, 0.0002485500000000 ] - [ 0.0008021500000000, -0.0001993100000000, -0.0001579900000000 ] - [ -0.0005626100000000, 0.0000755700000000, -0.0001581000000000 ] - [ -0.0001476600000000, 0.0005161500000000, 0.0003920800000000 ] - [ 0.0000780200000000, -0.0004028200000000, -0.0002287200000000 ] - [ 0.0008166900000000, -0.0000450700000000, -0.0007599100000000 ] - [ -0.0008808400000000, -0.0001114900000000, 0.0006915900000000 ] - [ -0.0000258800000000, 0.0003900000000000, -0.0001769700000000 ] - [ 0.0000139800000000, -0.0003113900000000, 0.0003213100000000 ] - [ -0.0018323900000000, 0.0012738200000000, -0.0015219000000000 ] - [ 0.0019686200000000, -0.0024022700000000, 0.0037412200000000 ] - [ 0.0032929100000000, -0.0021814700000000, 0.0011918400000000 ] - [ -0.0014841900000000, 0.0007518000000000, -0.0002602100000000 ] - [ -0.2047759600000000, -0.0000262800000000, -0.0000586200000000 ] - [ 0.0189996900000000, 0.0021683800000000, -0.0001193600000000 ] - [ 0.0042997400000000, -0.0106558900000000, -0.0027442900000000 ] - [ 0.0005485700000000, 0.0084794500000000, 0.0027913400000000 ] - [ 0.0146340400000000, -0.0191120100000000, 0.0193764300000000 ] - [ 0.0146273900000000, 0.0079218900000000, -0.0149364200000000 ] - [ -0.0087238600000000, -0.0055913400000000, -0.0044279700000000 ] - [ 0.0027671100000000, 0.0005669900000000, 0.0000167700000000 ] - [ 0.0016871700000000, -0.0020234000000000, -0.0034379800000000 ] - [ -0.0009015700000000, 0.0035251500000000, 0.0035190600000000 ] - [ -0.0044173100000000, -0.0014858100000000, -0.0000032600000000 ] - [ 0.0026157800000000, -0.0000025900000000, 0.0000286000000000 ] - [ 0.0146908000000000, 0.0078466400000000, -0.0148962500000000 ] - [ 0.0146828700000000, -0.0191618800000000, 0.0194585000000000 ] - [ 0.0027700200000000, 0.0005908500000000, 0.0000087700000000 ] - [ -0.0087604100000000, -0.0056613300000000, -0.0044997400000000 ] - [ -0.0008882100000000, 0.0035174500000000, 0.0034872600000000 ] - [ 0.0016772200000000, -0.0020353300000000, -0.0034638700000000 ] - [ 0.0026154900000000, 0.0000043300000000, -0.0000038300000000 ] - [ -0.0044069400000000, -0.0014879900000000, -0.0000279400000000 ] - [ -0.0023110000000000, 0.0006875900000000, -0.0000257500000000 ] - [ 0.0022256200000000, -0.0002435900000000, 0.0002623200000000 ] - [ 0.0001252100000000, -0.0014569100000000, 0.0000167100000000 ] - [ 0.0001261400000000, 0.0009680800000000, -0.0003551700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0152366200000000, -0.0275464000000000, 0.0280626800000000 ] - [ -0.0047734800000000, -0.0004060400000000, 0.0036041000000000 ] - [ -0.0000850500000000, -0.0004656600000000, 0.0024037600000000 ] - [ -0.0047298900000000, -0.0033678400000000, 0.0047721800000000 ] - [ -0.0162375700000000, 0.0269685000000000, 0.0280626800000000 ] - [ -0.0003607500000000, 0.0003064800000000, 0.0024037600000000 ] - [ -0.0005516900000000, 0.0057801300000000, 0.0047721800000000 ] - [ 0.0020350900000000, 0.0043369700000000, 0.0036041000000000 ] - [ 0.0298870600000000, 0.0007454700000000, 0.0274348900000000 ] - [ 0.0052400400000000, -0.0024947000000000, 0.0047940800000000 ] - [ 0.0027041900000000, -0.0040226900000000, 0.0036356000000000 ] - [ 0.0004003000000000, 0.0000870700000000, 0.0024236500000000 ] - [ -0.0155891300000000, 0.0255102100000000, 0.0274348900000000 ] - [ -0.0002755500000000, 0.0003031300000000, 0.0024236500000000 ] - [ -0.0004595500000000, 0.0057853600000000, 0.0047940800000000 ] - [ 0.0021316600000000, 0.0043532500000000, 0.0036356000000000 ] - [ -0.0048358500000000, -0.0003305500000000, 0.0036356000000000 ] - [ -0.0142979300000000, -0.0262556900000000, 0.0274348900000000 ] - [ -0.0047804900000000, -0.0032906600000000, 0.0047940800000000 ] - [ -0.0001247400000000, -0.0003902000000000, 0.0024236500000000 ] - [ 0.0314742000000000, 0.0005779000000000, 0.0280626800000000 ] - [ 0.0052815800000000, -0.0024122800000000, 0.0047721800000000 ] - [ 0.0027383800000000, -0.0039309300000000, 0.0036041000000000 ] - [ 0.0004458000000000, 0.0001591800000000, 0.0024037600000000 ] - [ 0.0014708800000000, 0.0005036100000000, -0.0024760300000000 ] - [ 0.0010436300000000, 0.0006378900000000, -0.0030548400000000 ] - [ 0.0008843400000000, 0.0006705200000000, -0.0021501700000000 ] - [ 0.0007839000000000, 0.0003334400000000, -0.0019738600000000 ] - [ 0.0000306100000000, -0.0012227600000000, -0.0030548400000000 ] - [ -0.0001031800000000, -0.0008456000000000, -0.0019738600000000 ] - [ 0.0001385200000000, -0.0011011200000000, -0.0021501700000000 ] - [ -0.0002993000000000, -0.0015256300000000, -0.0024760300000000 ] - [ 0.0010240000000000, -0.0005797400000000, 0.0001302600000000 ] - [ -0.0033720700000000, -0.0012629000000000, -0.0045316600000000 ] - [ -0.0004593500000000, 0.0025175600000000, -0.0033292300000000 ] - [ -0.0011077400000000, 0.0006723400000000, -0.0010182600000000 ] - [ 0.0027797400000000, -0.0022888500000000, -0.0045316600000000 ] - [ -0.0019505900000000, -0.0016565900000000, -0.0033292300000000 ] - [ -0.0000099300000000, 0.0011766800000000, 0.0001302600000000 ] - [ -0.0000284000000000, -0.0012955000000000, -0.0010182600000000 ] - [ 0.0024099400000000, -0.0008609600000000, -0.0033292300000000 ] - [ -0.0010140700000000, -0.0005969400000000, 0.0001302600000000 ] - [ 0.0005923300000000, 0.0035517500000000, -0.0045316600000000 ] - [ 0.0011361400000000, 0.0006231600000000, -0.0010182600000000 ] - [ -0.0010742500000000, 0.0005848700000000, -0.0030548400000000 ] - [ -0.0010228600000000, 0.0004306000000000, -0.0021501700000000 ] - [ -0.0011715800000000, 0.0010220200000000, -0.0024760300000000 ] - [ -0.0006807200000000, 0.0005121600000000, -0.0019738600000000 ] - [ 0.0006315100000000, 0.0034906300000000, -0.0045217500000000 ] - [ 0.0011578400000000, 0.0005824000000000, -0.0010235800000000 ] - [ 0.0024409800000000, -0.0008970800000000, -0.0033482000000000 ] - [ -0.0009909700000000, -0.0006382900000000, 0.0001289700000000 ] - [ -0.0019973800000000, -0.0016654100000000, -0.0033482000000000 ] - [ 0.0027072300000000, -0.0022922200000000, -0.0045217500000000 ] - [ -0.0000745500000000, -0.0012939200000000, -0.0010235800000000 ] - [ -0.0000572800000000, 0.0011773500000000, 0.0001289700000000 ] - [ -0.0011384200000000, 0.0005402200000000, -0.0031028500000000 ] - [ -0.0010806200000000, 0.0003724600000000, -0.0021934600000000 ] - [ -0.0012287600000000, 0.0009595100000000, -0.0025147500000000 ] - [ -0.0007356800000000, 0.0004524900000000, -0.0020142200000000 ] - [ 0.0001013700000000, -0.0012560100000000, -0.0031028500000000 ] - [ -0.0000240300000000, -0.0008633700000000, -0.0020142200000000 ] - [ 0.0002177500000000, -0.0011220800000000, -0.0021934600000000 ] - [ -0.0002165800000000, -0.0015438900000000, -0.0025147500000000 ] - [ 0.0010370500000000, 0.0007157900000000, -0.0031028500000000 ] - [ 0.0014453400000000, 0.0005843800000000, -0.0025147500000000 ] - [ 0.0007597100000000, 0.0004108700000000, -0.0020142200000000 ] - [ 0.0008628700000000, 0.0007496200000000, -0.0021934600000000 ] - [ -0.0010832900000000, 0.0007115200000000, -0.0010235800000000 ] - [ -0.0004436000000000, 0.0025624900000000, -0.0033482000000000 ] - [ -0.0033387300000000, -0.0011984200000000, -0.0045217500000000 ] - [ 0.0010482600000000, -0.0005390700000000, 0.0001289700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2094211900000000 ] - [ -0.0000940300000000, 0.0031966300000000, -0.0136060200000000 ] - [ -0.0027213500000000, -0.0016797500000000, -0.0136060200000000 ] - [ 0.0028153800000000, -0.0015168800000000, -0.0136060200000000 ] - [ 0.0148955600000000, -0.0137872700000000, 0.0082059500000000 ] - [ -0.0193879000000000, -0.0060063000000000, 0.0082059500000000 ] - [ 0.0044923400000000, 0.0197935700000000, 0.0082059500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032630000000000 ] - [ -0.0034705300000000, 0.0020420000000000, 0.0080322300000000 ] - [ 0.0035036900000000, 0.0019845700000000, 0.0080322300000000 ] - [ -0.0000331600000000, -0.0040265700000000, 0.0080322300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050780200000000 ] - [ -0.0194223000000000, -0.0060626600000000, 0.0081400000000000 ] - [ 0.0149615700000000, -0.0137888800000000, 0.0081400000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033129800000000 ] - [ 0.0044607400000000, 0.0198515400000000, 0.0081400000000000 ] - [ 0.0034779000000000, 0.0019825000000000, 0.0080092200000000 ] - [ -0.0034558500000000, 0.0020207000000000, 0.0080092200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0050653300000000 ] - [ -0.0000220600000000, -0.0040032000000000, 0.0080092200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093820000000000 ] - [ -0.0002867100000000, -0.0002149800000000, 0.0065719000000000 ] - [ 0.0003295400000000, -0.0001408100000000, 0.0065719000000000 ] - [ -0.0000428200000000, 0.0003557900000000, 0.0065719000000000 ]