# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0583645b-87a5-4a8c-b5c0-6758481eaa8e/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 YbI2 / P-3m1 (164) / materials id 570418](https://mdr.nims.go.jp/datasets/a58bb83d-f4b9-481f-a955-08d8fc2778bf) ## 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:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.382819150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.191409580000000, 3.795632730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057747379999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 - symbol: I # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.752066310000000 ] mass: 126.904470 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247933690000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.228163646679330, 0.131730342925149, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263460685249176, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.141688267680672 ] # c*unit_cell: lattice: - [ 4.382819150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.191409580000000, 3.795632730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057747380000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: I # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.752066310000000 ] mass: 126.904470 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.247933690000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 17.531276600000002, 0.000000000000000, 0.000000000000000 ] # a - [ -8.765638320000001, 15.182530920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.173242139999999 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.333333333333333 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 34 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 39 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 42 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 45 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 46 coordinates: [ 0.250000000000000, 0.750000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 47 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.666666666666667 ] mass: 173.054000 reduced_to: 1 - symbol: I # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250688770000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.584022103333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.917355436666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.082644563333333 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.415977896666667 ] mass: 126.904470 reduced_to: 97 - symbol: I # 129 coordinates: [ 0.083333332500000, 0.166666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 130 coordinates: [ 0.333333332500000, 0.166666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 131 coordinates: [ 0.583333332500000, 0.166666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 132 coordinates: [ 0.833333332500000, 0.166666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 133 coordinates: [ 0.083333332500000, 0.416666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 134 coordinates: [ 0.333333332500000, 0.416666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 135 coordinates: [ 0.583333332500000, 0.416666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 136 coordinates: [ 0.833333332500000, 0.416666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 137 coordinates: [ 0.083333332500000, 0.666666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 138 coordinates: [ 0.333333332500000, 0.666666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 139 coordinates: [ 0.583333332500000, 0.666666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 140 coordinates: [ 0.833333332500000, 0.666666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 141 coordinates: [ 0.083333332500000, 0.916666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 142 coordinates: [ 0.333333332500000, 0.916666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 143 coordinates: [ 0.583333332500000, 0.916666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 144 coordinates: [ 0.833333332500000, 0.916666667500000, 0.749311230000000 ] mass: 126.904470 reduced_to: 97born_effective_charge:- # 1 (Yb) - [ 2.532127600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.532127600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.484057290000000 ]- # 2 (I) - [ -1.266063800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.266063800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742028640000000 ]- # 3 (I) - [ -1.266063800000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.266063800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742028640000000 ]dielectric_constant: - [ 4.123083940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.123083950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.595495340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0493194100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0057876100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014267300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0057331800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005847000000000, -0.0036605200000000, -0.0017979500000000 ] - [ -0.0005923600000000, 0.0036700300000000, 0.0018043000000000 ] - [ 0.0008465000000000, 0.0004873100000000, -0.0000064800000000 ] - [ 0.0008459400000000, -0.0004853100000000, 0.0000060700000000 ] - [ -0.0000079300000000, -0.0008289400000000, -0.0002649400000000 ] - [ 0.0000034600000000, -0.0000004300000000, -0.0000002000000000 ] - [ -0.0000079300000000, 0.0008289400000000, 0.0002649400000000 ] - [ 0.0000034600000000, 0.0000004300000000, 0.0000002000000000 ] - [ -0.0005923600000000, -0.0036700300000000, -0.0018043000000000 ] - [ 0.0008465000000000, -0.0004873100000000, 0.0000064800000000 ] - [ 0.0008459400000000, 0.0004853100000000, -0.0000060700000000 ] - [ -0.0005847000000000, 0.0036605200000000, 0.0017979500000000 ] - [ -0.0004640800000000, 0.0000007300000000, 0.0000003200000000 ] - [ 0.0000874300000000, 0.0000859400000000, 0.0002812400000000 ] - [ 0.0002913500000000, -0.0000000400000000, 0.0000005100000000 ] - [ 0.0000875400000000, -0.0000856500000000, -0.0002804700000000 ] - [ -0.0001171700000000, -0.0002037200000000, -0.0001266200000000 ] - [ -0.0001174000000000, 0.0002034600000000, 0.0001270900000000 ] - [ 0.0001176000000000, 0.0000986200000000, 0.0000734400000000 ] - [ 0.0001188200000000, -0.0000993100000000, -0.0000724100000000 ] - [ 0.0000119100000000, -0.0001613400000000, -0.0000132100000000 ] - [ 0.0000287000000000, -0.0000003800000000, -0.0000001100000000 ] - [ 0.0000118300000000, 0.0001622100000000, 0.0000134100000000 ] - [ -0.0000527200000000, 0.0000007900000000, 0.0000000500000000 ] - [ -0.0002654800000000, -0.0001189300000000, 0.0001538600000000 ] - [ 0.0002654500000000, -0.0001363700000000, 0.0001171800000000 ] - [ 0.0002666700000000, 0.0001362400000000, -0.0001164100000000 ] - [ -0.0002667900000000, 0.0001177800000000, -0.0001528200000000 ] - [ -0.0004640800000000, -0.0000007300000000, -0.0000003200000000 ] - [ 0.0000874300000000, -0.0000859400000000, -0.0002812400000000 ] - [ 0.0002913500000000, 0.0000000400000000, -0.0000005100000000 ] - [ 0.0000875400000000, 0.0000856500000000, 0.0002804700000000 ] - [ -0.0002667900000000, -0.0001177800000000, 0.0001528200000000 ] - [ -0.0002654800000000, 0.0001189300000000, -0.0001538600000000 ] - [ 0.0002654500000000, 0.0001363700000000, -0.0001171800000000 ] - [ 0.0002666700000000, -0.0001362400000000, 0.0001164100000000 ] - [ 0.0000118300000000, -0.0001622100000000, -0.0000134100000000 ] - [ -0.0000527200000000, -0.0000007900000000, -0.0000000500000000 ] - [ 0.0000119100000000, 0.0001613400000000, 0.0000132100000000 ] - [ 0.0000287000000000, 0.0000003800000000, 0.0000001100000000 ] - [ -0.0001174000000000, -0.0002034600000000, -0.0001270900000000 ] - [ 0.0001176000000000, -0.0000986200000000, -0.0000734400000000 ] - [ 0.0001188200000000, 0.0000993100000000, 0.0000724100000000 ] - [ -0.0001171700000000, 0.0002037200000000, 0.0001266200000000 ] - [ 0.0001013200000000, -0.0000375500000000, 0.0004010100000000 ] - [ -0.0000993900000000, -0.0000244300000000, 0.0005070600000000 ] - [ -0.0000997300000000, 0.0000247900000000, 0.0006658800000000 ] - [ 0.0001012700000000, 0.0000374400000000, 0.0007717600000000 ] - [ 0.0000768200000000, 0.0000000100000000, 0.0005868700000000 ] - [ -0.0000114800000000, -0.0000683600000000, 0.0005354400000000 ] - [ -0.0000502800000000, -0.0000001200000000, 0.0005861100000000 ] - [ -0.0000116200000000, 0.0000689200000000, 0.0006378700000000 ] - [ -0.0000249400000000, 0.0000607200000000, 0.0005720600000000 ] - [ -0.0000245000000000, -0.0000605000000000, 0.0006012900000000 ] - [ 0.0000248900000000, -0.0000540200000000, 0.0006145800000000 ] - [ 0.0000255400000000, 0.0000541600000000, 0.0005588900000000 ] - [ -0.0000153700000000, 0.0000533900000000, 0.0003731900000000 ] - [ -0.0001296400000000, 0.0000001200000000, 0.0005864300000000 ] - [ -0.0000155200000000, -0.0000533900000000, 0.0008004900000000 ] - [ 0.0001659200000000, 0.0000003300000000, 0.0005853500000000 ] - [ 0.0001079900000000, -0.0000211400000000, 0.0006210500000000 ] - [ -0.0001081700000000, 0.0000065700000000, 0.0006372000000000 ] - [ -0.0001084700000000, -0.0000063400000000, 0.0005366900000000 ] - [ 0.0001081400000000, 0.0000215100000000, 0.0005523900000000 ] - [ 0.0000706600000000, -0.0000002800000000, 0.0005868700000000 ] - [ 0.0000097200000000, -0.0000787400000000, 0.0006212700000000 ] - [ -0.0000891900000000, -0.0000001300000000, 0.0005866300000000 ] - [ 0.0000096100000000, 0.0000791600000000, 0.0005531800000000 ] - [ -0.0000132900000000, 0.0000431700000000, 0.0005935800000000 ] - [ -0.0000126600000000, -0.0000426300000000, 0.0005794900000000 ] - [ 0.0000131500000000, -0.0000590300000000, 0.0005716600000000 ] - [ 0.0000137400000000, 0.0000592600000000, 0.0006017800000000 ] - [ -0.0000281800000000, 0.0000574900000000, 0.0006425800000000 ] - [ -0.0000873200000000, 0.0000001800000000, 0.0005869000000000 ] - [ -0.0000282900000000, -0.0000574000000000, 0.0005319600000000 ] - [ 0.0001444300000000, 0.0000001100000000, 0.0005869000000000 ] - [ 0.0096614800000000, 0.0042441400000000, -0.0082124800000000 ] - [ -0.0010564000000000, -0.0002179700000000, 0.0006399400000000 ] - [ -0.0010538500000000, 0.0002173100000000, 0.0005344700000000 ] - [ 0.0093830100000000, -0.0040486200000000, 0.0091136000000000 ] - [ 0.0007403400000000, -0.0000004800000000, 0.0005856600000000 ] - [ -0.0002598100000000, -0.0006290900000000, 0.0004749900000000 ] - [ -0.0002930000000000, -0.0000003100000000, 0.0005866400000000 ] - [ -0.0002609300000000, 0.0006291400000000, 0.0006980700000000 ] - [ -0.0000785100000000, 0.0002121700000000, 0.0006035900000000 ] - [ -0.0000786500000000, -0.0002109900000000, 0.0005706200000000 ] - [ 0.0000753500000000, -0.0004822000000000, 0.0004231300000000 ] - [ 0.0000759200000000, 0.0004827100000000, 0.0007508800000000 ] - [ -0.0005481500000000, 0.0007451800000000, 0.0008617800000000 ] - [ -0.0004449500000000, 0.0000000700000000, 0.0005869000000000 ] - [ -0.0005466600000000, -0.0007416900000000, 0.0003122300000000 ] - [ 0.0023410200000000, 0.0000363000000000, 0.0006176000000000 ] - [ 0.0023410200000000, -0.0000363000000000, -0.0006176000000000 ] - [ -0.0005481500000000, -0.0007451800000000, -0.0008617800000000 ] - [ -0.0004449500000000, -0.0000000700000000, -0.0005869000000000 ] - [ -0.0005466600000000, 0.0007416900000000, -0.0003122300000000 ] - [ 0.0000753500000000, 0.0004822000000000, -0.0004231300000000 ] - [ 0.0000759200000000, -0.0004827100000000, -0.0007508800000000 ] - [ -0.0000785100000000, -0.0002121700000000, -0.0006035900000000 ] - [ -0.0000786500000000, 0.0002109900000000, -0.0005706200000000 ] - [ -0.0002598100000000, 0.0006290900000000, -0.0004749900000000 ] - [ -0.0002930000000000, 0.0000003100000000, -0.0005866400000000 ] - [ -0.0002609300000000, -0.0006291400000000, -0.0006980700000000 ] - [ 0.0007403400000000, 0.0000004800000000, -0.0005856600000000 ] - [ 0.0096614800000000, -0.0042441400000000, 0.0082124800000000 ] - [ -0.0010564000000000, 0.0002179700000000, -0.0006399400000000 ] - [ -0.0010538500000000, -0.0002173100000000, -0.0005344700000000 ] - [ 0.0093830100000000, 0.0040486200000000, -0.0091136000000000 ] - [ 0.0001444300000000, -0.0000001100000000, -0.0005869000000000 ] - [ -0.0000281800000000, -0.0000574900000000, -0.0006425800000000 ] - [ -0.0000873200000000, -0.0000001800000000, -0.0005869000000000 ] - [ -0.0000282900000000, 0.0000574000000000, -0.0005319600000000 ] - [ 0.0000131500000000, 0.0000590300000000, -0.0005716600000000 ] - [ 0.0000137400000000, -0.0000592600000000, -0.0006017800000000 ] - [ -0.0000132900000000, -0.0000431700000000, -0.0005935800000000 ] - [ -0.0000126600000000, 0.0000426300000000, -0.0005794900000000 ] - [ 0.0000097200000000, 0.0000787400000000, -0.0006212700000000 ] - [ -0.0000891900000000, 0.0000001300000000, -0.0005866300000000 ] - [ 0.0000096100000000, -0.0000791600000000, -0.0005531800000000 ] - [ 0.0000706600000000, 0.0000002800000000, -0.0005868700000000 ] - [ 0.0001079900000000, 0.0000211400000000, -0.0006210500000000 ] - [ -0.0001081700000000, -0.0000065700000000, -0.0006372000000000 ] - [ -0.0001084700000000, 0.0000063400000000, -0.0005366900000000 ] - [ 0.0001081400000000, -0.0000215100000000, -0.0005523900000000 ] - [ 0.0001659200000000, -0.0000003300000000, -0.0005853500000000 ] - [ -0.0000153700000000, -0.0000533900000000, -0.0003731900000000 ] - [ -0.0001296400000000, -0.0000001200000000, -0.0005864300000000 ] - [ -0.0000155200000000, 0.0000533900000000, -0.0008004900000000 ] - [ 0.0000248900000000, 0.0000540200000000, -0.0006145800000000 ] - [ 0.0000255400000000, -0.0000541600000000, -0.0005588900000000 ] - [ -0.0000249400000000, -0.0000607200000000, -0.0005720600000000 ] - [ -0.0000245000000000, 0.0000605000000000, -0.0006012900000000 ] - [ -0.0000114800000000, 0.0000683600000000, -0.0005354400000000 ] - [ -0.0000502800000000, 0.0000001200000000, -0.0005861100000000 ] - [ -0.0000116200000000, -0.0000689200000000, -0.0006378700000000 ] - [ 0.0000768200000000, -0.0000000100000000, -0.0005868700000000 ] - [ 0.0001013200000000, 0.0000375500000000, -0.0004010100000000 ] - [ -0.0000993900000000, 0.0000244300000000, -0.0005070600000000 ] - [ -0.0000997300000000, -0.0000247900000000, -0.0006658800000000 ] - [ 0.0001012700000000, -0.0000374400000000, -0.0007717600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0432310600000000 ] - [ -0.0000039200000000, 0.0020806600000000, -0.0033170000000000 ] - [ 0.0000000000000000, 0.0003069000000000, -0.0005255100000000 ] - [ 0.0000039200000000, 0.0020806600000000, -0.0033170000000000 ] - [ -0.0017999500000000, -0.0010437200000000, -0.0033170000000000 ] - [ 0.0017999500000000, -0.0010437200000000, -0.0033170000000000 ] - [ -0.0000061000000000, -0.0000035200000000, -0.0004024100000000 ] - [ 0.0000061000000000, -0.0000035200000000, -0.0004024100000000 ] - [ -0.0002657900000000, -0.0001534500000000, -0.0005255100000000 ] - [ 0.0000000000000000, 0.0000078400000000, -0.0004016900000000 ] - [ 0.0002657900000000, -0.0001534500000000, -0.0005255100000000 ] - [ 0.0000000000000000, 0.0000070400000000, -0.0004024100000000 ] - [ -0.0018038700000000, -0.0010369400000000, -0.0033170000000000 ] - [ 0.0000067900000000, -0.0000039200000000, -0.0004016900000000 ] - [ -0.0000067900000000, -0.0000039200000000, -0.0004016900000000 ] - [ 0.0018038700000000, -0.0010369400000000, -0.0033170000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005475900000000 ] - [ 0.0002809900000000, -0.0000152800000000, 0.0002873800000000 ] - [ 0.0000000000000000, 0.0000150900000000, 0.0000930400000000 ] - [ -0.0002809900000000, -0.0000152800000000, 0.0002873800000000 ] - [ -0.0001272600000000, 0.0002509800000000, 0.0002873800000000 ] - [ 0.0001272600000000, 0.0002509800000000, 0.0002873800000000 ] - [ 0.0000728700000000, 0.0000420700000000, 0.0000738700000000 ] - [ -0.0000728700000000, 0.0000420700000000, 0.0000738700000000 ] - [ -0.0000130700000000, -0.0000075500000000, 0.0000930400000000 ] - [ 0.0000000000000000, 0.0001341300000000, 0.0001461800000000 ] - [ 0.0000130700000000, -0.0000075500000000, 0.0000930400000000 ] - [ 0.0000000000000000, -0.0000841400000000, 0.0000738700000000 ] - [ 0.0001537300000000, -0.0002357000000000, 0.0002873800000000 ] - [ 0.0001161600000000, -0.0000670600000000, 0.0001461800000000 ] - [ -0.0001161600000000, -0.0000670600000000, 0.0001461800000000 ] - [ -0.0001537300000000, -0.0002357000000000, 0.0002873800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005459900000000 ] - [ -0.0002801600000000, -0.0000142900000000, 0.0002872100000000 ] - [ 0.0000000000000000, 0.0000153700000000, 0.0000927200000000 ] - [ 0.0002801600000000, -0.0000142900000000, 0.0002872100000000 ] - [ 0.0001524600000000, -0.0002354800000000, 0.0002872100000000 ] - [ -0.0001524600000000, -0.0002354800000000, 0.0002872100000000 ] - [ -0.0001170300000000, -0.0000675700000000, 0.0001461800000000 ] - [ 0.0001170300000000, -0.0000675700000000, 0.0001461800000000 ] - [ -0.0000133100000000, -0.0000076900000000, 0.0000927200000000 ] - [ 0.0000000000000000, -0.0000843000000000, 0.0000739700000000 ] - [ 0.0000133100000000, -0.0000076900000000, 0.0000927200000000 ] - [ 0.0000000000000000, 0.0001351300000000, 0.0001461800000000 ] - [ -0.0001277100000000, 0.0002497700000000, 0.0002872100000000 ] - [ -0.0000730100000000, 0.0000421500000000, 0.0000739700000000 ] - [ 0.0000730100000000, 0.0000421500000000, 0.0000739700000000 ] - [ 0.0001277100000000, 0.0002497700000000, 0.0002872100000000 ] - [ -0.0000775900000000, -0.0000447900000000, 0.0003300200000000 ] - [ -0.0000628300000000, -0.0000313000000000, 0.0005530500000000 ] - [ 0.0000628300000000, -0.0000313000000000, 0.0005530500000000 ] - [ 0.0000775900000000, -0.0000447900000000, 0.0003300200000000 ] - [ 0.0000000000000000, -0.0000730800000000, 0.0004808400000000 ] - [ -0.0000585200000000, -0.0000387600000000, 0.0005530500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005751200000000 ] - [ 0.0000585200000000, -0.0000387600000000, 0.0005530500000000 ] - [ 0.0000047600000000, 0.0000027500000000, 0.0005582300000000 ] - [ -0.0000047600000000, 0.0000027500000000, 0.0005582300000000 ] - [ 0.0000043100000000, 0.0000700600000000, 0.0005530500000000 ] - [ -0.0000043100000000, 0.0000700600000000, 0.0005530500000000 ] - [ -0.0000632900000000, 0.0000365400000000, 0.0004808400000000 ] - [ 0.0000000000000000, -0.0000055000000000, 0.0005582300000000 ] - [ 0.0000632900000000, 0.0000365400000000, 0.0004808400000000 ] - [ 0.0000000000000000, 0.0000895900000000, 0.0003300200000000 ] - [ 0.0000625100000000, 0.0000360900000000, 0.0004238000000000 ] - [ 0.0000643200000000, 0.0000009100000000, 0.0004998500000000 ] - [ -0.0000643200000000, 0.0000009100000000, 0.0004998500000000 ] - [ -0.0000625100000000, 0.0000360900000000, 0.0004238000000000 ] - [ 0.0000000000000000, 0.0001043500000000, 0.0004712200000000 ] - [ 0.0000329500000000, 0.0000552500000000, 0.0004998500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005181700000000 ] - [ -0.0000329500000000, 0.0000552500000000, 0.0004998500000000 ] - [ 0.0000118100000000, 0.0000068200000000, 0.0005327900000000 ] - [ -0.0000118100000000, 0.0000068200000000, 0.0005327900000000 ] - [ -0.0000313700000000, -0.0000561600000000, 0.0004998500000000 ] - [ 0.0000313700000000, -0.0000561600000000, 0.0004998500000000 ] - [ 0.0000903700000000, -0.0000521700000000, 0.0004712200000000 ] - [ 0.0000000000000000, -0.0000136300000000, 0.0005327900000000 ] - [ -0.0000903700000000, -0.0000521700000000, 0.0004712200000000 ] - [ 0.0000000000000000, -0.0000721700000000, 0.0004238000000000 ] - [ -0.0070634500000000, -0.0040780800000000, 0.0100719500000000 ] - [ 0.0001512600000000, -0.0001054100000000, 0.0009409600000000 ] - [ -0.0001512600000000, -0.0001054100000000, 0.0009409600000000 ] - [ 0.0070634500000000, -0.0040780800000000, 0.0100719500000000 ] - [ 0.0000000000000000, 0.0000925100000000, 0.0012745400000000 ] - [ -0.0000156500000000, 0.0001837000000000, 0.0009409600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007052000000000 ] - [ 0.0000156500000000, 0.0001837000000000, 0.0009409600000000 ] - [ 0.0000203400000000, 0.0000117400000000, 0.0007255900000000 ] - [ -0.0000203400000000, 0.0000117400000000, 0.0007255900000000 ] - [ -0.0001669200000000, -0.0000782900000000, 0.0009409600000000 ] - [ 0.0001669200000000, -0.0000782900000000, 0.0009409600000000 ] - [ 0.0000801200000000, -0.0000462500000000, 0.0012745400000000 ] - [ 0.0000000000000000, -0.0000234800000000, 0.0007255900000000 ] - [ -0.0000801200000000, -0.0000462500000000, 0.0012745400000000 ] - [ 0.0000000000000000, 0.0081561700000000, 0.0100719500000000 ] - [ 0.0000000000000000, 0.0084001100000000, 0.0089997900000000 ] - [ -0.0000813300000000, -0.0000469600000000, 0.0000998600000000 ] - [ 0.0000000000000000, -0.0000230500000000, -0.0004482900000000 ] - [ 0.0000813300000000, -0.0000469600000000, 0.0000998600000000 ] - [ 0.0001669900000000, -0.0000779500000000, -0.0002331300000000 ] - [ -0.0001669900000000, -0.0000779500000000, -0.0002331300000000 ] - [ -0.0000199600000000, 0.0000115200000000, -0.0004482900000000 ] - [ 0.0000199600000000, 0.0000115200000000, -0.0004482900000000 ] - [ 0.0000159900000000, 0.0001835900000000, -0.0002331300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004697600000000 ] - [ -0.0000159900000000, 0.0001835900000000, -0.0002331300000000 ] - [ 0.0000000000000000, 0.0000939100000000, 0.0000998600000000 ] - [ 0.0072747100000000, -0.0042000600000000, 0.0089997900000000 ] - [ -0.0001510000000000, -0.0001056400000000, -0.0002331300000000 ] - [ 0.0001510000000000, -0.0001056400000000, -0.0002331300000000 ] - [ -0.0072747100000000, -0.0042000600000000, 0.0089997900000000 ] - [ 0.0000000000000000, -0.0000722100000000, -0.0007492700000000 ] - [ -0.0000904200000000, -0.0000522000000000, -0.0007021100000000 ] - [ 0.0000000000000000, -0.0000140900000000, -0.0006408500000000 ] - [ 0.0000904200000000, -0.0000522000000000, -0.0007021100000000 ] - [ 0.0000308700000000, -0.0000557900000000, -0.0006740700000000 ] - [ -0.0000308700000000, -0.0000557900000000, -0.0006740700000000 ] - [ -0.0000122100000000, 0.0000070500000000, -0.0006408500000000 ] - [ 0.0000122100000000, 0.0000070500000000, -0.0006408500000000 ] - [ -0.0000328800000000, 0.0000546300000000, -0.0006740700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006551100000000 ] - [ 0.0000328800000000, 0.0000546300000000, -0.0006740700000000 ] - [ 0.0000000000000000, 0.0001044100000000, -0.0007021100000000 ] - [ -0.0000625300000000, 0.0000361000000000, -0.0007492700000000 ] - [ -0.0000637500000000, 0.0000011600000000, -0.0006740700000000 ] - [ 0.0000637500000000, 0.0000011600000000, -0.0006740700000000 ] - [ 0.0000625300000000, 0.0000361000000000, -0.0007492700000000 ] - [ 0.0000000000000000, 0.0000895000000000, -0.0008426600000000 ] - [ 0.0000632800000000, 0.0000365300000000, -0.0006930100000000 ] - [ 0.0000000000000000, -0.0000059400000000, -0.0006153700000000 ] - [ -0.0000632800000000, 0.0000365300000000, -0.0006930100000000 ] - [ -0.0000046000000000, 0.0000704200000000, -0.0006205900000000 ] - [ 0.0000046000000000, 0.0000704200000000, -0.0006205900000000 ] - [ -0.0000051500000000, 0.0000029700000000, -0.0006153700000000 ] - [ 0.0000051500000000, 0.0000029700000000, -0.0006153700000000 ] - [ 0.0000586900000000, -0.0000392000000000, -0.0006205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005983400000000 ] - [ -0.0000586900000000, -0.0000392000000000, -0.0006205900000000 ] - [ 0.0000000000000000, -0.0000730600000000, -0.0006930100000000 ] - [ 0.0000775100000000, -0.0000447500000000, -0.0008426600000000 ] - [ 0.0000632900000000, -0.0000312200000000, -0.0006205900000000 ] - [ -0.0000632900000000, -0.0000312200000000, -0.0006205900000000 ] - [ -0.0000775100000000, -0.0000447500000000, -0.0008426600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001007600000000, -0.0000380800000000, -0.0000775400000000 ] - [ 0.0001008500000000, 0.0000369500000000, 0.0000772900000000 ] - [ -0.0000996400000000, 0.0000174500000000, 0.0000636600000000 ] - [ -0.0001000100000000, -0.0000180100000000, -0.0000632500000000 ] - [ -0.0000168200000000, 0.0000533900000000, -0.0000637600000000 ] - [ 0.0001663300000000, 0.0000003000000000, -0.0000004800000000 ] - [ -0.0000163300000000, -0.0000532200000000, 0.0000633100000000 ] - [ -0.0001294200000000, -0.0000001600000000, -0.0000000800000000 ] - [ -0.0000251500000000, 0.0000606200000000, 0.0000049100000000 ] - [ 0.0000249100000000, 0.0000474600000000, -0.0000040100000000 ] - [ 0.0000250200000000, -0.0000471300000000, 0.0000041500000000 ] - [ -0.0000249100000000, -0.0000603000000000, -0.0000053200000000 ] - [ 0.0000766500000000, 0.0000001200000000, -0.0000000900000000 ] - [ -0.0000121500000000, 0.0000758100000000, 0.0000593400000000 ] - [ -0.0000511900000000, 0.0000003100000000, 0.0000002800000000 ] - [ -0.0000123800000000, -0.0000754600000000, -0.0000592300000000 ] - [ 0.0093880900000000, 0.0040439600000000, -0.0070281800000000 ] - [ 0.0096550000000000, -0.0042494800000000, 0.0073094600000000 ] - [ -0.0010572600000000, 0.0001709000000000, -0.0001519700000000 ] - [ -0.0010535100000000, -0.0001699800000000, 0.0001501400000000 ] - [ -0.0005494100000000, 0.0007417600000000, 0.0000806100000000 ] - [ 0.0023397300000000, -0.0000233500000000, -0.0000173300000000 ] - [ -0.0005446000000000, -0.0007447800000000, -0.0000820400000000 ] - [ -0.0004452100000000, -0.0000007200000000, -0.0000001100000000 ] - [ -0.0000792400000000, 0.0002115200000000, 0.0000200000000000 ] - [ 0.0000742300000000, 0.0004369600000000, 0.0001667000000000 ] - [ 0.0000762300000000, -0.0004332600000000, -0.0001673900000000 ] - [ -0.0000784400000000, -0.0002114800000000, -0.0000202100000000 ] - [ 0.0007402800000000, -0.0000005700000000, -0.0000010200000000 ] - [ -0.0002607900000000, 0.0006778800000000, 0.0000164500000000 ] - [ -0.0002926500000000, 0.0000010600000000, -0.0000000600000000 ] - [ -0.0002608000000000, -0.0006747500000000, -0.0000156900000000 ] - [ 0.0001072500000000, -0.0000204900000000, 0.0000624900000000 ] - [ 0.0001074600000000, 0.0000207300000000, -0.0000616100000000 ] - [ -0.0001083300000000, 0.0000109800000000, -0.0000641400000000 ] - [ -0.0001088600000000, -0.0000113200000000, 0.0000645800000000 ] - [ -0.0000284500000000, 0.0000570000000000, 0.0000908900000000 ] - [ 0.0001429000000000, -0.0000003700000000, 0.0000007100000000 ] - [ -0.0000281000000000, -0.0000573400000000, -0.0000900200000000 ] - [ -0.0000868900000000, -0.0000001400000000, -0.0000000400000000 ] - [ -0.0000136400000000, 0.0000424600000000, 0.0000120500000000 ] - [ 0.0000130100000000, 0.0000769000000000, 0.0000321200000000 ] - [ 0.0000130700000000, -0.0000760300000000, -0.0000306900000000 ] - [ -0.0000133500000000, -0.0000424400000000, -0.0000115200000000 ] - [ 0.0000707200000000, -0.0000002100000000, 0.0000004500000000 ] - [ 0.0000090900000000, 0.0000615200000000, -0.0000321900000000 ] - [ -0.0000891500000000, 0.0000001900000000, 0.0000007100000000 ] - [ 0.0000084800000000, -0.0000614000000000, 0.0000334300000000 ] - [ -0.0283868100000000, 0.0002243700000000, 0.0003062900000000 ] - [ 0.0021574000000000, 0.0000955400000000, 0.0009054900000000 ] - [ 0.0005077700000000, 0.0000003300000000, 0.0005865700000000 ] - [ 0.0021153100000000, -0.0000968500000000, 0.0002726800000000 ] - [ 0.0001760600000000, -0.0010318000000000, 0.0003815300000000 ] - [ 0.0001750800000000, 0.0010396400000000, 0.0007909800000000 ] - [ 0.0001794600000000, 0.0001266500000000, 0.0005883300000000 ] - [ 0.0001802300000000, -0.0001261500000000, 0.0005838200000000 ] - [ 0.0000716700000000, -0.0002523900000000, 0.0005816700000000 ] - [ -0.0000389100000000, -0.0000005300000000, 0.0005861100000000 ] - [ 0.0000712000000000, 0.0002518300000000, 0.0005903900000000 ] - [ -0.0000390300000000, 0.0000001500000000, 0.0005861900000000 ] - [ 0.0001759700000000, -0.0012306900000000, 0.0006983100000000 ] - [ 0.0001798300000000, -0.0001267700000000, 0.0005730200000000 ] - [ 0.0001798100000000, 0.0001259100000000, 0.0005989200000000 ] - [ 0.0001752200000000, 0.0012255800000000, 0.0004748600000000 ] - [ -0.0000552000000000, 0.0000000800000000, 0.0005857900000000 ] - [ 0.0000065700000000, -0.0000067700000000, 0.0006718200000000 ] - [ 0.0000538500000000, 0.0000001500000000, 0.0005861000000000 ] - [ 0.0000066700000000, 0.0000069200000000, 0.0005004000000000 ] - [ -0.0000296500000000, -0.0000245400000000, 0.0005233300000000 ] - [ -0.0000297600000000, 0.0000248800000000, 0.0006486400000000 ] - [ 0.0000285800000000, 0.0000159000000000, 0.0006065200000000 ] - [ 0.0000285100000000, -0.0000157000000000, 0.0005655100000000 ] - [ 0.0000029400000000, -0.0000293500000000, 0.0005865700000000 ] - [ -0.0000086000000000, -0.0000000700000000, 0.0005859700000000 ] - [ 0.0000028300000000, 0.0000294300000000, 0.0005856800000000 ] - [ 0.0000011600000000, 0.0000001300000000, 0.0005859700000000 ] - [ -0.0000270300000000, -0.0000155400000000, 0.0006092100000000 ] - [ 0.0000293700000000, -0.0000218400000000, 0.0006276300000000 ] - [ 0.0000294300000000, 0.0000221100000000, 0.0005447000000000 ] - [ -0.0000269300000000, 0.0000158700000000, 0.0005629200000000 ] - [ -0.0000552100000000, 0.0000001800000000, 0.0005861900000000 ] - [ 0.0000064100000000, -0.0000035900000000, 0.0005604900000000 ] - [ 0.0000539000000000, 0.0000002500000000, 0.0005860000000000 ] - [ 0.0000067200000000, 0.0000038800000000, 0.0006117300000000 ] - [ -0.0000269500000000, -0.0000260900000000, 0.0005993300000000 ] - [ -0.0000270900000000, 0.0000265200000000, 0.0005727400000000 ] - [ 0.0000295200000000, 0.0000219500000000, 0.0005748700000000 ] - [ 0.0000294400000000, -0.0000217600000000, 0.0005971800000000 ] - [ 0.0000030000000000, -0.0000294000000000, 0.0005795600000000 ] - [ 0.0000012600000000, 0.0000000300000000, 0.0005861700000000 ] - [ 0.0000027700000000, 0.0000294500000000, 0.0005926400000000 ] - [ -0.0000084400000000, 0.0000001700000000, 0.0005859000000000 ] - [ -0.0000297500000000, -0.0000139400000000, 0.0005733400000000 ] - [ 0.0000285500000000, -0.0000158100000000, 0.0005719200000000 ] - [ 0.0000285300000000, 0.0000158100000000, 0.0005999100000000 ] - [ -0.0000296800000000, 0.0000142000000000, 0.0005986100000000 ] - [ 0.0001503300000000, -0.0001122300000000, -0.0002830000000000 ] - [ 0.0001531200000000, 0.0001142000000000, -0.0008944300000000 ] - [ 0.0000373200000000, 0.0000099800000000, -0.0006292500000000 ] - [ 0.0000373800000000, -0.0000100300000000, -0.0005429300000000 ] - [ 0.0000020600000000, -0.0000305300000000, -0.0005672100000000 ] - [ -0.0000211500000000, -0.0000000900000000, -0.0005856800000000 ] - [ 0.0000016200000000, 0.0000303500000000, -0.0006045000000000 ] - [ 0.0000161600000000, -0.0000002100000000, -0.0005860300000000 ] - [ -0.0000153400000000, -0.0000206100000000, -0.0006102600000000 ] - [ 0.0000153500000000, -0.0000195800000000, -0.0005958100000000 ] - [ 0.0000152900000000, 0.0000190900000000, -0.0005759400000000 ] - [ -0.0000153900000000, 0.0000205200000000, -0.0005616400000000 ] - [ -0.0000444500000000, 0.0000004800000000, -0.0005851400000000 ] - [ -0.0000022900000000, -0.0000110300000000, -0.0006446500000000 ] - [ 0.0000489500000000, -0.0000002100000000, -0.0005858700000000 ] - [ -0.0000018500000000, 0.0000110100000000, -0.0005269900000000 ] - [ 0.0006765600000000, -0.0010484900000000, -0.0021045300000000 ] - [ 0.0006727400000000, 0.0010512700000000, 0.0009420000000000 ] - [ 0.0002594000000000, 0.0000873500000000, -0.0005330000000000 ] - [ 0.0002599400000000, -0.0000864000000000, -0.0006382400000000 ] - [ 0.0000540700000000, -0.0002062400000000, -0.0006050800000000 ] - [ 0.0000232200000000, -0.0000056200000000, -0.0005883700000000 ] - [ 0.0000529800000000, 0.0002056500000000, -0.0005669200000000 ] - [ 0.0000715200000000, -0.0000000100000000, -0.0005857100000000 ] - [ -0.0000970800000000, -0.0001191300000000, -0.0005523300000000 ] - [ 0.0001149400000000, -0.0001889200000000, -0.0005955500000000 ] - [ 0.0001148700000000, 0.0001870800000000, -0.0005764900000000 ] - [ -0.0000968100000000, 0.0001188200000000, -0.0006193200000000 ] - [ -0.0011438500000000, 0.0000044000000000, -0.0005901200000000 ] - [ 0.0013314400000000, -0.0007547200000000, -0.0000550800000000 ] - [ 0.0004405800000000, -0.0000005100000000, -0.0005858000000000 ] - [ 0.0013244900000000, 0.0007519300000000, -0.0011161600000000 ] - [ -0.0000368500000000, -0.0000029800000000, -0.0006005400000000 ] - [ -0.0000369200000000, 0.0000028100000000, -0.0005710900000000 ] - [ 0.0000379600000000, 0.0000101800000000, -0.0005680600000000 ] - [ 0.0000378800000000, -0.0000104000000000, -0.0006038800000000 ] - [ 0.0000086500000000, -0.0000273300000000, -0.0006016700000000 ] - [ -0.0000373600000000, -0.0000001300000000, -0.0005860300000000 ] - [ 0.0000084200000000, 0.0000271800000000, -0.0005702500000000 ] - [ 0.0000191700000000, -0.0000001900000000, -0.0005859500000000 ] - [ -0.0000092200000000, -0.0000169800000000, -0.0005835900000000 ] - [ 0.0000095300000000, -0.0000245500000000, -0.0005847800000000 ] - [ 0.0000095700000000, 0.0000241100000000, -0.0005866500000000 ] - [ -0.0000092800000000, 0.0000168800000000, -0.0005880900000000 ] - [ -0.0000418900000000, -0.0000000700000000, -0.0005859600000000 ] - [ -0.0000034900000000, -0.0000197100000000, -0.0005681400000000 ] - [ 0.0000517400000000, -0.0000000500000000, -0.0005858300000000 ] - [ -0.0000033700000000, 0.0000195700000000, -0.0006037400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001842700000000, -0.0001063900000000, -0.0002535600000000 ] - [ 0.0001842700000000, -0.0001063900000000, -0.0002535600000000 ] - [ 0.0000784300000000, -0.0000138400000000, -0.0000335600000000 ] - [ -0.0000784300000000, -0.0000138400000000, -0.0000335600000000 ] - [ -0.0002112700000000, 0.0001219700000000, -0.0001045800000000 ] - [ 0.0000000000000000, 0.0002127800000000, -0.0002535600000000 ] - [ 0.0002112700000000, 0.0001219700000000, -0.0001045800000000 ] - [ 0.0000000000000000, 0.0000169000000000, -0.0000280100000000 ] - [ -0.0000146400000000, -0.0000084500000000, -0.0000280100000000 ] - [ -0.0000272300000000, 0.0000748400000000, -0.0000335600000000 ] - [ 0.0000272300000000, 0.0000748400000000, -0.0000335600000000 ] - [ 0.0000146400000000, -0.0000084500000000, -0.0000280100000000 ] - [ 0.0000000000000000, -0.0002439500000000, -0.0001045800000000 ] - [ 0.0000512000000000, -0.0000610000000000, -0.0000335600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000128700000000 ] - [ -0.0000512000000000, -0.0000610000000000, -0.0000335600000000 ] - [ -0.0087741400000000, -0.0050657500000000, 0.0095739500000000 ] - [ 0.0087741400000000, -0.0050657500000000, 0.0095739500000000 ] - [ -0.0000519700000000, -0.0001593000000000, 0.0003527600000000 ] - [ 0.0000519700000000, -0.0001593000000000, 0.0003527600000000 ] - [ 0.0002731200000000, -0.0001576900000000, 0.0006861900000000 ] - [ 0.0000000000000000, 0.0101315100000000, 0.0095739500000000 ] - [ -0.0002731200000000, -0.0001576900000000, 0.0006861900000000 ] - [ 0.0000000000000000, -0.0000186900000000, 0.0001377900000000 ] - [ 0.0000161900000000, 0.0000093400000000, 0.0001377900000000 ] - [ 0.0001639400000000, 0.0000346400000000, 0.0003527600000000 ] - [ -0.0001639400000000, 0.0000346400000000, 0.0003527600000000 ] - [ -0.0000161900000000, 0.0000093400000000, 0.0001377900000000 ] - [ 0.0000000000000000, 0.0003153800000000, 0.0006861900000000 ] - [ 0.0001119700000000, 0.0001246600000000, 0.0003527600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001152200000000 ] - [ -0.0001119700000000, 0.0001246600000000, 0.0003527600000000 ] - [ 0.0000339200000000, 0.0000195900000000, -0.0001613400000000 ] - [ -0.0000339200000000, 0.0000195900000000, -0.0001613400000000 ] - [ -0.0000498400000000, 0.0000103400000000, -0.0000858000000000 ] - [ 0.0000498400000000, 0.0000103400000000, -0.0000858000000000 ] - [ 0.0000551300000000, -0.0000318300000000, -0.0001142500000000 ] - [ 0.0000000000000000, -0.0000391700000000, -0.0001613400000000 ] - [ -0.0000551300000000, -0.0000318300000000, -0.0001142500000000 ] - [ 0.0000000000000000, -0.0000076000000000, -0.0000533900000000 ] - [ 0.0000065800000000, 0.0000038000000000, -0.0000533900000000 ] - [ 0.0000159700000000, -0.0000483300000000, -0.0000858000000000 ] - [ -0.0000159700000000, -0.0000483300000000, -0.0000858000000000 ] - [ -0.0000065800000000, 0.0000038000000000, -0.0000533900000000 ] - [ 0.0000000000000000, 0.0000636600000000, -0.0001142500000000 ] - [ -0.0000338700000000, 0.0000379900000000, -0.0000858000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000669300000000 ] - [ 0.0000338700000000, 0.0000379900000000, -0.0000858000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0335207400000000 ] - [ -0.0003193600000000, 0.0000535700000000, 0.0001061500000000 ] - [ 0.0000000000000000, 0.0000048500000000, 0.0004932900000000 ] - [ 0.0003193600000000, 0.0000535700000000, 0.0001061500000000 ] - [ 0.0001132900000000, -0.0003033600000000, 0.0001061500000000 ] - [ -0.0001132900000000, -0.0003033600000000, 0.0001061500000000 ] - [ 0.0000127300000000, 0.0000073500000000, 0.0005071800000000 ] - [ -0.0000127300000000, 0.0000073500000000, 0.0005071800000000 ] - [ -0.0000042000000000, -0.0000024200000000, 0.0004932900000000 ] - [ 0.0000000000000000, -0.0000027900000000, 0.0005071900000000 ] - [ 0.0000042000000000, -0.0000024200000000, 0.0004932900000000 ] - [ 0.0000000000000000, -0.0000147000000000, 0.0005071800000000 ] - [ -0.0002060800000000, 0.0002497900000000, 0.0001061500000000 ] - [ -0.0000024200000000, 0.0000013900000000, 0.0005071900000000 ] - [ 0.0000024200000000, 0.0000013900000000, 0.0005071900000000 ] - [ 0.0002060800000000, 0.0002497900000000, 0.0001061500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006720800000000 ] - [ 0.0000257900000000, -0.0000004800000000, 0.0006606300000000 ] - [ 0.0000000000000000, 0.0000075000000000, 0.0006094600000000 ] - [ -0.0000257900000000, -0.0000004800000000, 0.0006606300000000 ] - [ -0.0000124900000000, 0.0000225800000000, 0.0006606300000000 ] - [ 0.0000124900000000, 0.0000225800000000, 0.0006606300000000 ] - [ 0.0000140400000000, 0.0000081000000000, 0.0006106500000000 ] - [ -0.0000140400000000, 0.0000081000000000, 0.0006106500000000 ] - [ -0.0000065000000000, -0.0000037500000000, 0.0006094600000000 ] - [ 0.0000000000000000, 0.0000129100000000, 0.0006194100000000 ] - [ 0.0000065000000000, -0.0000037500000000, 0.0006094600000000 ] - [ 0.0000000000000000, -0.0000162100000000, 0.0006106500000000 ] - [ 0.0000133100000000, -0.0000221000000000, 0.0006606300000000 ] - [ 0.0000111800000000, -0.0000064500000000, 0.0006194100000000 ] - [ -0.0000111800000000, -0.0000064500000000, 0.0006194100000000 ] - [ -0.0000133100000000, -0.0000221000000000, 0.0006606300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006722600000000 ] - [ -0.0000850500000000, 0.0000225600000000, 0.0006604900000000 ] - [ 0.0000000000000000, -0.0000005500000000, 0.0006096000000000 ] - [ 0.0000850500000000, 0.0000225600000000, 0.0006604900000000 ] - [ 0.0000229900000000, -0.0000849300000000, 0.0006604900000000 ] - [ -0.0000229900000000, -0.0000849300000000, 0.0006604900000000 ] - [ -0.0000410300000000, -0.0000236900000000, 0.0006196100000000 ] - [ 0.0000410300000000, -0.0000236900000000, 0.0006196100000000 ] - [ 0.0000004700000000, 0.0000002700000000, 0.0006096000000000 ] - [ 0.0000000000000000, -0.0000233800000000, 0.0006109700000000 ] - [ -0.0000004700000000, 0.0000002700000000, 0.0006096000000000 ] - [ 0.0000000000000000, 0.0000473800000000, 0.0006196100000000 ] - [ -0.0000620600000000, 0.0000623700000000, 0.0006604900000000 ] - [ -0.0000202500000000, 0.0000116900000000, 0.0006109700000000 ] - [ 0.0000202500000000, 0.0000116900000000, 0.0006109700000000 ] - [ 0.0000620600000000, 0.0000623700000000, 0.0006604900000000 ] - [ 0.0003003500000000, -0.0001734100000000, -0.0000019700000000 ] - [ -0.0003003500000000, -0.0001734100000000, -0.0000019700000000 ] - [ -0.0000428000000000, 0.0000031000000000, -0.0005830000000000 ] - [ 0.0000428000000000, 0.0000031000000000, -0.0005830000000000 ] - [ 0.0000187200000000, -0.0000386100000000, -0.0005830000000000 ] - [ 0.0000000000000000, -0.0000676200000000, -0.0005613200000000 ] - [ -0.0000187200000000, -0.0000386100000000, -0.0005830000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005899600000000 ] - [ -0.0000240800000000, 0.0000355100000000, -0.0005830000000000 ] - [ -0.0000097900000000, -0.0000056500000000, -0.0005849200000000 ] - [ 0.0000097900000000, -0.0000056500000000, -0.0005849200000000 ] - [ 0.0000240800000000, 0.0000355100000000, -0.0005830000000000 ] - [ 0.0000000000000000, 0.0003468100000000, -0.0000019700000000 ] - [ -0.0000585600000000, 0.0000338100000000, -0.0005613200000000 ] - [ 0.0000000000000000, 0.0000113100000000, -0.0005849200000000 ] - [ 0.0000585600000000, 0.0000338100000000, -0.0005613200000000 ] - [ -0.0015308000000000, 0.0008838100000000, 0.0005257100000000 ] - [ 0.0015308000000000, 0.0008838100000000, 0.0005257100000000 ] - [ 0.0000523500000000, -0.0000083500000000, -0.0006965300000000 ] - [ -0.0000523500000000, -0.0000083500000000, -0.0006965300000000 ] - [ -0.0000189400000000, 0.0000495100000000, -0.0006965300000000 ] - [ 0.0000000000000000, 0.0006099900000000, -0.0003586100000000 ] - [ 0.0000189400000000, 0.0000495100000000, -0.0006965300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006239300000000 ] - [ 0.0000334100000000, -0.0000411600000000, -0.0006965300000000 ] - [ -0.0000097900000000, -0.0000056500000000, -0.0006722200000000 ] - [ 0.0000097900000000, -0.0000056500000000, -0.0006722200000000 ] - [ -0.0000334100000000, -0.0000411600000000, -0.0006965300000000 ] - [ 0.0000000000000000, -0.0017676200000000, 0.0005257100000000 ] - [ 0.0005282700000000, -0.0003050000000000, -0.0003586100000000 ] - [ 0.0000000000000000, 0.0000113000000000, -0.0006722200000000 ] - [ -0.0005282700000000, -0.0003050000000000, -0.0003586100000000 ] - [ -0.0000147600000000, 0.0000085200000000, -0.0005175200000000 ] - [ 0.0000147600000000, 0.0000085200000000, -0.0005175200000000 ] - [ 0.0000179000000000, 0.0000076500000000, -0.0005424300000000 ] - [ -0.0000179000000000, 0.0000076500000000, -0.0005424300000000 ] - [ -0.0000155800000000, 0.0000116700000000, -0.0005424300000000 ] - [ 0.0000000000000000, 0.0000205200000000, -0.0005278800000000 ] - [ 0.0000155800000000, 0.0000116700000000, -0.0005424300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005529700000000 ] - [ 0.0000023200000000, -0.0000193300000000, -0.0005424300000000 ] - [ 0.0000008900000000, 0.0000005200000000, -0.0005461900000000 ] - [ -0.0000008900000000, 0.0000005200000000, -0.0005461900000000 ] - [ -0.0000023200000000, -0.0000193300000000, -0.0005424300000000 ] - [ 0.0000000000000000, -0.0000170400000000, -0.0005175200000000 ] - [ 0.0000177700000000, -0.0000102600000000, -0.0005278800000000 ] - [ 0.0000000000000000, -0.0000010300000000, -0.0005461900000000 ] - [ -0.0000177700000000, -0.0000102600000000, -0.0005278800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001865300000000, 0.0001076900000000, 0.0002559900000000 ] - [ -0.0001865300000000, 0.0001076900000000, 0.0002559900000000 ] - [ -0.0000794800000000, 0.0000138400000000, 0.0000337800000000 ] - [ 0.0000794800000000, 0.0000138400000000, 0.0000337800000000 ] - [ 0.0002144900000000, -0.0001238400000000, 0.0001053200000000 ] - [ 0.0000000000000000, -0.0002153900000000, 0.0002559900000000 ] - [ -0.0002144900000000, -0.0001238400000000, 0.0001053200000000 ] - [ 0.0000000000000000, -0.0000170900000000, 0.0000279200000000 ] - [ 0.0000148000000000, 0.0000085400000000, 0.0000279200000000 ] - [ 0.0000277600000000, -0.0000757500000000, 0.0000337800000000 ] - [ -0.0000277600000000, -0.0000757500000000, 0.0000337800000000 ] - [ -0.0000148000000000, 0.0000085400000000, 0.0000279200000000 ] - [ 0.0000000000000000, 0.0002476700000000, 0.0001053200000000 ] - [ -0.0000517200000000, 0.0000619100000000, 0.0000337800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000131100000000 ] - [ 0.0000517200000000, 0.0000619100000000, 0.0000337800000000 ] - [ 0.0085461200000000, 0.0049341000000000, -0.0094915200000000 ] - [ -0.0085461200000000, 0.0049341000000000, -0.0094915200000000 ] - [ 0.0000532100000000, 0.0001593900000000, -0.0003529600000000 ] - [ -0.0000532100000000, 0.0001593900000000, -0.0003529600000000 ] - [ -0.0002763800000000, 0.0001595700000000, -0.0006872500000000 ] - [ 0.0000000000000000, -0.0098682100000000, -0.0094915200000000 ] - [ 0.0002763800000000, 0.0001595700000000, -0.0006872500000000 ] - [ 0.0000000000000000, 0.0000192600000000, -0.0001377300000000 ] - [ -0.0000166800000000, -0.0000096300000000, -0.0001377300000000 ] - [ -0.0001646400000000, -0.0000336200000000, -0.0003529600000000 ] - [ 0.0001646400000000, -0.0000336200000000, -0.0003529600000000 ] - [ 0.0000166800000000, -0.0000096300000000, -0.0001377300000000 ] - [ 0.0000000000000000, -0.0003191400000000, -0.0006872500000000 ] - [ -0.0001114300000000, -0.0001257700000000, -0.0003529600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001155700000000 ] - [ 0.0001114300000000, -0.0001257700000000, -0.0003529600000000 ] - [ -0.0000339900000000, -0.0000196200000000, 0.0001637800000000 ] - [ 0.0000339900000000, -0.0000196200000000, 0.0001637800000000 ] - [ 0.0000502900000000, -0.0000105900000000, 0.0000877700000000 ] - [ -0.0000502900000000, -0.0000105900000000, 0.0000877700000000 ] - [ -0.0000553800000000, 0.0000319700000000, 0.0001161700000000 ] - [ 0.0000000000000000, 0.0000392500000000, 0.0001637800000000 ] - [ 0.0000553800000000, 0.0000319700000000, 0.0001161700000000 ] - [ 0.0000000000000000, 0.0000076600000000, 0.0000546500000000 ] - [ -0.0000066400000000, -0.0000038300000000, 0.0000546500000000 ] - [ -0.0000159800000000, 0.0000488500000000, 0.0000877700000000 ] - [ 0.0000159800000000, 0.0000488500000000, 0.0000877700000000 ] - [ 0.0000066400000000, -0.0000038300000000, 0.0000546500000000 ] - [ 0.0000000000000000, -0.0000639500000000, 0.0001161700000000 ] - [ 0.0000343100000000, -0.0000382600000000, 0.0000877700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000691100000000 ] - [ -0.0000343100000000, -0.0000382600000000, 0.0000877700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0343744800000000 ] - [ 0.0003131400000000, -0.0000536700000000, 0.0010696000000000 ] - [ 0.0000000000000000, -0.0000050200000000, 0.0006799400000000 ] - [ -0.0003131400000000, -0.0000536700000000, 0.0010696000000000 ] - [ -0.0001100900000000, 0.0002980300000000, 0.0010696000000000 ] - [ 0.0001100900000000, 0.0002980300000000, 0.0010696000000000 ] - [ -0.0000132500000000, -0.0000076500000000, 0.0006664700000000 ] - [ 0.0000132500000000, -0.0000076500000000, 0.0006664700000000 ] - [ 0.0000043500000000, 0.0000025100000000, 0.0006799400000000 ] - [ 0.0000000000000000, 0.0000024900000000, 0.0006663800000000 ] - [ -0.0000043500000000, 0.0000025100000000, 0.0006799400000000 ] - [ 0.0000000000000000, 0.0000153000000000, 0.0006664700000000 ] - [ 0.0002030500000000, -0.0002443500000000, 0.0010696000000000 ] - [ 0.0000021600000000, -0.0000012500000000, 0.0006663800000000 ] - [ -0.0000021600000000, -0.0000012500000000, 0.0006663800000000 ] - [ -0.0002030500000000, -0.0002443500000000, 0.0010696000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004998600000000 ] - [ -0.0000259000000000, 0.0000003600000000, 0.0005120400000000 ] - [ 0.0000000000000000, -0.0000076400000000, 0.0005635100000000 ] - [ 0.0000259000000000, 0.0000003600000000, 0.0005120400000000 ] - [ 0.0000126400000000, -0.0000226100000000, 0.0005120400000000 ] - [ -0.0000126400000000, -0.0000226100000000, 0.0005120400000000 ] - [ -0.0000140600000000, -0.0000081200000000, 0.0005621000000000 ] - [ 0.0000140600000000, -0.0000081200000000, 0.0005621000000000 ] - [ 0.0000066100000000, 0.0000038200000000, 0.0005635100000000 ] - [ 0.0000000000000000, -0.0000130700000000, 0.0005535400000000 ] - [ -0.0000066100000000, 0.0000038200000000, 0.0005635100000000 ] - [ 0.0000000000000000, 0.0000162300000000, 0.0005621000000000 ] - [ -0.0000132600000000, 0.0000222500000000, 0.0005120400000000 ] - [ -0.0000113200000000, 0.0000065400000000, 0.0005535400000000 ] - [ 0.0000113200000000, 0.0000065400000000, 0.0005535400000000 ] - [ 0.0000132600000000, 0.0000222500000000, 0.0005120400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005001800000000 ] - [ 0.0000862700000000, -0.0000231100000000, 0.0005120300000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0005636100000000 ] - [ -0.0000862700000000, -0.0000231100000000, 0.0005120300000000 ] - [ -0.0000231200000000, 0.0000862700000000, 0.0005120300000000 ] - [ 0.0000231200000000, 0.0000862700000000, 0.0005120300000000 ] - [ 0.0000416700000000, 0.0000240600000000, 0.0005533600000000 ] - [ -0.0000416700000000, 0.0000240600000000, 0.0005533600000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0005636100000000 ] - [ 0.0000000000000000, 0.0000238400000000, 0.0005622000000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0005636100000000 ] - [ 0.0000000000000000, -0.0000481200000000, 0.0005533600000000 ] - [ 0.0000631500000000, -0.0000631600000000, 0.0005120300000000 ] - [ 0.0000206500000000, -0.0000119200000000, 0.0005622000000000 ] - [ -0.0000206500000000, -0.0000119200000000, 0.0005622000000000 ] - [ -0.0000631500000000, -0.0000631600000000, 0.0005120300000000 ] - [ -0.0003111100000000, 0.0001796200000000, -0.0011886300000000 ] - [ 0.0003111100000000, 0.0001796200000000, -0.0011886300000000 ] - [ 0.0000434200000000, -0.0000033100000000, -0.0005892200000000 ] - [ -0.0000434200000000, -0.0000033100000000, -0.0005892200000000 ] - [ -0.0000188400000000, 0.0000392600000000, -0.0005892200000000 ] - [ 0.0000000000000000, 0.0000684500000000, -0.0006110000000000 ] - [ 0.0000188400000000, 0.0000392600000000, -0.0005892200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005823000000000 ] - [ 0.0000245800000000, -0.0000359400000000, -0.0005892200000000 ] - [ 0.0000100300000000, 0.0000057900000000, -0.0005873500000000 ] - [ -0.0000100300000000, 0.0000057900000000, -0.0005873500000000 ] - [ -0.0000245800000000, -0.0000359400000000, -0.0005892200000000 ] - [ 0.0000000000000000, -0.0003592400000000, -0.0011886300000000 ] - [ 0.0000592800000000, -0.0000342300000000, -0.0006110000000000 ] - [ 0.0000000000000000, -0.0000115800000000, -0.0005873500000000 ] - [ -0.0000592800000000, -0.0000342300000000, -0.0006110000000000 ] - [ 0.0015162400000000, -0.0008754000000000, -0.0016817800000000 ] - [ -0.0015162400000000, -0.0008754000000000, -0.0016817800000000 ] - [ -0.0000528700000000, 0.0000083000000000, -0.0004756300000000 ] - [ 0.0000528700000000, 0.0000083000000000, -0.0004756300000000 ] - [ 0.0000192400000000, -0.0000499300000000, -0.0004756300000000 ] - [ 0.0000000000000000, -0.0006151800000000, -0.0008131800000000 ] - [ -0.0000192400000000, -0.0000499300000000, -0.0004756300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005482400000000 ] - [ -0.0000336200000000, 0.0000416300000000, -0.0004756300000000 ] - [ 0.0000095100000000, 0.0000054900000000, -0.0005003100000000 ] - [ -0.0000095100000000, 0.0000054900000000, -0.0005003100000000 ] - [ 0.0000336200000000, 0.0000416300000000, -0.0004756300000000 ] - [ 0.0000000000000000, 0.0017508000000000, -0.0016817800000000 ] - [ -0.0005327600000000, 0.0003075900000000, -0.0008131800000000 ] - [ 0.0000000000000000, -0.0000109800000000, -0.0005003100000000 ] - [ 0.0005327600000000, 0.0003075900000000, -0.0008131800000000 ] - [ 0.0000149100000000, -0.0000086100000000, -0.0006554600000000 ] - [ -0.0000149100000000, -0.0000086100000000, -0.0006554600000000 ] - [ -0.0000179700000000, -0.0000078700000000, -0.0006304200000000 ] - [ 0.0000179700000000, -0.0000078700000000, -0.0006304200000000 ] - [ 0.0000158000000000, -0.0000116300000000, -0.0006304200000000 ] - [ 0.0000000000000000, -0.0000205700000000, -0.0006451700000000 ] - [ -0.0000158000000000, -0.0000116300000000, -0.0006304200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006197700000000 ] - [ -0.0000021700000000, 0.0000195000000000, -0.0006304200000000 ] - [ -0.0000009300000000, -0.0000005400000000, -0.0006265400000000 ] - [ 0.0000009300000000, -0.0000005400000000, -0.0006265400000000 ] - [ 0.0000021700000000, 0.0000195000000000, -0.0006304200000000 ] - [ 0.0000000000000000, 0.0000172200000000, -0.0006554600000000 ] - [ -0.0000178200000000, 0.0000102900000000, -0.0006451700000000 ] - [ 0.0000000000000000, 0.0000010700000000, -0.0006265400000000 ] - [ 0.0000178200000000, 0.0000102900000000, -0.0006451700000000 ]