# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1c4a58b4-b855-4493-8bcc-8459e1eda407/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 LiBr / P6_3mc (186) / materials id 976280](https://mdr.nims.go.jp/datasets/964c11d8-78ae-4713-b24b-d693fbfd9d4e) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.134487490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.067243740000000, 3.580571190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.609082700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.378073600000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.878073600000000 ] mass: 6.941000 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.996924400000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496924400000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.241867946733103, 0.139642524127738, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.279285048930978, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151306927964451 ] # c*unit_cell: lattice: - [ 4.134487490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.067243740000000, 3.580571190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.609082700000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.378073600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.878073600000000 ] mass: 6.941000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.996924400000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496924400000000 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 16.537949959999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.268974960000000, 14.322284760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.218165400000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.189036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.689036800000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.439036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.939036800000000 ] mass: 6.941000 reduced_to: 33 - symbol: Br # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.498462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.998462200000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.248462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.748462200000000 ] mass: 79.904000 reduced_to: 97born_effective_charge:- # 1 (Li) - [ 1.011657820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.011657820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035354820000000 ]- # 2 (Li) - [ 1.011657820000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.011657820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.035354820000000 ]- # 3 (Br) - [ -1.011657820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.011657820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.035354820000000 ]- # 4 (Br) - [ -1.011657820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.011657820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.035354820000000 ]dielectric_constant: - [ 2.833486030000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.833486030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.878271780000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0246411000000000, 0.0003141100000000, 0.0012609300000000 ] - [ 0.0018192800000000, 0.0006611200000000, 0.0010649000000000 ] - [ 0.0004630200000000, -0.0000013500000000, 0.0014837300000000 ] - [ 0.0018080700000000, -0.0006676700000000, 0.0019039800000000 ] - [ -0.0003430100000000, -0.0005824600000000, 0.0012714500000000 ] - [ -0.0003507200000000, 0.0005832300000000, 0.0016948900000000 ] - [ 0.0003028800000000, 0.0001521300000000, 0.0014183400000000 ] - [ 0.0003010900000000, -0.0001541100000000, 0.0015469400000000 ] - [ -0.0000387500000000, -0.0002907000000000, 0.0014149900000000 ] - [ 0.0000367100000000, -0.0000012400000000, 0.0014825000000000 ] - [ -0.0000410100000000, 0.0002890300000000, 0.0015501400000000 ] - [ 0.0000369000000000, -0.0000009400000000, 0.0014824800000000 ] - [ -0.0003457000000000, -0.0019138500000000, 0.0008493000000000 ] - [ 0.0003023500000000, -0.0001547400000000, 0.0014199700000000 ] - [ 0.0003019400000000, 0.0001523700000000, 0.0015466400000000 ] - [ -0.0003479900000000, 0.0019087100000000, 0.0021130500000000 ] - [ -0.0000942700000000, -0.0000008000000000, 0.0014830000000000 ] - [ -0.0000270100000000, -0.0000143900000000, 0.0016574400000000 ] - [ 0.0001679100000000, -0.0000009200000000, 0.0014827300000000 ] - [ -0.0000268500000000, 0.0000121500000000, 0.0013080900000000 ] - [ -0.0000730100000000, -0.0000409800000000, 0.0014760700000000 ] - [ -0.0000735300000000, 0.0000392400000000, 0.0014895000000000 ] - [ 0.0000802300000000, 0.0000488000000000, 0.0015086700000000 ] - [ 0.0000801000000000, -0.0000508400000000, 0.0014566100000000 ] - [ 0.0000098600000000, -0.0000921700000000, 0.0015036000000000 ] - [ -0.0000058700000000, -0.0000008600000000, 0.0014835500000000 ] - [ 0.0000097800000000, 0.0000897000000000, 0.0014620900000000 ] - [ -0.0000060100000000, -0.0000011100000000, 0.0014830300000000 ] - [ -0.0000730900000000, -0.0000141200000000, 0.0016510300000000 ] - [ 0.0000798400000000, -0.0000504900000000, 0.0015253400000000 ] - [ 0.0000799000000000, 0.0000487100000000, 0.0014398900000000 ] - [ -0.0000728600000000, 0.0000124900000000, 0.0013144000000000 ] - [ -0.0003642800000000, 0.0001154200000000, 0.0034846300000000 ] - [ 0.0003101800000000, -0.0000181500000000, 0.0016394100000000 ] - [ 0.0003107500000000, 0.0000201600000000, 0.0013265400000000 ] - [ -0.0003648200000000, -0.0001125200000000, -0.0005141400000000 ] - [ -0.0001673500000000, 0.0000013900000000, 0.0014795800000000 ] - [ 0.0000280200000000, 0.0002635800000000, 0.0017049100000000 ] - [ 0.0001258700000000, 0.0000008800000000, 0.0014823300000000 ] - [ 0.0000286100000000, -0.0002609300000000, 0.0012621900000000 ] - [ 0.0000312100000000, -0.0000770300000000, 0.0015041000000000 ] - [ 0.0000319500000000, 0.0000782900000000, 0.0014606800000000 ] - [ -0.0000367600000000, 0.0000950700000000, 0.0014879300000000 ] - [ -0.0000362200000000, -0.0000924300000000, 0.0014784700000000 ] - [ 0.0001204800000000, -0.0001922700000000, 0.0016607200000000 ] - [ 0.0001859500000000, 0.0000015500000000, 0.0014821500000000 ] - [ 0.0001200000000000, 0.0001940500000000, 0.0013049900000000 ] - [ -0.0004258700000000, 0.0000007400000000, 0.0014833100000000 ] - [ -0.0003674100000000, 0.0001150300000000, 0.0007823500000000 ] - [ 0.0003104700000000, -0.0000824500000000, 0.0014140500000000 ] - [ 0.0003099700000000, 0.0000842000000000, 0.0015507800000000 ] - [ -0.0003615400000000, -0.0001129200000000, 0.0021810800000000 ] - [ -0.0001664200000000, -0.0000015400000000, 0.0014839100000000 ] - [ 0.0000270500000000, 0.0002633500000000, 0.0013656400000000 ] - [ 0.0001265200000000, 0.0000012300000000, 0.0014826100000000 ] - [ 0.0000280400000000, -0.0002604300000000, 0.0015991400000000 ] - [ 0.0000321300000000, -0.0001404100000000, 0.0014938500000000 ] - [ 0.0000314100000000, 0.0001428600000000, 0.0014720400000000 ] - [ -0.0000363000000000, 0.0000958200000000, 0.0014724000000000 ] - [ -0.0000371800000000, -0.0000924500000000, 0.0014933600000000 ] - [ 0.0001196300000000, -0.0001274500000000, 0.0014256900000000 ] - [ 0.0001859600000000, 0.0000002500000000, 0.0014824700000000 ] - [ 0.0001207200000000, 0.0001294700000000, 0.0015406300000000 ] - [ -0.0004256000000000, 0.0000010200000000, 0.0014835100000000 ] - [ 0.0007723700000000, 0.0000006900000000, -0.0014824400000000 ] - [ -0.0002494100000000, -0.0001764100000000, -0.0019411600000000 ] - [ -0.0002497000000000, -0.0000003300000000, -0.0014831200000000 ] - [ -0.0002502200000000, 0.0001772400000000, -0.0010250400000000 ] - [ 0.0001219400000000, 0.0001076700000000, -0.0014837800000000 ] - [ 0.0001226000000000, -0.0001052400000000, -0.0014800500000000 ] - [ -0.0001048100000000, -0.0000909800000000, -0.0015337000000000 ] - [ -0.0001038300000000, 0.0000945600000000, -0.0014315800000000 ] - [ -0.0000113600000000, 0.0001368900000000, -0.0015204100000000 ] - [ -0.0000366500000000, -0.0000000900000000, -0.0014829100000000 ] - [ -0.0000106000000000, -0.0001369200000000, -0.0014464000000000 ] - [ 0.0000566400000000, -0.0000000700000000, -0.0014824400000000 ] - [ 0.0001805800000000, 0.0003583100000000, -0.0019403700000000 ] - [ -0.0001696300000000, 0.0000787200000000, -0.0015582800000000 ] - [ -0.0001692000000000, -0.0000765000000000, -0.0014079800000000 ] - [ 0.0001806500000000, -0.0003571700000000, -0.0010237900000000 ] - [ 0.0017953500000000, -0.0000002400000000, -0.0014479200000000 ] - [ -0.0003598600000000, -0.0001016400000000, -0.0009283700000000 ] - [ -0.0002790800000000, 0.0000014400000000, -0.0014818600000000 ] - [ -0.0003573000000000, 0.0001027600000000, -0.0020334800000000 ] - [ 0.0001074500000000, 0.0002211900000000, -0.0015984800000000 ] - [ 0.0001074600000000, -0.0002201500000000, -0.0013692100000000 ] - [ -0.0001185200000000, -0.0001006400000000, -0.0014365800000000 ] - [ -0.0001204900000000, 0.0001008100000000, -0.0015287600000000 ] - [ -0.0000187900000000, 0.0001510400000000, -0.0014433800000000 ] - [ -0.0000212100000000, 0.0000010300000000, -0.0014832000000000 ] - [ -0.0000187300000000, -0.0001490000000000, -0.0015220500000000 ] - [ 0.0000550500000000, 0.0000013400000000, -0.0014823800000000 ] - [ 0.0001541800000000, 0.0003446100000000, -0.0010440700000000 ] - [ -0.0001699900000000, 0.0000868200000000, -0.0014100900000000 ] - [ -0.0001702300000000, -0.0000856500000000, -0.0015556500000000 ] - [ 0.0001536500000000, -0.0003440300000000, -0.0019199000000000 ] - [ 0.0104829500000000, -0.0051085300000000, 0.0019001200000000 ] - [ -0.0006641800000000, 0.0000144700000000, -0.0014952800000000 ] - [ -0.0006671500000000, -0.0000136600000000, -0.0014703100000000 ] - [ 0.0100831900000000, 0.0048291200000000, -0.0046820200000000 ] - [ 0.0016779600000000, -0.0000351500000000, -0.0014900700000000 ] - [ -0.0003498300000000, -0.0005973700000000, -0.0015775700000000 ] - [ -0.0002378100000000, -0.0000020700000000, -0.0014836200000000 ] - [ -0.0003488700000000, 0.0005919600000000, -0.0013873100000000 ] - [ 0.0000305700000000, 0.0000854900000000, -0.0014597500000000 ] - [ 0.0000323400000000, -0.0000838900000000, -0.0015038000000000 ] - [ 0.0000032600000000, -0.0001394600000000, -0.0014820000000000 ] - [ 0.0000025100000000, 0.0001388300000000, -0.0014819300000000 ] - [ -0.0002559700000000, 0.0005532300000000, -0.0014743200000000 ] - [ -0.0002248800000000, 0.0000000100000000, -0.0014828300000000 ] - [ -0.0002561800000000, -0.0005551300000000, -0.0014908800000000 ] - [ 0.0006807900000000, -0.0000002700000000, -0.0014828500000000 ] - [ 0.0001828200000000, -0.0000661300000000, -0.0015268400000000 ] - [ -0.0001431600000000, 0.0000275100000000, -0.0014615900000000 ] - [ -0.0001427200000000, -0.0000272500000000, -0.0015031200000000 ] - [ 0.0001804700000000, 0.0000617400000000, -0.0014405600000000 ] - [ 0.0000733200000000, 0.0000012100000000, -0.0014835700000000 ] - [ 0.0000046500000000, -0.0001086300000000, -0.0014576200000000 ] - [ -0.0000936800000000, -0.0000005400000000, -0.0014818800000000 ] - [ 0.0000052000000000, 0.0001077500000000, -0.0015091500000000 ] - [ -0.0000053700000000, 0.0000652200000000, -0.0014983400000000 ] - [ -0.0000059300000000, -0.0000672700000000, -0.0014674700000000 ] - [ 0.0000097000000000, -0.0000591700000000, -0.0014808900000000 ] - [ 0.0000074800000000, 0.0000587800000000, -0.0014849700000000 ] - [ -0.0000432500000000, 0.0000726000000000, -0.0014784300000000 ] - [ -0.0001054000000000, -0.0000012500000000, -0.0014821300000000 ] - [ -0.0000404800000000, -0.0000730700000000, -0.0014868200000000 ] - [ 0.0001951200000000, -0.0000006000000000, -0.0014839300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0206301300000000 ] - [ 0.0004173500000000, 0.0004867600000000, 0.0008830900000000 ] - [ 0.0000000000000000, 0.0000781400000000, 0.0013400500000000 ] - [ -0.0004173500000000, 0.0004867600000000, 0.0008830900000000 ] - [ -0.0006302200000000, 0.0001180600000000, 0.0008830900000000 ] - [ 0.0006302200000000, 0.0001180600000000, 0.0008830900000000 ] - [ 0.0000629000000000, 0.0000363100000000, 0.0013674500000000 ] - [ -0.0000629000000000, 0.0000363100000000, 0.0013674500000000 ] - [ -0.0000676700000000, -0.0000390700000000, 0.0013400500000000 ] - [ 0.0000000000000000, 0.0000742000000000, 0.0013671900000000 ] - [ 0.0000676700000000, -0.0000390700000000, 0.0013400500000000 ] - [ 0.0000000000000000, -0.0000726300000000, 0.0013674500000000 ] - [ -0.0002128700000000, -0.0006048100000000, 0.0008830900000000 ] - [ 0.0000642600000000, -0.0000371000000000, 0.0013671900000000 ] - [ -0.0000642600000000, -0.0000371000000000, 0.0013671900000000 ] - [ 0.0002128700000000, -0.0006048100000000, 0.0008830900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027774800000000 ] - [ -0.0001737400000000, -0.0000932600000000, 0.0017258500000000 ] - [ 0.0000000000000000, -0.0000241800000000, 0.0015667000000000 ] - [ 0.0001737400000000, -0.0000932600000000, 0.0017258500000000 ] - [ 0.0001676400000000, -0.0001038300000000, 0.0017258500000000 ] - [ -0.0001676400000000, -0.0001038300000000, 0.0017258500000000 ] - [ -0.0000427300000000, -0.0000246700000000, 0.0015608300000000 ] - [ 0.0000427300000000, -0.0000246700000000, 0.0015608300000000 ] - [ 0.0000209400000000, 0.0000120900000000, 0.0015667000000000 ] - [ 0.0000000000000000, -0.0000306200000000, 0.0015615200000000 ] - [ -0.0000209400000000, 0.0000120900000000, 0.0015667000000000 ] - [ 0.0000000000000000, 0.0000493500000000, 0.0015608300000000 ] - [ -0.0000061000000000, 0.0001970900000000, 0.0017258500000000 ] - [ -0.0000265100000000, 0.0000153100000000, 0.0015615200000000 ] - [ 0.0000265100000000, 0.0000153100000000, 0.0015615200000000 ] - [ 0.0000061000000000, 0.0001970900000000, 0.0017258500000000 ] - [ 0.0007042000000000, -0.0004065700000000, 0.0021583200000000 ] - [ 0.0000688200000000, -0.0000262000000000, 0.0015314300000000 ] - [ -0.0000688200000000, -0.0000262000000000, 0.0015314300000000 ] - [ -0.0007042000000000, -0.0004065700000000, 0.0021583200000000 ] - [ 0.0000000000000000, 0.0008131400000000, 0.0021583200000000 ] - [ 0.0001171800000000, 0.0000676500000000, 0.0015449300000000 ] - [ 0.0000000000000000, 0.0000113400000000, 0.0014935800000000 ] - [ -0.0001171800000000, 0.0000676500000000, 0.0015449300000000 ] - [ -0.0000117200000000, 0.0000727000000000, 0.0015314300000000 ] - [ 0.0000117200000000, 0.0000727000000000, 0.0015314300000000 ] - [ 0.0000098200000000, -0.0000056700000000, 0.0014935800000000 ] - [ -0.0000098200000000, -0.0000056700000000, 0.0014935800000000 ] - [ 0.0000571000000000, -0.0000465000000000, 0.0015314300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014943600000000 ] - [ -0.0000571000000000, -0.0000465000000000, 0.0015314300000000 ] - [ 0.0000000000000000, -0.0001353100000000, 0.0015449300000000 ] - [ -0.0019950600000000, 0.0011518500000000, 0.0021571100000000 ] - [ -0.0001561300000000, 0.0001150100000000, 0.0015318700000000 ] - [ 0.0001561300000000, 0.0001150100000000, 0.0015318700000000 ] - [ 0.0019950600000000, 0.0011518500000000, 0.0021571100000000 ] - [ 0.0000000000000000, -0.0023037000000000, 0.0021571100000000 ] - [ -0.0002209600000000, -0.0001275700000000, 0.0015458700000000 ] - [ 0.0000000000000000, -0.0000049200000000, 0.0014937700000000 ] - [ 0.0002209600000000, -0.0001275700000000, 0.0015458700000000 ] - [ -0.0000215400000000, -0.0001927200000000, 0.0015318700000000 ] - [ 0.0000215400000000, -0.0001927200000000, 0.0015318700000000 ] - [ -0.0000042600000000, 0.0000024600000000, 0.0014937700000000 ] - [ 0.0000042600000000, 0.0000024600000000, 0.0014937700000000 ] - [ -0.0001776700000000, 0.0000777100000000, 0.0015318700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014954900000000 ] - [ 0.0001776700000000, 0.0000777100000000, 0.0015318700000000 ] - [ 0.0000000000000000, 0.0002551400000000, 0.0015458700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028640100000000 ] - [ -0.0001587900000000, 0.0000015000000000, -0.0017066400000000 ] - [ 0.0000000000000000, -0.0000090000000000, -0.0015493900000000 ] - [ 0.0001587900000000, 0.0000015000000000, -0.0017066400000000 ] - [ 0.0000781000000000, -0.0001382700000000, -0.0017066400000000 ] - [ -0.0000781000000000, -0.0001382700000000, -0.0017066400000000 ] - [ -0.0000248800000000, -0.0000143700000000, -0.0015402800000000 ] - [ 0.0000248800000000, -0.0000143700000000, -0.0015402800000000 ] - [ 0.0000077900000000, 0.0000045000000000, -0.0015493900000000 ] - [ 0.0000000000000000, -0.0000278300000000, -0.0015529900000000 ] - [ -0.0000077900000000, 0.0000045000000000, -0.0015493900000000 ] - [ 0.0000000000000000, 0.0000287300000000, -0.0015402800000000 ] - [ -0.0000807000000000, 0.0001367700000000, -0.0017066400000000 ] - [ -0.0000241000000000, 0.0000139100000000, -0.0015529900000000 ] - [ 0.0000241000000000, 0.0000139100000000, -0.0015529900000000 ] - [ 0.0000807000000000, 0.0001367700000000, -0.0017066400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120296200000000 ] - [ 0.0005821200000000, -0.0000617600000000, -0.0012477200000000 ] - [ 0.0000000000000000, -0.0000114700000000, -0.0014139400000000 ] - [ -0.0005821200000000, -0.0000617600000000, -0.0012477200000000 ] - [ -0.0002375700000000, 0.0005350100000000, -0.0012477200000000 ] - [ 0.0002375700000000, 0.0005350100000000, -0.0012477200000000 ] - [ 0.0000526900000000, 0.0000304200000000, -0.0014228000000000 ] - [ -0.0000526900000000, 0.0000304200000000, -0.0014228000000000 ] - [ 0.0000099300000000, 0.0000057400000000, -0.0014139400000000 ] - [ 0.0000000000000000, 0.0000604000000000, -0.0014085100000000 ] - [ -0.0000099300000000, 0.0000057400000000, -0.0014139400000000 ] - [ 0.0000000000000000, -0.0000608400000000, -0.0014228000000000 ] - [ 0.0003445400000000, -0.0004732500000000, -0.0012477200000000 ] - [ 0.0000523100000000, -0.0000302000000000, -0.0014085100000000 ] - [ -0.0000523100000000, -0.0000302000000000, -0.0014085100000000 ] - [ -0.0003445400000000, -0.0004732500000000, -0.0012477200000000 ] - [ 0.0034010400000000, -0.0019635900000000, 0.0013099000000000 ] - [ -0.0001960500000000, -0.0000276800000000, -0.0014090800000000 ] - [ 0.0001960500000000, -0.0000276800000000, -0.0014090800000000 ] - [ -0.0034010400000000, -0.0019635900000000, 0.0013099000000000 ] - [ 0.0000000000000000, 0.0039271800000000, 0.0013099000000000 ] - [ -0.0001943600000000, -0.0001122100000000, -0.0013227000000000 ] - [ 0.0000000000000000, -0.0000252800000000, -0.0014422700000000 ] - [ 0.0001943600000000, -0.0001122100000000, -0.0013227000000000 ] - [ 0.0001219900000000, -0.0001559400000000, -0.0014090800000000 ] - [ -0.0001219900000000, -0.0001559400000000, -0.0014090800000000 ] - [ -0.0000218900000000, 0.0000126400000000, -0.0014422700000000 ] - [ 0.0000218900000000, 0.0000126400000000, -0.0014422700000000 ] - [ -0.0000740500000000, 0.0001836200000000, -0.0014090800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014460500000000 ] - [ 0.0000740500000000, 0.0001836200000000, -0.0014090800000000 ] - [ 0.0000000000000000, 0.0002244200000000, -0.0013227000000000 ] - [ 0.0003150900000000, -0.0001819200000000, -0.0022549400000000 ] - [ 0.0000651000000000, -0.0000116900000000, -0.0015717400000000 ] - [ -0.0000651000000000, -0.0000116900000000, -0.0015717400000000 ] - [ -0.0003150900000000, -0.0001819200000000, -0.0022549400000000 ] - [ 0.0000000000000000, 0.0003638400000000, -0.0022549400000000 ] - [ 0.0000930400000000, 0.0000537100000000, -0.0016195600000000 ] - [ 0.0000000000000000, 0.0000067400000000, -0.0015259000000000 ] - [ -0.0000930400000000, 0.0000537100000000, -0.0016195600000000 ] - [ -0.0000224200000000, 0.0000622200000000, -0.0015717400000000 ] - [ 0.0000224200000000, 0.0000622200000000, -0.0015717400000000 ] - [ 0.0000058400000000, -0.0000033700000000, -0.0015259000000000 ] - [ -0.0000058400000000, -0.0000033700000000, -0.0015259000000000 ] - [ 0.0000426700000000, -0.0000505300000000, -0.0015717400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015209800000000 ] - [ -0.0000426700000000, -0.0000505300000000, -0.0015717400000000 ] - [ 0.0000000000000000, -0.0001074300000000, -0.0016195600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0244264300000000 ] - [ -0.0004231000000000, -0.0004884700000000, 0.0020864200000000 ] - [ 0.0000000000000000, -0.0000781400000000, 0.0016284500000000 ] - [ 0.0004231000000000, -0.0004884700000000, 0.0020864200000000 ] - [ 0.0006345700000000, -0.0001221800000000, 0.0020864200000000 ] - [ -0.0006345700000000, -0.0001221800000000, 0.0020864200000000 ] - [ -0.0000631800000000, -0.0000364800000000, 0.0016065400000000 ] - [ 0.0000631800000000, -0.0000364800000000, 0.0016065400000000 ] - [ 0.0000676700000000, 0.0000390700000000, 0.0016284500000000 ] - [ 0.0000000000000000, -0.0000753100000000, 0.0016058300000000 ] - [ -0.0000676700000000, 0.0000390700000000, 0.0016284500000000 ] - [ 0.0000000000000000, 0.0000729500000000, 0.0016065400000000 ] - [ 0.0002114800000000, 0.0006106500000000, 0.0020864200000000 ] - [ -0.0000652200000000, 0.0000376600000000, 0.0016058300000000 ] - [ 0.0000652200000000, 0.0000376600000000, 0.0016058300000000 ] - [ -0.0002114800000000, 0.0006106500000000, 0.0020864200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001981900000000 ] - [ 0.0001747700000000, 0.0000926800000000, 0.0012411100000000 ] - [ 0.0000000000000000, 0.0000259800000000, 0.0014089900000000 ] - [ -0.0001747700000000, 0.0000926800000000, 0.0012411100000000 ] - [ -0.0001676500000000, 0.0001050200000000, 0.0012411100000000 ] - [ 0.0001676500000000, 0.0001050200000000, 0.0012411100000000 ] - [ 0.0000439600000000, 0.0000253800000000, 0.0014156200000000 ] - [ -0.0000439600000000, 0.0000253800000000, 0.0014156200000000 ] - [ -0.0000225000000000, -0.0000129900000000, 0.0014089900000000 ] - [ 0.0000000000000000, 0.0000314600000000, 0.0014086400000000 ] - [ 0.0000225000000000, -0.0000129900000000, 0.0014089900000000 ] - [ 0.0000000000000000, -0.0000507600000000, 0.0014156200000000 ] - [ 0.0000071200000000, -0.0001977000000000, 0.0012411100000000 ] - [ 0.0000272400000000, -0.0000157300000000, 0.0014086400000000 ] - [ -0.0000272400000000, -0.0000157300000000, 0.0014086400000000 ] - [ -0.0000071200000000, -0.0001977000000000, 0.0012411100000000 ] - [ -0.0006938400000000, 0.0004005900000000, 0.0008003200000000 ] - [ -0.0000692000000000, 0.0000279800000000, 0.0014375700000000 ] - [ 0.0000692000000000, 0.0000279800000000, 0.0014375700000000 ] - [ 0.0006938400000000, 0.0004005900000000, 0.0008003200000000 ] - [ 0.0000000000000000, -0.0008011800000000, 0.0008003200000000 ] - [ -0.0001184600000000, -0.0000683900000000, 0.0014272500000000 ] - [ 0.0000000000000000, -0.0000123400000000, 0.0014747600000000 ] - [ 0.0001184600000000, -0.0000683900000000, 0.0014272500000000 ] - [ 0.0000103700000000, -0.0000739200000000, 0.0014375700000000 ] - [ -0.0000103700000000, -0.0000739200000000, 0.0014375700000000 ] - [ -0.0000106900000000, 0.0000061700000000, 0.0014747600000000 ] - [ 0.0000106900000000, 0.0000061700000000, 0.0014747600000000 ] - [ -0.0000588300000000, 0.0000459400000000, 0.0014375700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014723000000000 ] - [ 0.0000588300000000, 0.0000459400000000, 0.0014375700000000 ] - [ 0.0000000000000000, 0.0001367800000000, 0.0014272500000000 ] - [ 0.0020030900000000, -0.0011564900000000, 0.0007995700000000 ] - [ 0.0001554600000000, -0.0001153300000000, 0.0014369600000000 ] - [ -0.0001554600000000, -0.0001153300000000, 0.0014369600000000 ] - [ -0.0020030900000000, -0.0011564900000000, 0.0007995700000000 ] - [ 0.0000000000000000, 0.0023129700000000, 0.0007995700000000 ] - [ 0.0002191300000000, 0.0001265200000000, 0.0014296700000000 ] - [ 0.0000000000000000, 0.0000043800000000, 0.0014810900000000 ] - [ -0.0002191300000000, 0.0001265200000000, 0.0014296700000000 ] - [ 0.0000221500000000, 0.0001923000000000, 0.0014369600000000 ] - [ -0.0000221500000000, 0.0001923000000000, 0.0014369600000000 ] - [ 0.0000037900000000, -0.0000021900000000, 0.0014810900000000 ] - [ -0.0000037900000000, -0.0000021900000000, 0.0014810900000000 ] - [ 0.0001776100000000, -0.0000769700000000, 0.0014369600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014783400000000 ] - [ -0.0001776100000000, -0.0000769700000000, 0.0014369600000000 ] - [ 0.0000000000000000, -0.0002530300000000, 0.0014296700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001223500000000 ] - [ 0.0001575800000000, 0.0000012500000000, -0.0012613900000000 ] - [ 0.0000000000000000, 0.0000079700000000, -0.0014152000000000 ] - [ -0.0001575800000000, 0.0000012500000000, -0.0012613900000000 ] - [ -0.0000798700000000, 0.0001358400000000, -0.0012613900000000 ] - [ 0.0000798700000000, 0.0001358400000000, -0.0012613900000000 ] - [ 0.0000221100000000, 0.0000127600000000, -0.0014260300000000 ] - [ -0.0000221100000000, 0.0000127600000000, -0.0014260300000000 ] - [ -0.0000069000000000, -0.0000039900000000, -0.0014152000000000 ] - [ 0.0000000000000000, 0.0000295100000000, -0.0014153200000000 ] - [ 0.0000069000000000, -0.0000039900000000, -0.0014152000000000 ] - [ 0.0000000000000000, -0.0000255200000000, -0.0014260300000000 ] - [ 0.0000777100000000, -0.0001370900000000, -0.0012613900000000 ] - [ 0.0000255600000000, -0.0000147600000000, -0.0014153200000000 ] - [ -0.0000255600000000, -0.0000147600000000, -0.0014153200000000 ] - [ -0.0000777100000000, -0.0001370900000000, -0.0012613900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0157743500000000 ] - [ -0.0005847600000000, 0.0000626300000000, -0.0017225800000000 ] - [ 0.0000000000000000, 0.0000109100000000, -0.0015540800000000 ] - [ 0.0005847600000000, 0.0000626300000000, -0.0017225800000000 ] - [ 0.0002381400000000, -0.0005377300000000, -0.0017225800000000 ] - [ -0.0002381400000000, -0.0005377300000000, -0.0017225800000000 ] - [ -0.0000540000000000, -0.0000311800000000, -0.0015488600000000 ] - [ 0.0000540000000000, -0.0000311800000000, -0.0015488600000000 ] - [ -0.0000094500000000, -0.0000054600000000, -0.0015540800000000 ] - [ 0.0000000000000000, -0.0000593900000000, -0.0015604500000000 ] - [ 0.0000094500000000, -0.0000054600000000, -0.0015540800000000 ] - [ 0.0000000000000000, 0.0000623500000000, -0.0015488600000000 ] - [ -0.0003466200000000, 0.0004751000000000, -0.0017225800000000 ] - [ -0.0000514300000000, 0.0000296900000000, -0.0015604500000000 ] - [ 0.0000514300000000, 0.0000296900000000, -0.0015604500000000 ] - [ 0.0003466200000000, 0.0004751000000000, -0.0017225800000000 ] - [ -0.0033775300000000, 0.0019500200000000, -0.0043050500000000 ] - [ 0.0001987800000000, 0.0000271500000000, -0.0015611500000000 ] - [ -0.0001987800000000, 0.0000271500000000, -0.0015611500000000 ] - [ 0.0033775300000000, 0.0019500200000000, -0.0043050500000000 ] - [ 0.0000000000000000, -0.0039000300000000, -0.0043050500000000 ] - [ 0.0001947000000000, 0.0001124100000000, -0.0016421400000000 ] - [ 0.0000000000000000, 0.0000222500000000, -0.0015263200000000 ] - [ -0.0001947000000000, 0.0001124100000000, -0.0016421400000000 ] - [ -0.0001229000000000, 0.0001585800000000, -0.0015611500000000 ] - [ 0.0001229000000000, 0.0001585800000000, -0.0015611500000000 ] - [ 0.0000192700000000, -0.0000111300000000, -0.0015263200000000 ] - [ -0.0000192700000000, -0.0000111300000000, -0.0015263200000000 ] - [ 0.0000758800000000, -0.0001857200000000, -0.0015611500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015222600000000 ] - [ -0.0000758800000000, -0.0001857200000000, -0.0015611500000000 ] - [ 0.0000000000000000, -0.0002248200000000, -0.0016421400000000 ] - [ -0.0003160800000000, 0.0001824900000000, -0.0007163300000000 ] - [ -0.0000624200000000, 0.0000123100000000, -0.0013989400000000 ] - [ 0.0000624200000000, 0.0000123100000000, -0.0013989400000000 ] - [ 0.0003160800000000, 0.0001824900000000, -0.0007163300000000 ] - [ 0.0000000000000000, -0.0003649800000000, -0.0007163300000000 ] - [ -0.0000914200000000, -0.0000527800000000, -0.0013497500000000 ] - [ 0.0000000000000000, -0.0000079400000000, -0.0014454900000000 ] - [ 0.0000914200000000, -0.0000527800000000, -0.0013497500000000 ] - [ 0.0000205500000000, -0.0000602100000000, -0.0013989400000000 ] - [ -0.0000205500000000, -0.0000602100000000, -0.0013989400000000 ] - [ -0.0000068800000000, 0.0000039700000000, -0.0014454900000000 ] - [ 0.0000068800000000, 0.0000039700000000, -0.0014454900000000 ] - [ -0.0000418700000000, 0.0000479000000000, -0.0013989400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014492900000000 ] - [ 0.0000418700000000, 0.0000479000000000, -0.0013989400000000 ] - [ 0.0000000000000000, 0.0001055600000000, -0.0013497500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007743000000000, -0.0000018200000000, 0.0014831700000000 ] - [ -0.0002469000000000, -0.0001098200000000, 0.0016415600000000 ] - [ -0.0002474100000000, -0.0000010000000000, 0.0014834200000000 ] - [ -0.0002475900000000, 0.0001069900000000, 0.0013247200000000 ] - [ 0.0001834600000000, 0.0000716300000000, 0.0014040200000000 ] - [ 0.0001842500000000, -0.0000730200000000, 0.0015622400000000 ] - [ -0.0001669700000000, -0.0000787600000000, 0.0015077700000000 ] - [ -0.0001683400000000, 0.0000760100000000, 0.0014585400000000 ] - [ -0.0000098800000000, 0.0001367600000000, 0.0014904700000000 ] - [ 0.0000604400000000, -0.0000005400000000, 0.0014829400000000 ] - [ -0.0000098600000000, -0.0001378000000000, 0.0014756700000000 ] - [ -0.0000333700000000, -0.0000006900000000, 0.0014824700000000 ] - [ 0.0001249900000000, 0.0003905200000000, 0.0015619100000000 ] - [ -0.0001021300000000, 0.0000931700000000, 0.0015069600000000 ] - [ -0.0001019200000000, -0.0000942700000000, 0.0014604100000000 ] - [ 0.0001246800000000, -0.0003921000000000, 0.0014045500000000 ] - [ 0.0017976100000000, -0.0000039000000000, 0.0014555800000000 ] - [ -0.0003560800000000, -0.0000494100000000, 0.0008974300000000 ] - [ -0.0002761900000000, -0.0000011100000000, 0.0014830200000000 ] - [ -0.0003570000000000, 0.0000471000000000, 0.0020659000000000 ] - [ 0.0001553100000000, 0.0001943500000000, 0.0018285100000000 ] - [ 0.0001575200000000, -0.0001944200000000, 0.0011375200000000 ] - [ -0.0001671300000000, -0.0000866900000000, 0.0014304900000000 ] - [ -0.0001676700000000, 0.0000848300000000, 0.0015355700000000 ] - [ -0.0000163900000000, 0.0001492000000000, 0.0014937600000000 ] - [ 0.0000569800000000, -0.0000007500000000, 0.0014831600000000 ] - [ -0.0000155600000000, -0.0001510600000000, 0.0014732700000000 ] - [ -0.0000195100000000, -0.0000012000000000, 0.0014835300000000 ] - [ 0.0001100400000000, 0.0003697700000000, 0.0012446500000000 ] - [ -0.0001170800000000, 0.0000999800000000, 0.0014300000000000 ] - [ -0.0001170700000000, -0.0001012000000000, 0.0015357500000000 ] - [ 0.0001099800000000, -0.0003723300000000, 0.0017213300000000 ] - [ 0.0104711300000000, -0.0051059100000000, -0.0019993200000000 ] - [ -0.0006698600000000, 0.0003205500000000, 0.0016817900000000 ] - [ -0.0006681000000000, -0.0003156500000000, 0.0012863200000000 ] - [ 0.0100888600000000, 0.0048317000000000, 0.0047812600000000 ] - [ 0.0016748600000000, -0.0000271300000000, 0.0014888800000000 ] - [ -0.0003515900000000, -0.0005954800000000, 0.0016783800000000 ] - [ -0.0002421700000000, 0.0000007800000000, 0.0014834800000000 ] - [ -0.0003528400000000, 0.0005939200000000, 0.0012887900000000 ] - [ 0.0000286500000000, 0.0003902200000000, 0.0013600400000000 ] - [ 0.0000292200000000, -0.0003866300000000, 0.0016063800000000 ] - [ -0.0000005300000000, -0.0001385900000000, 0.0015048100000000 ] - [ -0.0000004900000000, 0.0001405300000000, 0.0014626600000000 ] - [ -0.0002587700000000, 0.0002521900000000, 0.0015573200000000 ] - [ -0.0002285700000000, 0.0000016700000000, 0.0014829600000000 ] - [ -0.0002596700000000, -0.0002498200000000, 0.0014082400000000 ] - [ 0.0006777600000000, 0.0000008300000000, 0.0014834300000000 ] - [ 0.0001789400000000, -0.0000630000000000, 0.0011680700000000 ] - [ -0.0001460000000000, 0.0000150400000000, 0.0014187700000000 ] - [ -0.0001459600000000, -0.0000116300000000, 0.0015472500000000 ] - [ 0.0001776600000000, 0.0000646200000000, 0.0017987800000000 ] - [ 0.0000681500000000, 0.0000012700000000, 0.0014849400000000 ] - [ 0.0000033600000000, -0.0001079200000000, 0.0013910200000000 ] - [ -0.0000973400000000, 0.0000008300000000, 0.0014834000000000 ] - [ 0.0000025700000000, 0.0001092600000000, 0.0015764100000000 ] - [ -0.0000097700000000, 0.0000536800000000, 0.0015048100000000 ] - [ -0.0000096800000000, -0.0000510600000000, 0.0014622500000000 ] - [ 0.0000066700000000, -0.0000583500000000, 0.0014771200000000 ] - [ 0.0000057200000000, 0.0000613800000000, 0.0014898900000000 ] - [ -0.0000445700000000, 0.0000860900000000, 0.0014401100000000 ] - [ -0.0001099600000000, 0.0000005800000000, 0.0014828000000000 ] - [ -0.0000438700000000, -0.0000842400000000, 0.0015257700000000 ] - [ 0.0001916500000000, 0.0000005200000000, 0.0014836700000000 ] - [ -0.0290557000000000, 0.0003116100000000, -0.0012846100000000 ] - [ 0.0023313900000000, -0.0000901600000000, -0.0015243200000000 ] - [ 0.0005618800000000, 0.0000005900000000, -0.0014826100000000 ] - [ 0.0022967200000000, 0.0000873200000000, -0.0014439000000000 ] - [ 0.0001722100000000, -0.0013211700000000, -0.0014522700000000 ] - [ 0.0001703200000000, 0.0013298300000000, -0.0015131500000000 ] - [ 0.0002188100000000, 0.0001700400000000, -0.0014783000000000 ] - [ 0.0002199100000000, -0.0001674000000000, -0.0014867500000000 ] - [ 0.0000866300000000, -0.0002742300000000, -0.0014791300000000 ] - [ -0.0000728700000000, 0.0000003000000000, -0.0014833400000000 ] - [ 0.0000856400000000, 0.0002761000000000, -0.0014867000000000 ] - [ -0.0000724900000000, 0.0000005700000000, -0.0014823400000000 ] - [ 0.0001717400000000, -0.0011482900000000, -0.0014927300000000 ] - [ 0.0002192800000000, -0.0001690000000000, -0.0014786800000000 ] - [ 0.0002201100000000, 0.0001673000000000, -0.0014878100000000 ] - [ 0.0001703700000000, 0.0011478200000000, -0.0014744500000000 ] - [ -0.0003197300000000, 0.0000016700000000, -0.0014837700000000 ] - [ 0.0000895500000000, 0.0000622200000000, -0.0014938900000000 ] - [ 0.0001637500000000, 0.0000010400000000, -0.0014824500000000 ] - [ 0.0000909800000000, -0.0000611500000000, -0.0014720900000000 ] - [ -0.0000930300000000, -0.0000445700000000, -0.0014784600000000 ] - [ -0.0000956400000000, 0.0000450700000000, -0.0014896800000000 ] - [ 0.0000861100000000, 0.0000563200000000, -0.0014859500000000 ] - [ 0.0000855400000000, -0.0000554700000000, -0.0014807700000000 ] - [ 0.0000083200000000, -0.0000894100000000, -0.0014839600000000 ] - [ -0.0000109800000000, 0.0000002600000000, -0.0014828500000000 ] - [ 0.0000081300000000, 0.0000908500000000, -0.0014834200000000 ] - [ -0.0000109700000000, 0.0000017300000000, -0.0014840700000000 ] - [ -0.0000948900000000, -0.0001681700000000, -0.0014884100000000 ] - [ 0.0000855500000000, -0.0000555500000000, -0.0014848100000000 ] - [ 0.0000860300000000, 0.0000561800000000, -0.0014804300000000 ] - [ -0.0000939300000000, 0.0001685400000000, -0.0014777700000000 ] - [ 0.0002037700000000, -0.0004463900000000, -0.0026888200000000 ] - [ 0.0002611500000000, -0.0000539800000000, -0.0016155500000000 ] - [ 0.0002600200000000, 0.0000530000000000, -0.0013527700000000 ] - [ 0.0002035700000000, 0.0004423600000000, -0.0002797000000000 ] - [ -0.0005661400000000, -0.0000018600000000, -0.0014791100000000 ] - [ 0.0000897400000000, 0.0001961300000000, -0.0016845000000000 ] - [ 0.0001646200000000, -0.0000012500000000, -0.0014840400000000 ] - [ 0.0000897700000000, -0.0001970800000000, -0.0012806900000000 ] - [ -0.0000218500000000, -0.0001063200000000, -0.0014173600000000 ] - [ -0.0000230600000000, 0.0001053100000000, -0.0015481300000000 ] - [ 0.0000209100000000, 0.0000816300000000, -0.0014954300000000 ] - [ 0.0000219400000000, -0.0000834400000000, -0.0014707000000000 ] - [ 0.0000737700000000, -0.0001660400000000, -0.0015492700000000 ] - [ 0.0001133200000000, -0.0000008500000000, -0.0014827300000000 ] - [ 0.0000740500000000, 0.0001650700000000, -0.0014155200000000 ] - [ -0.0002506600000000, 0.0000002600000000, -0.0014838200000000 ] - [ 0.0002041600000000, -0.0004464200000000, -0.0000890200000000 ] - [ 0.0002605300000000, -0.0000569700000000, -0.0013559700000000 ] - [ 0.0002599800000000, 0.0000564200000000, -0.0016108300000000 ] - [ 0.0002039900000000, 0.0004427100000000, -0.0028677900000000 ] - [ -0.0005653200000000, -0.0000029600000000, -0.0014872700000000 ] - [ 0.0000889100000000, 0.0001964000000000, -0.0012915400000000 ] - [ 0.0001643700000000, -0.0000006400000000, -0.0014833400000000 ] - [ 0.0000901200000000, -0.0001964100000000, -0.0016751200000000 ] - [ -0.0000214400000000, -0.0001106600000000, -0.0015474100000000 ] - [ -0.0000219400000000, 0.0001084100000000, -0.0014200400000000 ] - [ 0.0000211100000000, 0.0000824400000000, -0.0014723900000000 ] - [ 0.0000205500000000, -0.0000834400000000, -0.0014951200000000 ] - [ 0.0000731100000000, -0.0001620300000000, -0.0014199600000000 ] - [ 0.0001136900000000, -0.0000013300000000, -0.0014838500000000 ] - [ 0.0000733300000000, 0.0001597600000000, -0.0015466000000000 ] - [ -0.0002498600000000, -0.0000012900000000, -0.0014824800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001111600000000 ] - [ 0.0004586000000000, 0.0002644400000000, 0.0012581900000000 ] - [ 0.0000000000000000, 0.0000423100000000, 0.0014142100000000 ] - [ -0.0004586000000000, 0.0002644400000000, 0.0012581900000000 ] - [ -0.0004583100000000, 0.0002649400000000, 0.0012581900000000 ] - [ 0.0004583100000000, 0.0002649400000000, 0.0012581900000000 ] - [ 0.0000748600000000, 0.0000432200000000, 0.0014123100000000 ] - [ -0.0000748600000000, 0.0000432200000000, 0.0014123100000000 ] - [ -0.0000366400000000, -0.0000211500000000, 0.0014142100000000 ] - [ 0.0000000000000000, 0.0000583800000000, 0.0014243300000000 ] - [ 0.0000366400000000, -0.0000211500000000, 0.0014142100000000 ] - [ 0.0000000000000000, -0.0000864400000000, 0.0014123100000000 ] - [ 0.0000002900000000, -0.0005293700000000, 0.0012581900000000 ] - [ 0.0000505600000000, -0.0000291900000000, 0.0014243300000000 ] - [ -0.0000505600000000, -0.0000291900000000, 0.0014243300000000 ] - [ -0.0000002900000000, -0.0005293700000000, 0.0012581900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0157602300000000 ] - [ -0.0005538600000000, -0.0001871400000000, 0.0017203600000000 ] - [ 0.0000000000000000, -0.0000449900000000, 0.0015517000000000 ] - [ 0.0005538600000000, -0.0001871400000000, 0.0017203600000000 ] - [ 0.0004389900000000, -0.0003860900000000, 0.0017203600000000 ] - [ -0.0004389900000000, -0.0003860900000000, 0.0017203600000000 ] - [ -0.0000731000000000, -0.0000422000000000, 0.0015579100000000 ] - [ 0.0000731000000000, -0.0000422000000000, 0.0015579100000000 ] - [ 0.0000389600000000, 0.0000224900000000, 0.0015517000000000 ] - [ 0.0000000000000000, -0.0000538800000000, 0.0015447400000000 ] - [ -0.0000389600000000, 0.0000224900000000, 0.0015517000000000 ] - [ 0.0000000000000000, 0.0000844100000000, 0.0015579100000000 ] - [ -0.0001148700000000, 0.0005732200000000, 0.0017203600000000 ] - [ -0.0000466600000000, 0.0000269400000000, 0.0015447400000000 ] - [ 0.0000466600000000, 0.0000269400000000, 0.0015447400000000 ] - [ 0.0001148700000000, 0.0005732200000000, 0.0017203600000000 ] - [ -0.0032748900000000, 0.0018907600000000, 0.0043052400000000 ] - [ 0.0000132800000000, 0.0000175500000000, 0.0015567000000000 ] - [ -0.0000132800000000, 0.0000175500000000, 0.0015567000000000 ] - [ 0.0032748900000000, 0.0018907600000000, 0.0043052400000000 ] - [ 0.0000000000000000, -0.0037815200000000, 0.0043052400000000 ] - [ 0.0000955100000000, 0.0000551400000000, 0.0016419600000000 ] - [ 0.0000000000000000, 0.0000010100000000, 0.0015238800000000 ] - [ -0.0000955100000000, 0.0000551400000000, 0.0016419600000000 ] - [ -0.0000218400000000, 0.0000027300000000, 0.0015567000000000 ] - [ 0.0000218400000000, 0.0000027300000000, 0.0015567000000000 ] - [ 0.0000008800000000, -0.0000005100000000, 0.0015238800000000 ] - [ -0.0000008800000000, -0.0000005100000000, 0.0015238800000000 ] - [ -0.0000085600000000, -0.0000202700000000, 0.0015567000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015187800000000 ] - [ 0.0000085600000000, -0.0000202700000000, 0.0015567000000000 ] - [ 0.0000000000000000, -0.0001102800000000, 0.0016419600000000 ] - [ 0.0000434800000000, -0.0000251100000000, 0.0007101400000000 ] - [ -0.0000204700000000, -0.0000072400000000, 0.0013945100000000 ] - [ 0.0000204700000000, -0.0000072400000000, 0.0013945100000000 ] - [ -0.0000434800000000, -0.0000251100000000, 0.0007101400000000 ] - [ 0.0000000000000000, 0.0000502100000000, 0.0007101400000000 ] - [ -0.0000265500000000, -0.0000153300000000, 0.0013460300000000 ] - [ 0.0000000000000000, -0.0000028400000000, 0.0014404500000000 ] - [ 0.0000265500000000, -0.0000153300000000, 0.0013460300000000 ] - [ 0.0000165000000000, -0.0000141100000000, 0.0013945100000000 ] - [ -0.0000165000000000, -0.0000141100000000, 0.0013945100000000 ] - [ -0.0000024600000000, 0.0000014200000000, 0.0014404500000000 ] - [ 0.0000024600000000, 0.0000014200000000, 0.0014404500000000 ] - [ -0.0000039700000000, 0.0000213500000000, 0.0013945100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014442500000000 ] - [ 0.0000039700000000, 0.0000213500000000, 0.0013945100000000 ] - [ 0.0000000000000000, 0.0000306600000000, 0.0013460300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0304065800000000 ] - [ 0.0000375400000000, -0.0000120000000000, -0.0019689600000000 ] - [ 0.0000000000000000, -0.0000056500000000, -0.0015521800000000 ] - [ -0.0000375400000000, -0.0000120000000000, -0.0019689600000000 ] - [ -0.0000083800000000, 0.0000385100000000, -0.0019689600000000 ] - [ 0.0000083800000000, 0.0000385100000000, -0.0019689600000000 ] - [ -0.0000057800000000, -0.0000033400000000, -0.0015532800000000 ] - [ 0.0000057800000000, -0.0000033400000000, -0.0015532800000000 ] - [ 0.0000048900000000, 0.0000028200000000, -0.0015521800000000 ] - [ 0.0000000000000000, -0.0000048400000000, -0.0015543300000000 ] - [ -0.0000048900000000, 0.0000028200000000, -0.0015521800000000 ] - [ 0.0000000000000000, 0.0000066800000000, -0.0015532800000000 ] - [ 0.0000291700000000, -0.0000265100000000, -0.0019689600000000 ] - [ -0.0000041900000000, 0.0000024200000000, -0.0015543300000000 ] - [ 0.0000041900000000, 0.0000024200000000, -0.0015543300000000 ] - [ -0.0000291700000000, -0.0000265100000000, -0.0019689600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008425400000000 ] - [ 0.0000106200000000, -0.0000001800000000, -0.0011285700000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0014132300000000 ] - [ -0.0000106200000000, -0.0000001800000000, -0.0011285700000000 ] - [ -0.0000051600000000, 0.0000092800000000, -0.0011285700000000 ] - [ 0.0000051600000000, 0.0000092800000000, -0.0011285700000000 ] - [ 0.0000021100000000, 0.0000012200000000, -0.0014089100000000 ] - [ -0.0000021100000000, 0.0000012200000000, -0.0014089100000000 ] - [ -0.0000005400000000, -0.0000003100000000, -0.0014132300000000 ] - [ 0.0000000000000000, 0.0000027000000000, -0.0014084800000000 ] - [ 0.0000005400000000, -0.0000003100000000, -0.0014132300000000 ] - [ 0.0000000000000000, -0.0000024400000000, -0.0014089100000000 ] - [ 0.0000054600000000, -0.0000091100000000, -0.0011285700000000 ] - [ 0.0000023400000000, -0.0000013500000000, -0.0014084800000000 ] - [ -0.0000023400000000, -0.0000013500000000, -0.0014084800000000 ] - [ -0.0000054600000000, -0.0000091100000000, -0.0011285700000000 ] - [ -0.0013787100000000, 0.0007960000000000, 0.0001605200000000 ] - [ -0.0001262200000000, -0.0000005900000000, -0.0014914000000000 ] - [ 0.0001262200000000, -0.0000005900000000, -0.0014914000000000 ] - [ 0.0013787100000000, 0.0007960000000000, 0.0001605200000000 ] - [ 0.0000000000000000, -0.0015920000000000, 0.0001605200000000 ] - [ -0.0001918300000000, -0.0001107500000000, -0.0014620300000000 ] - [ 0.0000000000000000, -0.0000143900000000, -0.0014832100000000 ] - [ 0.0001918300000000, -0.0001107500000000, -0.0014620300000000 ] - [ 0.0000636300000000, -0.0001090200000000, -0.0014914000000000 ] - [ -0.0000636300000000, -0.0001090200000000, -0.0014914000000000 ] - [ -0.0000124600000000, 0.0000072000000000, -0.0014832100000000 ] - [ 0.0000124600000000, 0.0000072000000000, -0.0014832100000000 ] - [ -0.0000626000000000, 0.0001096100000000, -0.0014914000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014820700000000 ] - [ 0.0000626000000000, 0.0001096100000000, -0.0014914000000000 ] - [ 0.0000000000000000, 0.0002215000000000, -0.0014620300000000 ] - [ 0.0012098500000000, -0.0006985100000000, 0.0001797900000000 ] - [ 0.0001323000000000, 0.0000000600000000, -0.0014924100000000 ] - [ -0.0001323000000000, 0.0000000600000000, -0.0014924100000000 ] - [ -0.0012098500000000, -0.0006985100000000, 0.0001797900000000 ] - [ 0.0000000000000000, 0.0013970100000000, 0.0001797900000000 ] - [ 0.0002022800000000, 0.0001167800000000, -0.0014638000000000 ] - [ 0.0000000000000000, 0.0000143500000000, -0.0014840300000000 ] - [ -0.0002022800000000, 0.0001167800000000, -0.0014638000000000 ] - [ -0.0000662000000000, 0.0001145400000000, -0.0014924100000000 ] - [ 0.0000662000000000, 0.0001145400000000, -0.0014924100000000 ] - [ 0.0000124200000000, -0.0000071700000000, -0.0014840300000000 ] - [ -0.0000124200000000, -0.0000071700000000, -0.0014840300000000 ] - [ 0.0000661000000000, -0.0001146000000000, -0.0014924100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014830000000000 ] - [ -0.0000661000000000, -0.0001146000000000, -0.0014924100000000 ] - [ 0.0000000000000000, -0.0002335700000000, -0.0014638000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0028557800000000 ] - [ -0.0004590900000000, -0.0002656200000000, 0.0017063800000000 ] - [ 0.0000000000000000, -0.0000423600000000, 0.0015514900000000 ] - [ 0.0004590900000000, -0.0002656200000000, 0.0017063800000000 ] - [ 0.0004595800000000, -0.0002647800000000, 0.0017063800000000 ] - [ -0.0004595800000000, -0.0002647800000000, 0.0017063800000000 ] - [ -0.0000747700000000, -0.0000431700000000, 0.0015527900000000 ] - [ 0.0000747700000000, -0.0000431700000000, 0.0015527900000000 ] - [ 0.0000366900000000, 0.0000211800000000, 0.0015514900000000 ] - [ 0.0000000000000000, -0.0000576300000000, 0.0015411600000000 ] - [ -0.0000366900000000, 0.0000211800000000, 0.0015514900000000 ] - [ 0.0000000000000000, 0.0000863400000000, 0.0015527900000000 ] - [ 0.0000004900000000, 0.0005304000000000, 0.0017063800000000 ] - [ -0.0000499100000000, 0.0000288200000000, 0.0015411600000000 ] - [ 0.0000499100000000, 0.0000288200000000, 0.0015411600000000 ] - [ -0.0000004900000000, 0.0005304000000000, 0.0017063800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0120436200000000 ] - [ 0.0005518200000000, 0.0001863400000000, 0.0012480300000000 ] - [ 0.0000000000000000, 0.0000452300000000, 0.0014148000000000 ] - [ -0.0005518200000000, 0.0001863400000000, 0.0012480300000000 ] - [ -0.0004372900000000, 0.0003847200000000, 0.0012480300000000 ] - [ 0.0004372900000000, 0.0003847200000000, 0.0012480300000000 ] - [ 0.0000734000000000, 0.0000423800000000, 0.0014081600000000 ] - [ -0.0000734000000000, 0.0000423800000000, 0.0014081600000000 ] - [ -0.0000391700000000, -0.0000226100000000, 0.0014148000000000 ] - [ 0.0000000000000000, 0.0000528300000000, 0.0014220300000000 ] - [ 0.0000391700000000, -0.0000226100000000, 0.0014148000000000 ] - [ 0.0000000000000000, -0.0000847500000000, 0.0014081600000000 ] - [ 0.0001145400000000, -0.0005710600000000, 0.0012480300000000 ] - [ 0.0000457500000000, -0.0000264100000000, 0.0014220300000000 ] - [ -0.0000457500000000, -0.0000264100000000, 0.0014220300000000 ] - [ -0.0001145400000000, -0.0005710600000000, 0.0012480300000000 ] - [ 0.0033050800000000, -0.0019081900000000, -0.0013091900000000 ] - [ -0.0000120700000000, -0.0000179400000000, 0.0014073000000000 ] - [ 0.0000120700000000, -0.0000179400000000, 0.0014073000000000 ] - [ -0.0033050800000000, -0.0019081900000000, -0.0013091900000000 ] - [ 0.0000000000000000, 0.0038163800000000, -0.0013091900000000 ] - [ -0.0000935700000000, -0.0000540200000000, 0.0013234500000000 ] - [ 0.0000000000000000, -0.0000009000000000, 0.0014415200000000 ] - [ 0.0000935700000000, -0.0000540200000000, 0.0013234500000000 ] - [ 0.0000215700000000, -0.0000014800000000, 0.0014073000000000 ] - [ -0.0000215700000000, -0.0000014800000000, 0.0014073000000000 ] - [ -0.0000007800000000, 0.0000004500000000, 0.0014415200000000 ] - [ 0.0000007800000000, 0.0000004500000000, 0.0014415200000000 ] - [ 0.0000095100000000, 0.0000194200000000, 0.0014073000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014451900000000 ] - [ -0.0000095100000000, 0.0000194200000000, 0.0014073000000000 ] - [ 0.0000000000000000, 0.0001080400000000, 0.0013234500000000 ] - [ -0.0000431100000000, 0.0000248900000000, 0.0022544200000000 ] - [ 0.0000192600000000, 0.0000076300000000, 0.0015710000000000 ] - [ -0.0000192600000000, 0.0000076300000000, 0.0015710000000000 ] - [ 0.0000431100000000, 0.0000248900000000, 0.0022544200000000 ] - [ 0.0000000000000000, -0.0000497800000000, 0.0022544200000000 ] - [ 0.0000256100000000, 0.0000147900000000, 0.0016200200000000 ] - [ 0.0000000000000000, 0.0000033100000000, 0.0015250800000000 ] - [ -0.0000256100000000, 0.0000147900000000, 0.0016200200000000 ] - [ -0.0000162400000000, 0.0000128700000000, 0.0015710000000000 ] - [ 0.0000162400000000, 0.0000128700000000, 0.0015710000000000 ] - [ 0.0000028700000000, -0.0000016600000000, 0.0015250800000000 ] - [ -0.0000028700000000, -0.0000016600000000, 0.0015250800000000 ] - [ 0.0000030200000000, -0.0000205000000000, 0.0015710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015210600000000 ] - [ -0.0000030200000000, -0.0000205000000000, 0.0015710000000000 ] - [ 0.0000000000000000, -0.0000295700000000, 0.0016200200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0265984000000000 ] - [ -0.0000432400000000, 0.0000122400000000, -0.0009977700000000 ] - [ 0.0000000000000000, 0.0000046200000000, -0.0014131800000000 ] - [ 0.0000432400000000, 0.0000122400000000, -0.0009977700000000 ] - [ 0.0000110200000000, -0.0000435600000000, -0.0009977700000000 ] - [ -0.0000110200000000, -0.0000435600000000, -0.0009977700000000 ] - [ 0.0000050000000000, 0.0000028900000000, -0.0014117100000000 ] - [ -0.0000050000000000, 0.0000028900000000, -0.0014117100000000 ] - [ -0.0000040000000000, -0.0000023100000000, -0.0014131800000000 ] - [ 0.0000000000000000, 0.0000046200000000, -0.0014120400000000 ] - [ 0.0000040000000000, -0.0000023100000000, -0.0014131800000000 ] - [ 0.0000000000000000, -0.0000057700000000, -0.0014117100000000 ] - [ -0.0000322200000000, 0.0000313300000000, -0.0009977700000000 ] - [ 0.0000040000000000, -0.0000023100000000, -0.0014120400000000 ] - [ -0.0000040000000000, -0.0000023100000000, -0.0014120400000000 ] - [ 0.0000322200000000, 0.0000313300000000, -0.0009977700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021217700000000 ] - [ -0.0000087800000000, 0.0000002200000000, -0.0018364800000000 ] - [ 0.0000000000000000, -0.0000013900000000, -0.0015521500000000 ] - [ 0.0000087800000000, 0.0000002200000000, -0.0018364800000000 ] - [ 0.0000042000000000, -0.0000077200000000, -0.0018364800000000 ] - [ -0.0000042000000000, -0.0000077200000000, -0.0018364800000000 ] - [ -0.0000018700000000, -0.0000010800000000, -0.0015562500000000 ] - [ 0.0000018700000000, -0.0000010800000000, -0.0015562500000000 ] - [ 0.0000012000000000, 0.0000006900000000, -0.0015521500000000 ] - [ 0.0000000000000000, -0.0000020200000000, -0.0015575800000000 ] - [ -0.0000012000000000, 0.0000006900000000, -0.0015521500000000 ] - [ 0.0000000000000000, 0.0000021600000000, -0.0015562500000000 ] - [ -0.0000045800000000, 0.0000075000000000, -0.0018364800000000 ] - [ -0.0000017500000000, 0.0000010100000000, -0.0015575800000000 ] - [ 0.0000017500000000, 0.0000010100000000, -0.0015575800000000 ] - [ 0.0000045800000000, 0.0000075000000000, -0.0018364800000000 ] - [ 0.0013993700000000, -0.0008079200000000, -0.0031460000000000 ] - [ 0.0001271400000000, 0.0000011900000000, -0.0014726400000000 ] - [ -0.0001271400000000, 0.0000011900000000, -0.0014726400000000 ] - [ -0.0013993700000000, -0.0008079200000000, -0.0031460000000000 ] - [ 0.0000000000000000, 0.0016158500000000, -0.0031460000000000 ] - [ 0.0001922200000000, 0.0001109800000000, -0.0015020900000000 ] - [ 0.0000000000000000, 0.0000144200000000, -0.0014829000000000 ] - [ -0.0001922200000000, 0.0001109800000000, -0.0015020900000000 ] - [ -0.0000646000000000, 0.0001095100000000, -0.0014726400000000 ] - [ 0.0000646000000000, 0.0001095100000000, -0.0014726400000000 ] - [ 0.0000124900000000, -0.0000072100000000, -0.0014829000000000 ] - [ -0.0000124900000000, -0.0000072100000000, -0.0014829000000000 ] - [ 0.0000625400000000, -0.0001107000000000, -0.0014726400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014814900000000 ] - [ -0.0000625400000000, -0.0001107000000000, -0.0014726400000000 ] - [ 0.0000000000000000, -0.0002219500000000, -0.0015020900000000 ] - [ -0.0011992400000000, 0.0006923800000000, -0.0031276900000000 ] - [ -0.0001321600000000, 0.0000003600000000, -0.0014736800000000 ] - [ 0.0001321600000000, 0.0000003600000000, -0.0014736800000000 ] - [ 0.0011992400000000, 0.0006923800000000, -0.0031276900000000 ] - [ 0.0000000000000000, -0.0013847700000000, -0.0031276900000000 ] - [ -0.0002019400000000, -0.0001165900000000, -0.0015032500000000 ] - [ 0.0000000000000000, -0.0000141100000000, -0.0014819800000000 ] - [ 0.0002019400000000, -0.0001165900000000, -0.0015032500000000 ] - [ 0.0000657700000000, -0.0001146300000000, -0.0014736800000000 ] - [ -0.0000657700000000, -0.0001146300000000, -0.0014736800000000 ] - [ -0.0000122200000000, 0.0000070600000000, -0.0014819800000000 ] - [ 0.0000122200000000, 0.0000070600000000, -0.0014819800000000 ] - [ -0.0000663900000000, 0.0001142700000000, -0.0014736800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014830400000000 ] - [ 0.0000663900000000, 0.0001142700000000, -0.0014736800000000 ] - [ 0.0000000000000000, 0.0002331800000000, -0.0015032500000000 ]