# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2084793d-5c5c-44b1-8e0f-3fc6a4363162/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 KCuO2 / Cmcm (63) / materials id 3982](https://mdr.nims.go.jp/datasets/dfd38fed-ebb2-41c8-ba7e-6abd1416f583) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.242819200000000, -5.767756460000000, 0.000000000000000 ] # a - [ 2.242819200000000, 5.767756460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.411536650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.105697500000000, 0.894302500000000, 0.995235620000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.894302500000000, 0.105697500000000, 0.004764380000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.105697500000000, 0.894302500000000, 0.504764380000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.894302500000000, 0.105697500000000, 0.495235620000000 ] mass: 15.999400 - symbol: K # 5 coordinates: [ 0.695573500000000, 0.304426500000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.304426500000000, 0.695573500000000, 0.250000000000000 ] mass: 39.098300 - symbol: Cu # 7 coordinates: [ 0.002538240000000, 0.997461760000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.997461760000000, 0.002538240000000, 0.750000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.222933707719285, -0.086688819728703, 0.000000000000000 ] # a* - [ 0.222933707719285, 0.086688819728703, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184790395903537 ] # c*unit_cell: lattice: - [ 4.485638400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.535512920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.411536650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.894302500000000, 0.995235620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.605697500000000, 0.004764380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.894302500000000, 0.504764380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.605697500000000, 0.495235620000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.394302500000000, 0.995235620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.105697500000000, 0.004764380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.394302500000000, 0.504764380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.105697500000000, 0.495235620000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.804426500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.695573500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.304426500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.195573500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.997461760000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.502538240000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.497461760000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.002538240000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 14supercell: lattice: - [ 13.456915200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.535512920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.234609949999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.894302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.894302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.894302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.894302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.894302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.894302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.894302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.894302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.894302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.605697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.605697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.605697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.605697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.605697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.605697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.605697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.605697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.605697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.894302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.894302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.894302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.894302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.894302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.894302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.894302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.894302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.894302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.166666666666667, 0.605697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.605697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.833333333333333, 0.605697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.166666666666667, 0.605697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.605697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.833333333333333, 0.605697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 34 coordinates: [ 0.166666666666667, 0.605697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.605697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 36 coordinates: [ 0.833333333333333, 0.605697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.394302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.394302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.394302500000000, 0.331745206666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.394302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.394302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.394302500000000, 0.665078540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.394302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.394302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.394302500000000, 0.998411873333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.105697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.105697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.105697500000000, 0.001588126666667 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.105697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.105697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.105697500000000, 0.334921460000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.105697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.105697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.105697500000000, 0.668254793333333 ] mass: 15.999400 reduced_to: 10 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.394302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.394302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.394302500000000, 0.168254793333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.394302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.394302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.394302500000000, 0.501588126666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.394302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.394302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.394302500000000, 0.834921460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.105697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.105697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.105697500000000, 0.165078540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.105697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.105697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.105697500000000, 0.498411873333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.105697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.105697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.105697500000000, 0.831745206666667 ] mass: 15.999400 reduced_to: 28 - symbol: K # 73 coordinates: [ 0.166666666666667, 0.804426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.804426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.833333333333333, 0.804426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.166666666666667, 0.804426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.500000000000000, 0.804426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.833333333333333, 0.804426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666666666667, 0.804426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.804426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.833333333333333, 0.804426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.000000000000000, 0.695573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 83 coordinates: [ 0.333333333333333, 0.695573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 84 coordinates: [ 0.666666666666667, 0.695573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.695573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 86 coordinates: [ 0.333333333333333, 0.695573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 87 coordinates: [ 0.666666666666667, 0.695573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 88 coordinates: [ 0.000000000000000, 0.695573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 89 coordinates: [ 0.333333333333333, 0.695573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 90 coordinates: [ 0.666666666666667, 0.695573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.304426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 92 coordinates: [ 0.333333333333333, 0.304426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 93 coordinates: [ 0.666666666666667, 0.304426500000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 94 coordinates: [ 0.000000000000000, 0.304426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 95 coordinates: [ 0.333333333333333, 0.304426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 96 coordinates: [ 0.666666666666667, 0.304426500000000, 0.583333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.304426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 98 coordinates: [ 0.333333333333333, 0.304426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 99 coordinates: [ 0.666666666666667, 0.304426500000000, 0.916666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 100 coordinates: [ 0.166666666666667, 0.195573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 101 coordinates: [ 0.500000000000000, 0.195573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 102 coordinates: [ 0.833333333333333, 0.195573500000000, 0.083333333333333 ] mass: 39.098300 reduced_to: 82 - symbol: K # 103 coordinates: [ 0.166666666666667, 0.195573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.195573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 105 coordinates: [ 0.833333333333333, 0.195573500000000, 0.416666666666667 ] mass: 39.098300 reduced_to: 82 - symbol: K # 106 coordinates: [ 0.166666666666667, 0.195573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 107 coordinates: [ 0.500000000000000, 0.195573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 108 coordinates: [ 0.833333333333333, 0.195573500000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 82 - symbol: Cu # 109 coordinates: [ 0.000000000000000, 0.997461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 110 coordinates: [ 0.333333333333333, 0.997461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 111 coordinates: [ 0.666666666666667, 0.997461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 112 coordinates: [ 0.000000000000000, 0.997461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 113 coordinates: [ 0.333333333333333, 0.997461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 114 coordinates: [ 0.666666666666667, 0.997461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.997461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 116 coordinates: [ 0.333333333333333, 0.997461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 117 coordinates: [ 0.666666666666667, 0.997461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 118 coordinates: [ 0.166666666666667, 0.502538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 119 coordinates: [ 0.500000000000000, 0.502538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 120 coordinates: [ 0.833333333333333, 0.502538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 121 coordinates: [ 0.166666666666667, 0.502538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 122 coordinates: [ 0.500000000000000, 0.502538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 123 coordinates: [ 0.833333333333333, 0.502538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 124 coordinates: [ 0.166666666666667, 0.502538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 125 coordinates: [ 0.500000000000000, 0.502538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 126 coordinates: [ 0.833333333333333, 0.502538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 127 coordinates: [ 0.166666666666667, 0.497461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.497461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 129 coordinates: [ 0.833333333333333, 0.497461760000000, 0.083333333333333 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 130 coordinates: [ 0.166666666666667, 0.497461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 131 coordinates: [ 0.500000000000000, 0.497461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 132 coordinates: [ 0.833333333333333, 0.497461760000000, 0.416666666666667 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 133 coordinates: [ 0.166666666666667, 0.497461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 134 coordinates: [ 0.500000000000000, 0.497461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 135 coordinates: [ 0.833333333333333, 0.497461760000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 109 - symbol: Cu # 136 coordinates: [ 0.000000000000000, 0.002538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 137 coordinates: [ 0.333333333333333, 0.002538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 138 coordinates: [ 0.666666666666667, 0.002538240000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 139 coordinates: [ 0.000000000000000, 0.002538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 140 coordinates: [ 0.333333333333333, 0.002538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 141 coordinates: [ 0.666666666666667, 0.002538240000000, 0.583333333333333 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 142 coordinates: [ 0.000000000000000, 0.002538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 143 coordinates: [ 0.333333333333333, 0.002538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118 - symbol: Cu # 144 coordinates: [ 0.666666666666667, 0.002538240000000, 0.916666666666667 ] mass: 63.546000 reduced_to: 118born_effective_charge:- # 1 (O) - [ -0.673476270000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.087774570000000, -0.010698600000000 ] - [ -0.000000000000000, 0.073684450000000, -2.551739630000000 ]- # 2 (O) - [ -0.673476270000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.087774570000000, -0.010698600000000 ] - [ -0.000000000000000, 0.073684450000000, -2.551739630000000 ]- # 3 (O) - [ -0.673476270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.087774570000000, 0.010698600000000 ] - [ 0.000000000000000, -0.073684450000000, -2.551739630000000 ]- # 4 (O) - [ -0.673476270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.087774570000000, 0.010698600000000 ] - [ 0.000000000000000, -0.073684450000000, -2.551739630000000 ]- # 5 (K) - [ 1.180206010000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.444386470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008465740000000 ]- # 6 (K) - [ 1.180206010000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.444386470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.008465740000000 ]- # 7 (Cu) - [ 0.166746530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.731162670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.095013520000000 ]- # 8 (Cu) - [ 0.166746530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.731162670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.095013520000000 ]dielectric_constant: - [ 2.339973460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.064626920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.312859770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0261943900000000, 0.0061418800000000, -0.0013071700000000 ] - [ 0.0011717200000000, 0.0060418300000000, -0.0013606800000000 ] - [ 0.0011849800000000, 0.0051021200000000, -0.0015466200000000 ] - [ 0.0001074700000000, 0.0055774300000000, -0.0014716100000000 ] - [ 0.0000377500000000, 0.0054715200000000, -0.0013268400000000 ] - [ 0.0000615900000000, 0.0056707200000000, -0.0015798300000000 ] - [ 0.0001074000000000, 0.0055748100000000, -0.0014653000000000 ] - [ 0.0000378400000000, 0.0054826000000000, -0.0016347000000000 ] - [ 0.0000614900000000, 0.0056583200000000, -0.0012726500000000 ] - [ -0.0000392100000000, -0.0054851200000000, 0.0013259200000000 ] - [ 0.0001055800000000, -0.0055767400000000, 0.0014669200000000 ] - [ -0.0000617600000000, -0.0056562900000000, 0.0015809100000000 ] - [ 0.0000172300000000, -0.0066717400000000, 0.0016861100000000 ] - [ 0.0001879600000000, -0.0055760400000000, 0.0014663300000000 ] - [ -0.0000064500000000, -0.0044794700000000, 0.0012263700000000 ] - [ -0.0000203900000000, -0.0055206600000000, 0.0015373000000000 ] - [ 0.0000647500000000, -0.0055731700000000, 0.0014657700000000 ] - [ -0.0000434200000000, -0.0056193800000000, 0.0013713900000000 ] - [ -0.0024440600000000, 0.0055861000000000, 0.0014882600000000 ] - [ 0.0005430100000000, 0.0058935000000000, 0.0009953900000000 ] - [ 0.0005635300000000, 0.0052482800000000, 0.0019072000000000 ] - [ -0.0018189500000000, 0.0055868400000000, 0.0014376500000000 ] - [ 0.0002101400000000, 0.0055761200000000, 0.0017998200000000 ] - [ 0.0002328100000000, 0.0055656100000000, 0.0011122000000000 ] - [ -0.0001890200000000, 0.0055748700000000, 0.0014651700000000 ] - [ 0.0000223300000000, 0.0054799100000000, 0.0014364600000000 ] - [ 0.0000458500000000, 0.0056641400000000, 0.0014669000000000 ] - [ -0.0000761000000000, -0.0063439600000000, -0.0019596800000000 ] - [ 0.0001490900000000, -0.0055781900000000, -0.0014667100000000 ] - [ -0.0000987500000000, -0.0048114200000000, -0.0009531600000000 ] - [ -0.0000756700000000, -0.0056387900000000, -0.0012523600000000 ] - [ 0.0001489900000000, -0.0055732400000000, -0.0014665100000000 ] - [ -0.0000990700000000, -0.0055064500000000, -0.0016536800000000 ] - [ -0.0000187700000000, -0.0055022600000000, -0.0014836400000000 ] - [ 0.0000597200000000, -0.0055756600000000, -0.0014656000000000 ] - [ -0.0000416000000000, -0.0056390200000000, -0.0014255600000000 ] - [ -0.0000455400000000, 0.0055384300000000, -0.0014086100000000 ] - [ 0.0001067000000000, 0.0055759300000000, -0.0014645400000000 ] - [ -0.0000681600000000, 0.0056069200000000, -0.0015001700000000 ] - [ -0.0000181100000000, 0.0054866400000000, -0.0013610000000000 ] - [ 0.0000679800000000, 0.0055736400000000, -0.0014653300000000 ] - [ -0.0000405100000000, 0.0056536500000000, -0.0015459300000000 ] - [ -0.0000179000000000, 0.0054236900000000, -0.0016620500000000 ] - [ 0.0000681800000000, 0.0055773700000000, -0.0014669900000000 ] - [ -0.0000408900000000, 0.0057176500000000, -0.0012470300000000 ] - [ -0.0000608100000000, -0.0055727100000000, 0.0014652900000000 ] - [ -0.0000030400000000, -0.0053984400000000, 0.0012588200000000 ] - [ 0.0000209600000000, -0.0057427900000000, 0.0016498800000000 ] - [ -0.0038866600000000, -0.0056216900000000, 0.0014644400000000 ] - [ 0.0002333500000000, -0.0054465900000000, 0.0015305300000000 ] - [ 0.0002543900000000, -0.0056922900000000, 0.0013766200000000 ] - [ -0.0000450200000000, -0.0055757300000000, 0.0014598600000000 ] - [ 0.0000083900000000, -0.0054576800000000, 0.0015990600000000 ] - [ 0.0000319200000000, -0.0056854500000000, 0.0013129500000000 ] - [ -0.0000472900000000, 0.0054440800000000, 0.0012853800000000 ] - [ 0.0000995600000000, 0.0055782600000000, 0.0014645800000000 ] - [ -0.0000696500000000, 0.0057023300000000, 0.0016183700000000 ] - [ -0.0000395700000000, 0.0054432000000000, 0.0017060800000000 ] - [ 0.0000825000000000, 0.0055734600000000, 0.0014659000000000 ] - [ -0.0000619000000000, 0.0057005500000000, 0.0012035300000000 ] - [ -0.0000173400000000, 0.0055063000000000, 0.0014232200000000 ] - [ 0.0000598600000000, 0.0055759900000000, 0.0014646200000000 ] - [ -0.0000403200000000, 0.0056365200000000, 0.0014840300000000 ] - [ -0.0071888700000000, -0.0055500800000000, -0.0014800300000000 ] - [ 0.0000410100000000, -0.0053983900000000, -0.0017547700000000 ] - [ 0.0000650400000000, -0.0057406700000000, -0.0011571100000000 ] - [ -0.0071888200000000, -0.0055488800000000, -0.0014523300000000 ] - [ 0.0000408400000000, -0.0053693500000000, -0.0011589600000000 ] - [ 0.0000652100000000, -0.0057709800000000, -0.0017456500000000 ] - [ 0.0000488900000000, -0.0055769900000000, -0.0014667800000000 ] - [ 0.0000171500000000, -0.0054821500000000, -0.0014772800000000 ] - [ 0.0000405700000000, -0.0056623500000000, -0.0014333300000000 ] - [ 0.0036854000000000, 0.0015062800000000, -0.0012374300000000 ] - [ -0.0005150700000000, 0.0022375900000000, 0.0000003600000000 ] - [ 0.0035267200000000, 0.0028448900000000, 0.0011188000000000 ] - [ 0.0000882000000000, 0.0022554200000000, -0.0003351200000000 ] - [ -0.0002542200000000, 0.0022368000000000, -0.0000006600000000 ] - [ 0.0000910600000000, 0.0021834300000000, 0.0003340900000000 ] - [ 0.0000833400000000, 0.0021994300000000, 0.0000441900000000 ] - [ -0.0001844000000000, 0.0022362700000000, 0.0000003200000000 ] - [ 0.0000894700000000, 0.0022409200000000, -0.0000427800000000 ] - [ 0.0004805600000000, -0.0022383900000000, 0.0000012300000000 ] - [ -0.0002467200000000, -0.0020787600000000, 0.0002133300000000 ] - [ -0.0002541000000000, -0.0023607200000000, -0.0002124400000000 ] - [ 0.0013177300000000, -0.0022332900000000, -0.0000063400000000 ] - [ -0.0004686900000000, -0.0018887200000000, -0.0002222900000000 ] - [ -0.0004756900000000, -0.0025489700000000, 0.0002196100000000 ] - [ 0.0001560800000000, -0.0022380200000000, -0.0000000100000000 ] - [ -0.0000707900000000, -0.0021782100000000, -0.0000136600000000 ] - [ -0.0000807900000000, -0.0022618300000000, 0.0000132900000000 ] - [ 0.0002467300000000, 0.0022384200000000, 0.0000012600000000 ] - [ -0.0001191300000000, 0.0021191500000000, 0.0000241700000000 ] - [ -0.0001289900000000, 0.0023212100000000, -0.0000234200000000 ] - [ 0.0000995100000000, 0.0022398400000000, 0.0000013500000000 ] - [ -0.0000793600000000, 0.0021628800000000, -0.0000332600000000 ] - [ -0.0000886700000000, 0.0022765100000000, 0.0000323700000000 ] - [ 0.0001549700000000, 0.0022359600000000, 0.0000003700000000 ] - [ -0.0000731600000000, 0.0021819100000000, 0.0000146900000000 ] - [ -0.0000830700000000, 0.0022582300000000, -0.0000135900000000 ] - [ 0.0001120200000000, -0.0022384100000000, 0.0000729600000000 ] - [ -0.0002507600000000, -0.0022362900000000, -0.0000000200000000 ] - [ 0.0001155100000000, -0.0022011100000000, -0.0000754400000000 ] - [ 0.0000467100000000, -0.0027120500000000, -0.0002377800000000 ] - [ -0.0003323300000000, -0.0022375300000000, -0.0000005600000000 ] - [ 0.0000496900000000, -0.0017322900000000, 0.0002314200000000 ] - [ 0.0000903800000000, -0.0021948300000000, 0.0000086200000000 ] - [ -0.0001687100000000, -0.0022371700000000, -0.0000002400000000 ] - [ 0.0000965800000000, -0.0022460300000000, -0.0000085000000000 ] - [ -0.0004582600000000, 0.0035008700000000, -0.0000041200000000 ] - [ 0.0023420500000000, 0.0033341800000000, 0.0005092300000000 ] - [ -0.0022487100000000, 0.0035540900000000, -0.0005039600000000 ] - [ 0.0189580700000000, 0.0032496900000000, -0.0002477100000000 ] - [ 0.0021143300000000, 0.0031132500000000, -0.0006054700000000 ] - [ -0.0024719900000000, 0.0037671700000000, 0.0005985900000000 ] - [ 0.0000118500000000, 0.0035025300000000, 0.0000006100000000 ] - [ 0.0022918300000000, 0.0034472400000000, -0.0000858500000000 ] - [ -0.0022985300000000, 0.0034405900000000, 0.0000884600000000 ] - [ -0.0022724200000000, -0.0031560700000000, 0.0001614800000000 ] - [ -0.0000189700000000, -0.0035002200000000, -0.0000004300000000 ] - [ 0.0023179500000000, -0.0037262200000000, -0.0001683700000000 ] - [ -0.0022975900000000, -0.0034359800000000, -0.0002456400000000 ] - [ -0.0000023100000000, -0.0035057200000000, 0.0000019000000000 ] - [ 0.0022922700000000, -0.0034444200000000, 0.0002372600000000 ] - [ -0.0022928200000000, -0.0034553500000000, 0.0001536800000000 ] - [ -0.0000035600000000, -0.0035054900000000, -0.0000001900000000 ] - [ 0.0022971000000000, -0.0034307900000000, -0.0001574600000000 ] - [ -0.0023108500000000, 0.0035036800000000, 0.0003882400000000 ] - [ -0.0000125800000000, 0.0035110100000000, 0.0000027500000000 ] - [ 0.0022792700000000, 0.0033808800000000, -0.0003745200000000 ] - [ -0.0022687100000000, 0.0035565700000000, -0.0003686700000000 ] - [ -0.0000189300000000, 0.0035086300000000, -0.0000045100000000 ] - [ 0.0023218900000000, 0.0033366900000000, 0.0003674300000000 ] - [ -0.0022912700000000, 0.0034381800000000, -0.0000440900000000 ] - [ -0.0000046800000000, 0.0035039100000000, -0.0000002900000000 ] - [ 0.0022985700000000, 0.0034494000000000, 0.0000511200000000 ] - [ 0.0194964500000000, -0.0037635000000000, 0.0002376700000000 ] - [ 0.0021046800000000, -0.0038569800000000, 0.0004189900000000 ] - [ -0.0024819200000000, -0.0030301300000000, -0.0004132900000000 ] - [ -0.0004253100000000, -0.0035087900000000, 0.0000146000000000 ] - [ 0.0023109100000000, -0.0034992500000000, -0.0003911800000000 ] - [ -0.0022799900000000, -0.0033907900000000, 0.0003845400000000 ] - [ 0.0000120500000000, -0.0035097900000000, 0.0000019500000000 ] - [ 0.0022891800000000, -0.0034488200000000, 0.0001543300000000 ] - [ -0.0023008400000000, -0.0034331900000000, -0.0001550400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1760596600000000, 0.0012665000000000 ] - [ -0.0004824500000000, 0.0049781000000000, -0.0015825200000000 ] - [ 0.0004824500000000, 0.0049781000000000, -0.0015825200000000 ] - [ 0.0000000000000000, 0.0044000000000000, -0.0005651100000000 ] - [ 0.0000762000000000, 0.0055801700000000, -0.0015270400000000 ] - [ -0.0000762000000000, 0.0055801700000000, -0.0015270400000000 ] - [ 0.0000000000000000, 0.0043951900000000, -0.0025139600000000 ] - [ 0.0000905500000000, 0.0055787800000000, -0.0013187500000000 ] - [ -0.0000905500000000, 0.0055787800000000, -0.0013187500000000 ] - [ 0.0000996900000000, -0.0058410500000000, 0.0016904000000000 ] - [ 0.0000000000000000, -0.0056112900000000, 0.0015511000000000 ] - [ -0.0000996900000000, -0.0058410500000000, 0.0016904000000000 ] - [ -0.0010775900000000, -0.0035306100000000, 0.0015850400000000 ] - [ 0.0000000000000000, -0.0054748200000000, 0.0014849500000000 ] - [ 0.0010775900000000, -0.0035306100000000, 0.0015850400000000 ] - [ 0.0000611400000000, -0.0058157900000000, 0.0011864000000000 ] - [ 0.0000000000000000, -0.0056267300000000, 0.0013892600000000 ] - [ -0.0000611400000000, -0.0058157900000000, 0.0011864000000000 ] - [ 0.0000000000000000, -0.0041206300000000, 0.0022659800000000 ] - [ -0.0003338300000000, 0.0050814500000000, 0.0018581100000000 ] - [ 0.0003338300000000, 0.0050814500000000, 0.0018581100000000 ] - [ 0.0000000000000000, -0.0044335800000000, 0.0014190500000000 ] - [ -0.0000148600000000, 0.0054174200000000, 0.0012175100000000 ] - [ 0.0000148600000000, 0.0054174200000000, 0.0012175100000000 ] - [ 0.0000000000000000, 0.0048611300000000, 0.0013698600000000 ] - [ 0.0000814300000000, 0.0055996100000000, 0.0014451300000000 ] - [ -0.0000814300000000, 0.0055996100000000, 0.0014451300000000 ] - [ -0.0000538700000000, -0.0050577800000000, -0.0006938600000000 ] - [ 0.0000000000000000, -0.0055332500000000, -0.0013710500000000 ] - [ 0.0000538700000000, -0.0050577800000000, -0.0006938600000000 ] - [ -0.0007491500000000, -0.0050576700000000, -0.0023311300000000 ] - [ 0.0000000000000000, -0.0055337300000000, -0.0015778200000000 ] - [ 0.0007491500000000, -0.0050576700000000, -0.0023311300000000 ] - [ 0.0000801000000000, -0.0058020900000000, -0.0015044800000000 ] - [ 0.0000000000000000, -0.0056469400000000, -0.0014759600000000 ] - [ -0.0000801000000000, -0.0058020900000000, -0.0015044800000000 ] - [ 0.0000460800000000, 0.0058387100000000, -0.0013688700000000 ] - [ 0.0000000000000000, 0.0056092100000000, -0.0014550900000000 ] - [ -0.0000460800000000, 0.0058387100000000, -0.0013688700000000 ] - [ 0.0001611800000000, 0.0059581900000000, -0.0018003300000000 ] - [ 0.0000000000000000, 0.0056434700000000, -0.0015483200000000 ] - [ -0.0001611800000000, 0.0059581900000000, -0.0018003300000000 ] - [ 0.0000955300000000, 0.0059619400000000, -0.0012042300000000 ] - [ 0.0000000000000000, 0.0056465700000000, -0.0013937300000000 ] - [ -0.0000955300000000, 0.0059619400000000, -0.0012042300000000 ] - [ 0.0000000000000000, -0.0058183200000000, 0.0007219000000000 ] - [ 0.0001603400000000, -0.0056959300000000, 0.0015710100000000 ] - [ -0.0001603400000000, -0.0056959300000000, 0.0015710100000000 ] - [ 0.0000000000000000, 0.0177104600000000, 0.0035523400000000 ] - [ 0.0001097800000000, -0.0055927800000000, 0.0013818900000000 ] - [ -0.0001097800000000, -0.0055927800000000, 0.0013818900000000 ] - [ 0.0000000000000000, -0.0057126800000000, 0.0018697400000000 ] - [ 0.0001044000000000, -0.0056040200000000, 0.0013483600000000 ] - [ -0.0001044000000000, -0.0056040200000000, 0.0013483600000000 ] - [ 0.0001410300000000, 0.0061287800000000, 0.0020198000000000 ] - [ 0.0000000000000000, 0.0056290500000000, 0.0015546800000000 ] - [ -0.0001410300000000, 0.0061287800000000, 0.0020198000000000 ] - [ 0.0001395500000000, 0.0060701600000000, 0.0009188700000000 ] - [ 0.0000000000000000, 0.0056209300000000, 0.0013791600000000 ] - [ -0.0001395500000000, 0.0060701600000000, 0.0009188700000000 ] - [ 0.0000772300000000, 0.0057853400000000, 0.0014426800000000 ] - [ 0.0000000000000000, 0.0056513800000000, 0.0014622300000000 ] - [ -0.0000772300000000, 0.0057853400000000, 0.0014426800000000 ] - [ 0.0000000000000000, -0.0087665300000000, -0.0067134800000000 ] - [ 0.0001908200000000, -0.0056466600000000, -0.0012477900000000 ] - [ -0.0001908200000000, -0.0056466600000000, -0.0012477900000000 ] - [ 0.0000000000000000, -0.0087453200000000, 0.0041216700000000 ] - [ 0.0001584900000000, -0.0056496000000000, -0.0016340000000000 ] - [ -0.0001584900000000, -0.0056496000000000, -0.0016340000000000 ] - [ 0.0000000000000000, -0.0048914100000000, -0.0015234700000000 ] - [ 0.0000795100000000, -0.0055968000000000, -0.0014321500000000 ] - [ -0.0000795100000000, -0.0055968000000000, -0.0014321500000000 ] - [ -0.0003997500000000, 0.0039414300000000, -0.0005304400000000 ] - [ 0.0000000000000000, 0.0023059100000000, -0.0000453900000000 ] - [ 0.0003997500000000, 0.0039414300000000, -0.0005304400000000 ] - [ -0.0003675200000000, 0.0027717700000000, 0.0004769900000000 ] - [ 0.0000000000000000, 0.0023261900000000, 0.0000772800000000 ] - [ 0.0003675200000000, 0.0027717700000000, 0.0004769900000000 ] - [ -0.0004059100000000, 0.0025218100000000, -0.0000084600000000 ] - [ 0.0000000000000000, 0.0023156000000000, -0.0000329500000000 ] - [ 0.0004059100000000, 0.0025218100000000, -0.0000084600000000 ] - [ 0.0000000000000000, -0.0016498800000000, -0.0006825400000000 ] - [ 0.0000909000000000, -0.0021793000000000, -0.0002335900000000 ] - [ -0.0000909000000000, -0.0021793000000000, -0.0002335900000000 ] - [ 0.0000000000000000, 0.0041619400000000, -0.0027450100000000 ] - [ 0.0004455800000000, -0.0022232800000000, 0.0002112600000000 ] - [ -0.0004455800000000, -0.0022232800000000, 0.0002112600000000 ] - [ 0.0000000000000000, -0.0017503600000000, 0.0000545900000000 ] - [ -0.0000436100000000, -0.0021244500000000, 0.0000381800000000 ] - [ 0.0000436100000000, -0.0021244500000000, 0.0000381800000000 ] - [ 0.0000000000000000, 0.0014093100000000, -0.0005354500000000 ] - [ -0.0000061600000000, 0.0020416500000000, -0.0000512100000000 ] - [ 0.0000061600000000, 0.0020416500000000, -0.0000512100000000 ] - [ 0.0000000000000000, 0.0012085800000000, -0.0001227300000000 ] - [ -0.0000304300000000, 0.0020682300000000, 0.0000527500000000 ] - [ 0.0000304300000000, 0.0020682300000000, 0.0000527500000000 ] - [ 0.0000000000000000, 0.0017623500000000, 0.0000595900000000 ] - [ -0.0000596700000000, 0.0021247700000000, -0.0000055800000000 ] - [ 0.0000596700000000, 0.0021247700000000, -0.0000055800000000 ] - [ -0.0008461900000000, -0.0027172600000000, 0.0001716400000000 ] - [ 0.0000000000000000, -0.0022937700000000, -0.0000427100000000 ] - [ 0.0008461900000000, -0.0027172600000000, 0.0001716400000000 ] - [ -0.0004942700000000, -0.0027845400000000, 0.0002984600000000 ] - [ 0.0000000000000000, -0.0022880600000000, 0.0000275900000000 ] - [ 0.0004942700000000, -0.0027845400000000, 0.0002984600000000 ] - [ -0.0003653800000000, -0.0025131500000000, -0.0000321800000000 ] - [ 0.0000000000000000, -0.0023147200000000, 0.0000170000000000 ] - [ 0.0003653800000000, -0.0025131500000000, -0.0000321800000000 ] - [ 0.0000000000000000, 0.0060591700000000, 0.0022098900000000 ] - [ 0.0021569600000000, 0.0035877200000000, -0.0003592600000000 ] - [ -0.0021569600000000, 0.0035877200000000, -0.0003592600000000 ] - [ 0.0000000000000000, 0.0886084800000000, 0.0505359600000000 ] - [ 0.0022724600000000, 0.0037074600000000, 0.0003303100000000 ] - [ -0.0022724600000000, 0.0037074600000000, 0.0003303100000000 ] - [ 0.0000000000000000, 0.0036458500000000, -0.0004439000000000 ] - [ 0.0022634900000000, 0.0034426300000000, 0.0000630200000000 ] - [ -0.0022634900000000, 0.0034426300000000, 0.0000630200000000 ] - [ -0.0023188200000000, -0.0040791400000000, -0.0008543900000000 ] - [ 0.0000000000000000, -0.0035653800000000, -0.0001029800000000 ] - [ 0.0023188200000000, -0.0040791400000000, -0.0008543900000000 ] - [ -0.0023622900000000, -0.0036507900000000, 0.0008695800000000 ] - [ 0.0000000000000000, -0.0035273800000000, 0.0001634800000000 ] - [ 0.0023622900000000, -0.0036507900000000, 0.0008695800000000 ] - [ -0.0022810800000000, -0.0034146400000000, -0.0001635100000000 ] - [ 0.0000000000000000, -0.0035098100000000, -0.0000631300000000 ] - [ 0.0022810800000000, -0.0034146400000000, -0.0001635100000000 ] - [ -0.0023098400000000, 0.0033044000000000, -0.0007173100000000 ] - [ 0.0000000000000000, 0.0034751100000000, -0.0001544700000000 ] - [ 0.0023098400000000, 0.0033044000000000, -0.0007173100000000 ] - [ -0.0022130300000000, 0.0027230200000000, 0.0005904500000000 ] - [ 0.0000000000000000, 0.0034413500000000, 0.0000789500000000 ] - [ 0.0022130300000000, 0.0027230200000000, 0.0005904500000000 ] - [ -0.0022797100000000, 0.0034334100000000, 0.0002601300000000 ] - [ 0.0000000000000000, 0.0035009800000000, 0.0000776100000000 ] - [ 0.0022797100000000, 0.0034334100000000, 0.0002601300000000 ] - [ 0.0000000000000000, 0.0820807300000000, -0.0532753200000000 ] - [ 0.0022974200000000, -0.0030868900000000, -0.0001770500000000 ] - [ -0.0022974200000000, -0.0030868900000000, -0.0001770500000000 ] - [ 0.0000000000000000, -0.0014444300000000, -0.0018854900000000 ] - [ 0.0022170500000000, -0.0033908900000000, 0.0002328300000000 ] - [ -0.0022170500000000, -0.0033908900000000, 0.0002328300000000 ] - [ 0.0000000000000000, -0.0034530900000000, 0.0007851100000000 ] - [ 0.0022668900000000, -0.0034404400000000, -0.0000953500000000 ] - [ -0.0022668900000000, -0.0034404400000000, -0.0000953500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1824761900000000, -0.0043305400000000 ] - [ 0.0004551100000000, 0.0061720800000000, -0.0013223400000000 ] - [ -0.0004551100000000, 0.0061720800000000, -0.0013223400000000 ] - [ 0.0000000000000000, 0.0067542700000000, -0.0023720900000000 ] - [ -0.0000975400000000, 0.0055713100000000, -0.0013806800000000 ] - [ 0.0000975400000000, 0.0055713100000000, -0.0013806800000000 ] - [ 0.0000000000000000, 0.0067514600000000, -0.0004127800000000 ] - [ -0.0001120300000000, 0.0055715000000000, -0.0015850500000000 ] - [ 0.0001120300000000, 0.0055715000000000, -0.0015850500000000 ] - [ -0.0000746100000000, -0.0053092300000000, 0.0012168000000000 ] - [ 0.0000000000000000, -0.0055472800000000, 0.0013806300000000 ] - [ 0.0000746100000000, -0.0053092300000000, 0.0012168000000000 ] - [ 0.0011113700000000, -0.0076296200000000, 0.0013188600000000 ] - [ 0.0000000000000000, -0.0056821800000000, 0.0014485800000000 ] - [ -0.0011113700000000, -0.0076296200000000, 0.0013188600000000 ] - [ -0.0000364400000000, -0.0053298800000000, 0.0017225100000000 ] - [ 0.0000000000000000, -0.0055290600000000, 0.0015380900000000 ] - [ 0.0000364400000000, -0.0053298800000000, 0.0017225100000000 ] - [ 0.0000000000000000, 0.0151144400000000, 0.0006875300000000 ] - [ 0.0003123500000000, 0.0060683800000000, 0.0010501100000000 ] - [ -0.0003123500000000, 0.0060683800000000, 0.0010501100000000 ] - [ 0.0000000000000000, 0.0154311100000000, 0.0015170400000000 ] - [ -0.0000074200000000, 0.0057329600000000, 0.0016836500000000 ] - [ 0.0000074200000000, 0.0057329600000000, 0.0016836500000000 ] - [ 0.0000000000000000, 0.0062807600000000, 0.0015509600000000 ] - [ -0.0001029600000000, 0.0055536900000000, 0.0014601700000000 ] - [ 0.0001029600000000, 0.0055536900000000, 0.0014601700000000 ] - [ 0.0000811200000000, -0.0060930200000000, -0.0022108800000000 ] - [ 0.0000000000000000, -0.0056231200000000, -0.0015547700000000 ] - [ -0.0000811200000000, -0.0060930200000000, -0.0022108800000000 ] - [ 0.0007825000000000, -0.0060953900000000, -0.0005737900000000 ] - [ 0.0000000000000000, -0.0056246100000000, -0.0013513400000000 ] - [ -0.0007825000000000, -0.0060953900000000, -0.0005737900000000 ] - [ -0.0000560100000000, -0.0053434200000000, -0.0014030100000000 ] - [ 0.0000000000000000, -0.0055130200000000, -0.0014593200000000 ] - [ 0.0000560100000000, -0.0053434200000000, -0.0014030100000000 ] - [ -0.0000256700000000, 0.0053035200000000, -0.0015379400000000 ] - [ 0.0000000000000000, 0.0055486900000000, -0.0014707400000000 ] - [ 0.0000256700000000, 0.0053035200000000, -0.0015379400000000 ] - [ -0.0001376600000000, 0.0051866600000000, -0.0011043000000000 ] - [ 0.0000000000000000, 0.0055130300000000, -0.0013835200000000 ] - [ 0.0001376600000000, 0.0051866600000000, -0.0011043000000000 ] - [ -0.0000717500000000, 0.0051878100000000, -0.0017019000000000 ] - [ 0.0000000000000000, 0.0055127600000000, -0.0015343900000000 ] - [ 0.0000717500000000, 0.0051878100000000, -0.0017019000000000 ] - [ 0.0000000000000000, -0.0053302100000000, 0.0021991700000000 ] - [ -0.0001821600000000, -0.0054528600000000, 0.0013374700000000 ] - [ 0.0001821600000000, -0.0054528600000000, 0.0013374700000000 ] - [ 0.0000000000000000, -0.0283629000000000, -0.0005909000000000 ] - [ -0.0001382500000000, -0.0055518200000000, 0.0015259700000000 ] - [ 0.0001382500000000, -0.0055518200000000, 0.0015259700000000 ] - [ 0.0000000000000000, -0.0054459200000000, 0.0010634700000000 ] - [ -0.0001262200000000, -0.0055471000000000, 0.0015581800000000 ] - [ 0.0001262200000000, -0.0055471000000000, 0.0015581800000000 ] - [ -0.0001201500000000, 0.0050157500000000, 0.0008886100000000 ] - [ 0.0000000000000000, 0.0055300500000000, 0.0013792300000000 ] - [ 0.0001201500000000, 0.0050157500000000, 0.0008886100000000 ] - [ -0.0001161200000000, 0.0050709600000000, 0.0019855600000000 ] - [ 0.0000000000000000, 0.0055380300000000, 0.0015471100000000 ] - [ 0.0001161200000000, 0.0050709600000000, 0.0019855600000000 ] - [ -0.0000532100000000, 0.0053613300000000, 0.0014617400000000 ] - [ 0.0000000000000000, 0.0055068200000000, 0.0014617300000000 ] - [ 0.0000532100000000, 0.0053613300000000, 0.0014617400000000 ] - [ 0.0000000000000000, -0.0024624200000000, 0.0036566000000000 ] - [ -0.0002139200000000, -0.0054999900000000, -0.0016537200000000 ] - [ 0.0002139200000000, -0.0054999900000000, -0.0016537200000000 ] - [ 0.0000000000000000, -0.0024469400000000, -0.0068954800000000 ] - [ -0.0001831400000000, -0.0054983400000000, -0.0012787700000000 ] - [ 0.0001831400000000, -0.0054983400000000, -0.0012787700000000 ] - [ 0.0000000000000000, -0.0062635800000000, -0.0014133500000000 ] - [ -0.0001011700000000, -0.0055544000000000, -0.0014744300000000 ] - [ 0.0001011700000000, -0.0055544000000000, -0.0014744300000000 ] - [ 0.0004283100000000, 0.0004743000000000, 0.0004962900000000 ] - [ 0.0000000000000000, 0.0021647900000000, 0.0000447300000000 ] - [ -0.0004283100000000, 0.0004743000000000, 0.0004962900000000 ] - [ 0.0003523300000000, 0.0016650700000000, -0.0004785000000000 ] - [ 0.0000000000000000, 0.0021456600000000, -0.0000769900000000 ] - [ -0.0003523300000000, 0.0016650700000000, -0.0004785000000000 ] - [ 0.0003926800000000, 0.0019201200000000, 0.0000084000000000 ] - [ 0.0000000000000000, 0.0021576700000000, 0.0000332900000000 ] - [ -0.0003926800000000, 0.0019201200000000, 0.0000084000000000 ] - [ 0.0000000000000000, -0.0028199300000000, 0.0006872700000000 ] - [ -0.0000836400000000, -0.0022611100000000, 0.0002334800000000 ] - [ 0.0000836400000000, -0.0022611100000000, 0.0002334800000000 ] - [ 0.0000000000000000, -0.0090010800000000, 0.0030143500000000 ] - [ -0.0004390400000000, -0.0022195100000000, -0.0002105900000000 ] - [ 0.0004390400000000, -0.0022195100000000, -0.0002105900000000 ] - [ 0.0000000000000000, -0.0027203400000000, -0.0000544300000000 ] - [ 0.0000503900000000, -0.0023167100000000, -0.0000381600000000 ] - [ -0.0000503900000000, -0.0023167100000000, -0.0000381600000000 ] - [ 0.0000000000000000, 0.0030874500000000, 0.0005193500000000 ] - [ 0.0000153900000000, 0.0024016700000000, 0.0000495900000000 ] - [ -0.0000153900000000, 0.0024016700000000, 0.0000495900000000 ] - [ 0.0000000000000000, 0.0032667900000000, 0.0001276600000000 ] - [ 0.0000385000000000, 0.0023744400000000, -0.0000513900000000 ] - [ -0.0000385000000000, 0.0023744400000000, -0.0000513900000000 ] - [ 0.0000000000000000, 0.0027087400000000, -0.0000600200000000 ] - [ 0.0000665100000000, 0.0023162800000000, 0.0000054600000000 ] - [ -0.0000665100000000, 0.0023162800000000, 0.0000054600000000 ] - [ 0.0008364000000000, -0.0017225400000000, -0.0001765000000000 ] - [ 0.0000000000000000, -0.0021781600000000, 0.0000416300000000 ] - [ -0.0008364000000000, -0.0017225400000000, -0.0001765000000000 ] - [ 0.0005041300000000, -0.0016419200000000, -0.0002847900000000 ] - [ 0.0000000000000000, -0.0021829600000000, -0.0000273900000000 ] - [ -0.0005041300000000, -0.0016419200000000, -0.0002847900000000 ] - [ 0.0003539700000000, -0.0019269900000000, 0.0000333700000000 ] - [ 0.0000000000000000, -0.0021562900000000, -0.0000163300000000 ] - [ -0.0003539700000000, -0.0019269900000000, 0.0000333700000000 ] - [ 0.0000000000000000, 0.0009478000000000, -0.0022073700000000 ] - [ 0.0024326000000000, 0.0032958500000000, 0.0003486700000000 ] - [ -0.0024326000000000, 0.0032958500000000, 0.0003486700000000 ] - [ 0.0000000000000000, -0.0792518100000000, -0.0481264400000000 ] - [ 0.0023200800000000, 0.0031761200000000, -0.0003238700000000 ] - [ -0.0023200800000000, 0.0031761200000000, -0.0003238700000000 ] - [ 0.0000000000000000, 0.0033685500000000, 0.0004381300000000 ] - [ 0.0023260600000000, 0.0034406300000000, -0.0000632500000000 ] - [ -0.0023260600000000, 0.0034406300000000, -0.0000632500000000 ] - [ -0.0022711400000000, -0.0027998400000000, 0.0008610900000000 ] - [ 0.0000000000000000, -0.0034451300000000, 0.0000979500000000 ] - [ 0.0022711400000000, -0.0027998400000000, 0.0008610900000000 ] - [ -0.0022271100000000, -0.0032314600000000, -0.0008678800000000 ] - [ 0.0000000000000000, -0.0034839700000000, -0.0001632200000000 ] - [ 0.0022271100000000, -0.0032314600000000, -0.0008678800000000 ] - [ -0.0023086000000000, -0.0034704900000000, 0.0001683400000000 ] - [ 0.0000000000000000, -0.0035018200000000, 0.0000661800000000 ] - [ 0.0023086000000000, -0.0034704900000000, 0.0001683400000000 ] - [ -0.0022800000000000, 0.0035823100000000, 0.0007133400000000 ] - [ 0.0000000000000000, 0.0035385500000000, 0.0001488900000000 ] - [ 0.0022800000000000, 0.0035823100000000, 0.0007133400000000 ] - [ -0.0023789400000000, 0.0041722900000000, -0.0005962900000000 ] - [ 0.0000000000000000, 0.0035710800000000, -0.0000809600000000 ] - [ 0.0023789400000000, 0.0041722900000000, -0.0005962900000000 ] - [ -0.0023100200000000, 0.0034528300000000, -0.0002636600000000 ] - [ 0.0000000000000000, 0.0035097100000000, -0.0000690100000000 ] - [ 0.0023100200000000, 0.0034528300000000, -0.0002636600000000 ] - [ 0.0000000000000000, -0.0863736000000000, 0.0506954400000000 ] - [ 0.0022943900000000, -0.0038011400000000, 0.0001738500000000 ] - [ -0.0022943900000000, -0.0038011400000000, 0.0001738500000000 ] - [ 0.0000000000000000, -0.0055697300000000, 0.0018984900000000 ] - [ 0.0023721200000000, -0.0034996400000000, -0.0002258500000000 ] - [ -0.0023721200000000, -0.0034996400000000, -0.0002258500000000 ] - [ 0.0000000000000000, -0.0035574200000000, -0.0007706300000000 ] - [ 0.0023227300000000, -0.0034469100000000, 0.0000952800000000 ] - [ -0.0023227300000000, -0.0034469100000000, 0.0000952800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0052862300000000, -0.1866287700000000 ] - [ -0.0001081900000000, 0.0054410100000000, -0.0021643000000000 ] - [ 0.0001081900000000, 0.0054410100000000, -0.0021643000000000 ] - [ 0.0000000000000000, 0.0045201200000000, 0.0017989700000000 ] - [ 0.0001702800000000, 0.0057049900000000, -0.0012097400000000 ] - [ -0.0001702800000000, 0.0057049900000000, -0.0012097400000000 ] - [ 0.0000000000000000, 0.0064737300000000, 0.0017879300000000 ] - [ -0.0001379100000000, 0.0055001500000000, -0.0012090900000000 ] - [ 0.0001379100000000, 0.0055001500000000, -0.0012090900000000 ] - [ -0.0001159300000000, -0.0053384400000000, 0.0017228200000000 ] - [ 0.0000000000000000, -0.0054915400000000, 0.0015432400000000 ] - [ 0.0001159300000000, -0.0053384400000000, 0.0017228200000000 ] - [ 0.0002365000000000, -0.0054301200000000, 0.0003278500000000 ] - [ 0.0000000000000000, -0.0055591800000000, 0.0012952300000000 ] - [ -0.0002365000000000, -0.0054301200000000, 0.0003278500000000 ] - [ 0.0000954300000000, -0.0058430500000000, 0.0018240300000000 ] - [ 0.0000000000000000, -0.0056514900000000, 0.0015447600000000 ] - [ -0.0000954300000000, -0.0058430500000000, 0.0018240300000000 ] - [ 0.0000000000000000, 0.0048061400000000, 0.0122872100000000 ] - [ -0.0004675700000000, 0.0051676300000000, 0.0014586100000000 ] - [ 0.0004675700000000, 0.0051676300000000, 0.0014586100000000 ] - [ 0.0000000000000000, 0.0056380500000000, 0.0119034900000000 ] - [ 0.0003315300000000, 0.0058049100000000, 0.0013171900000000 ] - [ -0.0003315300000000, 0.0058049100000000, 0.0013171900000000 ] - [ 0.0000000000000000, 0.0056626100000000, 0.0037787200000000 ] - [ -0.0000271900000000, 0.0055811200000000, 0.0018230200000000 ] - [ 0.0000271900000000, 0.0055811200000000, 0.0018230200000000 ] - [ -0.0001895100000000, -0.0046929700000000, -0.0014462400000000 ] - [ 0.0000000000000000, -0.0054629400000000, -0.0015290800000000 ] - [ 0.0001895100000000, -0.0046929700000000, -0.0014462400000000 ] - [ 0.0005126800000000, -0.0063295000000000, -0.0014499200000000 ] - [ 0.0000000000000000, -0.0056678000000000, -0.0015297600000000 ] - [ -0.0005126800000000, -0.0063295000000000, -0.0014499200000000 ] - [ 0.0000407700000000, -0.0055258400000000, -0.0009581900000000 ] - [ 0.0000000000000000, -0.0055719200000000, -0.0013236200000000 ] - [ -0.0000407700000000, -0.0055258400000000, -0.0009581900000000 ] - [ -0.0000318000000000, 0.0056609900000000, -0.0021385200000000 ] - [ 0.0000000000000000, 0.0055840100000000, -0.0016186800000000 ] - [ 0.0000318000000000, 0.0056609900000000, -0.0021385200000000 ] - [ 0.0002191400000000, 0.0058240300000000, -0.0010629300000000 ] - [ 0.0000000000000000, 0.0056476100000000, -0.0013864700000000 ] - [ -0.0002191400000000, 0.0058240300000000, -0.0010629300000000 ] - [ -0.0000800100000000, 0.0052281300000000, -0.0010618500000000 ] - [ 0.0000000000000000, 0.0054945900000000, -0.0013854400000000 ] - [ 0.0000800100000000, 0.0052281300000000, -0.0010618500000000 ] - [ 0.0000000000000000, -0.0063079000000000, 0.0054183800000000 ] - [ -0.0002069500000000, -0.0054570200000000, 0.0017605400000000 ] - [ 0.0002069500000000, -0.0054570200000000, 0.0017605400000000 ] - [ 0.0000000000000000, -0.0035223100000000, -0.0125521200000000 ] - [ 0.0000661400000000, -0.0056465100000000, 0.0009307500000000 ] - [ -0.0000661400000000, -0.0056465100000000, 0.0009307500000000 ] - [ 0.0000000000000000, -0.0051722900000000, 0.0051784400000000 ] - [ 0.0001334100000000, -0.0056782200000000, 0.0016863800000000 ] - [ -0.0001334100000000, -0.0056782200000000, 0.0016863800000000 ] - [ -0.0001529500000000, 0.0050130600000000, 0.0010990400000000 ] - [ 0.0000000000000000, 0.0054919400000000, 0.0013867600000000 ] - [ 0.0001529500000000, 0.0050130600000000, 0.0010990400000000 ] - [ 0.0002645400000000, 0.0061102000000000, 0.0012158000000000 ] - [ 0.0000000000000000, 0.0056611400000000, 0.0013951200000000 ] - [ -0.0002645400000000, 0.0061102000000000, 0.0012158000000000 ] - [ -0.0000190800000000, 0.0055843500000000, 0.0019458700000000 ] - [ 0.0000000000000000, 0.0055744800000000, 0.0016067500000000 ] - [ 0.0000190800000000, 0.0055843500000000, 0.0019458700000000 ] - [ 0.0000000000000000, -0.0109939600000000, -0.0009621400000000 ] - [ -0.0003037800000000, -0.0053979300000000, -0.0016459600000000 ] - [ 0.0003037800000000, -0.0053979300000000, -0.0016459600000000 ] - [ 0.0000000000000000, -0.0002997000000000, -0.0008906600000000 ] - [ 0.0002882700000000, -0.0057767000000000, -0.0016486400000000 ] - [ -0.0002882700000000, -0.0057767000000000, -0.0016486400000000 ] - [ 0.0000000000000000, -0.0055213100000000, 0.0008554900000000 ] - [ 0.0000116000000000, -0.0055940900000000, -0.0010820100000000 ] - [ -0.0000116000000000, -0.0055940900000000, -0.0010820100000000 ] - [ -0.0013683800000000, 0.0028534000000000, 0.0027127600000000 ] - [ 0.0000000000000000, 0.0021790000000000, 0.0001261200000000 ] - [ 0.0013683800000000, 0.0028534000000000, 0.0027127600000000 ] - [ -0.0008847000000000, 0.0027317000000000, -0.0005492600000000 ] - [ 0.0000000000000000, 0.0022984300000000, -0.0000165600000000 ] - [ 0.0008847000000000, 0.0027317000000000, -0.0005492600000000 ] - [ 0.0002488100000000, 0.0020391200000000, -0.0004085200000000 ] - [ 0.0000000000000000, 0.0021929200000000, -0.0001053800000000 ] - [ -0.0002488100000000, 0.0020391200000000, -0.0004085200000000 ] - [ 0.0000000000000000, -0.0031174600000000, -0.0005576900000000 ] - [ 0.0001938000000000, -0.0023440100000000, -0.0001186600000000 ] - [ -0.0001938000000000, -0.0023440100000000, -0.0001186600000000 ] - [ 0.0000000000000000, -0.0073760700000000, 0.0045082200000000 ] - [ -0.0001931400000000, -0.0021663500000000, 0.0002361600000000 ] - [ 0.0001931400000000, -0.0021663500000000, 0.0002361600000000 ] - [ 0.0000000000000000, -0.0020148500000000, -0.0004264600000000 ] - [ -0.0000699800000000, -0.0022083400000000, -0.0001482900000000 ] - [ 0.0000699800000000, -0.0022083400000000, -0.0001482900000000 ] - [ 0.0000000000000000, 0.0031075400000000, 0.0010971100000000 ] - [ 0.0000692300000000, 0.0022876500000000, 0.0001878600000000 ] - [ -0.0000692300000000, 0.0022876500000000, 0.0001878600000000 ] - [ 0.0000000000000000, 0.0009516800000000, -0.0004414200000000 ] - [ -0.0001853300000000, 0.0021619600000000, -0.0000332500000000 ] - [ 0.0001853300000000, 0.0021619600000000, -0.0000332500000000 ] - [ 0.0000000000000000, 0.0025485400000000, -0.0004948500000000 ] - [ 0.0000685300000000, 0.0022701800000000, -0.0001575800000000 ] - [ -0.0000685300000000, 0.0022701800000000, -0.0001575800000000 ] - [ 0.0011727500000000, -0.0015812300000000, -0.0003541600000000 ] - [ 0.0000000000000000, -0.0021414200000000, -0.0000087600000000 ] - [ -0.0011727500000000, -0.0015812300000000, -0.0003541600000000 ] - [ -0.0008950500000000, -0.0029127600000000, 0.0008628900000000 ] - [ 0.0000000000000000, -0.0022674300000000, 0.0001109600000000 ] - [ 0.0008950500000000, -0.0029127600000000, 0.0008628900000000 ] - [ -0.0002984800000000, -0.0023539400000000, -0.0004776400000000 ] - [ 0.0000000000000000, -0.0022564800000000, -0.0001022400000000 ] - [ 0.0002984800000000, -0.0023539400000000, -0.0004776400000000 ] - [ 0.0000000000000000, 0.0035912900000000, -0.0058680400000000 ] - [ 0.0023637800000000, 0.0034599300000000, -0.0001983800000000 ] - [ -0.0023637800000000, 0.0034599300000000, -0.0001983800000000 ] - [ 0.0000000000000000, 0.0615745400000000, 0.0883861900000000 ] - [ 0.0021069700000000, 0.0034356000000000, 0.0007189200000000 ] - [ -0.0021069700000000, 0.0034356000000000, 0.0007189200000000 ] - [ 0.0000000000000000, 0.0038338800000000, -0.0043150800000000 ] - [ 0.0022724400000000, 0.0034469900000000, -0.0005508600000000 ] - [ -0.0022724400000000, 0.0034469900000000, -0.0005508600000000 ] - [ -0.0022269400000000, -0.0036093100000000, 0.0009404800000000 ] - [ 0.0000000000000000, -0.0035228900000000, 0.0002118800000000 ] - [ 0.0022269400000000, -0.0036093100000000, 0.0009404800000000 ] - [ -0.0022636100000000, -0.0033924700000000, -0.0002564200000000 ] - [ 0.0000000000000000, -0.0035047200000000, -0.0000146500000000 ] - [ 0.0022636100000000, -0.0033924700000000, -0.0002564200000000 ] - [ -0.0022993500000000, -0.0034335200000000, -0.0006861800000000 ] - [ 0.0000000000000000, -0.0035067000000000, -0.0001965600000000 ] - [ 0.0022993500000000, -0.0034335200000000, -0.0006861800000000 ] - [ -0.0022959900000000, 0.0034432000000000, -0.0001471000000000 ] - [ 0.0000000000000000, 0.0034978700000000, -0.0000087800000000 ] - [ 0.0022959900000000, 0.0034432000000000, -0.0001471000000000 ] - [ -0.0023876800000000, 0.0035766500000000, 0.0008845100000000 ] - [ 0.0000000000000000, 0.0035059700000000, 0.0002060200000000 ] - [ 0.0023876800000000, 0.0035766500000000, 0.0008845100000000 ] - [ -0.0022835100000000, 0.0034202200000000, -0.0007326200000000 ] - [ 0.0000000000000000, 0.0035060500000000, -0.0001987300000000 ] - [ 0.0022835100000000, 0.0034202200000000, -0.0007326200000000 ] - [ 0.0000000000000000, -0.0578156900000000, 0.0833757000000000 ] - [ 0.0024435500000000, -0.0033097600000000, 0.0007251700000000 ] - [ -0.0024435500000000, -0.0033097600000000, 0.0007251700000000 ] - [ 0.0000000000000000, -0.0037532200000000, -0.0064720700000000 ] - [ 0.0021849900000000, -0.0034615000000000, -0.0001260200000000 ] - [ -0.0021849900000000, -0.0034615000000000, -0.0001260200000000 ] - [ 0.0000000000000000, -0.0037524100000000, -0.0043234700000000 ] - [ 0.0023135900000000, -0.0034519200000000, -0.0005809100000000 ] - [ -0.0023135900000000, -0.0034519200000000, -0.0005809100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0003019000000000, 0.1834869000000000 ] - [ 0.0000778700000000, 0.0057023800000000, -0.0007445300000000 ] - [ -0.0000778700000000, 0.0057023800000000, -0.0007445300000000 ] - [ 0.0000000000000000, 0.0066241300000000, -0.0047201500000000 ] - [ -0.0001925400000000, 0.0054400200000000, -0.0016973500000000 ] - [ 0.0001925400000000, 0.0054400200000000, -0.0016973500000000 ] - [ 0.0000000000000000, 0.0046694500000000, -0.0047322200000000 ] - [ 0.0001157800000000, 0.0056468100000000, -0.0016955700000000 ] - [ -0.0001157800000000, 0.0056468100000000, -0.0016955700000000 ] - [ 0.0001390300000000, -0.0058111900000000, 0.0011854500000000 ] - [ 0.0000000000000000, -0.0056617900000000, 0.0013874000000000 ] - [ -0.0001390300000000, -0.0058111900000000, 0.0011854500000000 ] - [ -0.0002214100000000, -0.0056969400000000, 0.0025774900000000 ] - [ 0.0000000000000000, -0.0055944200000000, 0.0016352000000000 ] - [ 0.0002214100000000, -0.0056969400000000, 0.0025774900000000 ] - [ -0.0000717200000000, -0.0053061900000000, 0.0010820300000000 ] - [ 0.0000000000000000, -0.0055054800000000, 0.0013842700000000 ] - [ 0.0000717200000000, -0.0053061900000000, 0.0010820300000000 ] - [ 0.0000000000000000, 0.0063809900000000, -0.0095574400000000 ] - [ 0.0004413000000000, 0.0059784300000000, 0.0014505600000000 ] - [ -0.0004413000000000, 0.0059784300000000, 0.0014505600000000 ] - [ 0.0000000000000000, 0.0055464300000000, -0.0088210000000000 ] - [ -0.0003547500000000, 0.0053394700000000, 0.0015855800000000 ] - [ 0.0003547500000000, 0.0053394700000000, 0.0015855800000000 ] - [ 0.0000000000000000, 0.0054875100000000, -0.0008523200000000 ] - [ 0.0000050800000000, 0.0055659500000000, 0.0010828700000000 ] - [ -0.0000050800000000, 0.0055659500000000, 0.0010828700000000 ] - [ 0.0002115700000000, -0.0064490800000000, -0.0014566000000000 ] - [ 0.0000000000000000, -0.0056904300000000, -0.0013996800000000 ] - [ -0.0002115700000000, -0.0064490800000000, -0.0014566000000000 ] - [ -0.0004930100000000, -0.0048151400000000, -0.0014598400000000 ] - [ 0.0000000000000000, -0.0054880100000000, -0.0014004400000000 ] - [ 0.0004930100000000, -0.0048151400000000, -0.0014598400000000 ] - [ -0.0000170000000000, -0.0056261900000000, -0.0019486500000000 ] - [ 0.0000000000000000, -0.0055847300000000, -0.0016070700000000 ] - [ 0.0000170000000000, -0.0056261900000000, -0.0019486500000000 ] - [ 0.0000578000000000, 0.0054912900000000, -0.0007682000000000 ] - [ 0.0000000000000000, 0.0055709300000000, -0.0013113500000000 ] - [ -0.0000578000000000, 0.0054912900000000, -0.0007682000000000 ] - [ -0.0001943200000000, 0.0053272300000000, -0.0018443200000000 ] - [ 0.0000000000000000, 0.0055077500000000, -0.0015447600000000 ] - [ 0.0001943200000000, 0.0053272300000000, -0.0018443200000000 ] - [ 0.0001043100000000, 0.0059235500000000, -0.0018433500000000 ] - [ 0.0000000000000000, 0.0056587200000000, -0.0015446000000000 ] - [ -0.0001043100000000, 0.0059235500000000, -0.0018433500000000 ] - [ 0.0000000000000000, -0.0048258600000000, -0.0025064900000000 ] - [ 0.0001857200000000, -0.0056912700000000, 0.0011475900000000 ] - [ -0.0001857200000000, -0.0056912700000000, 0.0011475900000000 ] - [ 0.0000000000000000, -0.0076702400000000, 0.0154709800000000 ] - [ -0.0000875600000000, -0.0055023300000000, 0.0019727400000000 ] - [ 0.0000875600000000, -0.0055023300000000, 0.0019727400000000 ] - [ 0.0000000000000000, -0.0059737600000000, -0.0022417700000000 ] - [ -0.0001551400000000, -0.0054675800000000, 0.0012195900000000 ] - [ 0.0001551400000000, -0.0054675800000000, 0.0012195900000000 ] - [ 0.0001790400000000, 0.0061411700000000, 0.0018081600000000 ] - [ 0.0000000000000000, 0.0056630700000000, 0.0015434300000000 ] - [ -0.0001790400000000, 0.0061411700000000, 0.0018081600000000 ] - [ -0.0002390300000000, 0.0050441900000000, 0.0016873600000000 ] - [ 0.0000000000000000, 0.0054947600000000, 0.0015338900000000 ] - [ 0.0002390300000000, 0.0050441900000000, 0.0016873600000000 ] - [ 0.0000430300000000, 0.0055676900000000, 0.0009593600000000 ] - [ 0.0000000000000000, 0.0055800200000000, 0.0013217100000000 ] - [ -0.0000430300000000, 0.0055676900000000, 0.0009593600000000 ] - [ 0.0000000000000000, 0.0000283500000000, -0.0020467000000000 ] - [ 0.0002828600000000, -0.0057529000000000, -0.0012568900000000 ] - [ -0.0002828600000000, -0.0057529000000000, -0.0012568900000000 ] - [ 0.0000000000000000, -0.0106772400000000, -0.0019782200000000 ] - [ -0.0003088600000000, -0.0053712300000000, -0.0012598200000000 ] - [ 0.0003088600000000, -0.0053712300000000, -0.0012598200000000 ] - [ 0.0000000000000000, -0.0056272100000000, -0.0037880800000000 ] - [ -0.0000336200000000, -0.0055527400000000, -0.0018239300000000 ] - [ 0.0000336200000000, -0.0055527400000000, -0.0018239300000000 ] - [ 0.0014633500000000, 0.0015435400000000, -0.0027571200000000 ] - [ 0.0000000000000000, 0.0022918800000000, -0.0001265900000000 ] - [ -0.0014633500000000, 0.0015435400000000, -0.0027571200000000 ] - [ 0.0008757900000000, 0.0017104700000000, 0.0005530400000000 ] - [ 0.0000000000000000, 0.0021734800000000, 0.0000169200000000 ] - [ -0.0008757900000000, 0.0017104700000000, 0.0005530400000000 ] - [ -0.0002607300000000, 0.0024031500000000, 0.0004082000000000 ] - [ 0.0000000000000000, 0.0022792400000000, 0.0001049900000000 ] - [ 0.0002607300000000, 0.0024031500000000, 0.0004082000000000 ] - [ 0.0000000000000000, -0.0013541400000000, 0.0005500600000000 ] - [ -0.0001841000000000, -0.0020955000000000, 0.0001166200000000 ] - [ 0.0001841000000000, -0.0020955000000000, 0.0001166200000000 ] - [ 0.0000000000000000, 0.0027006700000000, -0.0044408800000000 ] - [ 0.0002052100000000, -0.0022737100000000, -0.0002349900000000 ] - [ -0.0002052100000000, -0.0022737100000000, -0.0002349900000000 ] - [ 0.0000000000000000, -0.0024542300000000, 0.0004266800000000 ] - [ 0.0000782000000000, -0.0022305900000000, 0.0001480500000000 ] - [ -0.0000782000000000, -0.0022305900000000, 0.0001480500000000 ] - [ 0.0000000000000000, 0.0013491000000000, -0.0010943600000000 ] - [ -0.0000617800000000, 0.0021508200000000, -0.0001878600000000 ] - [ 0.0000617800000000, 0.0021508200000000, -0.0001878600000000 ] - [ 0.0000000000000000, 0.0035142200000000, 0.0004392900000000 ] - [ 0.0001935400000000, 0.0022770700000000, 0.0000332000000000 ] - [ -0.0001935400000000, 0.0022770700000000, 0.0000332000000000 ] - [ 0.0000000000000000, 0.0019206200000000, 0.0004959900000000 ] - [ -0.0000604500000000, 0.0021685000000000, 0.0001576200000000 ] - [ 0.0000604500000000, 0.0021685000000000, 0.0001576200000000 ] - [ -0.0011887900000000, -0.0028607600000000, 0.0003553400000000 ] - [ 0.0000000000000000, -0.0023303600000000, 0.0000078300000000 ] - [ 0.0011887900000000, -0.0028607600000000, 0.0003553400000000 ] - [ 0.0008741900000000, -0.0015283400000000, -0.0008645700000000 ] - [ 0.0000000000000000, -0.0022038300000000, -0.0001115000000000 ] - [ -0.0008741900000000, -0.0015283400000000, -0.0008645700000000 ] - [ 0.0002870700000000, -0.0020871900000000, 0.0004767600000000 ] - [ 0.0000000000000000, -0.0022148100000000, 0.0001020500000000 ] - [ -0.0002870700000000, -0.0020871900000000, 0.0004767600000000 ] - [ 0.0000000000000000, 0.0034408400000000, 0.0058627300000000 ] - [ 0.0022251000000000, 0.0034269100000000, 0.0001923300000000 ] - [ -0.0022251000000000, 0.0034269100000000, 0.0001923300000000 ] - [ 0.0000000000000000, -0.0515392100000000, -0.0849461200000000 ] - [ 0.0024827300000000, 0.0034541700000000, -0.0007148600000000 ] - [ -0.0024827300000000, 0.0034541700000000, -0.0007148600000000 ] - [ 0.0000000000000000, 0.0031778800000000, 0.0043122700000000 ] - [ 0.0023171000000000, 0.0034394800000000, 0.0005500500000000 ] - [ -0.0023171000000000, 0.0034394800000000, 0.0005500500000000 ] - [ -0.0023632400000000, -0.0032837100000000, -0.0009456000000000 ] - [ 0.0000000000000000, -0.0034909100000000, -0.0002126900000000 ] - [ 0.0023632400000000, -0.0032837100000000, -0.0009456000000000 ] - [ -0.0023265900000000, -0.0034954900000000, 0.0002615200000000 ] - [ 0.0000000000000000, -0.0035096500000000, 0.0000157800000000 ] - [ 0.0023265900000000, -0.0034954900000000, 0.0002615200000000 ] - [ -0.0022904300000000, -0.0034536400000000, 0.0006841900000000 ] - [ 0.0000000000000000, -0.0035074900000000, 0.0001968400000000 ] - [ 0.0022904300000000, -0.0034536400000000, 0.0006841900000000 ] - [ -0.0022938600000000, 0.0034402300000000, 0.0001423800000000 ] - [ 0.0000000000000000, 0.0035138100000000, 0.0000073300000000 ] - [ 0.0022938600000000, 0.0034402300000000, 0.0001423800000000 ] - [ -0.0022034200000000, 0.0033041400000000, -0.0008804900000000 ] - [ 0.0000000000000000, 0.0035045900000000, -0.0002065200000000 ] - [ 0.0022034200000000, 0.0033041400000000, -0.0008804900000000 ] - [ -0.0023061600000000, 0.0034651200000000, 0.0007338700000000 ] - [ 0.0000000000000000, 0.0035042700000000, 0.0001984100000000 ] - [ 0.0023061600000000, 0.0034651200000000, 0.0007338700000000 ] - [ 0.0000000000000000, 0.0537702000000000, -0.0864480300000000 ] - [ 0.0021465900000000, -0.0035726400000000, -0.0007275300000000 ] - [ -0.0021465900000000, -0.0035726400000000, -0.0007275300000000 ] - [ 0.0000000000000000, -0.0032257300000000, 0.0064640900000000 ] - [ 0.0024043400000000, -0.0034234300000000, 0.0001298200000000 ] - [ -0.0024043400000000, -0.0034234300000000, 0.0001298200000000 ] - [ 0.0000000000000000, -0.0032595800000000, 0.0043338700000000 ] - [ 0.0022759500000000, -0.0034349300000000, 0.0005803400000000 ] - [ -0.0022759500000000, -0.0034349300000000, 0.0005803400000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0035118000000000, 0.0052240700000000, -0.0028150900000000 ] - [ 0.0036880100000000, 0.0060468300000000, 0.0000306000000000 ] - [ -0.0005032400000000, 0.0055765300000000, -0.0014545200000000 ] - [ 0.0000857300000000, 0.0051782900000000, -0.0012123400000000 ] - [ 0.0000752100000000, 0.0059721600000000, -0.0017087700000000 ] - [ -0.0001730900000000, 0.0055754900000000, -0.0014527800000000 ] - [ 0.0000877000000000, 0.0052198100000000, -0.0023435200000000 ] - [ 0.0000785500000000, 0.0059351800000000, -0.0005711600000000 ] - [ -0.0002420700000000, 0.0055753700000000, -0.0014521600000000 ] - [ 0.0004914500000000, -0.0055723800000000, 0.0014480400000000 ] - [ -0.0002499400000000, -0.0054908900000000, 0.0016538900000000 ] - [ -0.0002622900000000, -0.0056616300000000, 0.0012652100000000 ] - [ 0.0013287500000000, -0.0055687500000000, 0.0014492900000000 ] - [ -0.0004729900000000, -0.0051323200000000, 0.0012656200000000 ] - [ -0.0004833400000000, -0.0060143000000000, 0.0016516500000000 ] - [ 0.0001678100000000, -0.0055762800000000, 0.0014549100000000 ] - [ -0.0000756600000000, -0.0056256500000000, 0.0013911100000000 ] - [ -0.0000883200000000, -0.0055282700000000, 0.0015276100000000 ] - [ 0.0035118000000000, 0.0052240700000000, 0.0028150900000000 ] - [ 0.0036880100000000, 0.0060468300000000, -0.0000306000000000 ] - [ -0.0005032400000000, 0.0055765300000000, 0.0014545200000000 ] - [ 0.0000877000000000, 0.0052198100000000, 0.0023435200000000 ] - [ 0.0000785500000000, 0.0059351800000000, 0.0005711600000000 ] - [ -0.0002420700000000, 0.0055753700000000, 0.0014521600000000 ] - [ 0.0000857300000000, 0.0051782900000000, 0.0012123400000000 ] - [ 0.0000752100000000, 0.0059721600000000, 0.0017087700000000 ] - [ -0.0001730900000000, 0.0055754900000000, 0.0014527800000000 ] - [ 0.0013287500000000, -0.0055687500000000, -0.0014492900000000 ] - [ -0.0004729900000000, -0.0051323200000000, -0.0012656200000000 ] - [ -0.0004833400000000, -0.0060143000000000, -0.0016516500000000 ] - [ 0.0004914500000000, -0.0055723800000000, -0.0014480400000000 ] - [ -0.0002499400000000, -0.0054908900000000, -0.0016538900000000 ] - [ -0.0002622900000000, -0.0056616300000000, -0.0012652100000000 ] - [ 0.0001678100000000, -0.0055762800000000, -0.0014549100000000 ] - [ -0.0000756600000000, -0.0056256500000000, -0.0013911100000000 ] - [ -0.0000883200000000, -0.0055282700000000, -0.0015276100000000 ] - [ 0.0002576500000000, 0.0055698500000000, -0.0014505100000000 ] - [ -0.0001231300000000, 0.0055880500000000, -0.0015302000000000 ] - [ -0.0001362300000000, 0.0055631800000000, -0.0013876600000000 ] - [ 0.0001658000000000, 0.0055764500000000, -0.0014509000000000 ] - [ -0.0000774000000000, 0.0056409300000000, -0.0015293300000000 ] - [ -0.0000901000000000, 0.0055120000000000, -0.0013883400000000 ] - [ 0.0001100900000000, 0.0055717500000000, -0.0014617100000000 ] - [ -0.0000834000000000, 0.0056129100000000, -0.0012754800000000 ] - [ -0.0000964200000000, 0.0055402700000000, -0.0016418200000000 ] - [ 0.0001145700000000, -0.0047384200000000, 0.0002872400000000 ] - [ 0.0001004600000000, -0.0064162700000000, 0.0026362000000000 ] - [ -0.0002392700000000, -0.0055756300000000, 0.0014544500000000 ] - [ 0.0000475800000000, -0.0050837200000000, 0.0023454500000000 ] - [ 0.0000362200000000, -0.0060731300000000, 0.0005653700000000 ] - [ -0.0003205700000000, -0.0055775800000000, 0.0014517200000000 ] - [ 0.0000923400000000, -0.0052165600000000, 0.0017558900000000 ] - [ 0.0000818800000000, -0.0059330800000000, 0.0011600100000000 ] - [ -0.0001565500000000, -0.0055750900000000, 0.0014538400000000 ] - [ 0.0002576500000000, 0.0055698500000000, 0.0014505100000000 ] - [ -0.0001231300000000, 0.0055880500000000, 0.0015302000000000 ] - [ -0.0001362300000000, 0.0055631800000000, 0.0013876600000000 ] - [ 0.0001100900000000, 0.0055717500000000, 0.0014617100000000 ] - [ -0.0000834000000000, 0.0056129100000000, 0.0012754800000000 ] - [ -0.0000964200000000, 0.0055402700000000, 0.0016418200000000 ] - [ 0.0001658000000000, 0.0055764500000000, 0.0014509000000000 ] - [ -0.0000774000000000, 0.0056409300000000, 0.0015293300000000 ] - [ -0.0000901000000000, 0.0055120000000000, 0.0013883400000000 ] - [ 0.0000475800000000, -0.0050837200000000, -0.0023454500000000 ] - [ 0.0000362200000000, -0.0060731300000000, -0.0005653700000000 ] - [ -0.0003205700000000, -0.0055775800000000, -0.0014517200000000 ] - [ 0.0001145700000000, -0.0047384200000000, -0.0002872400000000 ] - [ 0.0001004600000000, -0.0064162700000000, -0.0026362000000000 ] - [ -0.0002392700000000, -0.0055756300000000, -0.0014544500000000 ] - [ 0.0000923400000000, -0.0052165600000000, -0.0017558900000000 ] - [ 0.0000818800000000, -0.0059330800000000, -0.0011600100000000 ] - [ -0.0001565500000000, -0.0055750900000000, -0.0014538400000000 ] - [ -0.0300659000000000, 0.0019101900000000, 0.0000000000000000 ] - [ 0.0018925300000000, 0.0021977700000000, 0.0000000000000000 ] - [ 0.0018793000000000, 0.0022596000000000, 0.0000000000000000 ] - [ -0.0007355700000000, 0.0022183100000000, -0.0000006700000000 ] - [ 0.0003545900000000, 0.0021893100000000, 0.0001251600000000 ] - [ 0.0003595400000000, 0.0022657000000000, -0.0001247200000000 ] - [ -0.0007355700000000, 0.0022183100000000, 0.0000006700000000 ] - [ 0.0003545900000000, 0.0021893100000000, -0.0001251600000000 ] - [ 0.0003595400000000, 0.0022657000000000, 0.0001247200000000 ] - [ 0.0008322300000000, -0.0009774600000000, 0.0023274400000000 ] - [ 0.0008286100000000, -0.0034857500000000, -0.0023411800000000 ] - [ 0.0004843200000000, -0.0022199800000000, -0.0000003400000000 ] - [ 0.0008322300000000, -0.0009774600000000, -0.0023274400000000 ] - [ 0.0008286100000000, -0.0034857500000000, 0.0023411800000000 ] - [ 0.0004843200000000, -0.0022199800000000, 0.0000003400000000 ] - [ -0.0001418600000000, -0.0020517200000000, 0.0000000000000000 ] - [ -0.0001396800000000, -0.0024051700000000, 0.0000000000000000 ] - [ 0.0002802200000000, -0.0022195700000000, 0.0000000000000000 ] - [ -0.0002190500000000, 0.0017879600000000, 0.0000000000000000 ] - [ -0.0002187300000000, 0.0026697100000000, 0.0000000000000000 ] - [ 0.0004266600000000, 0.0022192100000000, 0.0000000000000000 ] - [ -0.0001603500000000, 0.0019903800000000, -0.0000683000000000 ] - [ -0.0001591000000000, 0.0024653200000000, 0.0000677700000000 ] - [ 0.0003170500000000, 0.0022195100000000, 0.0000001300000000 ] - [ -0.0001603500000000, 0.0019903800000000, 0.0000683000000000 ] - [ -0.0001591000000000, 0.0024653200000000, -0.0000677700000000 ] - [ 0.0003170500000000, 0.0022195100000000, -0.0000001300000000 ] - [ -0.0009574400000000, -0.0022181300000000, -0.0000001500000000 ] - [ 0.0004777400000000, -0.0020635000000000, -0.0000894900000000 ] - [ 0.0004832500000000, -0.0023916700000000, 0.0000894200000000 ] - [ -0.0009574400000000, -0.0022181300000000, 0.0000001500000000 ] - [ 0.0004777400000000, -0.0020635000000000, 0.0000894900000000 ] - [ 0.0004832500000000, -0.0023916700000000, -0.0000894200000000 ] - [ -0.0005267200000000, -0.0022190100000000, 0.0000000000000000 ] - [ 0.0002598700000000, -0.0022037800000000, 0.0000000000000000 ] - [ 0.0002650100000000, -0.0022525100000000, 0.0000000000000000 ] - [ 0.0002666600000000, 0.0028505500000000, 0.0023495900000000 ] - [ 0.0025786800000000, 0.0040974300000000, -0.0023543300000000 ] - [ -0.0022001400000000, 0.0034433900000000, -0.0000004900000000 ] - [ 0.0002666600000000, 0.0028505500000000, -0.0023495900000000 ] - [ 0.0025786800000000, 0.0040974300000000, 0.0023543300000000 ] - [ -0.0022001400000000, 0.0034433900000000, 0.0000004900000000 ] - [ -0.0000143000000000, 0.0035457300000000, 0.0000000000000000 ] - [ 0.0022808400000000, 0.0034037400000000, 0.0000000000000000 ] - [ -0.0022639400000000, 0.0034436500000000, 0.0000000000000000 ] - [ -0.0027315800000000, -0.0034325800000000, 0.0000000000000000 ] - [ 0.0000414500000000, -0.0037810300000000, 0.0000000000000000 ] - [ 0.0023368600000000, -0.0031702400000000, 0.0000000000000000 ] - [ -0.0022713700000000, -0.0034432100000000, -0.0000033300000000 ] - [ -0.0000135700000000, -0.0035320200000000, 0.0002145900000000 ] - [ 0.0022815800000000, -0.0034178200000000, -0.0002124000000000 ] - [ -0.0022713700000000, -0.0034432100000000, 0.0000033300000000 ] - [ -0.0000135700000000, -0.0035320200000000, -0.0002145900000000 ] - [ 0.0022815800000000, -0.0034178200000000, 0.0002124000000000 ] - [ -0.0020056400000000, 0.0034440100000000, 0.0000093400000000 ] - [ -0.0000140200000000, 0.0033731000000000, -0.0002722100000000 ] - [ 0.0022817100000000, 0.0035754300000000, 0.0002712300000000 ] - [ -0.0020056400000000, 0.0034440100000000, -0.0000093400000000 ] - [ -0.0000140200000000, 0.0033731000000000, 0.0002722100000000 ] - [ 0.0022817100000000, 0.0035754300000000, -0.0002712300000000 ] - [ -0.0022925900000000, 0.0034427500000000, 0.0000000000000000 ] - [ -0.0000015500000000, 0.0035090000000000, 0.0000000000000000 ] - [ 0.0022934400000000, 0.0034394300000000, 0.0000000000000000 ] - [ 0.0035707400000000, -0.0091337400000000, 0.0000000000000000 ] - [ 0.0059119600000000, 0.0022618700000000, 0.0000000000000000 ] - [ -0.0021262900000000, -0.0034420000000000, 0.0000000000000000 ] - [ -0.0000363200000000, -0.0035059500000000, -0.0009977100000000 ] - [ 0.0022588300000000, -0.0034430300000000, 0.0009995500000000 ] - [ -0.0022471900000000, -0.0034427300000000, -0.0000003600000000 ] - [ -0.0000363200000000, -0.0035059500000000, 0.0009977100000000 ] - [ 0.0022588300000000, -0.0034430300000000, -0.0009995500000000 ] - [ -0.0022471900000000, -0.0034427300000000, 0.0000003600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006888600000000, 0.0073071600000000, -0.0007893900000000 ] - [ 0.0006888600000000, 0.0073071600000000, -0.0007893900000000 ] - [ 0.0000000000000000, 0.0056374700000000, -0.0015107600000000 ] - [ -0.0000151200000000, 0.0058730400000000, -0.0016386100000000 ] - [ 0.0000151200000000, 0.0058730400000000, -0.0016386100000000 ] - [ 0.0000000000000000, 0.0056465700000000, -0.0014987600000000 ] - [ 0.0000404800000000, 0.0061221000000000, -0.0009510600000000 ] - [ -0.0000404800000000, 0.0061221000000000, -0.0009510600000000 ] - [ 0.0000000000000000, 0.0056538400000000, -0.0013908600000000 ] - [ 0.0000000000000000, -0.0049850900000000, 0.0005748800000000 ] - [ 0.0001472400000000, -0.0055308300000000, 0.0013381800000000 ] - [ -0.0001472400000000, -0.0055308300000000, 0.0013381800000000 ] - [ 0.0000000000000000, 0.0008316300000000, -0.0034489500000000 ] - [ 0.0003345700000000, -0.0055731500000000, 0.0015135200000000 ] - [ -0.0003345700000000, -0.0055731500000000, 0.0015135200000000 ] - [ 0.0000000000000000, -0.0050888000000000, 0.0016758500000000 ] - [ 0.0000477300000000, -0.0054751700000000, 0.0014707900000000 ] - [ -0.0000477300000000, -0.0054751700000000, 0.0014707900000000 ] - [ -0.0006888600000000, 0.0073071600000000, 0.0007893900000000 ] - [ 0.0006888600000000, 0.0073071600000000, 0.0007893900000000 ] - [ 0.0000000000000000, 0.0056374700000000, 0.0015107600000000 ] - [ 0.0000404800000000, 0.0061221000000000, 0.0009510600000000 ] - [ -0.0000404800000000, 0.0061221000000000, 0.0009510600000000 ] - [ 0.0000000000000000, 0.0056538400000000, 0.0013908600000000 ] - [ -0.0000151200000000, 0.0058730400000000, 0.0016386100000000 ] - [ 0.0000151200000000, 0.0058730400000000, 0.0016386100000000 ] - [ 0.0000000000000000, 0.0056465700000000, 0.0014987600000000 ] - [ 0.0000000000000000, 0.0008316300000000, 0.0034489500000000 ] - [ 0.0003345700000000, -0.0055731500000000, -0.0015135200000000 ] - [ -0.0003345700000000, -0.0055731500000000, -0.0015135200000000 ] - [ 0.0000000000000000, -0.0049850900000000, -0.0005748800000000 ] - [ 0.0001472400000000, -0.0055308300000000, -0.0013381800000000 ] - [ -0.0001472400000000, -0.0055308300000000, -0.0013381800000000 ] - [ 0.0000000000000000, -0.0050888000000000, -0.0016758500000000 ] - [ 0.0000477300000000, -0.0054751700000000, -0.0014707900000000 ] - [ -0.0000477300000000, -0.0054751700000000, -0.0014707900000000 ] - [ 0.0000000000000000, 0.0047337400000000, -0.0005806000000000 ] - [ 0.0001066400000000, 0.0053935200000000, -0.0013915200000000 ] - [ -0.0001066400000000, 0.0053935200000000, -0.0013915200000000 ] - [ 0.0000000000000000, 0.0050985300000000, -0.0011383100000000 ] - [ 0.0000440900000000, 0.0054733900000000, -0.0014092800000000 ] - [ -0.0000440900000000, 0.0054733900000000, -0.0014092800000000 ] - [ 0.0000000000000000, 0.0045416700000000, -0.0027371700000000 ] - [ 0.0000625400000000, 0.0054197000000000, -0.0015163100000000 ] - [ -0.0000625400000000, 0.0054197000000000, -0.0015163100000000 ] - [ 0.0000254200000000, -0.0060661800000000, 0.0020970600000000 ] - [ -0.0000254200000000, -0.0060661800000000, 0.0020970600000000 ] - [ 0.0000000000000000, -0.0056238300000000, 0.0015485300000000 ] - [ 0.0004995300000000, -0.0061332600000000, 0.0007648900000000 ] - [ -0.0004995300000000, -0.0061332600000000, 0.0007648900000000 ] - [ 0.0000000000000000, -0.0056176900000000, 0.0014205100000000 ] - [ -0.0000203900000000, -0.0058684200000000, 0.0013272400000000 ] - [ 0.0000203900000000, -0.0058684200000000, 0.0013272400000000 ] - [ 0.0000000000000000, -0.0056475400000000, 0.0014309200000000 ] - [ 0.0000000000000000, 0.0047337400000000, 0.0005806000000000 ] - [ 0.0001066400000000, 0.0053935200000000, 0.0013915200000000 ] - [ -0.0001066400000000, 0.0053935200000000, 0.0013915200000000 ] - [ 0.0000000000000000, 0.0045416700000000, 0.0027371700000000 ] - [ 0.0000625400000000, 0.0054197000000000, 0.0015163100000000 ] - [ -0.0000625400000000, 0.0054197000000000, 0.0015163100000000 ] - [ 0.0000000000000000, 0.0050985300000000, 0.0011383100000000 ] - [ 0.0000440900000000, 0.0054733900000000, 0.0014092800000000 ] - [ -0.0000440900000000, 0.0054733900000000, 0.0014092800000000 ] - [ 0.0004995300000000, -0.0061332600000000, -0.0007648900000000 ] - [ -0.0004995300000000, -0.0061332600000000, -0.0007648900000000 ] - [ 0.0000000000000000, -0.0056176900000000, -0.0014205100000000 ] - [ 0.0000254200000000, -0.0060661800000000, -0.0020970600000000 ] - [ -0.0000254200000000, -0.0060661800000000, -0.0020970600000000 ] - [ 0.0000000000000000, -0.0056238300000000, -0.0015485300000000 ] - [ -0.0000203900000000, -0.0058684200000000, -0.0013272400000000 ] - [ 0.0000203900000000, -0.0058684200000000, -0.0013272400000000 ] - [ 0.0000000000000000, -0.0056475400000000, -0.0014309200000000 ] - [ 0.0000000000000000, -0.0311012600000000, 0.0000000000000000 ] - [ 0.0000340000000000, 0.0014961400000000, 0.0000000000000000 ] - [ -0.0000340000000000, 0.0014961400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016357000000000, 0.0000173800000000 ] - [ 0.0000428700000000, 0.0019955500000000, 0.0000176000000000 ] - [ -0.0000428700000000, 0.0019955500000000, 0.0000176000000000 ] - [ 0.0000000000000000, 0.0016357000000000, -0.0000173800000000 ] - [ 0.0000428700000000, 0.0019955500000000, -0.0000176000000000 ] - [ -0.0000428700000000, 0.0019955500000000, -0.0000176000000000 ] - [ 0.0012602300000000, -0.0031224400000000, 0.0012758800000000 ] - [ -0.0012602300000000, -0.0031224400000000, 0.0012758800000000 ] - [ 0.0000000000000000, -0.0024490900000000, -0.0000001500000000 ] - [ 0.0012602300000000, -0.0031224400000000, -0.0012758800000000 ] - [ -0.0012602300000000, -0.0031224400000000, -0.0012758800000000 ] - [ 0.0000000000000000, -0.0024490900000000, 0.0000001500000000 ] - [ 0.0001829400000000, -0.0025384000000000, 0.0000000000000000 ] - [ -0.0001829400000000, -0.0025384000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023562200000000, 0.0000000000000000 ] - [ 0.0004436600000000, 0.0033266100000000, 0.0000000000000000 ] - [ -0.0004436600000000, 0.0033266100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024881800000000, 0.0000000000000000 ] - [ 0.0002426000000000, 0.0026479100000000, -0.0000237900000000 ] - [ -0.0002426000000000, 0.0026479100000000, -0.0000237900000000 ] - [ 0.0000000000000000, 0.0023828100000000, 0.0000076800000000 ] - [ 0.0002426000000000, 0.0026479100000000, 0.0000237900000000 ] - [ -0.0002426000000000, 0.0026479100000000, 0.0000237900000000 ] - [ 0.0000000000000000, 0.0023828100000000, -0.0000076800000000 ] - [ 0.0000000000000000, -0.0009811300000000, -0.0003055000000000 ] - [ 0.0001700500000000, -0.0018542600000000, -0.0000862100000000 ] - [ -0.0001700500000000, -0.0018542600000000, -0.0000862100000000 ] - [ 0.0000000000000000, -0.0009811300000000, 0.0003055000000000 ] - [ 0.0001700500000000, -0.0018542600000000, 0.0000862100000000 ] - [ -0.0001700500000000, -0.0018542600000000, 0.0000862100000000 ] - [ 0.0000000000000000, -0.0018223600000000, 0.0000000000000000 ] - [ 0.0000304800000000, -0.0020580200000000, 0.0000000000000000 ] - [ -0.0000304800000000, -0.0020580200000000, 0.0000000000000000 ] - [ -0.0016779800000000, 0.0038267400000000, -0.0017483900000000 ] - [ 0.0016779800000000, 0.0038267400000000, -0.0017483900000000 ] - [ 0.0000000000000000, 0.0034259600000000, -0.0001399800000000 ] - [ -0.0016779800000000, 0.0038267400000000, 0.0017483900000000 ] - [ 0.0016779800000000, 0.0038267400000000, 0.0017483900000000 ] - [ 0.0000000000000000, 0.0034259600000000, 0.0001399800000000 ] - [ -0.0011588700000000, 0.0034608200000000, 0.0000000000000000 ] - [ 0.0011588700000000, 0.0034608200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034387300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016418400000000, 0.0000000000000000 ] - [ -0.0012738600000000, -0.0033297900000000, 0.0000000000000000 ] - [ 0.0012738600000000, -0.0033297900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034856900000000, -0.0010413400000000 ] - [ -0.0011644800000000, -0.0034641900000000, -0.0001147300000000 ] - [ 0.0011644800000000, -0.0034641900000000, -0.0001147300000000 ] - [ 0.0000000000000000, -0.0034856900000000, 0.0010413400000000 ] - [ -0.0011644800000000, -0.0034641900000000, 0.0001147300000000 ] - [ 0.0011644800000000, -0.0034641900000000, 0.0001147300000000 ] - [ 0.0000000000000000, 0.0045681700000000, 0.0021342400000000 ] - [ -0.0012006500000000, 0.0035759200000000, 0.0001596600000000 ] - [ 0.0012006500000000, 0.0035759200000000, 0.0001596600000000 ] - [ 0.0000000000000000, 0.0045681700000000, -0.0021342400000000 ] - [ -0.0012006500000000, 0.0035759200000000, -0.0001596600000000 ] - [ 0.0012006500000000, 0.0035759200000000, -0.0001596600000000 ] - [ 0.0000000000000000, 0.0034190800000000, 0.0000000000000000 ] - [ -0.0011647300000000, 0.0034729700000000, 0.0000000000000000 ] - [ 0.0011647300000000, 0.0034729700000000, 0.0000000000000000 ] - [ -0.0066984900000000, 0.0010170200000000, 0.0000000000000000 ] - [ 0.0066984900000000, 0.0010170200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034442500000000, 0.0000000000000000 ] - [ -0.0011572800000000, -0.0034547800000000, 0.0005978500000000 ] - [ 0.0011572800000000, -0.0034547800000000, 0.0005978500000000 ] - [ 0.0000000000000000, -0.0034411500000000, 0.0001064600000000 ] - [ -0.0011572800000000, -0.0034547800000000, -0.0005978500000000 ] - [ 0.0011572800000000, -0.0034547800000000, -0.0005978500000000 ] - [ 0.0000000000000000, -0.0034411500000000, -0.0001064600000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006483000000000, 0.0038460100000000, -0.0021010900000000 ] - [ -0.0006483000000000, 0.0038460100000000, -0.0021010900000000 ] - [ 0.0000000000000000, 0.0055019100000000, -0.0013937400000000 ] - [ 0.0000259100000000, 0.0052607100000000, -0.0012773100000000 ] - [ -0.0000259100000000, 0.0052607100000000, -0.0012773100000000 ] - [ 0.0000000000000000, 0.0054916200000000, -0.0014090200000000 ] - [ -0.0000306100000000, 0.0050112100000000, -0.0019698600000000 ] - [ 0.0000306100000000, 0.0050112100000000, -0.0019698600000000 ] - [ 0.0000000000000000, 0.0054768500000000, -0.0015124400000000 ] - [ 0.0000000000000000, -0.0061504600000000, 0.0023403400000000 ] - [ -0.0001348800000000, -0.0056049800000000, 0.0015905200000000 ] - [ 0.0001348800000000, -0.0056049800000000, 0.0015905200000000 ] - [ 0.0000000000000000, -0.0123451900000000, 0.0066313400000000 ] - [ -0.0003238800000000, -0.0055714500000000, 0.0014022100000000 ] - [ 0.0003238800000000, -0.0055714500000000, 0.0014022100000000 ] - [ 0.0000000000000000, -0.0060378800000000, 0.0012369700000000 ] - [ -0.0000350200000000, -0.0056535900000000, 0.0014500000000000 ] - [ 0.0000350200000000, -0.0056535900000000, 0.0014500000000000 ] - [ 0.0006483000000000, 0.0038460100000000, 0.0021010900000000 ] - [ -0.0006483000000000, 0.0038460100000000, 0.0021010900000000 ] - [ 0.0000000000000000, 0.0055019100000000, 0.0013937400000000 ] - [ -0.0000306100000000, 0.0050112100000000, 0.0019698600000000 ] - [ 0.0000306100000000, 0.0050112100000000, 0.0019698600000000 ] - [ 0.0000000000000000, 0.0054768500000000, 0.0015124400000000 ] - [ 0.0000259100000000, 0.0052607100000000, 0.0012773100000000 ] - [ -0.0000259100000000, 0.0052607100000000, 0.0012773100000000 ] - [ 0.0000000000000000, 0.0054916200000000, 0.0014090200000000 ] - [ 0.0000000000000000, -0.0123451900000000, -0.0066313400000000 ] - [ -0.0003238800000000, -0.0055714500000000, -0.0014022100000000 ] - [ 0.0003238800000000, -0.0055714500000000, -0.0014022100000000 ] - [ 0.0000000000000000, -0.0061504600000000, -0.0023403400000000 ] - [ -0.0001348800000000, -0.0056049800000000, -0.0015905200000000 ] - [ 0.0001348800000000, -0.0056049800000000, -0.0015905200000000 ] - [ 0.0000000000000000, -0.0060378800000000, -0.0012369700000000 ] - [ -0.0000350200000000, -0.0056535900000000, -0.0014500000000000 ] - [ 0.0000350200000000, -0.0056535900000000, -0.0014500000000000 ] - [ 0.0000000000000000, 0.0064181700000000, -0.0023400900000000 ] - [ -0.0000951400000000, 0.0057578200000000, -0.0015327400000000 ] - [ 0.0000951400000000, 0.0057578200000000, -0.0015327400000000 ] - [ 0.0000000000000000, 0.0060351700000000, -0.0017689900000000 ] - [ -0.0000315600000000, 0.0056531200000000, -0.0015105400000000 ] - [ 0.0000315600000000, 0.0056531200000000, -0.0015105400000000 ] - [ 0.0000000000000000, 0.0065964000000000, -0.0001694800000000 ] - [ -0.0000501100000000, 0.0057208400000000, -0.0013986400000000 ] - [ 0.0000501100000000, 0.0057208400000000, -0.0013986400000000 ] - [ -0.0000127600000000, -0.0050702100000000, 0.0008225200000000 ] - [ 0.0000127600000000, -0.0050702100000000, 0.0008225200000000 ] - [ 0.0000000000000000, -0.0055151300000000, 0.0013625300000000 ] - [ -0.0004812300000000, -0.0049974900000000, 0.0021492600000000 ] - [ 0.0004812300000000, -0.0049974900000000, 0.0021492600000000 ] - [ 0.0000000000000000, -0.0055219000000000, 0.0014888600000000 ] - [ 0.0000309600000000, -0.0052734300000000, 0.0015952600000000 ] - [ -0.0000309600000000, -0.0052734300000000, 0.0015952600000000 ] - [ 0.0000000000000000, -0.0054880900000000, 0.0014775400000000 ] - [ 0.0000000000000000, 0.0064181700000000, 0.0023400900000000 ] - [ -0.0000951400000000, 0.0057578200000000, 0.0015327400000000 ] - [ 0.0000951400000000, 0.0057578200000000, 0.0015327400000000 ] - [ 0.0000000000000000, 0.0065964000000000, 0.0001694800000000 ] - [ -0.0000501100000000, 0.0057208400000000, 0.0013986400000000 ] - [ 0.0000501100000000, 0.0057208400000000, 0.0013986400000000 ] - [ 0.0000000000000000, 0.0060351700000000, 0.0017689900000000 ] - [ -0.0000315600000000, 0.0056531200000000, 0.0015105400000000 ] - [ 0.0000315600000000, 0.0056531200000000, 0.0015105400000000 ] - [ -0.0004812300000000, -0.0049974900000000, -0.0021492600000000 ] - [ 0.0004812300000000, -0.0049974900000000, -0.0021492600000000 ] - [ 0.0000000000000000, -0.0055219000000000, -0.0014888600000000 ] - [ -0.0000127600000000, -0.0050702100000000, -0.0008225200000000 ] - [ 0.0000127600000000, -0.0050702100000000, -0.0008225200000000 ] - [ 0.0000000000000000, -0.0055151300000000, -0.0013625300000000 ] - [ 0.0000309600000000, -0.0052734300000000, -0.0015952600000000 ] - [ -0.0000309600000000, -0.0052734300000000, -0.0015952600000000 ] - [ 0.0000000000000000, -0.0054880900000000, -0.0014775400000000 ] - [ 0.0000000000000000, 0.0362445600000000, 0.0000000000000000 ] - [ -0.0000448800000000, 0.0029646100000000, 0.0000000000000000 ] - [ 0.0000448800000000, 0.0029646100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028107400000000, -0.0000186700000000 ] - [ -0.0000497400000000, 0.0024649400000000, -0.0000189200000000 ] - [ 0.0000497400000000, 0.0024649400000000, -0.0000189200000000 ] - [ 0.0000000000000000, 0.0028107400000000, 0.0000186700000000 ] - [ -0.0000497400000000, 0.0024649400000000, 0.0000189200000000 ] - [ 0.0000497400000000, 0.0024649400000000, 0.0000189200000000 ] - [ -0.0012642800000000, -0.0013229900000000, -0.0012752500000000 ] - [ 0.0012642800000000, -0.0013229900000000, -0.0012752500000000 ] - [ 0.0000000000000000, -0.0019936900000000, -0.0000004800000000 ] - [ -0.0012642800000000, -0.0013229900000000, 0.0012752500000000 ] - [ 0.0012642800000000, -0.0013229900000000, 0.0012752500000000 ] - [ 0.0000000000000000, -0.0019936900000000, 0.0000004800000000 ] - [ -0.0001867800000000, -0.0019195400000000, 0.0000000000000000 ] - [ 0.0001867800000000, -0.0019195400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020885100000000, 0.0000000000000000 ] - [ -0.0004522800000000, 0.0011265000000000, 0.0000000000000000 ] - [ 0.0004522800000000, 0.0011265000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019542000000000, 0.0000000000000000 ] - [ -0.0002480600000000, 0.0018086300000000, 0.0000241300000000 ] - [ 0.0002480600000000, 0.0018086300000000, 0.0000241300000000 ] - [ 0.0000000000000000, 0.0020586600000000, -0.0000081900000000 ] - [ -0.0002480600000000, 0.0018086300000000, -0.0000241300000000 ] - [ 0.0002480600000000, 0.0018086300000000, -0.0000241300000000 ] - [ 0.0000000000000000, 0.0020586600000000, 0.0000081900000000 ] - [ 0.0000000000000000, -0.0034644700000000, 0.0003021100000000 ] - [ -0.0001746200000000, -0.0026078700000000, 0.0000856000000000 ] - [ 0.0001746200000000, -0.0026078700000000, 0.0000856000000000 ] - [ 0.0000000000000000, -0.0034644700000000, -0.0003021100000000 ] - [ -0.0001746200000000, -0.0026078700000000, -0.0000856000000000 ] - [ 0.0001746200000000, -0.0026078700000000, -0.0000856000000000 ] - [ 0.0000000000000000, -0.0026253900000000, 0.0000000000000000 ] - [ -0.0000349800000000, -0.0024038200000000, 0.0000000000000000 ] - [ 0.0000349800000000, -0.0024038200000000, 0.0000000000000000 ] - [ -0.0006252800000000, 0.0031122800000000, 0.0017446900000000 ] - [ 0.0006252800000000, 0.0031122800000000, 0.0017446900000000 ] - [ 0.0000000000000000, 0.0034543200000000, 0.0001391700000000 ] - [ -0.0006252800000000, 0.0031122800000000, -0.0017446900000000 ] - [ 0.0006252800000000, 0.0031122800000000, -0.0017446900000000 ] - [ 0.0000000000000000, 0.0034543200000000, -0.0001391700000000 ] - [ -0.0011368500000000, 0.0034856100000000, 0.0000000000000000 ] - [ 0.0011368500000000, 0.0034856100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034382700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0086239300000000, 0.0000000000000000 ] - [ -0.0010206900000000, -0.0036158800000000, 0.0000000000000000 ] - [ 0.0010206900000000, -0.0036158800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0033930200000000, 0.0010441600000000 ] - [ -0.0011307600000000, -0.0034849400000000, 0.0001150600000000 ] - [ 0.0011307600000000, -0.0034849400000000, 0.0001150600000000 ] - [ 0.0000000000000000, -0.0033930200000000, -0.0010441600000000 ] - [ -0.0011307600000000, -0.0034849400000000, -0.0001150600000000 ] - [ 0.0011307600000000, -0.0034849400000000, -0.0001150600000000 ] - [ 0.0000000000000000, 0.0023035600000000, -0.0021365500000000 ] - [ -0.0010946600000000, 0.0033722600000000, -0.0001549100000000 ] - [ 0.0010946600000000, 0.0033722600000000, -0.0001549100000000 ] - [ 0.0000000000000000, 0.0023035600000000, 0.0021365500000000 ] - [ -0.0010946600000000, 0.0033722600000000, 0.0001549100000000 ] - [ 0.0010946600000000, 0.0033722600000000, 0.0001549100000000 ] - [ 0.0000000000000000, 0.0034666400000000, 0.0000000000000000 ] - [ -0.0011307900000000, 0.0034670200000000, 0.0000000000000000 ] - [ 0.0011307900000000, 0.0034670200000000, 0.0000000000000000 ] - [ 0.0043137100000000, -0.0079244600000000, 0.0000000000000000 ] - [ -0.0043137100000000, -0.0079244600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034401900000000, 0.0000000000000000 ] - [ -0.0011387400000000, -0.0034906900000000, -0.0005991200000000 ] - [ 0.0011387400000000, -0.0034906900000000, -0.0005991200000000 ] - [ 0.0000000000000000, -0.0034408200000000, -0.0001073800000000 ] - [ -0.0011387400000000, -0.0034906900000000, 0.0005991200000000 ] - [ 0.0011387400000000, -0.0034906900000000, 0.0005991200000000 ] - [ 0.0000000000000000, -0.0034408200000000, 0.0001073800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012104200000000, 0.0050730100000000, 0.0012908200000000 ] - [ 0.0012104200000000, 0.0050730100000000, 0.0012908200000000 ] - [ 0.0000000000000000, 0.0055225000000000, -0.0013220700000000 ] - [ 0.0000490800000000, 0.0055664300000000, -0.0018689800000000 ] - [ -0.0000490800000000, 0.0055664300000000, -0.0018689800000000 ] - [ 0.0000000000000000, 0.0055337000000000, -0.0015650400000000 ] - [ -0.0003266200000000, 0.0060389100000000, -0.0020080200000000 ] - [ 0.0003266200000000, 0.0060389100000000, -0.0020080200000000 ] - [ 0.0000000000000000, 0.0056500000000000, -0.0014734800000000 ] - [ 0.0000000000000000, -0.0062420800000000, 0.0008995800000000 ] - [ 0.0002185400000000, -0.0058045100000000, 0.0013417200000000 ] - [ -0.0002185400000000, -0.0058045100000000, 0.0013417200000000 ] - [ 0.0000000000000000, -0.0085262100000000, 0.0059602600000000 ] - [ -0.0002149300000000, -0.0053618000000000, 0.0016960900000000 ] - [ 0.0002149300000000, -0.0053618000000000, 0.0016960900000000 ] - [ 0.0000000000000000, -0.0055133000000000, 0.0010270000000000 ] - [ -0.0000070100000000, -0.0055303600000000, 0.0013163900000000 ] - [ 0.0000070100000000, -0.0055303600000000, 0.0013163900000000 ] - [ 0.0011452900000000, 0.0061005100000000, 0.0041770500000000 ] - [ -0.0011452900000000, 0.0061005100000000, 0.0041770500000000 ] - [ 0.0000000000000000, 0.0056112300000000, 0.0015801900000000 ] - [ 0.0003419100000000, 0.0050895800000000, 0.0009114500000000 ] - [ -0.0003419100000000, 0.0050895800000000, 0.0009114500000000 ] - [ 0.0000000000000000, 0.0054950400000000, 0.0014349100000000 ] - [ -0.0000376300000000, 0.0055769500000000, 0.0010482200000000 ] - [ 0.0000376300000000, 0.0055769500000000, 0.0010482200000000 ] - [ 0.0000000000000000, 0.0056015100000000, 0.0013533300000000 ] - [ 0.0000000000000000, -0.0027681900000000, 0.0029931000000000 ] - [ 0.0002267600000000, -0.0057848700000000, -0.0012228300000000 ] - [ -0.0002267600000000, -0.0057848700000000, -0.0012228300000000 ] - [ 0.0000000000000000, -0.0048768900000000, -0.0020079500000000 ] - [ -0.0002075600000000, -0.0053337500000000, -0.0015813500000000 ] - [ 0.0002075600000000, -0.0053337500000000, -0.0015813500000000 ] - [ 0.0000000000000000, -0.0056214700000000, -0.0018823300000000 ] - [ 0.0000195300000000, -0.0056115100000000, -0.0016096200000000 ] - [ -0.0000195300000000, -0.0056115100000000, -0.0016096200000000 ] - [ 0.0000000000000000, 0.0050475400000000, -0.0003612300000000 ] - [ -0.0000170500000000, 0.0055249100000000, -0.0012732100000000 ] - [ 0.0000170500000000, 0.0055249100000000, -0.0012732100000000 ] - [ 0.0000000000000000, 0.0056294000000000, -0.0019497200000000 ] - [ -0.0000076600000000, 0.0055649800000000, -0.0016133800000000 ] - [ 0.0000076600000000, 0.0055649800000000, -0.0016133800000000 ] - [ 0.0000000000000000, 0.0054397500000000, -0.0019018500000000 ] - [ 0.0000391500000000, 0.0056259900000000, -0.0014959900000000 ] - [ -0.0000391500000000, 0.0056259900000000, -0.0014959900000000 ] - [ -0.0000682000000000, -0.0053903200000000, 0.0011076000000000 ] - [ 0.0000682000000000, -0.0053903200000000, 0.0011076000000000 ] - [ 0.0000000000000000, -0.0056143300000000, 0.0014427400000000 ] - [ 0.0002400500000000, -0.0052764900000000, 0.0023241800000000 ] - [ -0.0002400500000000, -0.0052764900000000, 0.0023241800000000 ] - [ 0.0000000000000000, -0.0055402300000000, 0.0015710800000000 ] - [ -0.0000032400000000, -0.0056084400000000, 0.0009816600000000 ] - [ 0.0000032400000000, -0.0056084400000000, 0.0009816600000000 ] - [ 0.0000000000000000, -0.0055477400000000, 0.0013494800000000 ] - [ 0.0000000000000000, 0.0061010300000000, 0.0025548000000000 ] - [ 0.0000298700000000, 0.0056253200000000, 0.0016495600000000 ] - [ -0.0000298700000000, 0.0056253200000000, 0.0016495600000000 ] - [ 0.0000000000000000, 0.0056933900000000, 0.0010185000000000 ] - [ -0.0000264300000000, 0.0055179600000000, 0.0014256400000000 ] - [ 0.0000264300000000, 0.0055179600000000, 0.0014256400000000 ] - [ 0.0000000000000000, 0.0055099000000000, 0.0009589900000000 ] - [ 0.0000205600000000, 0.0055801900000000, 0.0013007900000000 ] - [ -0.0000205600000000, 0.0055801900000000, 0.0013007900000000 ] - [ -0.0002290600000000, -0.0058602400000000, -0.0005968200000000 ] - [ 0.0002290600000000, -0.0058602400000000, -0.0005968200000000 ] - [ 0.0000000000000000, -0.0055921200000000, -0.0013448300000000 ] - [ 0.0000805200000000, -0.0057447200000000, -0.0018107100000000 ] - [ -0.0000805200000000, -0.0057447200000000, -0.0018107100000000 ] - [ 0.0000000000000000, -0.0055280500000000, -0.0014644500000000 ] - [ 0.0000139100000000, -0.0055371100000000, -0.0019417100000000 ] - [ -0.0000139100000000, -0.0055371100000000, -0.0019417100000000 ] - [ 0.0000000000000000, -0.0055840600000000, -0.0015519800000000 ] - [ 0.0000000000000000, 0.0023388500000000, -0.0205207900000000 ] - [ -0.0000047900000000, 0.0022286200000000, -0.0004034100000000 ] - [ 0.0000047900000000, 0.0022286200000000, -0.0004034100000000 ] - [ 0.0000000000000000, 0.0022026100000000, 0.0006878700000000 ] - [ 0.0001221500000000, 0.0022096700000000, 0.0001299700000000 ] - [ -0.0001221500000000, 0.0022096700000000, 0.0001299700000000 ] - [ 0.0000000000000000, 0.0022378300000000, 0.0006823600000000 ] - [ -0.0001269700000000, 0.0022463000000000, 0.0001297500000000 ] - [ 0.0001269700000000, 0.0022463000000000, 0.0001297500000000 ] - [ 0.0023210400000000, -0.0009588700000000, 0.0017234800000000 ] - [ -0.0023210400000000, -0.0009588700000000, 0.0017234800000000 ] - [ 0.0000000000000000, -0.0022198800000000, -0.0000333600000000 ] - [ -0.0023477800000000, -0.0035102400000000, 0.0017313900000000 ] - [ 0.0023477800000000, -0.0035102400000000, 0.0017313900000000 ] - [ 0.0000000000000000, -0.0022207200000000, -0.0000332900000000 ] - [ -0.0000027600000000, -0.0022285300000000, 0.0001599900000000 ] - [ 0.0000027600000000, -0.0022285300000000, 0.0001599900000000 ] - [ 0.0000000000000000, -0.0022201700000000, 0.0000711800000000 ] - [ -0.0000018200000000, 0.0022274300000000, -0.0001523100000000 ] - [ 0.0000018200000000, 0.0022274300000000, -0.0001523100000000 ] - [ 0.0000000000000000, 0.0022200100000000, -0.0000687700000000 ] - [ -0.0000700400000000, 0.0022522000000000, 0.0000839800000000 ] - [ 0.0000700400000000, 0.0022522000000000, 0.0000839800000000 ] - [ 0.0000000000000000, 0.0022118600000000, 0.0000332800000000 ] - [ 0.0000660900000000, 0.0022038900000000, 0.0000845100000000 ] - [ -0.0000660900000000, 0.0022038900000000, 0.0000845100000000 ] - [ 0.0000000000000000, 0.0022281700000000, 0.0000333800000000 ] - [ 0.0000000000000000, -0.0025233700000000, -0.0000138400000000 ] - [ -0.0000918200000000, -0.0023144900000000, -0.0000432200000000 ] - [ 0.0000918200000000, -0.0023144900000000, -0.0000432200000000 ] - [ 0.0000000000000000, -0.0019161000000000, -0.0000145700000000 ] - [ 0.0000867300000000, -0.0021428500000000, -0.0000435800000000 ] - [ -0.0000867300000000, -0.0021428500000000, -0.0000435800000000 ] - [ 0.0000000000000000, -0.0022207600000000, 0.0001582300000000 ] - [ -0.0000022100000000, -0.0022283000000000, 0.0000894200000000 ] - [ 0.0000022100000000, -0.0022283000000000, 0.0000894200000000 ] - [ -0.0005179700000000, 0.0024799200000000, 0.0004999500000000 ] - [ 0.0005179700000000, 0.0024799200000000, 0.0004999500000000 ] - [ 0.0000000000000000, 0.0034188400000000, -0.0000923600000000 ] - [ -0.0017886900000000, 0.0044790100000000, 0.0004908700000000 ] - [ 0.0017886900000000, 0.0044790100000000, 0.0004908700000000 ] - [ 0.0000000000000000, 0.0034632600000000, -0.0000795900000000 ] - [ -0.0011478600000000, 0.0034734800000000, 0.0006958900000000 ] - [ 0.0011478600000000, 0.0034734800000000, 0.0006958900000000 ] - [ 0.0000000000000000, 0.0034440400000000, 0.0001881800000000 ] - [ 0.0000000000000000, -0.0034444000000000, -0.0036506800000000 ] - [ -0.0011481600000000, -0.0034742600000000, -0.0004321300000000 ] - [ 0.0011481600000000, -0.0034742600000000, -0.0004321300000000 ] - [ 0.0000000000000000, -0.0035377700000000, 0.0007704500000000 ] - [ -0.0011616900000000, -0.0035238700000000, 0.0001998600000000 ] - [ 0.0011616900000000, -0.0035238700000000, 0.0001998600000000 ] - [ 0.0000000000000000, -0.0033543700000000, 0.0007661700000000 ] - [ -0.0011339400000000, -0.0034311400000000, 0.0001986300000000 ] - [ 0.0011339400000000, -0.0034311400000000, 0.0001986300000000 ] - [ 0.0000000000000000, 0.0042943500000000, 0.0000796200000000 ] - [ -0.0011848200000000, 0.0035915400000000, -0.0001111200000000 ] - [ 0.0011848200000000, 0.0035915400000000, -0.0001111200000000 ] - [ 0.0000000000000000, 0.0025730000000000, 0.0000596500000000 ] - [ -0.0011103800000000, 0.0033567000000000, -0.0001164600000000 ] - [ 0.0011103800000000, 0.0033567000000000, -0.0001164600000000 ] - [ 0.0000000000000000, 0.0034399900000000, 0.0007256700000000 ] - [ -0.0011478300000000, 0.0034709700000000, 0.0002631600000000 ] - [ 0.0011478300000000, 0.0034709700000000, 0.0002631600000000 ] - [ -0.0011355700000000, -0.0034837000000000, -0.0037760000000000 ] - [ 0.0011355700000000, -0.0034837000000000, -0.0037760000000000 ] - [ 0.0000000000000000, -0.0034429800000000, -0.0002414800000000 ] - [ -0.0011009700000000, -0.0033441800000000, 0.0007629400000000 ] - [ 0.0011009700000000, -0.0033441800000000, 0.0007629400000000 ] - [ 0.0000000000000000, -0.0034303800000000, 0.0001057400000000 ] - [ -0.0011936400000000, -0.0036032800000000, 0.0007609500000000 ] - [ 0.0011936400000000, -0.0036032800000000, 0.0007609500000000 ] - [ 0.0000000000000000, -0.0034555000000000, 0.0001178000000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004497800000000, 0.0055712500000000, -0.0014788900000000 ] - [ 0.0000438800000000, 0.0057127100000000, -0.0015238600000000 ] - [ 0.0000664400000000, 0.0054379400000000, -0.0013852900000000 ] - [ 0.0000201600000000, 0.0055721300000000, -0.0014706000000000 ] - [ -0.0000057100000000, 0.0056075600000000, -0.0014306600000000 ] - [ 0.0000156200000000, 0.0055433000000000, -0.0014742300000000 ] - [ 0.0189655100000000, 0.0057114500000000, -0.0013421300000000 ] - [ -0.0001833600000000, 0.0055979900000000, -0.0012635500000000 ] - [ -0.0001600200000000, 0.0055509800000000, -0.0016398700000000 ] - [ 0.0000431700000000, -0.0055970900000000, 0.0015221100000000 ] - [ -0.0000105200000000, -0.0055763400000000, 0.0014651200000000 ] - [ 0.0000189300000000, -0.0055490800000000, 0.0013856400000000 ] - [ 0.0000180800000000, -0.0056415000000000, 0.0014833300000000 ] - [ 0.0000060700000000, -0.0055775200000000, 0.0014646200000000 ] - [ -0.0000066200000000, -0.0055061300000000, 0.0014205400000000 ] - [ 0.0000226900000000, -0.0055606200000000, 0.0014489700000000 ] - [ 0.0000047000000000, -0.0055774600000000, 0.0014656800000000 ] - [ -0.0000017800000000, -0.0055878700000000, 0.0014588400000000 ] - [ 0.0189655100000000, 0.0057114500000000, 0.0013421300000000 ] - [ -0.0001833600000000, 0.0055979900000000, 0.0012635500000000 ] - [ -0.0001600200000000, 0.0055509800000000, 0.0016398700000000 ] - [ 0.0000201600000000, 0.0055721300000000, 0.0014706000000000 ] - [ -0.0000057100000000, 0.0056075600000000, 0.0014306600000000 ] - [ 0.0000156200000000, 0.0055433000000000, 0.0014742300000000 ] - [ -0.0004497800000000, 0.0055712500000000, 0.0014788900000000 ] - [ 0.0000438800000000, 0.0057127100000000, 0.0015238600000000 ] - [ 0.0000664400000000, 0.0054379400000000, 0.0013852900000000 ] - [ 0.0000431700000000, -0.0055970900000000, -0.0015221100000000 ] - [ -0.0000105200000000, -0.0055763400000000, -0.0014651200000000 ] - [ 0.0000189300000000, -0.0055490800000000, -0.0013856400000000 ] - [ 0.0000226900000000, -0.0055606200000000, -0.0014489700000000 ] - [ 0.0000047000000000, -0.0055774600000000, -0.0014656800000000 ] - [ -0.0000017800000000, -0.0055878700000000, -0.0014588400000000 ] - [ 0.0000180800000000, -0.0056415000000000, -0.0014833300000000 ] - [ 0.0000060700000000, -0.0055775200000000, -0.0014646200000000 ] - [ -0.0000066200000000, -0.0055061300000000, -0.0014205400000000 ] - [ 0.0000049600000000, 0.0055907700000000, -0.0014532900000000 ] - [ -0.0000041800000000, 0.0055783600000000, -0.0014648600000000 ] - [ -0.0000198600000000, 0.0055611300000000, -0.0014549300000000 ] - [ 0.0000244400000000, 0.0055612600000000, -0.0014642200000000 ] - [ 0.0000036000000000, 0.0055778200000000, -0.0014640700000000 ] - [ -0.0000002600000000, 0.0055903500000000, -0.0014408100000000 ] - [ 0.0000470800000000, 0.0054905000000000, -0.0013596400000000 ] - [ -0.0000104800000000, 0.0055777400000000, -0.0014647100000000 ] - [ 0.0000226400000000, 0.0056557900000000, -0.0015438300000000 ] - [ 0.0195036300000000, -0.0057176000000000, 0.0015808500000000 ] - [ -0.0001934100000000, -0.0055718300000000, 0.0016031000000000 ] - [ -0.0001691900000000, -0.0055752900000000, 0.0013058400000000 ] - [ -0.0004171000000000, -0.0055718400000000, 0.0014508000000000 ] - [ 0.0000129000000000, -0.0056517500000000, 0.0013419200000000 ] - [ 0.0000348500000000, -0.0054975100000000, 0.0015612200000000 ] - [ 0.0000204800000000, -0.0055695800000000, 0.0014581100000000 ] - [ -0.0000082300000000, -0.0056035100000000, 0.0014719200000000 ] - [ 0.0000130700000000, -0.0055463900000000, 0.0014354900000000 ] - [ 0.0000470800000000, 0.0054905000000000, 0.0013596400000000 ] - [ -0.0000104800000000, 0.0055777400000000, 0.0014647100000000 ] - [ 0.0000226400000000, 0.0056557900000000, 0.0015438300000000 ] - [ 0.0000244400000000, 0.0055612600000000, 0.0014642200000000 ] - [ 0.0000036000000000, 0.0055778200000000, 0.0014640700000000 ] - [ -0.0000002600000000, 0.0055903500000000, 0.0014408100000000 ] - [ 0.0000049600000000, 0.0055907700000000, 0.0014532900000000 ] - [ -0.0000041800000000, 0.0055783600000000, 0.0014648600000000 ] - [ -0.0000198600000000, 0.0055611300000000, 0.0014549300000000 ] - [ 0.0195036300000000, -0.0057176000000000, -0.0015808500000000 ] - [ -0.0001934100000000, -0.0055718300000000, -0.0016031000000000 ] - [ -0.0001691900000000, -0.0055752900000000, -0.0013058400000000 ] - [ 0.0000204800000000, -0.0055695800000000, -0.0014581100000000 ] - [ -0.0000082300000000, -0.0056035100000000, -0.0014719200000000 ] - [ 0.0000130700000000, -0.0055463900000000, -0.0014354900000000 ] - [ -0.0004171000000000, -0.0055718400000000, -0.0014508000000000 ] - [ 0.0000129000000000, -0.0056517500000000, -0.0013419200000000 ] - [ 0.0000348500000000, -0.0054975100000000, -0.0015612200000000 ] - [ 0.0002782300000000, 0.0016911000000000, 0.0006390300000000 ] - [ 0.0001032900000000, 0.0022354500000000, 0.0000004700000000 ] - [ 0.0002893900000000, 0.0027443500000000, -0.0006322500000000 ] - [ -0.0000125200000000, 0.0022100900000000, 0.0000000000000000 ] - [ 0.0000395400000000, 0.0022364900000000, 0.0000000000000000 ] - [ 0.0000018600000000, 0.0022328100000000, 0.0000000000000000 ] - [ 0.0002782300000000, 0.0016911000000000, -0.0006390300000000 ] - [ 0.0001032900000000, 0.0022354500000000, -0.0000004700000000 ] - [ 0.0002893900000000, 0.0027443500000000, 0.0006322500000000 ] - [ -0.0004278700000000, -0.0022297700000000, 0.0000000000000000 ] - [ 0.0000545700000000, -0.0023470400000000, 0.0000000000000000 ] - [ 0.0000455900000000, -0.0020936500000000, 0.0000000000000000 ] - [ 0.0000329500000000, -0.0022331500000000, 0.0000002400000000 ] - [ -0.0000013200000000, -0.0022361800000000, -0.0000133800000000 ] - [ -0.0000089700000000, -0.0022027500000000, 0.0000143400000000 ] - [ 0.0000329500000000, -0.0022331500000000, -0.0000002400000000 ] - [ -0.0000013200000000, -0.0022361800000000, 0.0000133800000000 ] - [ -0.0000089700000000, -0.0022027500000000, -0.0000143400000000 ] - [ 0.0002980400000000, 0.0022448400000000, 0.0000064100000000 ] - [ -0.0000006700000000, 0.0022741300000000, 0.0000378600000000 ] - [ -0.0000092900000000, 0.0021681700000000, -0.0000365100000000 ] - [ 0.0000110500000000, 0.0022340600000000, 0.0000000000000000 ] - [ 0.0000113000000000, 0.0022373200000000, 0.0000000000000000 ] - [ 0.0000033800000000, 0.0022036500000000, 0.0000000000000000 ] - [ 0.0002980400000000, 0.0022448400000000, -0.0000064100000000 ] - [ -0.0000006700000000, 0.0022741300000000, -0.0000378600000000 ] - [ -0.0000092900000000, 0.0021681700000000, 0.0000365100000000 ] - [ 0.0036186600000000, 0.0033282500000000, 0.0000000000000000 ] - [ 0.0001767000000000, -0.0022340800000000, 0.0000000000000000 ] - [ 0.0035865500000000, -0.0076901700000000, 0.0000000000000000 ] - [ -0.0000347200000000, -0.0022111800000000, -0.0000455800000000 ] - [ 0.0000561700000000, -0.0022350900000000, 0.0000004600000000 ] - [ -0.0000209000000000, -0.0022295800000000, 0.0000474900000000 ] - [ -0.0000347200000000, -0.0022111800000000, 0.0000455800000000 ] - [ 0.0000561700000000, -0.0022350900000000, -0.0000004600000000 ] - [ -0.0000209000000000, -0.0022295800000000, -0.0000474900000000 ] - [ -0.0821890600000000, 0.0033638500000000, 0.0000000000000000 ] - [ 0.0016597600000000, 0.0034308700000000, 0.0000000000000000 ] - [ -0.0027152300000000, 0.0034526400000000, 0.0000000000000000 ] - [ 0.0001290600000000, 0.0035056700000000, 0.0000052500000000 ] - [ 0.0023218700000000, 0.0034325300000000, 0.0000865800000000 ] - [ -0.0022674500000000, 0.0034550500000000, -0.0000830600000000 ] - [ 0.0001290600000000, 0.0035056700000000, -0.0000052500000000 ] - [ 0.0023218700000000, 0.0034325300000000, -0.0000865800000000 ] - [ -0.0022674500000000, 0.0034550500000000, 0.0000830600000000 ] - [ -0.0022680700000000, -0.0034071400000000, 0.0000207300000000 ] - [ 0.0000036300000000, -0.0035068200000000, 0.0000001900000000 ] - [ 0.0023223200000000, -0.0034792300000000, -0.0000174500000000 ] - [ -0.0022855100000000, -0.0034464400000000, 0.0000000000000000 ] - [ 0.0000069500000000, -0.0035062600000000, 0.0000000000000000 ] - [ 0.0023042900000000, -0.0034394300000000, 0.0000000000000000 ] - [ -0.0022680700000000, -0.0034071400000000, -0.0000207300000000 ] - [ 0.0000036300000000, -0.0035068200000000, -0.0000001900000000 ] - [ 0.0023223200000000, -0.0034792300000000, 0.0000174500000000 ] - [ -0.0022468700000000, 0.0034839600000000, 0.0000000000000000 ] - [ 0.0000065500000000, 0.0035061400000000, 0.0000000000000000 ] - [ 0.0023428500000000, 0.0034044900000000, 0.0000000000000000 ] - [ -0.0022884200000000, 0.0034501300000000, -0.0000190300000000 ] - [ 0.0000065200000000, 0.0035058600000000, 0.0000004900000000 ] - [ 0.0023011200000000, 0.0034361400000000, 0.0000216100000000 ] - [ -0.0022884200000000, 0.0034501300000000, 0.0000190300000000 ] - [ 0.0000065200000000, 0.0035058600000000, -0.0000004900000000 ] - [ 0.0023011200000000, 0.0034361400000000, -0.0000216100000000 ] - [ -0.0004718100000000, -0.0034992300000000, -0.0000598200000000 ] - [ 0.0022687300000000, -0.0034418400000000, 0.0003230000000000 ] - [ -0.0023204900000000, -0.0034443900000000, -0.0003168300000000 ] - [ 0.0000021600000000, -0.0035059200000000, 0.0000000000000000 ] - [ 0.0023057900000000, -0.0034416000000000, 0.0000000000000000 ] - [ -0.0022836900000000, -0.0034441800000000, 0.0000000000000000 ] - [ -0.0004718100000000, -0.0034992300000000, 0.0000598200000000 ] - [ 0.0022687300000000, -0.0034418400000000, -0.0003230000000000 ] - [ -0.0023204900000000, -0.0034443900000000, 0.0003168300000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0081200100000000, -0.0013778700000000 ] - [ 0.0000983100000000, 0.0057247400000000, -0.0014388600000000 ] - [ -0.0000983100000000, 0.0057247400000000, -0.0014388600000000 ] - [ 0.0000000000000000, 0.0057131100000000, -0.0011482000000000 ] - [ -0.0000138400000000, 0.0055797700000000, -0.0014474900000000 ] - [ 0.0000138400000000, 0.0055797700000000, -0.0014474900000000 ] - [ 0.0000000000000000, 0.0882217600000000, 0.0536520200000000 ] - [ 0.0003176400000000, 0.0058429600000000, -0.0014585400000000 ] - [ -0.0003176400000000, 0.0058429600000000, -0.0014585400000000 ] - [ 0.0002925800000000, -0.0062079800000000, 0.0012949800000000 ] - [ 0.0000000000000000, -0.0056349000000000, 0.0014494000000000 ] - [ -0.0002925800000000, -0.0062079800000000, 0.0012949800000000 ] - [ 0.0000151700000000, -0.0057848100000000, 0.0014998500000000 ] - [ 0.0000000000000000, -0.0055972700000000, 0.0014657000000000 ] - [ -0.0000151700000000, -0.0057848100000000, 0.0014998500000000 ] - [ 0.0000008400000000, -0.0055469200000000, 0.0014656900000000 ] - [ 0.0000000000000000, -0.0055803200000000, 0.0014648300000000 ] - [ -0.0000008400000000, -0.0055469200000000, 0.0014656900000000 ] - [ 0.0000000000000000, 0.0882217600000000, -0.0536520200000000 ] - [ 0.0003176400000000, 0.0058429600000000, 0.0014585400000000 ] - [ -0.0003176400000000, 0.0058429600000000, 0.0014585400000000 ] - [ 0.0000000000000000, 0.0057131100000000, 0.0011482000000000 ] - [ -0.0000138400000000, 0.0055797700000000, 0.0014474900000000 ] - [ 0.0000138400000000, 0.0055797700000000, 0.0014474900000000 ] - [ 0.0000000000000000, 0.0081200100000000, 0.0013778700000000 ] - [ 0.0000983100000000, 0.0057247400000000, 0.0014388600000000 ] - [ -0.0000983100000000, 0.0057247400000000, 0.0014388600000000 ] - [ 0.0002925800000000, -0.0062079800000000, -0.0012949800000000 ] - [ 0.0000000000000000, -0.0056349000000000, -0.0014494000000000 ] - [ -0.0002925800000000, -0.0062079800000000, -0.0012949800000000 ] - [ 0.0000008400000000, -0.0055469200000000, -0.0014656900000000 ] - [ 0.0000000000000000, -0.0055803200000000, -0.0014648300000000 ] - [ -0.0000008400000000, -0.0055469200000000, -0.0014656900000000 ] - [ 0.0000151700000000, -0.0057848100000000, -0.0014998500000000 ] - [ 0.0000000000000000, -0.0055972700000000, -0.0014657000000000 ] - [ -0.0000151700000000, -0.0057848100000000, -0.0014998500000000 ] - [ -0.0000485300000000, 0.0054416700000000, -0.0014567000000000 ] - [ 0.0000000000000000, 0.0055491500000000, -0.0014749300000000 ] - [ 0.0000485300000000, 0.0054416700000000, -0.0014567000000000 ] - [ 0.0000182100000000, 0.0055691600000000, -0.0014738000000000 ] - [ 0.0000000000000000, 0.0055777100000000, -0.0014643700000000 ] - [ -0.0000182100000000, 0.0055691600000000, -0.0014738000000000 ] - [ -0.0000989500000000, 0.0048450900000000, -0.0013118900000000 ] - [ 0.0000000000000000, 0.0055151600000000, -0.0014641400000000 ] - [ 0.0000989500000000, 0.0048450900000000, -0.0013118900000000 ] - [ 0.0000000000000000, 0.0801489600000000, -0.0558059500000000 ] - [ -0.0004297700000000, -0.0052106400000000, 0.0015887600000000 ] - [ 0.0004297700000000, -0.0052106400000000, 0.0015887600000000 ] - [ 0.0000000000000000, -0.0034903500000000, 0.0012259700000000 ] - [ -0.0000644400000000, -0.0055149200000000, 0.0014324800000000 ] - [ 0.0000644400000000, -0.0055149200000000, 0.0014324800000000 ] - [ 0.0000000000000000, -0.0055071300000000, 0.0012045400000000 ] - [ -0.0000158700000000, -0.0055673900000000, 0.0014461800000000 ] - [ 0.0000158700000000, -0.0055673900000000, 0.0014461800000000 ] - [ -0.0000989500000000, 0.0048450900000000, 0.0013118900000000 ] - [ 0.0000000000000000, 0.0055151600000000, 0.0014641400000000 ] - [ 0.0000989500000000, 0.0048450900000000, 0.0013118900000000 ] - [ 0.0000182100000000, 0.0055691600000000, 0.0014738000000000 ] - [ 0.0000000000000000, 0.0055777100000000, 0.0014643700000000 ] - [ -0.0000182100000000, 0.0055691600000000, 0.0014738000000000 ] - [ -0.0000485300000000, 0.0054416700000000, 0.0014567000000000 ] - [ 0.0000000000000000, 0.0055491500000000, 0.0014749300000000 ] - [ 0.0000485300000000, 0.0054416700000000, 0.0014567000000000 ] - [ 0.0000000000000000, 0.0801489600000000, 0.0558059500000000 ] - [ -0.0004297700000000, -0.0052106400000000, -0.0015887600000000 ] - [ 0.0004297700000000, -0.0052106400000000, -0.0015887600000000 ] - [ 0.0000000000000000, -0.0055071300000000, -0.0012045400000000 ] - [ -0.0000158700000000, -0.0055673900000000, -0.0014461800000000 ] - [ 0.0000158700000000, -0.0055673900000000, -0.0014461800000000 ] - [ 0.0000000000000000, -0.0034903500000000, -0.0012259700000000 ] - [ -0.0000644400000000, -0.0055149200000000, -0.0014324800000000 ] - [ 0.0000644400000000, -0.0055149200000000, -0.0014324800000000 ] - [ -0.0006560000000000, 0.0025783300000000, -0.0009864900000000 ] - [ 0.0000000000000000, 0.0022230700000000, -0.0000236500000000 ] - [ 0.0006560000000000, 0.0025783300000000, -0.0009864900000000 ] - [ 0.0000306000000000, 0.0022127500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022354700000000, 0.0000000000000000 ] - [ -0.0000306000000000, 0.0022127500000000, 0.0000000000000000 ] - [ -0.0006560000000000, 0.0025783300000000, 0.0009864900000000 ] - [ 0.0000000000000000, 0.0022230700000000, 0.0000236500000000 ] - [ 0.0006560000000000, 0.0025783300000000, 0.0009864900000000 ] - [ 0.0000000000000000, 0.0028613100000000, 0.0000000000000000 ] - [ -0.0002685700000000, -0.0020720500000000, 0.0000000000000000 ] - [ 0.0002685700000000, -0.0020720500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022705700000000, -0.0000943700000000 ] - [ -0.0000213300000000, -0.0022058700000000, -0.0000460600000000 ] - [ 0.0000213300000000, -0.0022058700000000, -0.0000460600000000 ] - [ 0.0000000000000000, -0.0022705700000000, 0.0000943700000000 ] - [ -0.0000213300000000, -0.0022058700000000, 0.0000460600000000 ] - [ 0.0000213300000000, -0.0022058700000000, 0.0000460600000000 ] - [ 0.0000000000000000, 0.0033808000000000, 0.0008775000000000 ] - [ 0.0001382900000000, 0.0023251400000000, 0.0001198600000000 ] - [ -0.0001382900000000, 0.0023251400000000, 0.0001198600000000 ] - [ 0.0000000000000000, 0.0022130200000000, 0.0000000000000000 ] - [ -0.0000009400000000, 0.0022252500000000, 0.0000000000000000 ] - [ 0.0000009400000000, 0.0022252500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0033808000000000, -0.0008775000000000 ] - [ 0.0001382900000000, 0.0023251400000000, -0.0001198600000000 ] - [ -0.0001382900000000, 0.0023251400000000, -0.0001198600000000 ] - [ 0.0057135700000000, 0.0022852300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022341200000000, 0.0000000000000000 ] - [ -0.0057135700000000, 0.0022852300000000, 0.0000000000000000 ] - [ -0.0000116400000000, -0.0022040300000000, 0.0001287500000000 ] - [ 0.0000000000000000, -0.0022328400000000, 0.0000163800000000 ] - [ 0.0000116400000000, -0.0022040300000000, 0.0001287500000000 ] - [ -0.0000116400000000, -0.0022040300000000, -0.0001287500000000 ] - [ 0.0000000000000000, -0.0022328400000000, -0.0000163800000000 ] - [ 0.0000116400000000, -0.0022040300000000, -0.0001287500000000 ] - [ 0.0000000000000000, -0.3360366900000000, 0.0000000000000000 ] - [ 0.0022970700000000, 0.0029567200000000, 0.0000000000000000 ] - [ -0.0022970700000000, 0.0029567200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021730100000000, -0.0000374400000000 ] - [ 0.0023054000000000, 0.0034127000000000, -0.0000016200000000 ] - [ -0.0023054000000000, 0.0034127000000000, -0.0000016200000000 ] - [ 0.0000000000000000, 0.0021730100000000, 0.0000374400000000 ] - [ 0.0023054000000000, 0.0034127000000000, 0.0000016200000000 ] - [ -0.0023054000000000, 0.0034127000000000, 0.0000016200000000 ] - [ -0.0022595200000000, -0.0031996500000000, -0.0000434000000000 ] - [ 0.0000000000000000, -0.0034576700000000, -0.0000048400000000 ] - [ 0.0022595200000000, -0.0031996500000000, -0.0000434000000000 ] - [ -0.0022981500000000, -0.0034648100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035045500000000, 0.0000000000000000 ] - [ 0.0022981500000000, -0.0034648100000000, 0.0000000000000000 ] - [ -0.0022595200000000, -0.0031996500000000, 0.0000434000000000 ] - [ 0.0000000000000000, -0.0034576700000000, 0.0000048400000000 ] - [ 0.0022595200000000, -0.0031996500000000, 0.0000434000000000 ] - [ -0.0023315400000000, 0.0039518800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0035802100000000, 0.0000000000000000 ] - [ 0.0023315400000000, 0.0039518800000000, 0.0000000000000000 ] - [ -0.0023022700000000, 0.0034586500000000, -0.0000154200000000 ] - [ 0.0000000000000000, 0.0035198500000000, 0.0000048100000000 ] - [ 0.0023022700000000, 0.0034586500000000, -0.0000154200000000 ] - [ -0.0023022700000000, 0.0034586500000000, 0.0000154200000000 ] - [ 0.0000000000000000, 0.0035198500000000, -0.0000048100000000 ] - [ 0.0023022700000000, 0.0034586500000000, 0.0000154200000000 ] - [ 0.0000000000000000, -0.0133986100000000, 0.0005043300000000 ] - [ 0.0022958100000000, -0.0037073300000000, 0.0000703800000000 ] - [ -0.0022958100000000, -0.0037073300000000, 0.0000703800000000 ] - [ 0.0000000000000000, -0.0029072000000000, 0.0000000000000000 ] - [ 0.0022961600000000, -0.0034288800000000, 0.0000000000000000 ] - [ -0.0022961600000000, -0.0034288800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0133986100000000, -0.0005043300000000 ] - [ 0.0022958100000000, -0.0037073300000000, -0.0000703800000000 ] - [ -0.0022958100000000, -0.0037073300000000, -0.0000703800000000 ]- atom: 109 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0030028900000000, -0.0015315400000000 ] - [ -0.0001189100000000, 0.0054289700000000, -0.0014732000000000 ] - [ 0.0001189100000000, 0.0054289700000000, -0.0014732000000000 ] - [ 0.0000000000000000, 0.0054283300000000, -0.0018067900000000 ] - [ -0.0000059400000000, 0.0055753000000000, -0.0014591200000000 ] - [ 0.0000059400000000, 0.0055753000000000, -0.0014591200000000 ] - [ 0.0000000000000000, -0.0796380800000000, -0.0594495100000000 ] - [ -0.0003429100000000, 0.0053053400000000, -0.0014437300000000 ] - [ 0.0003429100000000, 0.0053053400000000, -0.0014437300000000 ] - [ -0.0002755200000000, -0.0049203800000000, 0.0016209000000000 ] - [ 0.0000000000000000, -0.0055060000000000, 0.0014791000000000 ] - [ 0.0002755200000000, -0.0049203800000000, 0.0016209000000000 ] - [ 0.0000108400000000, -0.0053567700000000, 0.0013998300000000 ] - [ 0.0000000000000000, -0.0055515300000000, 0.0014681400000000 ] - [ -0.0000108400000000, -0.0053567700000000, 0.0013998300000000 ] - [ 0.0000250000000000, -0.0055941700000000, 0.0014438800000000 ] - [ 0.0000000000000000, -0.0055713200000000, 0.0014629900000000 ] - [ -0.0000250000000000, -0.0055941700000000, 0.0014438800000000 ] - [ 0.0000000000000000, -0.0796380800000000, 0.0594495100000000 ] - [ -0.0003429100000000, 0.0053053400000000, 0.0014437300000000 ] - [ 0.0003429100000000, 0.0053053400000000, 0.0014437300000000 ] - [ 0.0000000000000000, 0.0054283300000000, 0.0018067900000000 ] - [ -0.0000059400000000, 0.0055753000000000, 0.0014591200000000 ] - [ 0.0000059400000000, 0.0055753000000000, 0.0014591200000000 ] - [ 0.0000000000000000, 0.0030028900000000, 0.0015315400000000 ] - [ -0.0001189100000000, 0.0054289700000000, 0.0014732000000000 ] - [ 0.0001189100000000, 0.0054289700000000, 0.0014732000000000 ] - [ -0.0002755200000000, -0.0049203800000000, -0.0016209000000000 ] - [ 0.0000000000000000, -0.0055060000000000, -0.0014791000000000 ] - [ 0.0002755200000000, -0.0049203800000000, -0.0016209000000000 ] - [ 0.0000250000000000, -0.0055941700000000, -0.0014438800000000 ] - [ 0.0000000000000000, -0.0055713200000000, -0.0014629900000000 ] - [ -0.0000250000000000, -0.0055941700000000, -0.0014438800000000 ] - [ 0.0000108400000000, -0.0053567700000000, -0.0013998300000000 ] - [ 0.0000000000000000, -0.0055515300000000, -0.0014681400000000 ] - [ -0.0000108400000000, -0.0053567700000000, -0.0013998300000000 ] - [ 0.0000735000000000, 0.0057177700000000, -0.0014593000000000 ] - [ 0.0000000000000000, 0.0056150400000000, -0.0014525100000000 ] - [ -0.0000735000000000, 0.0057177700000000, -0.0014593000000000 ] - [ 0.0000070300000000, 0.0055889800000000, -0.0014321800000000 ] - [ 0.0000000000000000, 0.0055892500000000, -0.0014686900000000 ] - [ -0.0000070300000000, 0.0055889800000000, -0.0014321800000000 ] - [ 0.0001191200000000, 0.0062940400000000, -0.0015864300000000 ] - [ 0.0000000000000000, 0.0056427100000000, -0.0014707200000000 ] - [ -0.0001191200000000, 0.0062940400000000, -0.0015864300000000 ] - [ 0.0000000000000000, -0.0882967400000000, 0.0557778300000000 ] - [ 0.0004004800000000, -0.0059166900000000, 0.0013249700000000 ] - [ -0.0004004800000000, -0.0059166900000000, 0.0013249700000000 ] - [ 0.0000000000000000, -0.0076121200000000, 0.0017532600000000 ] - [ 0.0000444600000000, -0.0056216300000000, 0.0014693100000000 ] - [ -0.0000444600000000, -0.0056216300000000, 0.0014693100000000 ] - [ 0.0000000000000000, -0.0056101200000000, 0.0016985500000000 ] - [ -0.0000036200000000, -0.0055718000000000, 0.0014619800000000 ] - [ 0.0000036200000000, -0.0055718000000000, 0.0014619800000000 ] - [ 0.0001191200000000, 0.0062940400000000, 0.0015864300000000 ] - [ 0.0000000000000000, 0.0056427100000000, 0.0014707200000000 ] - [ -0.0001191200000000, 0.0062940400000000, 0.0015864300000000 ] - [ 0.0000070300000000, 0.0055889800000000, 0.0014321800000000 ] - [ 0.0000000000000000, 0.0055892500000000, 0.0014686900000000 ] - [ -0.0000070300000000, 0.0055889800000000, 0.0014321800000000 ] - [ 0.0000735000000000, 0.0057177700000000, 0.0014593000000000 ] - [ 0.0000000000000000, 0.0056150400000000, 0.0014525100000000 ] - [ -0.0000735000000000, 0.0057177700000000, 0.0014593000000000 ] - [ 0.0000000000000000, -0.0882967400000000, -0.0557778300000000 ] - [ 0.0004004800000000, -0.0059166900000000, -0.0013249700000000 ] - [ -0.0004004800000000, -0.0059166900000000, -0.0013249700000000 ] - [ 0.0000000000000000, -0.0056101200000000, -0.0016985500000000 ] - [ -0.0000036200000000, -0.0055718000000000, -0.0014619800000000 ] - [ 0.0000036200000000, -0.0055718000000000, -0.0014619800000000 ] - [ 0.0000000000000000, -0.0076121200000000, -0.0017532600000000 ] - [ 0.0000444600000000, -0.0056216300000000, -0.0014693100000000 ] - [ -0.0000444600000000, -0.0056216300000000, -0.0014693100000000 ] - [ 0.0006517500000000, 0.0018669200000000, 0.0010088900000000 ] - [ 0.0000000000000000, 0.0022567700000000, 0.0000256700000000 ] - [ -0.0006517500000000, 0.0018669200000000, 0.0010088900000000 ] - [ -0.0000487600000000, 0.0022408000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022453200000000, 0.0000000000000000 ] - [ 0.0000487600000000, 0.0022408000000000, 0.0000000000000000 ] - [ 0.0006517500000000, 0.0018669200000000, -0.0010088900000000 ] - [ 0.0000000000000000, 0.0022567700000000, -0.0000256700000000 ] - [ -0.0006517500000000, 0.0018669200000000, -0.0010088900000000 ] - [ 0.0000000000000000, -0.0073972800000000, 0.0000000000000000 ] - [ 0.0002807000000000, -0.0023606100000000, 0.0000000000000000 ] - [ -0.0002807000000000, -0.0023606100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021787400000000, 0.0000966900000000 ] - [ 0.0000288200000000, -0.0022248100000000, 0.0000484000000000 ] - [ -0.0000288200000000, -0.0022248100000000, 0.0000484000000000 ] - [ 0.0000000000000000, -0.0021787400000000, -0.0000966900000000 ] - [ 0.0000288200000000, -0.0022248100000000, -0.0000484000000000 ] - [ -0.0000288200000000, -0.0022248100000000, -0.0000484000000000 ] - [ 0.0000000000000000, 0.0011224400000000, -0.0008451700000000 ] - [ -0.0001282900000000, 0.0021225300000000, -0.0001155900000000 ] - [ 0.0001282900000000, 0.0021225300000000, -0.0001155900000000 ] - [ 0.0000000000000000, 0.0022573300000000, 0.0000000000000000 ] - [ 0.0000077200000000, 0.0022208800000000, 0.0000000000000000 ] - [ -0.0000077200000000, 0.0022208800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011224400000000, 0.0008451700000000 ] - [ -0.0001282900000000, 0.0021225300000000, 0.0001155900000000 ] - [ 0.0001282900000000, 0.0021225300000000, 0.0001155900000000 ] - [ -0.0056159700000000, -0.0066564700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022295400000000, 0.0000000000000000 ] - [ 0.0056159700000000, -0.0066564700000000, 0.0000000000000000 ] - [ -0.0000102400000000, -0.0022353900000000, -0.0001267000000000 ] - [ 0.0000000000000000, -0.0022320100000000, -0.0000142200000000 ] - [ 0.0000102400000000, -0.0022353900000000, -0.0001267000000000 ] - [ -0.0000102400000000, -0.0022353900000000, 0.0001267000000000 ] - [ 0.0000000000000000, -0.0022320100000000, 0.0000142200000000 ] - [ 0.0000102400000000, -0.0022353900000000, 0.0001267000000000 ] - [ 0.0000000000000000, 0.3410018300000000, 0.0000000000000000 ] - [ 0.0022779800000000, 0.0039327500000000, 0.0000000000000000 ] - [ -0.0022779800000000, 0.0039327500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0048343700000000, 0.0000460000000000 ] - [ 0.0022829100000000, 0.0034802500000000, 0.0000089600000000 ] - [ -0.0022829100000000, 0.0034802500000000, 0.0000089600000000 ] - [ 0.0000000000000000, 0.0048343700000000, -0.0000460000000000 ] - [ 0.0022829100000000, 0.0034802500000000, -0.0000089600000000 ] - [ -0.0022829100000000, 0.0034802500000000, -0.0000089600000000 ] - [ -0.0023325300000000, -0.0036807000000000, 0.0000567600000000 ] - [ 0.0000000000000000, -0.0035454800000000, 0.0000046800000000 ] - [ 0.0023325300000000, -0.0036807000000000, 0.0000567600000000 ] - [ -0.0022915100000000, -0.0034130700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035027900000000, 0.0000000000000000 ] - [ 0.0022915100000000, -0.0034130700000000, 0.0000000000000000 ] - [ -0.0023325300000000, -0.0036807000000000, -0.0000567600000000 ] - [ 0.0000000000000000, -0.0035454800000000, -0.0000046800000000 ] - [ 0.0023325300000000, -0.0036807000000000, -0.0000567600000000 ] - [ -0.0022560800000000, 0.0029396200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034440200000000, 0.0000000000000000 ] - [ 0.0022560800000000, 0.0029396200000000, 0.0000000000000000 ] - [ -0.0022874600000000, 0.0034327300000000, 0.0000234300000000 ] - [ 0.0000000000000000, 0.0034977900000000, -0.0000052500000000 ] - [ 0.0022874600000000, 0.0034327300000000, 0.0000234300000000 ] - [ -0.0022874600000000, 0.0034327300000000, -0.0000234300000000 ] - [ 0.0000000000000000, 0.0034977900000000, 0.0000052500000000 ] - [ 0.0022874600000000, 0.0034327300000000, -0.0000234300000000 ] - [ 0.0000000000000000, 0.0064019000000000, -0.0008172400000000 ] - [ 0.0022930400000000, -0.0031699800000000, -0.0000587300000000 ] - [ -0.0022930400000000, -0.0031699800000000, -0.0000587300000000 ] - [ 0.0000000000000000, -0.0041078400000000, 0.0000000000000000 ] - [ 0.0022931000000000, -0.0034497900000000, 0.0000000000000000 ] - [ -0.0022931000000000, -0.0034497900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0064019000000000, 0.0008172400000000 ] - [ 0.0022930400000000, -0.0031699800000000, 0.0000587300000000 ] - [ -0.0022930400000000, -0.0031699800000000, 0.0000587300000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0077787500000000, -0.0073218800000000 ] - [ -0.0005149700000000, 0.0052215400000000, -0.0016514500000000 ] - [ 0.0005149700000000, 0.0052215400000000, -0.0016514500000000 ] - [ 0.0000000000000000, 0.0051376200000000, -0.0057796900000000 ] - [ 0.0000769100000000, 0.0056366100000000, -0.0020075200000000 ] - [ -0.0000769100000000, 0.0056366100000000, -0.0020075200000000 ] - [ 0.0000000000000000, 0.0532006100000000, 0.0833220700000000 ] - [ 0.0005923100000000, 0.0058981500000000, -0.0007399600000000 ] - [ -0.0005923100000000, 0.0058981500000000, -0.0007399600000000 ] - [ 0.0001740700000000, -0.0064343700000000, 0.0023917600000000 ] - [ 0.0000000000000000, -0.0056774700000000, 0.0016746400000000 ] - [ -0.0001740700000000, -0.0064343700000000, 0.0023917600000000 ] - [ -0.0002339600000000, -0.0047069600000000, 0.0011911700000000 ] - [ 0.0000000000000000, -0.0054148700000000, 0.0014474500000000 ] - [ 0.0002339600000000, -0.0047069600000000, 0.0011911700000000 ] - [ 0.0001635500000000, -0.0057447600000000, 0.0007640300000000 ] - [ 0.0000000000000000, -0.0056467500000000, 0.0012645900000000 ] - [ -0.0001635500000000, -0.0057447600000000, 0.0007640300000000 ] - [ 0.0000000000000000, -0.0454824100000000, 0.0900041000000000 ] - [ -0.0006140900000000, 0.0052499100000000, 0.0021680800000000 ] - [ 0.0006140900000000, 0.0052499100000000, 0.0021680800000000 ] - [ 0.0000000000000000, 0.0060128400000000, -0.0028551800000000 ] - [ -0.0000996900000000, 0.0055103800000000, 0.0008986000000000 ] - [ 0.0000996900000000, 0.0055103800000000, 0.0008986000000000 ] - [ 0.0000000000000000, 0.0033642800000000, -0.0044173900000000 ] - [ 0.0004915500000000, 0.0059253400000000, 0.0012534600000000 ] - [ -0.0004915500000000, 0.0059253400000000, 0.0012534600000000 ] - [ -0.0001514000000000, -0.0047154700000000, -0.0005143300000000 ] - [ 0.0000000000000000, -0.0054797400000000, -0.0012559200000000 ] - [ 0.0001514000000000, -0.0047154700000000, -0.0005143300000000 ] - [ -0.0001407400000000, -0.0054074000000000, -0.0021426200000000 ] - [ 0.0000000000000000, -0.0055146200000000, -0.0016646800000000 ] - [ 0.0001407400000000, -0.0054074000000000, -0.0021426200000000 ] - [ 0.0002568800000000, -0.0064435000000000, -0.0017177100000000 ] - [ 0.0000000000000000, -0.0057435400000000, -0.0014843300000000 ] - [ -0.0002568800000000, -0.0064435000000000, -0.0017177100000000 ] - [ -0.0003718100000000, 0.0048607100000000, -0.0015993600000000 ] - [ 0.0000000000000000, 0.0054302300000000, -0.0014748100000000 ] - [ 0.0003718100000000, 0.0048607100000000, -0.0015993600000000 ] - [ 0.0000561500000000, 0.0058404900000000, -0.0021879100000000 ] - [ 0.0000000000000000, 0.0056511500000000, -0.0016672500000000 ] - [ -0.0000561500000000, 0.0058404900000000, -0.0021879100000000 ] - [ 0.0003747800000000, 0.0061728500000000, -0.0005726000000000 ] - [ 0.0000000000000000, 0.0056592900000000, -0.0012612300000000 ] - [ -0.0003747800000000, 0.0061728500000000, -0.0005726000000000 ] - [ 0.0000000000000000, -0.0558696900000000, 0.0847262800000000 ] - [ 0.0004069200000000, -0.0057494300000000, 0.0021750500000000 ] - [ -0.0004069200000000, -0.0057494300000000, 0.0021750500000000 ] - [ 0.0000000000000000, -0.0074669300000000, -0.0049988300000000 ] - [ -0.0003991800000000, -0.0053436400000000, 0.0013228300000000 ] - [ 0.0003991800000000, -0.0053436400000000, 0.0013228300000000 ] - [ 0.0000000000000000, -0.0047986300000000, -0.0028644200000000 ] - [ 0.0001464100000000, -0.0056667800000000, 0.0008694100000000 ] - [ -0.0001464100000000, -0.0056667800000000, 0.0008694100000000 ] - [ -0.0003518200000000, 0.0049805600000000, 0.0023340400000000 ] - [ 0.0000000000000000, 0.0054989200000000, 0.0016677400000000 ] - [ 0.0003518200000000, 0.0049805600000000, 0.0023340400000000 ] - [ -0.0000330300000000, 0.0053122500000000, 0.0007176200000000 ] - [ 0.0000000000000000, 0.0055109900000000, 0.0012627100000000 ] - [ 0.0000330300000000, 0.0053122500000000, 0.0007176200000000 ] - [ 0.0003949200000000, 0.0062909000000000, 0.0013036900000000 ] - [ 0.0000000000000000, 0.0057292300000000, 0.0014526600000000 ] - [ -0.0003949200000000, 0.0062909000000000, 0.0013036900000000 ] - [ 0.0000000000000000, 0.0481066100000000, 0.0850926400000000 ] - [ -0.0004282500000000, -0.0053978600000000, -0.0007289500000000 ] - [ 0.0004282500000000, -0.0053978600000000, -0.0007289500000000 ] - [ 0.0000000000000000, -0.0063506700000000, -0.0058001700000000 ] - [ -0.0001694000000000, -0.0054786000000000, -0.0020365700000000 ] - [ 0.0001694000000000, -0.0054786000000000, -0.0020365700000000 ] - [ 0.0000000000000000, -0.0036773100000000, -0.0079428500000000 ] - [ 0.0003758900000000, -0.0058025400000000, -0.0015842500000000 ] - [ -0.0003758900000000, -0.0058025400000000, -0.0015842500000000 ] - [ 0.0023503200000000, 0.0004736700000000, 0.0004912000000000 ] - [ 0.0000000000000000, 0.0020981800000000, -0.0000888300000000 ] - [ -0.0023503200000000, 0.0004736700000000, 0.0004912000000000 ] - [ -0.0000042000000000, 0.0022201000000000, 0.0006995200000000 ] - [ 0.0000000000000000, 0.0022360700000000, 0.0001826700000000 ] - [ 0.0000042000000000, 0.0022201000000000, 0.0006995200000000 ] - [ -0.0023531600000000, 0.0039605400000000, 0.0004911000000000 ] - [ 0.0000000000000000, 0.0023741900000000, -0.0000883000000000 ] - [ 0.0023531600000000, 0.0039605400000000, 0.0004911000000000 ] - [ 0.0000000000000000, -0.0022214900000000, -0.0036558600000000 ] - [ 0.0000042000000000, -0.0022183900000000, -0.0004321500000000 ] - [ -0.0000042000000000, -0.0022183900000000, -0.0004321500000000 ] - [ 0.0000000000000000, -0.0032830500000000, 0.0007633700000000 ] - [ 0.0002188800000000, -0.0023339100000000, 0.0002001200000000 ] - [ -0.0002188800000000, -0.0023339100000000, 0.0002001200000000 ] - [ 0.0000000000000000, -0.0011901000000000, 0.0007623000000000 ] - [ -0.0002097600000000, -0.0021037100000000, 0.0002001600000000 ] - [ 0.0002097600000000, -0.0021037100000000, 0.0002001600000000 ] - [ 0.0000000000000000, 0.0043743300000000, 0.0000690100000000 ] - [ 0.0002760100000000, 0.0023790000000000, -0.0001203700000000 ] - [ -0.0002760100000000, 0.0023790000000000, -0.0001203700000000 ] - [ 0.0000000000000000, 0.0022354000000000, 0.0007267900000000 ] - [ 0.0000046100000000, 0.0022191400000000, 0.0002546600000000 ] - [ -0.0000046100000000, 0.0022191400000000, 0.0002546600000000 ] - [ 0.0000000000000000, 0.0000970100000000, 0.0000704000000000 ] - [ -0.0002674800000000, 0.0020587900000000, -0.0001194500000000 ] - [ 0.0002674800000000, 0.0020587900000000, -0.0001194500000000 ] - [ -0.0000135700000000, -0.0022314700000000, -0.0037778000000000 ] - [ 0.0000000000000000, -0.0022359000000000, -0.0002447800000000 ] - [ 0.0000135700000000, -0.0022314700000000, -0.0037778000000000 ] - [ 0.0009951000000000, -0.0016212900000000, 0.0007546800000000 ] - [ 0.0000000000000000, -0.0021301800000000, 0.0001094900000000 ] - [ -0.0009951000000000, -0.0016212900000000, 0.0007546800000000 ] - [ -0.0010013800000000, -0.0028172200000000, 0.0007544400000000 ] - [ 0.0000000000000000, -0.0023414300000000, 0.0001095200000000 ] - [ 0.0010013800000000, -0.0028172200000000, 0.0007544400000000 ] - [ 0.0000000000000000, 0.0035142600000000, -0.4088604400000000 ] - [ 0.0022828400000000, 0.0034435900000000, -0.0016391200000000 ] - [ -0.0022828400000000, 0.0034435900000000, -0.0016391200000000 ] - [ 0.0000000000000000, 0.0035446700000000, 0.0081164900000000 ] - [ 0.0023796300000000, 0.0034493000000000, 0.0007034900000000 ] - [ -0.0023796300000000, 0.0034493000000000, 0.0007034900000000 ] - [ 0.0000000000000000, 0.0034627600000000, 0.0080781100000000 ] - [ 0.0022102700000000, 0.0034380700000000, 0.0007046400000000 ] - [ -0.0022102700000000, 0.0034380700000000, 0.0007046400000000 ] - [ -0.0022761300000000, -0.0034954100000000, -0.0005482600000000 ] - [ 0.0000000000000000, -0.0035126100000000, -0.0001770100000000 ] - [ 0.0022761300000000, -0.0034954100000000, -0.0005482600000000 ] - [ -0.0022949200000000, -0.0034428300000000, 0.0011766800000000 ] - [ 0.0000000000000000, -0.0035060700000000, 0.0003463700000000 ] - [ 0.0022949200000000, -0.0034428300000000, 0.0011766800000000 ] - [ -0.0023144800000000, -0.0033901200000000, -0.0005473700000000 ] - [ 0.0000000000000000, -0.0034993300000000, -0.0001770500000000 ] - [ 0.0023144800000000, -0.0033901200000000, -0.0005473700000000 ] - [ -0.0022949100000000, 0.0034431600000000, -0.0016644100000000 ] - [ 0.0000000000000000, 0.0035068500000000, -0.0003829600000000 ] - [ 0.0022949100000000, 0.0034431600000000, -0.0016644100000000 ] - [ -0.0023154800000000, 0.0034628600000000, 0.0007768900000000 ] - [ 0.0000000000000000, 0.0035028500000000, 0.0001844700000000 ] - [ 0.0023154800000000, 0.0034628600000000, 0.0007768900000000 ] - [ -0.0022744300000000, 0.0034232100000000, 0.0007779500000000 ] - [ 0.0000000000000000, 0.0035096400000000, 0.0001852600000000 ] - [ 0.0022744300000000, 0.0034232100000000, 0.0007779500000000 ] - [ 0.0000000000000000, -0.0028317600000000, 0.0442149900000000 ] - [ 0.0026146700000000, -0.0033769900000000, -0.0003836100000000 ] - [ -0.0026146700000000, -0.0033769900000000, -0.0003836100000000 ] - [ 0.0000000000000000, -0.0035048900000000, 0.0065638500000000 ] - [ 0.0022948400000000, -0.0034425200000000, 0.0009979500000000 ] - [ -0.0022948400000000, -0.0034425200000000, 0.0009979500000000 ] - [ 0.0000000000000000, -0.0041534100000000, 0.0435109900000000 ] - [ 0.0019741600000000, -0.0035078800000000, -0.0003800100000000 ] - [ -0.0019741600000000, -0.0035078800000000, -0.0003800100000000 ]