# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97ff8373-33e8-47c7-ac63-b212b3030adf/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 K3Na(SO4)2 / P-3m1 (164) / materials id 22457](https://mdr.nims.go.jp/datasets/39c2c471-9535-406b-a6e6-948b6dba1b80) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.693861890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.846930950000000, 4.931029050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.346727070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.191233290000000, 0.808766710000000, 0.804632020000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.191233290000000, 0.382466590000000, 0.804632020000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.617533410000000, 0.808766710000000, 0.804632020000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.382466590000000, 0.191233290000000, 0.195367980000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.808766710000000, 0.617533410000000, 0.195367980000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.808766710000000, 0.191233290000000, 0.195367980000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466718160000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533281840000000 ] mass: 15.999400 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.267067180000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732932820000000 ] mass: 32.065000 - symbol: K # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.175965870000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.824034130000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.175627723207737, 0.101398713292541, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.202797426228913, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136115033330073 ] # c*unit_cell: lattice: - [ 5.693861890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.846930950000000, 4.931029050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.346727070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.191233290000000, 0.808766710000000, 0.804632020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.191233290000000, 0.382466590000000, 0.804632020000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.617533410000000, 0.808766710000000, 0.804632020000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.382466590000000, 0.191233290000000, 0.195367980000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.808766710000000, 0.617533410000000, 0.195367980000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.808766710000000, 0.191233290000000, 0.195367980000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466718160000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533281840000000 ] mass: 15.999400 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.267067180000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732932820000000 ] mass: 32.065000 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.175965870000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.824034130000000 ] mass: 39.098300 reduced_to: 14supercell: lattice: - [ 11.387723780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.693861900000000, 9.862058100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.693454140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.095616645000000, 0.404383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.595616645000000, 0.404383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.095616645000000, 0.904383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.595616645000000, 0.904383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.095616645000000, 0.404383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.595616645000000, 0.404383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.095616645000000, 0.904383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.595616645000000, 0.904383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.095616645000000, 0.191233295000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.595616645000000, 0.191233295000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.095616645000000, 0.691233295000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.595616645000000, 0.691233295000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.095616645000000, 0.191233295000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.595616645000000, 0.191233295000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.095616645000000, 0.691233295000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.595616645000000, 0.691233295000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.308766705000000, 0.404383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.808766705000000, 0.404383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.308766705000000, 0.904383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.808766705000000, 0.904383355000000, 0.402316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.308766705000000, 0.404383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.808766705000000, 0.404383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.308766705000000, 0.904383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.808766705000000, 0.904383355000000, 0.902316010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.191233295000000, 0.095616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.691233295000000, 0.095616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.191233295000000, 0.595616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.691233295000000, 0.595616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.191233295000000, 0.095616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.691233295000000, 0.095616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.191233295000000, 0.595616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.691233295000000, 0.595616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.404383355000000, 0.308766705000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.904383355000000, 0.308766705000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.404383355000000, 0.808766705000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.904383355000000, 0.808766705000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.404383355000000, 0.308766705000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.904383355000000, 0.308766705000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.404383355000000, 0.808766705000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.904383355000000, 0.808766705000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.404383355000000, 0.095616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.904383355000000, 0.095616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.404383355000000, 0.595616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.904383355000000, 0.595616645000000, 0.097683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.404383355000000, 0.095616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.904383355000000, 0.095616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.404383355000000, 0.595616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.904383355000000, 0.595616645000000, 0.597683990000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.233359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.233359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.233359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.233359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.733359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.733359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.733359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.733359080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.266640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.266640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.266640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.266640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.766640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.766640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.766640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.766640920000000 ] mass: 15.999400 reduced_to: 57 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.133533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.133533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.133533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.133533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.633533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.633533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.633533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.633533590000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.366466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.366466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.366466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.366466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.866466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.866466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.866466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.866466410000000 ] mass: 32.065000 reduced_to: 81 - symbol: K # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.087982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.087982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.087982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.087982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.587982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.587982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.587982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.587982935000000 ] mass: 39.098300 reduced_to: 89 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.412017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.412017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.412017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.412017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.912017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.912017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.912017065000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.912017065000000 ] mass: 39.098300 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.774130540000000, 0.412375160000000, 0.319107950000000 ] - [ 0.412375160000000, -1.297960720000000, -0.184237060000000 ] - [ 0.316243980000000, -0.182583550000000, -1.174393820000000 ]- # 2 (O) - [ -1.059875810550328, -0.000000001043757, -0.000000000194662 ] - [ 0.000000001679221, -2.012215449449672, 0.368474120984308 ] - [ 0.000000002091094, 0.365167095736784, -1.174393820000000 ]- # 3 (O) - [ -1.774130539449672, -0.412375161592219, -0.319107949805338 ] - [ -0.412375159043244, -1.297960720550328, -0.184237060984308 ] - [ -0.316243982091094, -0.182583545736784, -1.174393820000000 ]- # 4 (O) - [ -1.774130539449672, -0.412375161592219, -0.319107949805338 ] - [ -0.412375159043244, -1.297960720550328, -0.184237060984308 ] - [ -0.316243982091094, -0.182583545736784, -1.174393820000000 ]- # 5 (O) - [ -1.059875810550328, -0.000000001043757, -0.000000000194662 ] - [ 0.000000001679221, -2.012215449449672, 0.368474120984308 ] - [ 0.000000002091094, 0.365167095736784, -1.174393820000000 ]- # 6 (O) - [ -1.774130540000000, 0.412375160000000, 0.319107950000000 ] - [ 0.412375160000000, -1.297960720000000, -0.184237060000000 ] - [ 0.316243980000000, -0.182583550000000, -1.174393820000000 ]- # 7 (O) - [ -0.890920680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.890920680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127613430000000 ]- # 8 (O) - [ -0.890920680000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.890920680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.127613430000000 ]- # 9 (Na) - [ 1.270617720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.270617710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200263900000000 ]- # 10 (S) - [ 3.070687190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070687190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.211383470000000 ]- # 11 (S) - [ 3.070687190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.070687190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.211383470000001 ]- # 12 (K) - [ 1.156643830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.156643820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.281775090000000 ]- # 13 (K) - [ 1.272835400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.272835400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115008790000000 ]- # 14 (K) - [ 1.156643830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.156643820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.281775090000000 ]dielectric_constant: - [ 2.338883290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.338883280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.379806910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3178520900000000, 0.1390299100000000, 0.1066688200000000 ] - [ 0.0056485400000000, -0.0007609000000000, -0.0006682000000000 ] - [ 0.0018159400000000, -0.0029658400000000, -0.0003563900000000 ] - [ -0.0009413400000000, 0.0017008000000000, 0.0003811400000000 ] - [ -0.0004406700000000, 0.0001755500000000, -0.0002931900000000 ] - [ 0.0001561800000000, 0.0000496800000000, -0.0003053200000000 ] - [ -0.0000864800000000, -0.0000921100000000, -0.0002563200000000 ] - [ -0.0001389700000000, 0.0001585700000000, -0.0002310300000000 ] - [ -0.0000949200000000, -0.0180736500000000, -0.0031297800000000 ] - [ 0.0022174000000000, 0.0006775100000000, 0.0000091000000000 ] - [ 0.0009974300000000, -0.0062226800000000, 0.0009843400000000 ] - [ 0.0001456000000000, 0.0018869500000000, -0.0002742000000000 ] - [ -0.0001683200000000, -0.0001511200000000, -0.0003760000000000 ] - [ 0.0001642700000000, -0.0000936000000000, -0.0002614700000000 ] - [ -0.0000259700000000, -0.0003617700000000, -0.0001667200000000 ] - [ 0.0000188800000000, -0.0000081100000000, -0.0002714800000000 ] - [ 0.0489956300000000, -0.0098712900000000, -0.0070655800000000 ] - [ 0.0083633300000000, 0.0019719100000000, 0.0013779300000000 ] - [ -0.0002922600000000, -0.0016257100000000, -0.0001848900000000 ] - [ -0.0002914100000000, 0.0007699300000000, 0.0001615600000000 ] - [ -0.0000492400000000, 0.0000862700000000, -0.0004186900000000 ] - [ 0.0003462500000000, 0.0001510900000000, -0.0001704200000000 ] - [ 0.0001166100000000, -0.0000445700000000, -0.0002562300000000 ] - [ 0.0001152400000000, 0.0001223700000000, -0.0002282400000000 ] - [ -0.0000007500000000, -0.0005695700000000, -0.0006668500000000 ] - [ -0.0000019400000000, 0.0001744600000000, 0.0006190500000000 ] - [ -0.0011250300000000, -0.0001751200000000, 0.0001699900000000 ] - [ 0.0006120500000000, 0.0001242800000000, 0.0000914700000000 ] - [ 0.0002524500000000, -0.0005227100000000, 0.0009223900000000 ] - [ 0.0002598500000000, 0.0010218200000000, -0.0003068900000000 ] - [ -0.0025301200000000, -0.0015621000000000, -0.0016113400000000 ] - [ 0.0007057900000000, 0.0000470800000000, 0.0002797300000000 ] - [ 0.0004933800000000, 0.0001069200000000, -0.0006847500000000 ] - [ -0.0004225600000000, 0.0005810800000000, 0.0007480400000000 ] - [ -0.0001512000000000, 0.0004774400000000, -0.0000625000000000 ] - [ 0.0001898500000000, -0.0003679700000000, 0.0001415600000000 ] - [ 0.0006759800000000, -0.0007879500000000, 0.0014350800000000 ] - [ 0.0007329000000000, 0.0034280000000000, -0.0033115800000000 ] - [ -0.0006615100000000, -0.0000136500000000, 0.0000921000000000 ] - [ 0.0002992700000000, -0.0002816800000000, 0.0001687700000000 ] - [ 0.0012144300000000, -0.0006748600000000, -0.0007104400000000 ] - [ -0.0010906900000000, 0.0002615800000000, 0.0005245400000000 ] - [ -0.0004933800000000, 0.0006105100000000, -0.0000940000000000 ] - [ 0.0011152100000000, -0.0006499900000000, 0.0004658700000000 ] - [ 0.0010318000000000, -0.0006617700000000, 0.0001447000000000 ] - [ -0.0011488100000000, 0.0011035800000000, 0.0000875400000000 ] - [ -0.0015001700000000, 0.0009059400000000, 0.0011107600000000 ] - [ 0.0014969800000000, -0.0009009800000000, -0.0006733300000000 ] - [ 0.0010380600000000, -0.0007206600000000, -0.0027327700000000 ] - [ -0.0006286600000000, 0.0008501700000000, 0.0010275600000000 ] - [ -0.0009207500000000, 0.0004597700000000, -0.0010719100000000 ] - [ 0.0006268700000000, -0.0003074900000000, -0.0006764600000000 ] - [ 0.0001875100000000, -0.0002938900000000, -0.0002548000000000 ] - [ -0.0002429200000000, 0.0010023400000000, -0.0025148800000000 ] - [ -0.0008778700000000, -0.0000899400000000, -0.0014847200000000 ] - [ 0.0003758200000000, -0.0001557900000000, -0.0013302300000000 ] - [ -0.0004346200000000, -0.0091594600000000, -0.0127989300000000 ] - [ 0.0019294200000000, 0.0003809200000000, 0.0020614000000000 ] - [ 0.0002133100000000, -0.0014363100000000, 0.0018220900000000 ] - [ -0.0002387300000000, 0.0005581100000000, 0.0010251400000000 ] - [ -0.0002379800000000, 0.0000357300000000, 0.0007588300000000 ] - [ 0.0002391200000000, 0.0000149800000000, 0.0006661700000000 ] - [ 0.0000176100000000, -0.0001592900000000, 0.0007753500000000 ] - [ -0.0000155100000000, 0.0001120000000000, 0.0007329300000000 ] - [ 0.0002038100000000, 0.0002035500000000, 0.0002504000000000 ] - [ -0.0002051400000000, -0.0000023100000000, 0.0001425800000000 ] - [ 0.0001750700000000, 0.0000156200000000, -0.0001441400000000 ] - [ -0.0001727900000000, -0.0002186000000000, 0.0003361100000000 ] - [ 0.0006314600000000, 0.0016808900000000, -0.0015531900000000 ] - [ -0.0004947300000000, -0.0001902600000000, 0.0000317900000000 ] - [ 0.0021126000000000, -0.0001302800000000, -0.0009761900000000 ] - [ -0.0028167100000000, -0.0020794500000000, -0.0028044400000000 ] - [ -0.0013566000000000, 0.0008951700000000, 0.0028721600000000 ] - [ 0.0012782100000000, -0.0008007700000000, -0.0020642300000000 ] - [ 0.0014640500000000, -0.0006957900000000, 0.0005335200000000 ] - [ -0.0015559900000000, 0.0007053300000000, -0.0003321600000000 ] - [ -0.0011830500000000, 0.0016011200000000, -0.0010201600000000 ] - [ 0.0009100600000000, -0.0051101200000000, 0.0023537000000000 ] - [ 0.0043606800000000, 0.0003815200000000, 0.0005523900000000 ] - [ -0.0019083100000000, 0.0007926400000000, 0.0006004100000000 ] - [ 0.2559443000000000, -0.1004083400000000, -0.0773759800000000 ] - [ -0.0096453600000000, -0.0020034700000000, -0.0018915400000000 ] - [ -0.0009366400000000, 0.0068464500000000, -0.0014080000000000 ] - [ 0.0013834200000000, -0.0029560400000000, -0.0002546200000000 ] - [ 0.0004790300000000, -0.0000844700000000, 0.0004442400000000 ] - [ -0.0004852300000000, -0.0000559000000000, 0.0003187800000000 ] - [ -0.0000292000000000, 0.0003552100000000, 0.0001647900000000 ] - [ 0.0000324700000000, -0.0002098700000000, 0.0003222300000000 ] - [ 0.0006333700000000, -0.0002200900000000, 0.0018522800000000 ] - [ -0.0005195500000000, -0.0001431400000000, -0.0002760900000000 ] - [ 0.0000201400000000, 0.0004328200000000, -0.0002149800000000 ] - [ -0.0000193700000000, -0.0001655500000000, 0.0000496200000000 ] - [ 0.0034779100000000, -0.0006855900000000, -0.0009161500000000 ] - [ -0.0011945400000000, -0.0000905200000000, 0.0002755000000000 ] - [ -0.0001300200000000, 0.0007709100000000, 0.0001530500000000 ] - [ 0.0000409700000000, -0.0004433000000000, -0.0002597800000000 ] - [ 0.0004509100000000, 0.0019641500000000, 0.0009720100000000 ] - [ -0.0003113800000000, -0.0001488200000000, -0.0003011900000000 ] - [ 0.0002921600000000, 0.0006977400000000, -0.0028357100000000 ] - [ -0.0022345000000000, -0.0015471500000000, 0.0020586200000000 ] - [ 0.0003014300000000, 0.0000718400000000, 0.0000599400000000 ] - [ -0.0002901800000000, -0.0000104900000000, 0.0001501100000000 ] - [ 0.0000157000000000, 0.0002059000000000, 0.0006298000000000 ] - [ -0.0000829400000000, -0.0002121100000000, -0.0001190100000000 ] - [ -0.0031924700000000, 0.0026630300000000, -0.0003933500000000 ] - [ 0.0014129900000000, -0.0023840800000000, -0.0004290200000000 ] - [ 0.0045268300000000, 0.0008441800000000, -0.0002126100000000 ] - [ -0.0010853200000000, 0.0005935900000000, 0.0000029400000000 ] - [ -0.0000890300000000, 0.0000419700000000, 0.0003039600000000 ] - [ 0.0000894400000000, -0.0000046000000000, 0.0003248300000000 ] - [ 0.0000410200000000, -0.0000699300000000, 0.0002936800000000 ] - [ -0.0000431300000000, 0.0000326700000000, 0.0001796700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.3045644800000000, -0.1304511600000000, -0.1007047700000000 ] - [ -0.0059683200000000, 0.0009457000000000, 0.0004798900000000 ] - [ -0.0021478600000000, 0.0031598600000000, 0.0001681300000000 ] - [ 0.0006051200000000, -0.0015162100000000, -0.0005669300000000 ] - [ 0.0001164200000000, 0.0000120400000000, 0.0001039200000000 ] - [ -0.0004849700000000, 0.0001380900000000, 0.0001171400000000 ] - [ -0.0002368600000000, 0.0002798300000000, 0.0000655300000000 ] - [ -0.0001882300000000, 0.0000287100000000, 0.0000428100000000 ] - [ -0.0001053400000000, 0.0175667600000000, 0.0029064700000000 ] - [ -0.0022235300000000, -0.0010824000000000, -0.0001938400000000 ] - [ -0.0009998300000000, 0.0058432600000000, -0.0011726000000000 ] - [ -0.0001534700000000, -0.0022651700000000, 0.0000856700000000 ] - [ 0.0001633200000000, -0.0002360100000000, 0.0001863300000000 ] - [ -0.0001701800000000, -0.0002977700000000, 0.0000736200000000 ] - [ 0.0000220900000000, -0.0000224300000000, -0.0000242000000000 ] - [ -0.0000260200000000, -0.0003788700000000, 0.0000825100000000 ] - [ -0.0470176400000000, 0.0098999100000000, 0.0067585300000000 ] - [ -0.0080512700000000, -0.0017696200000000, -0.0015596700000000 ] - [ 0.0006308700000000, 0.0018207500000000, -0.0000020400000000 ] - [ 0.0006321900000000, -0.0005658900000000, -0.0003467300000000 ] - [ 0.0003840500000000, 0.0001134900000000, 0.0002315200000000 ] - [ -0.0000121300000000, 0.0000467000000000, -0.0000168300000000 ] - [ 0.0002175600000000, 0.0002433200000000, 0.0000680300000000 ] - [ 0.0002150400000000, 0.0000750500000000, 0.0000398800000000 ] - [ -0.0003316400000000, 0.0003729500000000, 0.0008564600000000 ] - [ -0.0003304700000000, -0.0003732900000000, -0.0004330500000000 ] - [ 0.0007992700000000, -0.0000223800000000, 0.0000237600000000 ] - [ -0.0009429400000000, -0.0003199000000000, 0.0000947100000000 ] - [ -0.0005967800000000, 0.0003209000000000, -0.0007377700000000 ] - [ -0.0005865700000000, -0.0012209400000000, 0.0004980000000000 ] - [ 0.0021895400000000, 0.0013444900000000, 0.0017801500000000 ] - [ -0.0010405200000000, -0.0002442900000000, -0.0000904200000000 ] - [ -0.0004895500000000, 0.0002797600000000, 0.0008738700000000 ] - [ 0.0004312900000000, -0.0001907000000000, -0.0005624600000000 ] - [ 0.0001576700000000, -0.0000968400000000, 0.0002590000000000 ] - [ -0.0001841900000000, 0.0007587900000000, 0.0000465100000000 ] - [ -0.0006734200000000, 0.0011680300000000, -0.0012362100000000 ] - [ -0.0007185600000000, -0.0030426600000000, 0.0035077500000000 ] - [ 0.0006632700000000, 0.0003969900000000, 0.0000940500000000 ] - [ -0.0002940500000000, 0.0006766600000000, 0.0000185200000000 ] - [ -0.0008888200000000, 0.0004873200000000, 0.0009004300000000 ] - [ 0.0014222600000000, -0.0004499500000000, -0.0003378200000000 ] - [ 0.0008150300000000, -0.0007978400000000, 0.0002881100000000 ] - [ -0.0007909200000000, 0.0004647700000000, -0.0002789500000000 ] - [ -0.0007048700000000, 0.0004687600000000, 0.0000450500000000 ] - [ 0.0014873500000000, -0.0012923200000000, 0.0000967600000000 ] - [ 0.0018176500000000, -0.0010974100000000, -0.0009241900000000 ] - [ -0.0011689300000000, 0.0007141200000000, 0.0008637500000000 ] - [ -0.0010443300000000, 0.0007211800000000, 0.0007084000000000 ] - [ 0.0006320000000000, -0.0008523600000000, -0.0030554800000000 ] - [ 0.0009167300000000, -0.0004669600000000, -0.0009320100000000 ] - [ -0.0006265200000000, 0.0003109400000000, -0.0013527500000000 ] - [ -0.0001892100000000, 0.0002902100000000, -0.0017640900000000 ] - [ 0.0002461300000000, -0.0010047100000000, 0.0004926100000000 ] - [ 0.0008725400000000, 0.0000883000000000, -0.0005409400000000 ] - [ -0.0003764500000000, 0.0001571000000000, -0.0006876000000000 ] - [ 0.0002378200000000, 0.0090854200000000, 0.0147250400000000 ] - [ -0.0019286700000000, -0.0003865100000000, -0.0000511700000000 ] - [ -0.0002118600000000, 0.0014369900000000, 0.0001998800000000 ] - [ 0.0002393900000000, -0.0005558900000000, 0.0009938100000000 ] - [ 0.0002392800000000, -0.0000355100000000, 0.0012550400000000 ] - [ -0.0002393500000000, -0.0000164500000000, 0.0013569500000000 ] - [ -0.0000157000000000, 0.0001597800000000, 0.0012494100000000 ] - [ 0.0000145300000000, -0.0001127400000000, 0.0012908400000000 ] - [ -0.0002045500000000, -0.0002052800000000, -0.0002503900000000 ] - [ 0.0002050400000000, 0.0000034600000000, -0.0001430300000000 ] - [ -0.0001773000000000, -0.0000169000000000, 0.0001459500000000 ] - [ 0.0001745500000000, 0.0002177900000000, -0.0003358400000000 ] - [ -0.0006336600000000, -0.0016923200000000, 0.0015569900000000 ] - [ 0.0004952200000000, 0.0001967200000000, -0.0000345300000000 ] - [ -0.0023413200000000, 0.0002978600000000, 0.0012176600000000 ] - [ 0.0028071400000000, 0.0020600200000000, 0.0027764500000000 ] - [ 0.0013596000000000, -0.0008979900000000, -0.0025577400000000 ] - [ -0.0012829300000000, 0.0007988700000000, 0.0023884000000000 ] - [ -0.0014660600000000, 0.0006966500000000, -0.0002439300000000 ] - [ 0.0015571600000000, -0.0007131000000000, 0.0006543700000000 ] - [ 0.0011942900000000, -0.0015865000000000, 0.0013337000000000 ] - [ -0.0009264800000000, 0.0051120300000000, -0.0020362900000000 ] - [ -0.0043369400000000, -0.0003664700000000, -0.0002192500000000 ] - [ 0.0019094800000000, -0.0008004400000000, -0.0002858300000000 ] - [ -0.2438926200000000, 0.0922803800000000, 0.0709381000000000 ] - [ 0.0096410300000000, 0.0020243500000000, 0.0015852800000000 ] - [ 0.0009344900000000, -0.0068451600000000, 0.0010885000000000 ] - [ -0.0013816500000000, 0.0029453600000000, -0.0000607800000000 ] - [ -0.0004820700000000, 0.0000834000000000, -0.0007541400000000 ] - [ 0.0004859500000000, 0.0000584200000000, -0.0006365600000000 ] - [ 0.0000254200000000, -0.0003576400000000, -0.0004807200000000 ] - [ -0.0000301400000000, 0.0002105000000000, -0.0006378200000000 ] - [ -0.0006344700000000, 0.0002185400000000, -0.0020455700000000 ] - [ 0.0005208500000000, 0.0001437200000000, 0.0000949000000000 ] - [ -0.0000210000000000, -0.0004339900000000, 0.0000314900000000 ] - [ 0.0000218200000000, 0.0001650900000000, -0.0002328000000000 ] - [ -0.0034569900000000, 0.0006744500000000, 0.0007676100000000 ] - [ 0.0011946500000000, 0.0000913700000000, -0.0004658600000000 ] - [ 0.0001281400000000, -0.0007710500000000, -0.0003374800000000 ] - [ -0.0000376100000000, 0.0004428000000000, 0.0000735500000000 ] - [ -0.0004531000000000, -0.0019723800000000, -0.0009755500000000 ] - [ 0.0003124900000000, 0.0001535100000000, 0.0003033100000000 ] - [ -0.0003541700000000, -0.0006707700000000, 0.0027693100000000 ] - [ 0.0022367700000000, 0.0015408500000000, -0.0020372800000000 ] - [ -0.0003009300000000, -0.0000740900000000, -0.0000595000000000 ] - [ 0.0002898900000000, 0.0000119100000000, -0.0001495200000000 ] - [ -0.0000191100000000, -0.0002061800000000, -0.0006293400000000 ] - [ 0.0000860500000000, 0.0002113500000000, 0.0001188600000000 ] - [ 0.0031935400000000, -0.0026393000000000, 0.0005781800000000 ] - [ -0.0014915800000000, 0.0022838600000000, 0.0006169100000000 ] - [ -0.0045064600000000, -0.0007850300000000, 0.0003982300000000 ] - [ 0.0010844500000000, -0.0006003500000000, 0.0001801900000000 ] - [ 0.0000899500000000, -0.0000421300000000, -0.0001200800000000 ] - [ -0.0000911100000000, 0.0000045400000000, -0.0001397500000000 ] - [ -0.0000412900000000, 0.0000707000000000, -0.0001096100000000 ] - [ 0.0000427100000000, -0.0000331800000000, 0.0000049600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.1025875100000000, -0.0592289200000000, -0.1191553200000000 ] - [ -0.0007482600000000, 0.0000670300000000, -0.0006072100000000 ] - [ -0.0004321800000000, 0.0006144900000000, -0.0006072100000000 ] - [ 0.0003134900000000, -0.0001809900000000, -0.0008148400000000 ] - [ -0.0003613600000000, 0.0002086300000000, 0.0009629200000000 ] - [ -0.0003716200000000, 0.0001566700000000, 0.0004165800000000 ] - [ -0.0003215000000000, 0.0002435000000000, 0.0004165800000000 ] - [ -0.0002967000000000, 0.0001713000000000, 0.0004396800000000 ] - [ 0.0037983600000000, -0.0058341200000000, -0.0169703000000000 ] - [ -0.0004407000000000, -0.0001516100000000, -0.0007274600000000 ] - [ -0.0003952900000000, 0.0012870200000000, -0.0015802800000000 ] - [ 0.0001904300000000, -0.0001935100000000, -0.0007261600000000 ] - [ 0.0000415000000000, -0.0005463400000000, 0.0009343200000000 ] - [ -0.0000461300000000, -0.0003697200000000, 0.0004256600000000 ] - [ 0.0000022000000000, -0.0002741700000000, 0.0004253000000000 ] - [ -0.0000073900000000, -0.0003828900000000, 0.0004275100000000 ] - [ 0.0069516700000000, -0.0003724200000000, -0.0169703000000000 ] - [ -0.0013122400000000, -0.0003011800000000, -0.0015802800000000 ] - [ -0.0000890500000000, 0.0004574600000000, -0.0007274600000000 ] - [ 0.0002628000000000, -0.0000681600000000, -0.0007261600000000 ] - [ 0.0004938900000000, 0.0002372300000000, 0.0009343200000000 ] - [ 0.0002385400000000, 0.0001351800000000, 0.0004253000000000 ] - [ 0.0002971300000000, 0.0002248100000000, 0.0004256600000000 ] - [ 0.0003278900000000, 0.0001978500000000, 0.0004275100000000 ] - [ -0.0006856400000000, 0.0003913000000000, 0.0006610000000000 ] - [ 0.0005942400000000, 0.0003598800000000, 0.0006584900000000 ] - [ -0.0002401000000000, -0.0008132300000000, 0.0006509400000000 ] - [ -0.0001625900000000, -0.0001533500000000, 0.0001655300000000 ] - [ 0.0002351400000000, -0.0003322600000000, 0.0000669300000000 ] - [ -0.0009987900000000, -0.0011675600000000, 0.0000703100000000 ] - [ 0.0015381400000000, 0.0028757000000000, 0.0029323700000000 ] - [ -0.0003531700000000, -0.0000788900000000, 0.0001113200000000 ] - [ -0.0006816900000000, 0.0003981300000000, 0.0006610000000000 ] - [ 0.0005842300000000, 0.0006145400000000, 0.0006509400000000 ] - [ -0.0000145400000000, -0.0006945700000000, 0.0006584900000000 ] - [ 0.0000515100000000, 0.0002174800000000, 0.0001655300000000 ] - [ 0.0004053200000000, -0.0000375100000000, 0.0000669300000000 ] - [ -0.0017213600000000, -0.0027699200000000, 0.0029323700000000 ] - [ 0.0005117400000000, 0.0014487600000000, 0.0000703100000000 ] - [ -0.0001082700000000, 0.0003452900000000, 0.0001113200000000 ] - [ -0.0006439500000000, 0.0003717900000000, 0.0006873800000000 ] - [ 0.0005938700000000, 0.0003740700000000, 0.0005956300000000 ] - [ -0.0000270200000000, -0.0007013400000000, 0.0005956300000000 ] - [ 0.0005308500000000, -0.0003064900000000, 0.0002869700000000 ] - [ 0.0002142000000000, -0.0001236700000000, 0.0000939300000000 ] - [ 0.0001591500000000, -0.0012781000000000, 0.0004547400000000 ] - [ 0.0011864400000000, 0.0005012200000000, 0.0004547400000000 ] - [ -0.0006112700000000, 0.0003529200000000, 0.0004562600000000 ] - [ -0.0012145600000000, 0.0007012200000000, -0.0005117800000000 ] - [ 0.0009094900000000, 0.0007851200000000, -0.0005591700000000 ] - [ -0.0002251900000000, -0.0011802100000000, -0.0005591700000000 ] - [ 0.0000971400000000, -0.0000560800000000, -0.0012991700000000 ] - [ 0.0000587200000000, -0.0000339000000000, -0.0005720400000000 ] - [ -0.0000176200000000, -0.0008202800000000, 0.0006768700000000 ] - [ 0.0007015700000000, 0.0004254000000000, 0.0006768700000000 ] - [ -0.0001580500000000, 0.0000912500000000, -0.0004901100000000 ] - [ -0.0363825700000000, 0.0210054900000000, 0.0250772900000000 ] - [ -0.0001762200000000, -0.0000926500000000, -0.0004384900000000 ] - [ -0.0000078700000000, 0.0001989300000000, -0.0004384900000000 ] - [ 0.0000501900000000, -0.0000289800000000, -0.0001107100000000 ] - [ 0.0001037400000000, -0.0000599000000000, 0.0031088200000000 ] - [ -0.0001090200000000, 0.0000163900000000, 0.0019122200000000 ] - [ -0.0000687100000000, 0.0000862200000000, 0.0019122200000000 ] - [ 0.0000668600000000, -0.0000386000000000, 0.0019412900000000 ] - [ -0.0000296300000000, -0.0002561500000000, -0.0006286500000000 ] - [ 0.0000218200000000, -0.0000126000000000, -0.0005413200000000 ] - [ -0.0001996200000000, 0.0001152500000000, -0.0007104800000000 ] - [ 0.0002070200000000, 0.0001537400000000, -0.0006286500000000 ] - [ -0.0003191200000000, 0.0001197400000000, 0.0006236900000000 ] - [ 0.0002042600000000, -0.0001179300000000, 0.0004602900000000 ] - [ -0.0012525100000000, 0.0007231300000000, 0.0034193000000000 ] - [ -0.0002632600000000, 0.0002165000000000, 0.0006236900000000 ] - [ 0.0016995000000000, -0.0009812100000000, -0.0014402400000000 ] - [ -0.0013773800000000, -0.0010271400000000, -0.0012428300000000 ] - [ 0.0002008400000000, 0.0017064100000000, -0.0012428300000000 ] - [ -0.0003300300000000, 0.0001905400000000, 0.0005090600000000 ] - [ -0.0004472300000000, 0.0002582100000000, -0.0005117700000000 ] - [ 0.0007182400000000, 0.0045057900000000, -0.0022274900000000 ] - [ -0.0035430100000000, -0.0028749100000000, -0.0022274900000000 ] - [ 0.0007961200000000, -0.0004596400000000, -0.0005418900000000 ] - [ -0.0714838600000000, 0.0412712300000000, 0.1185429200000000 ] - [ 0.0013667700000000, 0.0004328100000000, 0.0020993200000000 ] - [ 0.0003085600000000, -0.0014000600000000, 0.0020993200000000 ] - [ -0.0005592000000000, 0.0003228500000000, 0.0017340600000000 ] - [ -0.0001399500000000, 0.0000808000000000, -0.0030666900000000 ] - [ 0.0001342800000000, 0.0000254600000000, -0.0015421800000000 ] - [ 0.0000450900000000, -0.0001290200000000, -0.0015421800000000 ] - [ -0.0000478100000000, 0.0000276000000000, -0.0016276500000000 ] - [ -0.0001421900000000, 0.0000820900000000, -0.0034793300000000 ] - [ -0.0000231700000000, 0.0000926800000000, -0.0002975700000000 ] - [ -0.0000918500000000, -0.0000262800000000, -0.0002975700000000 ] - [ 0.0000984700000000, -0.0000568500000000, -0.0002829700000000 ] - [ -0.0017894300000000, 0.0010331300000000, -0.0019092200000000 ] - [ 0.0005397300000000, -0.0000393700000000, -0.0000724600000000 ] - [ 0.0003039600000000, -0.0004477400000000, -0.0000724600000000 ] - [ -0.0002145600000000, 0.0001238800000000, 0.0000167700000000 ] - [ -0.0000806000000000, -0.0017461400000000, 0.0005123500000000 ] - [ 0.0000476400000000, -0.0000275100000000, 0.0005662200000000 ] - [ -0.0006522800000000, 0.0003765900000000, 0.0025976600000000 ] - [ 0.0014719000000000, 0.0009428700000000, 0.0005123500000000 ] - [ -0.0001567600000000, 0.0001684100000000, -0.0004765900000000 ] - [ 0.0001466200000000, -0.0000846500000000, -0.0004856700000000 ] - [ 0.0002917900000000, -0.0001684700000000, -0.0009313500000000 ] - [ -0.0002242300000000, 0.0000515500000000, -0.0004765900000000 ] - [ 0.0005268100000000, -0.0003041500000000, 0.0010149800000000 ] - [ 0.0000844400000000, 0.0008439600000000, 0.0024114200000000 ] - [ -0.0006886700000000, -0.0004951100000000, 0.0024114200000000 ] - [ 0.0001736500000000, -0.0001002500000000, 0.0006311100000000 ] - [ 0.0000469700000000, -0.0000271200000000, -0.0005463600000000 ] - [ -0.0000450000000000, -0.0000290000000000, -0.0007170900000000 ] - [ 0.0000026200000000, 0.0000534800000000, -0.0007170900000000 ] - [ -0.0000031100000000, 0.0000017900000000, -0.0003550700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.1046552600000000, 0.0604227400000000, 0.1193144900000000 ] - [ 0.0003991400000000, 0.0001237400000000, 0.0004194600000000 ] - [ 0.0000924100000000, -0.0004075400000000, 0.0004194600000000 ] - [ -0.0006356900000000, 0.0003670200000000, 0.0006243600000000 ] - [ 0.0000351700000000, -0.0000203000000000, -0.0011501900000000 ] - [ 0.0000498200000000, 0.0000292700000000, -0.0006089200000000 ] - [ -0.0000004400000000, -0.0000577800000000, -0.0006089200000000 ] - [ -0.0000238100000000, 0.0000137500000000, -0.0006307400000000 ] - [ -0.0039899900000000, 0.0056328100000000, 0.0168323600000000 ] - [ 0.0004275300000000, -0.0002380200000000, 0.0005374600000000 ] - [ 0.0003860400000000, -0.0016543100000000, 0.0013812400000000 ] - [ -0.0001957900000000, -0.0002051800000000, 0.0005385600000000 ] - [ -0.0000463600000000, 0.0001537100000000, -0.0011202300000000 ] - [ 0.0000393700000000, -0.0000114900000000, -0.0006177800000000 ] - [ -0.0000088100000000, -0.0001041600000000, -0.0006174900000000 ] - [ 0.0000031400000000, -0.0000027800000000, -0.0006163500000000 ] - [ -0.0068731500000000, 0.0006390300000000, 0.0168323600000000 ] - [ 0.0016257000000000, 0.0004928300000000, 0.0013812400000000 ] - [ 0.0004199000000000, -0.0002512400000000, 0.0005374600000000 ] - [ 0.0000798000000000, 0.0002721500000000, 0.0005385600000000 ] - [ -0.0001563000000000, -0.0000367100000000, -0.0011202300000000 ] - [ 0.0000858000000000, 0.0000597100000000, -0.0006174900000000 ] - [ 0.0000296300000000, -0.0000283500000000, -0.0006177800000000 ] - [ 0.0000039800000000, -0.0000013300000000, -0.0006163500000000 ] - [ 0.0003665400000000, -0.0005872900000000, -0.0004620200000000 ] - [ -0.0009296900000000, -0.0005602600000000, -0.0004644100000000 ] - [ -0.0000940400000000, 0.0006158600000000, -0.0004577700000000 ] - [ -0.0001659500000000, -0.0000417000000000, 0.0000299300000000 ] - [ -0.0005702800000000, 0.0001293800000000, 0.0001127200000000 ] - [ 0.0006591000000000, 0.0009575800000000, 0.0001159700000000 ] - [ -0.0018547300000000, -0.0030409000000000, -0.0027131100000000 ] - [ 0.0000160000000000, -0.0001198600000000, 0.0000766200000000 ] - [ 0.0006918700000000, -0.0000237900000000, -0.0004620200000000 ] - [ -0.0005803700000000, -0.0002264900000000, -0.0004577700000000 ] - [ 0.0000203500000000, 0.0010852600000000, -0.0004644100000000 ] - [ -0.0000468600000000, 0.0001645700000000, 0.0000299300000000 ] - [ -0.0003971800000000, 0.0004291900000000, 0.0001127200000000 ] - [ 0.0017061300000000, 0.0031267000000000, -0.0027131100000000 ] - [ -0.0004997400000000, -0.0010495800000000, 0.0001159700000000 ] - [ 0.0001118000000000, 0.0000460800000000, 0.0000766200000000 ] - [ 0.0009666100000000, -0.0005580700000000, -0.0004897300000000 ] - [ -0.0002686100000000, -0.0005651200000000, -0.0004008000000000 ] - [ 0.0003551000000000, 0.0005151800000000, -0.0004008000000000 ] - [ -0.0002139800000000, 0.0001235400000000, -0.0000919100000000 ] - [ 0.0001156600000000, -0.0000667800000000, 0.0000909100000000 ] - [ 0.0001695800000000, 0.0010763200000000, -0.0002678600000000 ] - [ -0.0008473300000000, -0.0006850200000000, -0.0002678600000000 ] - [ 0.0009269300000000, -0.0005351600000000, -0.0002622000000000 ] - [ 0.0012191300000000, -0.0007038600000000, -0.0015074700000000 ] - [ -0.0009085100000000, -0.0007859500000000, -0.0014528800000000 ] - [ 0.0002263900000000, 0.0011797700000000, -0.0014528800000000 ] - [ -0.0000992400000000, 0.0000572900000000, -0.0007333500000000 ] - [ -0.0000578600000000, 0.0000334000000000, -0.0014590900000000 ] - [ 0.0000173200000000, 0.0008110200000000, -0.0026999300000000 ] - [ -0.0006937100000000, -0.0004205100000000, -0.0026999300000000 ] - [ 0.0001553500000000, -0.0000896900000000, -0.0015362700000000 ] - [ 0.0372041900000000, -0.0214798500000000, -0.0238640700000000 ] - [ 0.0001704700000000, 0.0000915100000000, 0.0024689700000000 ] - [ 0.0000059900000000, -0.0001933900000000, 0.0024689700000000 ] - [ -0.0000475100000000, 0.0000274300000000, 0.0021427100000000 ] - [ -0.0001019000000000, 0.0000588300000000, -0.0010675900000000 ] - [ 0.0001070800000000, -0.0000164900000000, 0.0001213400000000 ] - [ 0.0000678200000000, -0.0000844900000000, 0.0001213400000000 ] - [ -0.0000649700000000, 0.0000375100000000, 0.0000942600000000 ] - [ 0.0000292600000000, 0.0002575400000000, 0.0006261100000000 ] - [ -0.0000218800000000, 0.0000126300000000, 0.0005403700000000 ] - [ 0.0002012800000000, -0.0001162100000000, 0.0007092700000000 ] - [ -0.0002084100000000, -0.0001541100000000, 0.0006261100000000 ] - [ 0.0003135400000000, -0.0001374400000000, -0.0005993300000000 ] - [ -0.0002025900000000, 0.0001169600000000, -0.0004544100000000 ] - [ 0.0010927400000000, -0.0006309000000000, -0.0033349000000000 ] - [ 0.0002758000000000, -0.0002028200000000, -0.0005993300000000 ] - [ -0.0017134100000000, 0.0009892400000000, 0.0017354600000000 ] - [ 0.0013830300000000, 0.0010297900000000, 0.0015407600000000 ] - [ -0.0002003100000000, -0.0017126300000000, 0.0015407600000000 ] - [ 0.0003352600000000, -0.0001935600000000, -0.0002023600000000 ] - [ 0.0004466200000000, -0.0002578600000000, 0.0008368600000000 ] - [ -0.0007131400000000, -0.0044581000000000, 0.0025313400000000 ] - [ 0.0035042600000000, 0.0028466500000000, 0.0025313400000000 ] - [ -0.0007826800000000, 0.0004518800000000, 0.0008552500000000 ] - [ 0.0730877800000000, -0.0421972500000000, -0.1186789800000000 ] - [ -0.0013385100000000, -0.0004309500000000, -0.0024170800000000 ] - [ -0.0002960400000000, 0.0013746600000000, -0.0024170800000000 ] - [ 0.0005450300000000, -0.0003146700000000, -0.0020561800000000 ] - [ 0.0001343200000000, -0.0000775500000000, 0.0027413300000000 ] - [ -0.0001310200000000, -0.0000244200000000, 0.0012297600000000 ] - [ -0.0000443600000000, 0.0001256800000000, 0.0012297600000000 ] - [ 0.0000427200000000, -0.0000246700000000, 0.0013110500000000 ] - [ 0.0001435200000000, -0.0000828600000000, 0.0033039200000000 ] - [ 0.0000245900000000, -0.0000933200000000, 0.0001127000000000 ] - [ 0.0000931100000000, 0.0000253600000000, 0.0001127000000000 ] - [ -0.0000982300000000, 0.0000567100000000, 0.0000966600000000 ] - [ 0.0018088800000000, -0.0010443600000000, 0.0018098100000000 ] - [ -0.0005323100000000, 0.0000387400000000, -0.0001064300000000 ] - [ -0.0002997100000000, 0.0004416200000000, -0.0001064300000000 ] - [ 0.0002127900000000, -0.0001228500000000, -0.0001949900000000 ] - [ 0.0000801000000000, 0.0017416100000000, -0.0005304600000000 ] - [ -0.0000476500000000, 0.0000275100000000, -0.0005684200000000 ] - [ 0.0005726000000000, -0.0003305900000000, -0.0026851000000000 ] - [ -0.0014682300000000, -0.0009401800000000, -0.0005304600000000 ] - [ 0.0001552100000000, -0.0001662200000000, 0.0004777800000000 ] - [ -0.0001452800000000, 0.0000838800000000, 0.0004844600000000 ] - [ -0.0002883700000000, 0.0001664900000000, 0.0009267700000000 ] - [ 0.0002215500000000, -0.0000513100000000, 0.0004777800000000 ] - [ -0.0005012200000000, 0.0002893800000000, -0.0008307200000000 ] - [ -0.0000937100000000, -0.0008244000000000, -0.0022164600000000 ] - [ 0.0006671000000000, 0.0004933500000000, -0.0022164600000000 ] - [ -0.0001697100000000, 0.0000979800000000, -0.0004454100000000 ] - [ -0.0000484900000000, 0.0000280000000000, 0.0007281300000000 ] - [ 0.0000459800000000, 0.0000301700000000, 0.0008973700000000 ] - [ -0.0000031400000000, -0.0000549100000000, 0.0008973700000000 ] - [ 0.0000025100000000, -0.0000014500000000, 0.0005357300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008747300000000, -0.0006247100000000, -0.0013087200000000 ] - [ -0.0007908500000000, 0.0007257300000000, 0.0008166600000000 ] - [ -0.0010803900000000, 0.0007745000000000, -0.0003210500000000 ] - [ 0.0004642500000000, -0.0002150700000000, 0.0000041000000000 ] - [ 0.0000282300000000, -0.0001988300000000, -0.0000358900000000 ] - [ -0.0004131400000000, 0.0003687100000000, -0.0001074500000000 ] - [ -0.0010381300000000, 0.0007352500000000, 0.0006032900000000 ] - [ 0.0002126600000000, -0.0000623900000000, -0.0002509100000000 ] - [ 0.0003589400000000, -0.0004681600000000, -0.0012286000000000 ] - [ 0.0003641600000000, 0.0000842200000000, 0.0010428800000000 ] - [ -0.0002096500000000, -0.0001960900000000, -0.0000960100000000 ] - [ 0.0000892100000000, -0.0001944200000000, -0.0000950600000000 ] - [ 0.0002321100000000, -0.0009234300000000, 0.0006230400000000 ] - [ 0.0002270100000000, 0.0005334500000000, -0.0008071900000000 ] - [ -0.0003196800000000, -0.0001912000000000, -0.0000952000000000 ] - [ 0.0001023000000000, -0.0001945200000000, -0.0000939900000000 ] - [ -0.0004670100000000, -0.0005287400000000, -0.0010024700000000 ] - [ 0.0012124900000000, 0.0008218100000000, 0.0011270200000000 ] - [ -0.0007531300000000, -0.0005899300000000, 0.0001314100000000 ] - [ 0.0007934800000000, 0.0004081600000000, -0.0001918000000000 ] - [ -0.0000715100000000, -0.0001755300000000, -0.0000714000000000 ] - [ 0.0003518900000000, 0.0003897100000000, -0.0001521700000000 ] - [ -0.0007080200000000, -0.0005382200000000, -0.0007909400000000 ] - [ 0.0005414400000000, 0.0002549300000000, 0.0000626500000000 ] - [ -0.0005181600000000, 0.0089265000000000, 0.0366874400000000 ] - [ 0.0017613000000000, 0.0003466000000000, 0.0002647000000000 ] - [ -0.0004033700000000, -0.0006566600000000, 0.0000447100000000 ] - [ 0.0000433100000000, 0.0005051000000000, 0.0000984400000000 ] - [ -0.0004046600000000, -0.0001350200000000, -0.0000045400000000 ] - [ 0.0000742700000000, -0.0000683200000000, 0.0002043600000000 ] - [ -0.0001822100000000, -0.0002118100000000, 0.0000303600000000 ] - [ -0.0001498300000000, 0.0000138800000000, 0.0001646600000000 ] - [ -0.0161323300000000, 0.0001885200000000, 0.0001860400000000 ] - [ 0.0007293200000000, 0.0001957100000000, 0.0000927700000000 ] - [ 0.0001626000000000, -0.0012129000000000, 0.0002595100000000 ] - [ 0.0001620600000000, 0.0015985600000000, -0.0000732900000000 ] - [ -0.0001735500000000, 0.0001930500000000, 0.0000988100000000 ] - [ 0.0001831400000000, 0.0001920400000000, 0.0000970500000000 ] - [ 0.0000059400000000, 0.0000418600000000, 0.0001368200000000 ] - [ 0.0000059000000000, 0.0003454400000000, 0.0000571100000000 ] - [ -0.0001523600000000, -0.0093158900000000, -0.0368929400000000 ] - [ 0.0020942700000000, -0.0005390200000000, -0.0000814400000000 ] - [ 0.0003795300000000, -0.0007047100000000, 0.0000850400000000 ] - [ -0.0000769800000000, 0.0004632300000000, 0.0001423400000000 ] - [ -0.0000752200000000, -0.0000583100000000, 0.0002011800000000 ] - [ 0.0004021300000000, -0.0001249700000000, -0.0000114900000000 ] - [ 0.0001791200000000, -0.0002065200000000, 0.0000286700000000 ] - [ 0.0001472600000000, 0.0000189300000000, 0.0001628000000000 ] - [ -0.0662068000000000, 0.0002008300000000, -0.0018031800000000 ] - [ 0.0009520100000000, 0.0000011300000000, -0.0010168100000000 ] - [ -0.0000082600000000, -0.0005553700000000, -0.0007830900000000 ] - [ -0.0000100500000000, 0.0005539200000000, -0.0012528000000000 ] - [ -0.0001208300000000, -0.0000000800000000, -0.0010054500000000 ] - [ 0.0001231200000000, -0.0000002100000000, -0.0010091000000000 ] - [ -0.0000009000000000, -0.0000708700000000, -0.0010485400000000 ] - [ -0.0000005300000000, 0.0000710200000000, -0.0009676700000000 ] - [ 0.0020618000000000, -0.0018099700000000, -0.0015487300000000 ] - [ 0.0020910400000000, 0.0018327100000000, 0.0035865700000000 ] - [ -0.0010788600000000, -0.0000012500000000, 0.0010072100000000 ] - [ 0.0004404400000000, -0.0000007400000000, 0.0010095400000000 ] - [ -0.0000324500000000, -0.0002247400000000, 0.0012892200000000 ] - [ -0.0000355000000000, 0.0002245300000000, 0.0007437600000000 ] - [ -0.0004231700000000, 0.0000008600000000, 0.0010155000000000 ] - [ 0.0001245700000000, -0.0000003800000000, 0.0010143300000000 ] - [ -0.0015793100000000, -0.0009097200000000, -0.0011783000000000 ] - [ -0.0015687000000000, 0.0009014600000000, 0.0011724300000000 ] - [ -0.0001495600000000, -0.0000000700000000, 0.0000009300000000 ] - [ -0.0000055800000000, 0.0000123200000000, -0.0000060900000000 ] - [ -0.0000396200000000, -0.0002284600000000, 0.0003172500000000 ] - [ -0.0000413000000000, 0.0002300200000000, -0.0003214200000000 ] - [ -0.0003457100000000, -0.0000001500000000, -0.0000018800000000 ] - [ 0.0003566100000000, -0.0000014300000000, -0.0000022600000000 ] - [ 0.0824829600000000, -0.0000121500000000, 0.0012566500000000 ] - [ -0.0031819700000000, -0.0000014900000000, 0.0001679600000000 ] - [ 0.0000878900000000, 0.0018925500000000, -0.0001994900000000 ] - [ 0.0000970900000000, -0.0018892000000000, 0.0005345500000000 ] - [ 0.0004443500000000, -0.0000000900000000, 0.0001490700000000 ] - [ -0.0004482500000000, 0.0000007200000000, 0.0001535800000000 ] - [ 0.0000005400000000, 0.0002576900000000, 0.0002056600000000 ] - [ 0.0000006500000000, -0.0002586300000000, 0.0001020800000000 ] - [ -0.0005071100000000, 0.0015520700000000, 0.0044149400000000 ] - [ -0.0005168200000000, -0.0015564200000000, -0.0047511100000000 ] - [ 0.0021814700000000, 0.0000092700000000, -0.0001537500000000 ] - [ -0.0011559700000000, 0.0000014100000000, -0.0001573700000000 ] - [ 0.0000837300000000, 0.0011707500000000, -0.0006123300000000 ] - [ 0.0000997800000000, -0.0011692300000000, 0.0002815100000000 ] - [ 0.0021185900000000, -0.0000037900000000, -0.0001628300000000 ] - [ -0.0006428700000000, 0.0000014900000000, -0.0001613100000000 ] - [ -0.0010107500000000, 0.0015225900000000, -0.0010604200000000 ] - [ -0.0009986500000000, -0.0015225500000000, 0.0008922600000000 ] - [ 0.0016323700000000, -0.0000049800000000, -0.0000900800000000 ] - [ -0.0004083900000000, 0.0000006900000000, -0.0000900400000000 ] - [ 0.0000008100000000, 0.0000218900000000, 0.0001350600000000 ] - [ 0.0000002000000000, -0.0000227400000000, -0.0003244800000000 ] - [ 0.0000393500000000, 0.0000003400000000, -0.0000937700000000 ] - [ -0.0000235000000000, 0.0000001000000000, -0.0000935600000000 ] - [ -0.0022345100000000, -0.0019065400000000, 0.0010045900000000 ] - [ -0.0022234600000000, 0.0019045400000000, -0.0009970500000000 ] - [ -0.0005013000000000, -0.0000006600000000, 0.0000026800000000 ] - [ 0.0010716300000000, -0.0000025300000000, 0.0000090600000000 ] - [ -0.0000184700000000, -0.0000729900000000, -0.0001230100000000 ] - [ -0.0000185600000000, 0.0000721900000000, 0.0001192600000000 ] - [ -0.0001093800000000, 0.0000003600000000, -0.0000017700000000 ] - [ 0.0001072100000000, 0.0000004300000000, -0.0000023100000000 ] - [ 0.0008437400000000, 0.0000007900000000, 0.0000633900000000 ] - [ -0.0007083000000000, 0.0000006800000000, 0.0000908400000000 ] - [ -0.0000152400000000, 0.0003999900000000, 0.0000558200000000 ] - [ -0.0000144200000000, -0.0004006600000000, 0.0001270700000000 ] - [ 0.0012914300000000, -0.0000033200000000, 0.0000820200000000 ] - [ -0.0003720400000000, -0.0000002700000000, 0.0000917400000000 ] - [ -0.0000198800000000, 0.0002043100000000, 0.0001706300000000 ] - [ -0.0000193000000000, -0.0002025000000000, 0.0000115100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018796800000000, 0.0010852300000000, 0.0003889800000000 ] - [ 0.0018873600000000, 0.0013543700000000, 0.0003411900000000 ] - [ -0.0002292400000000, -0.0023116800000000, 0.0003411900000000 ] - [ 0.0001746500000000, -0.0001008300000000, -0.0003823700000000 ] - [ 0.0005836800000000, -0.0003369900000000, 0.0003486700000000 ] - [ -0.0016733800000000, -0.0002254200000000, 0.0015918800000000 ] - [ -0.0006414700000000, 0.0015619000000000, 0.0015918800000000 ] - [ -0.0004901400000000, 0.0002829800000000, 0.0004279000000000 ] - [ -0.0021166000000000, 0.0009573200000000, 0.0003411900000000 ] - [ 0.0021166000000000, 0.0009573200000000, 0.0003411900000000 ] - [ 0.0000000000000000, -0.0021704700000000, 0.0003889800000000 ] - [ 0.0000000000000000, 0.0002016700000000, -0.0003823700000000 ] - [ 0.0010319100000000, -0.0013364800000000, 0.0015918800000000 ] - [ -0.0010319100000000, -0.0013364800000000, 0.0015918800000000 ] - [ 0.0000000000000000, 0.0006739700000000, 0.0003486700000000 ] - [ 0.0000000000000000, -0.0005659600000000, 0.0004279000000000 ] - [ -0.0018873600000000, 0.0013543700000000, 0.0003411900000000 ] - [ 0.0018796800000000, 0.0010852300000000, 0.0003889800000000 ] - [ 0.0002292400000000, -0.0023116800000000, 0.0003411900000000 ] - [ -0.0001746500000000, -0.0001008300000000, -0.0003823700000000 ] - [ 0.0016733800000000, -0.0002254200000000, 0.0015918800000000 ] - [ -0.0005836800000000, -0.0003369900000000, 0.0003486700000000 ] - [ 0.0006414700000000, 0.0015619000000000, 0.0015918800000000 ] - [ 0.0004901400000000, 0.0002829800000000, 0.0004279000000000 ] - [ 0.0134322400000000, 0.0077551100000000, 0.0243500600000000 ] - [ -0.0012234800000000, -0.0004218600000000, -0.0013536700000000 ] - [ -0.0001821000000000, -0.0001051400000000, -0.0010273400000000 ] - [ -0.0009770800000000, -0.0008486400000000, -0.0013536700000000 ] - [ 0.0000820500000000, 0.0000473700000000, 0.0021879400000000 ] - [ 0.0001797600000000, -0.0000218300000000, 0.0009936300000000 ] - [ 0.0001129900000000, 0.0000652400000000, 0.0010212600000000 ] - [ 0.0000709800000000, 0.0001665900000000, 0.0009936300000000 ] - [ 0.0000000000000000, -0.0155102200000000, 0.0243500600000000 ] - [ 0.0000000000000000, 0.0002102700000000, -0.0010273400000000 ] - [ -0.0002464000000000, 0.0012705000000000, -0.0013536700000000 ] - [ 0.0002464000000000, 0.0012705000000000, -0.0013536700000000 ] - [ 0.0000000000000000, -0.0000947400000000, 0.0021879400000000 ] - [ 0.0000000000000000, -0.0001304700000000, 0.0010212600000000 ] - [ 0.0001087900000000, -0.0001447700000000, 0.0009936300000000 ] - [ -0.0001087900000000, -0.0001447700000000, 0.0009936300000000 ] - [ -0.0134322400000000, 0.0077551100000000, 0.0243500600000000 ] - [ 0.0012234800000000, -0.0004218600000000, -0.0013536700000000 ] - [ 0.0009770800000000, -0.0008486400000000, -0.0013536700000000 ] - [ 0.0001821000000000, -0.0001051400000000, -0.0010273400000000 ] - [ -0.0000820500000000, 0.0000473700000000, 0.0021879400000000 ] - [ -0.0001797600000000, -0.0000218300000000, 0.0009936300000000 ] - [ -0.0000709800000000, 0.0001665900000000, 0.0009936300000000 ] - [ -0.0001129900000000, 0.0000652400000000, 0.0010212600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4921364800000000 ] - [ 0.0000000000000000, -0.0002692000000000, -0.0038363500000000 ] - [ 0.0002331300000000, 0.0001346000000000, -0.0038363500000000 ] - [ -0.0002331300000000, 0.0001346000000000, -0.0038363500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023577900000000 ] - [ 0.0000000000000000, 0.0000466900000000, 0.0006679300000000 ] - [ -0.0000404300000000, -0.0000233400000000, 0.0006679300000000 ] - [ 0.0000404300000000, -0.0000233400000000, 0.0006679300000000 ] - [ -0.0025609200000000, 0.0014785500000000, -0.0003455000000000 ] - [ 0.0025609200000000, 0.0014785500000000, -0.0003455000000000 ] - [ 0.0000000000000000, -0.0029571000000000, -0.0003455000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001911400000000 ] - [ 0.0002728100000000, -0.0001575100000000, 0.0033453000000000 ] - [ -0.0002728100000000, -0.0001575100000000, 0.0033453000000000 ] - [ 0.0000000000000000, 0.0003150200000000, 0.0033453000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022815000000000 ] - [ -0.0028749800000000, -0.0016598700000000, -0.0014333900000000 ] - [ 0.0028749800000000, -0.0016598700000000, -0.0014333900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002974300000000 ] - [ 0.0000000000000000, 0.0033197400000000, -0.0014333900000000 ] - [ 0.0007925000000000, 0.0004575500000000, -0.0010704900000000 ] - [ -0.0007925000000000, 0.0004575500000000, -0.0010704900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008625300000000 ] - [ 0.0000000000000000, -0.0009151000000000, -0.0010704900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4019580700000000 ] - [ 0.0000000000000000, 0.0009806900000000, 0.0047163600000000 ] - [ -0.0008493000000000, -0.0004903400000000, 0.0047163600000000 ] - [ 0.0008493000000000, -0.0004903400000000, 0.0047163600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052301300000000 ] - [ 0.0000000000000000, 0.0000055300000000, -0.0024040700000000 ] - [ -0.0000047900000000, -0.0000027700000000, -0.0024040700000000 ] - [ 0.0000047900000000, -0.0000027700000000, -0.0024040700000000 ] - [ 0.0048027300000000, -0.0027728500000000, -0.0003753900000000 ] - [ -0.0048027300000000, -0.0027728500000000, -0.0003753900000000 ] - [ 0.0000000000000000, 0.0055457100000000, -0.0003753900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015686300000000 ] - [ -0.0020155700000000, 0.0011636900000000, -0.0035232700000000 ] - [ 0.0020155700000000, 0.0011636900000000, -0.0035232700000000 ] - [ 0.0000000000000000, -0.0023273800000000, -0.0035232700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019429400000000 ] - [ -0.0026221400000000, 0.0015138900000000, 0.0018376900000000 ] - [ 0.0026221400000000, 0.0015138900000000, 0.0018376900000000 ] - [ 0.0000000000000000, -0.0030277800000000, 0.0018376900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006279500000000 ] - [ 0.0003086400000000, -0.0001781900000000, -0.0014379700000000 ] - [ -0.0003086400000000, -0.0001781900000000, -0.0014379700000000 ] - [ 0.0000000000000000, 0.0003563900000000, -0.0014379700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007530500000000 ] - [ 0.0023468400000000, 0.0013549500000000, 0.0033951400000000 ] - [ -0.0023468400000000, 0.0013549500000000, 0.0033951400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014056800000000 ] - [ 0.0000000000000000, -0.0027099000000000, 0.0033951400000000 ] - [ -0.0000973600000000, -0.0000562100000000, -0.0011571900000000 ] - [ 0.0000973600000000, -0.0000562100000000, -0.0011571900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009113800000000 ] - [ 0.0000000000000000, 0.0001124200000000, -0.0011571900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097664600000000 ] - [ 0.0000000000000000, 0.0003327700000000, 0.0000905400000000 ] - [ -0.0002881900000000, -0.0001663900000000, 0.0000905400000000 ] - [ 0.0002881900000000, -0.0001663900000000, 0.0000905400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042558300000000 ] - [ 0.0000000000000000, -0.0001012900000000, -0.0002571600000000 ] - [ 0.0000877200000000, 0.0000506400000000, -0.0002571600000000 ] - [ -0.0000877200000000, 0.0000506400000000, -0.0002571600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0015524900000000, -0.0008963300000000, -0.0006005500000000 ] - [ -0.0022001700000000, -0.0011597100000000, -0.0005473600000000 ] - [ -0.0000957500000000, 0.0024852600000000, -0.0005473600000000 ] - [ -0.0005058600000000, 0.0002920600000000, 0.0001867300000000 ] - [ -0.0009210800000000, 0.0005317800000000, -0.0005408500000000 ] - [ 0.0013407200000000, 0.0004193200000000, -0.0017874800000000 ] - [ 0.0003072200000000, -0.0013707600000000, -0.0017874800000000 ] - [ 0.0001563100000000, -0.0000902400000000, -0.0006197900000000 ] - [ 0.0021044200000000, -0.0013255500000000, -0.0005473600000000 ] - [ -0.0021044200000000, -0.0013255500000000, -0.0005473600000000 ] - [ 0.0000000000000000, 0.0017926600000000, -0.0006005500000000 ] - [ 0.0000000000000000, -0.0005841200000000, 0.0001867300000000 ] - [ -0.0010335000000000, 0.0009514400000000, -0.0017874800000000 ] - [ 0.0010335000000000, 0.0009514400000000, -0.0017874800000000 ] - [ 0.0000000000000000, -0.0010635700000000, -0.0005408500000000 ] - [ 0.0000000000000000, 0.0001804900000000, -0.0006197900000000 ] - [ 0.0022001700000000, -0.0011597100000000, -0.0005473600000000 ] - [ -0.0015524900000000, -0.0008963300000000, -0.0006005500000000 ] - [ 0.0000957500000000, 0.0024852600000000, -0.0005473600000000 ] - [ 0.0005058600000000, 0.0002920600000000, 0.0001867300000000 ] - [ -0.0013407200000000, 0.0004193200000000, -0.0017874800000000 ] - [ 0.0009210800000000, 0.0005317800000000, -0.0005408500000000 ] - [ -0.0003072200000000, -0.0013707600000000, -0.0017874800000000 ] - [ -0.0001563100000000, -0.0000902400000000, -0.0006197900000000 ] - [ -0.0140911000000000, -0.0081355000000000, -0.0245839000000000 ] - [ 0.0008921100000000, 0.0002316900000000, 0.0015549500000000 ] - [ -0.0001502400000000, -0.0000867400000000, 0.0012274300000000 ] - [ 0.0006467000000000, 0.0006567500000000, 0.0015549500000000 ] - [ -0.0004190300000000, -0.0002419300000000, -0.0019909600000000 ] - [ -0.0005116000000000, -0.0001711400000000, -0.0007992700000000 ] - [ -0.0004442500000000, -0.0002564900000000, -0.0008268300000000 ] - [ -0.0004040100000000, -0.0003574800000000, -0.0007992700000000 ] - [ 0.0000000000000000, 0.0162710000000000, -0.0245839000000000 ] - [ 0.0000000000000000, 0.0001734800000000, 0.0012274300000000 ] - [ 0.0002454100000000, -0.0008884400000000, 0.0015549500000000 ] - [ -0.0002454100000000, -0.0008884400000000, 0.0015549500000000 ] - [ 0.0000000000000000, 0.0004838500000000, -0.0019909600000000 ] - [ 0.0000000000000000, 0.0005129800000000, -0.0008268300000000 ] - [ -0.0001075800000000, 0.0005286300000000, -0.0007992700000000 ] - [ 0.0001075800000000, 0.0005286300000000, -0.0007992700000000 ] - [ 0.0140911000000000, -0.0081355000000000, -0.0245839000000000 ] - [ -0.0008921100000000, 0.0002316900000000, 0.0015549500000000 ] - [ -0.0006467000000000, 0.0006567500000000, 0.0015549500000000 ] - [ 0.0001502400000000, -0.0000867400000000, 0.0012274300000000 ] - [ 0.0004190300000000, -0.0002419300000000, -0.0019909600000000 ] - [ 0.0005116000000000, -0.0001711400000000, -0.0007992700000000 ] - [ 0.0004040100000000, -0.0003574800000000, -0.0007992700000000 ] - [ 0.0004442500000000, -0.0002564900000000, -0.0008268300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.5205980500000000 ] - [ 0.0000000000000000, 0.0002710800000000, 0.0018234800000000 ] - [ -0.0002347700000000, -0.0001355400000000, 0.0018234800000000 ] - [ 0.0002347700000000, -0.0001355400000000, 0.0018234800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043692800000000 ] - [ 0.0000000000000000, -0.0000474900000000, -0.0026885400000000 ] - [ 0.0000411300000000, 0.0000237500000000, -0.0026885400000000 ] - [ -0.0000411300000000, 0.0000237500000000, -0.0026885400000000 ] - [ 0.0025747900000000, -0.0014865500000000, 0.0023254300000000 ] - [ -0.0025747900000000, -0.0014865500000000, 0.0023254300000000 ] - [ 0.0000000000000000, 0.0029731100000000, 0.0023254300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022076400000000 ] - [ -0.0002735300000000, 0.0001579200000000, -0.0013287500000000 ] - [ 0.0002735300000000, 0.0001579200000000, -0.0013287500000000 ] - [ 0.0000000000000000, -0.0003158400000000, -0.0013287500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002653100000000 ] - [ 0.0028815200000000, 0.0016636400000000, 0.0014341500000000 ] - [ -0.0028815200000000, 0.0016636400000000, 0.0014341500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002988400000000 ] - [ 0.0000000000000000, -0.0033272900000000, 0.0014341500000000 ] - [ -0.0007882300000000, -0.0004550800000000, 0.0010728000000000 ] - [ 0.0007882300000000, -0.0004550800000000, 0.0010728000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008648900000000 ] - [ 0.0000000000000000, 0.0009101700000000, 0.0010728000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4315768800000000 ] - [ 0.0000000000000000, -0.0009821400000000, -0.0044159600000000 ] - [ 0.0008505600000000, 0.0004910700000000, -0.0044159600000000 ] - [ -0.0008505600000000, 0.0004910700000000, -0.0044159600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055313100000000 ] - [ 0.0000000000000000, -0.0000038500000000, 0.0027195200000000 ] - [ 0.0000033300000000, 0.0000019200000000, 0.0027195200000000 ] - [ -0.0000033300000000, 0.0000019200000000, 0.0027195200000000 ] - [ -0.0047784900000000, 0.0027588600000000, 0.0001281800000000 ] - [ 0.0047784900000000, 0.0027588600000000, 0.0001281800000000 ] - [ 0.0000000000000000, -0.0055177200000000, 0.0001281800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018745100000000 ] - [ 0.0020193500000000, -0.0011658700000000, 0.0032120300000000 ] - [ -0.0020193500000000, -0.0011658700000000, 0.0032120300000000 ] - [ 0.0000000000000000, 0.0023317400000000, 0.0032120300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016327000000000 ] - [ 0.0026135800000000, -0.0015089500000000, -0.0020421100000000 ] - [ -0.0026135800000000, -0.0015089500000000, -0.0020421100000000 ] - [ 0.0000000000000000, 0.0030179000000000, -0.0020421100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008147100000000 ] - [ -0.0003058700000000, 0.0001765900000000, 0.0012563400000000 ] - [ 0.0003058700000000, 0.0001765900000000, 0.0012563400000000 ] - [ 0.0000000000000000, -0.0003531900000000, 0.0012563400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005714000000000 ] - [ -0.0023820300000000, -0.0013752700000000, -0.0033806300000000 ] - [ 0.0023820300000000, -0.0013752700000000, -0.0033806300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014064800000000 ] - [ 0.0000000000000000, 0.0027505300000000, -0.0033806300000000 ] - [ 0.0000990300000000, 0.0000571800000000, 0.0011579800000000 ] - [ -0.0000990300000000, 0.0000571800000000, 0.0011579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009124900000000 ] - [ 0.0000000000000000, -0.0001143500000000, 0.0011579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088643600000000 ] - [ 0.0000000000000000, -0.0003330600000000, 0.0000966300000000 ] - [ 0.0002884400000000, 0.0001665300000000, 0.0000966300000000 ] - [ -0.0002884400000000, 0.0001665300000000, 0.0000966300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044444000000000 ] - [ 0.0000000000000000, 0.0001014100000000, 0.0004389700000000 ] - [ -0.0000878300000000, -0.0000507100000000, 0.0004389700000000 ] - [ 0.0000878300000000, -0.0000507100000000, 0.0004389700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000382200000000, 0.0000962800000000, -0.0001240500000000 ] - [ -0.0003694900000000, 0.0000937800000000, -0.0000720700000000 ] - [ 0.0000124600000000, 0.0001123700000000, -0.0002951100000000 ] - [ -0.0003386500000000, 0.0000833000000000, 0.0001141200000000 ] - [ 0.0004649700000000, 0.0000192400000000, -0.0004114700000000 ] - [ -0.0006590900000000, -0.0000988100000000, 0.0001079800000000 ] - [ 0.0021690700000000, -0.0001848300000000, -0.0013624600000000 ] - [ -0.0029773300000000, -0.0002029100000000, -0.0003608800000000 ] - [ 0.0002027400000000, -0.0001924600000000, -0.0000950000000000 ] - [ -0.0002091400000000, -0.0001950000000000, -0.0000938700000000 ] - [ 0.0000037000000000, 0.0001272700000000, -0.0003326100000000 ] - [ 0.0000032600000000, -0.0005132700000000, 0.0001432300000000 ] - [ 0.0018565700000000, -0.0002025700000000, -0.0000862300000000 ] - [ -0.0008293400000000, -0.0001951200000000, -0.0000943300000000 ] - [ -0.0014217900000000, 0.0026841200000000, -0.0001422100000000 ] - [ -0.0014221800000000, -0.0030611600000000, -0.0000481700000000 ] - [ 0.0003658200000000, 0.0000955700000000, -0.0000657000000000 ] - [ -0.0000385700000000, 0.0000994700000000, -0.0001151900000000 ] - [ -0.0000086600000000, 0.0001103000000000, -0.0003019900000000 ] - [ 0.0003405900000000, 0.0000807000000000, 0.0001072000000000 ] - [ 0.0008005300000000, 0.0001820200000000, 0.0002210300000000 ] - [ -0.0003305000000000, 0.0002875700000000, -0.0002979200000000 ] - [ -0.0026477400000000, 0.0004006900000000, 0.0001769000000000 ] - [ 0.0022813900000000, 0.0002421400000000, 0.0009841600000000 ] - [ 0.0021690700000000, 0.0001848300000000, 0.0013624600000000 ] - [ -0.0029773300000000, 0.0002029100000000, 0.0003608800000000 ] - [ -0.0006590900000000, 0.0000988100000000, -0.0001079800000000 ] - [ 0.0004649700000000, -0.0000192400000000, 0.0004114700000000 ] - [ 0.0000124600000000, -0.0001123700000000, 0.0002951100000000 ] - [ -0.0003386500000000, -0.0000833000000000, -0.0001141200000000 ] - [ -0.0003694900000000, -0.0000937800000000, 0.0000720700000000 ] - [ 0.0000382200000000, -0.0000962800000000, 0.0001240500000000 ] - [ -0.0014217900000000, -0.0026841200000000, 0.0001422100000000 ] - [ -0.0014221800000000, 0.0030611600000000, 0.0000481700000000 ] - [ -0.0008293400000000, 0.0001951200000000, 0.0000943300000000 ] - [ 0.0018565700000000, 0.0002025700000000, 0.0000862300000000 ] - [ 0.0000037000000000, -0.0001272700000000, 0.0003326100000000 ] - [ 0.0000032600000000, 0.0005132700000000, -0.0001432300000000 ] - [ -0.0002091400000000, 0.0001950000000000, 0.0000938700000000 ] - [ 0.0002027400000000, 0.0001924600000000, 0.0000950000000000 ] - [ -0.0026477400000000, -0.0004006900000000, -0.0001769000000000 ] - [ 0.0022813900000000, -0.0002421400000000, -0.0009841600000000 ] - [ -0.0003305000000000, -0.0002875700000000, 0.0002979200000000 ] - [ 0.0008005300000000, -0.0001820200000000, -0.0002210300000000 ] - [ -0.0000086600000000, -0.0001103000000000, 0.0003019900000000 ] - [ 0.0003405900000000, -0.0000807000000000, -0.0001072000000000 ] - [ -0.0000385700000000, -0.0000994700000000, 0.0001151900000000 ] - [ 0.0003658200000000, -0.0000955700000000, 0.0000657000000000 ] - [ -0.0015727800000000, -0.0009052100000000, -0.0038895800000000 ] - [ -0.0015764800000000, 0.0009060700000000, 0.0018670700000000 ] - [ -0.0001498700000000, 0.0000004700000000, -0.0010108500000000 ] - [ -0.0000056900000000, -0.0000044300000000, -0.0010053800000000 ] - [ -0.0000398000000000, -0.0002289300000000, -0.0002189500000000 ] - [ -0.0000409400000000, 0.0002285000000000, -0.0017986300000000 ] - [ -0.0003452500000000, 0.0000007100000000, -0.0010094600000000 ] - [ 0.0003543700000000, 0.0000000000000000, -0.0010116800000000 ] - [ 0.0003543700000000, 0.0000000000000000, 0.0010116800000000 ] - [ -0.0003452500000000, -0.0000007100000000, 0.0010094600000000 ] - [ -0.0000398000000000, 0.0002289300000000, 0.0002189500000000 ] - [ -0.0000409400000000, -0.0002285000000000, 0.0017986300000000 ] - [ -0.0000056900000000, 0.0000044300000000, 0.0010053800000000 ] - [ -0.0001498700000000, -0.0000004700000000, 0.0010108500000000 ] - [ -0.0015727800000000, 0.0009052100000000, 0.0038895800000000 ] - [ -0.0015764800000000, -0.0009060700000000, -0.0018670700000000 ] - [ -0.0304576500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016981100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000006000000000, -0.0009817400000000, 0.0004236100000000 ] - [ -0.0000006000000000, 0.0009817400000000, -0.0004236100000000 ] - [ -0.0002304100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002302900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000007400000000, -0.0001338200000000, 0.0000053200000000 ] - [ -0.0000007400000000, 0.0001338200000000, -0.0000053200000000 ] - [ 0.0082107700000000, 0.0049811700000000, 0.0040338000000000 ] - [ 0.0082027400000000, -0.0049611600000000, -0.0036828600000000 ] - [ 0.0009171900000000, -0.0000038800000000, 0.0001601400000000 ] - [ -0.0004045900000000, 0.0000185300000000, 0.0001534200000000 ] - [ -0.0000097400000000, 0.0002439700000000, -0.0008119900000000 ] - [ -0.0000083600000000, -0.0002438100000000, 0.0011306900000000 ] - [ 0.0004506600000000, -0.0000010100000000, 0.0001608600000000 ] - [ -0.0004279800000000, -0.0000002500000000, 0.0001598600000000 ] - [ -0.0004279800000000, 0.0000002500000000, -0.0001598600000000 ] - [ 0.0004506600000000, 0.0000010100000000, -0.0001608600000000 ] - [ -0.0000097400000000, -0.0002439700000000, 0.0008119900000000 ] - [ -0.0000083600000000, 0.0002438100000000, -0.0011306900000000 ] - [ -0.0004045900000000, -0.0000185300000000, -0.0001534200000000 ] - [ 0.0009171900000000, 0.0000038800000000, -0.0001601400000000 ] - [ 0.0082107700000000, -0.0049811700000000, -0.0040338000000000 ] - [ 0.0082027400000000, 0.0049611600000000, 0.0036828600000000 ] - [ -0.0018481500000000, -0.0000074500000000, -0.0000951800000000 ] - [ 0.0009697300000000, 0.0000013500000000, -0.0000911200000000 ] - [ 0.0025869500000000, -0.0025681300000000, 0.0018567600000000 ] - [ 0.0025697000000000, 0.0025435600000000, -0.0020214000000000 ] - [ -0.0001236500000000, -0.0000001300000000, -0.0000906000000000 ] - [ 0.0001215900000000, -0.0000001700000000, -0.0000918100000000 ] - [ -0.0000021700000000, -0.0000698100000000, -0.0004357100000000 ] - [ -0.0000021600000000, 0.0000697100000000, 0.0002527500000000 ] - [ -0.0015815400000000, -0.0000008000000000, -0.0000063700000000 ] - [ 0.0008546800000000, 0.0000002700000000, 0.0000010100000000 ] - [ -0.0000031000000000, -0.0004948000000000, -0.0001757500000000 ] - [ -0.0000017700000000, 0.0004950200000000, 0.0001757600000000 ] - [ -0.0015815400000000, 0.0000008000000000, 0.0000063700000000 ] - [ 0.0008546800000000, -0.0000002700000000, -0.0000010100000000 ] - [ -0.0000017700000000, -0.0004950200000000, -0.0001757600000000 ] - [ -0.0000031000000000, 0.0004948000000000, 0.0001757500000000 ] - [ -0.0000021700000000, 0.0000698100000000, 0.0004357100000000 ] - [ -0.0000021600000000, -0.0000697100000000, -0.0002527500000000 ] - [ 0.0001215900000000, 0.0000001700000000, 0.0000918100000000 ] - [ -0.0001236500000000, 0.0000001300000000, 0.0000906000000000 ] - [ 0.0025869500000000, 0.0025681300000000, -0.0018567600000000 ] - [ 0.0025697000000000, -0.0025435600000000, 0.0020214000000000 ] - [ 0.0009697300000000, -0.0000013500000000, 0.0000911200000000 ] - [ -0.0018481500000000, 0.0000074500000000, 0.0000951800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000824900000000, -0.0001463100000000, -0.0007218300000000 ] - [ -0.0000253700000000, 0.0000146400000000, -0.0006354000000000 ] - [ -0.0003149700000000, 0.0001818500000000, -0.0008038900000000 ] - [ 0.0001679500000000, 0.0000017200000000, -0.0007218300000000 ] - [ -0.0017197100000000, 0.0024194000000000, 0.0005147800000000 ] - [ -0.0001345700000000, 0.0000776900000000, 0.0003608500000000 ] - [ -0.0011752700000000, 0.0006785400000000, 0.0032227300000000 ] - [ -0.0029551200000000, 0.0002796100000000, 0.0005147800000000 ] - [ 0.0000000000000000, -0.0003637000000000, -0.0008038900000000 ] - [ 0.0000000000000000, -0.0000292900000000, -0.0006354000000000 ] - [ -0.0000854600000000, 0.0001445900000000, -0.0007218300000000 ] - [ 0.0000854600000000, 0.0001445900000000, -0.0007218300000000 ] - [ 0.0000000000000000, -0.0013570800000000, 0.0032227300000000 ] - [ 0.0000000000000000, -0.0001553900000000, 0.0003608500000000 ] - [ 0.0012354100000000, -0.0026990100000000, 0.0005147800000000 ] - [ -0.0012354100000000, -0.0026990100000000, 0.0005147800000000 ] - [ -0.0000824900000000, -0.0001463100000000, -0.0007218300000000 ] - [ 0.0000253700000000, 0.0000146400000000, -0.0006354000000000 ] - [ -0.0001679500000000, 0.0000017200000000, -0.0007218300000000 ] - [ 0.0003149700000000, 0.0001818500000000, -0.0008038900000000 ] - [ 0.0017197100000000, 0.0024194000000000, 0.0005147800000000 ] - [ 0.0001345700000000, 0.0000776900000000, 0.0003608500000000 ] - [ 0.0029551200000000, 0.0002796100000000, 0.0005147800000000 ] - [ 0.0011752700000000, 0.0006785400000000, 0.0032227300000000 ] - [ 0.0010139700000000, 0.0005854200000000, 0.0035296500000000 ] - [ 0.0026239300000000, 0.0000879100000000, 0.0007079000000000 ] - [ -0.0002022000000000, -0.0001167400000000, 0.0005527000000000 ] - [ 0.0013881000000000, 0.0022284400000000, 0.0007079000000000 ] - [ -0.0000264700000000, -0.0000152800000000, -0.0006137500000000 ] - [ -0.0005009500000000, -0.0001924100000000, -0.0005307700000000 ] - [ -0.0003085100000000, -0.0001781200000000, -0.0004434700000000 ] - [ -0.0004171000000000, -0.0003376300000000, -0.0005307700000000 ] - [ -0.0012358400000000, -0.0023163500000000, 0.0007079000000000 ] - [ 0.0012358400000000, -0.0023163500000000, 0.0007079000000000 ] - [ 0.0000000000000000, 0.0002334900000000, 0.0005527000000000 ] - [ 0.0000000000000000, -0.0011708300000000, 0.0035296500000000 ] - [ 0.0000838400000000, 0.0005300400000000, -0.0005307700000000 ] - [ -0.0000838400000000, 0.0005300400000000, -0.0005307700000000 ] - [ 0.0000000000000000, 0.0003562400000000, -0.0004434700000000 ] - [ 0.0000000000000000, 0.0000305700000000, -0.0006137500000000 ] - [ -0.0026239300000000, 0.0000879100000000, 0.0007079000000000 ] - [ -0.0010139700000000, 0.0005854200000000, 0.0035296500000000 ] - [ 0.0002022000000000, -0.0001167400000000, 0.0005527000000000 ] - [ -0.0013881000000000, 0.0022284400000000, 0.0007079000000000 ] - [ 0.0005009500000000, -0.0001924100000000, -0.0005307700000000 ] - [ 0.0000264700000000, -0.0000152800000000, -0.0006137500000000 ] - [ 0.0003085100000000, -0.0001781200000000, -0.0004434700000000 ] - [ 0.0004171000000000, -0.0003376300000000, -0.0005307700000000 ] - [ -0.0011740000000000, -0.0006778100000000, -0.0024409200000000 ] - [ 0.0011740000000000, -0.0006778100000000, -0.0024409200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007124600000000 ] - [ 0.0000000000000000, 0.0013556200000000, -0.0024409200000000 ] - [ 0.0003168800000000, 0.0001829500000000, -0.0020860400000000 ] - [ -0.0003168800000000, 0.0001829500000000, -0.0020860400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018781000000000 ] - [ 0.0000000000000000, -0.0003659000000000, -0.0020860400000000 ] - [ 0.0000000000000000, -0.0003696800000000, -0.0000565800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001545400000000 ] - [ -0.0003201500000000, 0.0001848400000000, -0.0000565800000000 ] - [ 0.0003201500000000, 0.0001848400000000, -0.0000565800000000 ] - [ 0.0000000000000000, 0.0013590000000000, -0.0004244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013104600000000 ] - [ 0.0011769300000000, -0.0006795000000000, -0.0004244100000000 ] - [ -0.0011769300000000, -0.0006795000000000, -0.0004244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0305166300000000 ] - [ 0.0000000000000000, -0.0004889700000000, -0.0013704100000000 ] - [ 0.0004234600000000, 0.0002444900000000, -0.0013704100000000 ] - [ -0.0004234600000000, 0.0002444900000000, -0.0013704100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008602900000000 ] - [ 0.0000000000000000, -0.0000065300000000, 0.0006206400000000 ] - [ 0.0000056500000000, 0.0000032600000000, 0.0006206400000000 ] - [ -0.0000056500000000, 0.0000032600000000, 0.0006206400000000 ] - [ 0.0064395500000000, 0.0037178700000000, 0.0023120800000000 ] - [ -0.0064395500000000, 0.0037178700000000, 0.0023120800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003239200000000 ] - [ 0.0000000000000000, -0.0074357500000000, 0.0023120800000000 ] - [ -0.0004322800000000, -0.0002495800000000, 0.0018753400000000 ] - [ 0.0004322800000000, -0.0002495800000000, 0.0018753400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016231100000000 ] - [ 0.0000000000000000, 0.0004991500000000, 0.0018753400000000 ] - [ 0.0000000000000000, 0.0005074200000000, 0.0015565400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013026700000000 ] - [ 0.0004394400000000, -0.0002537100000000, 0.0015565400000000 ] - [ -0.0004394400000000, -0.0002537100000000, 0.0015565400000000 ] - [ 0.0000000000000000, -0.0074320100000000, 0.0019935900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006350500000000 ] - [ -0.0064363100000000, 0.0037160000000000, 0.0019935900000000 ] - [ 0.0064363100000000, 0.0037160000000000, 0.0019935900000000 ] - [ 0.0000000000000000, 0.0022259300000000, -0.0012545600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006958300000000 ] - [ 0.0019277100000000, -0.0011129600000000, -0.0012545600000000 ] - [ -0.0019277100000000, -0.0011129600000000, -0.0012545600000000 ] - [ 0.0000000000000000, -0.0000718000000000, 0.0006950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003634800000000 ] - [ -0.0000621800000000, 0.0000359000000000, 0.0006950300000000 ] - [ 0.0000621800000000, 0.0000359000000000, 0.0006950300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041291300000000 ] - [ 0.0000000000000000, -0.0002351500000000, 0.0003102200000000 ] - [ 0.0002036500000000, 0.0001175800000000, 0.0003102200000000 ] - [ -0.0002036500000000, 0.0001175800000000, 0.0003102200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040822300000000 ] - [ 0.0000000000000000, -0.0002357300000000, 0.0003120900000000 ] - [ 0.0002041400000000, 0.0001178600000000, 0.0003120900000000 ] - [ -0.0002041400000000, 0.0001178600000000, 0.0003120900000000 ] - [ 0.0000628200000000, 0.0000362700000000, 0.0008762400000000 ] - [ -0.0000628200000000, 0.0000362700000000, 0.0008762400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005455200000000 ] - [ 0.0000000000000000, -0.0000725400000000, 0.0008762400000000 ] - [ -0.0019299500000000, -0.0011142600000000, -0.0010605500000000 ] - [ 0.0019299500000000, -0.0011142600000000, -0.0010605500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005131300000000 ] - [ 0.0000000000000000, 0.0022285200000000, -0.0010605500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015172900000000, 0.0009870200000000, 0.0016021500000000 ] - [ 0.0011242800000000, -0.0007118900000000, -0.0014806700000000 ] - [ 0.0013003400000000, -0.0005991700000000, 0.0001061900000000 ] - [ -0.0017212600000000, 0.0008059800000000, -0.0004291100000000 ] - [ -0.0013534200000000, 0.0016868900000000, -0.0005391500000000 ] - [ 0.0007590800000000, -0.0015116300000000, 0.0006200900000000 ] - [ 0.0041851300000000, -0.0030446400000000, -0.0036314900000000 ] - [ -0.0020722300000000, 0.0008918600000000, 0.0006949200000000 ] - [ 0.0000732900000000, -0.0000835300000000, 0.0014769800000000 ] - [ 0.0000760100000000, -0.0002994000000000, -0.0016822200000000 ] - [ 0.0001920800000000, -0.0001971300000000, -0.0000925200000000 ] - [ -0.0003306900000000, -0.0001909400000000, -0.0000958900000000 ] - [ -0.0014745700000000, 0.0035383500000000, -0.0043292100000000 ] - [ -0.0014681100000000, -0.0039301600000000, 0.0041496900000000 ] - [ 0.0015693400000000, -0.0002003000000000, -0.0000978700000000 ] - [ -0.0005328400000000, -0.0001931900000000, -0.0000954100000000 ] - [ 0.0014371800000000, 0.0008974300000000, 0.0012781600000000 ] - [ -0.0011930700000000, -0.0008001700000000, -0.0018084400000000 ] - [ 0.0016340800000000, 0.0007930900000000, -0.0002942400000000 ] - [ -0.0013881700000000, -0.0006073100000000, 0.0002371300000000 ] - [ 0.0010794900000000, 0.0017064100000000, -0.0008105800000000 ] - [ -0.0010191400000000, -0.0014949800000000, 0.0003555400000000 ] - [ 0.0045174200000000, 0.0032212700000000, 0.0034164600000000 ] - [ -0.0017443500000000, -0.0006963100000000, -0.0008832300000000 ] - [ 0.2434800400000000, 0.0919618400000000, 0.0692130800000000 ] - [ -0.0098233800000000, -0.0019181900000000, -0.0012569200000000 ] - [ 0.0012202500000000, 0.0028438000000000, 0.0006498400000000 ] - [ -0.0011015700000000, -0.0031165900000000, -0.0002066700000000 ] - [ 0.0003133800000000, -0.0000155000000000, 0.0002293800000000 ] - [ -0.0006514600000000, -0.0001906200000000, -0.0000389100000000 ] - [ -0.0001362500000000, 0.0001097900000000, 0.0001387200000000 ] - [ -0.0001957200000000, -0.0003085300000000, 0.0000484100000000 ] - [ 0.0831122700000000, -0.0005732100000000, 0.0003306900000000 ] - [ -0.0037256100000000, 0.0001907300000000, 0.0000969800000000 ] - [ -0.0010964800000000, 0.0071353200000000, -0.0009496700000000 ] - [ -0.0011069300000000, -0.0067523100000000, 0.0011512500000000 ] - [ 0.0003390800000000, 0.0001961300000000, 0.0000923600000000 ] - [ -0.0003296000000000, 0.0001929000000000, 0.0000941000000000 ] - [ 0.0000055300000000, 0.0005329700000000, 0.0000065500000000 ] - [ 0.0000047200000000, -0.0001452900000000, 0.0001822700000000 ] - [ 0.2563654500000000, -0.1007310800000000, -0.0754962000000000 ] - [ -0.0094671600000000, 0.0017246100000000, 0.0014488300000000 ] - [ -0.0007720700000000, 0.0029150600000000, 0.0003979500000000 ] - [ 0.0015420900000000, -0.0030525600000000, -0.0004538400000000 ] - [ 0.0006467800000000, -0.0001783200000000, -0.0000449200000000 ] - [ -0.0003231400000000, -0.0000019100000000, 0.0002266100000000 ] - [ 0.0001351500000000, 0.0001136300000000, 0.0001389300000000 ] - [ 0.0001946800000000, -0.0003055700000000, 0.0000484000000000 ] - [ 0.0824859100000000, -0.0000481900000000, -0.0020509500000000 ] - [ -0.0031822300000000, -0.0000003100000000, -0.0010134800000000 ] - [ 0.0000928200000000, 0.0018891600000000, -0.0018573100000000 ] - [ 0.0000928600000000, -0.0018920100000000, -0.0001587300000000 ] - [ 0.0004452100000000, 0.0000006400000000, -0.0010204400000000 ] - [ -0.0004479800000000, 0.0000000000000000, -0.0010155500000000 ] - [ -0.0000012800000000, 0.0002577700000000, -0.0010202200000000 ] - [ -0.0000020400000000, -0.0002588400000000, -0.0010107200000000 ] - [ -0.0005127500000000, 0.0015483500000000, 0.0057835600000000 ] - [ -0.0005102800000000, -0.0015630600000000, -0.0038036100000000 ] - [ 0.0021823600000000, -0.0000045100000000, 0.0010222700000000 ] - [ -0.0011543800000000, 0.0000027300000000, 0.0010111000000000 ] - [ 0.0000917200000000, 0.0011699800000000, -0.0010044100000000 ] - [ 0.0000930100000000, -0.0011714000000000, 0.0030277400000000 ] - [ 0.0021200900000000, -0.0000019600000000, 0.0010015200000000 ] - [ -0.0006442700000000, -0.0000000800000000, 0.0010113100000000 ] - [ 0.0082036500000000, 0.0049500100000000, 0.0064192500000000 ] - [ 0.0082079000000000, -0.0049914900000000, -0.0064557000000000 ] - [ 0.0009191000000000, 0.0000061200000000, -0.0000027900000000 ] - [ -0.0004037900000000, 0.0000049300000000, -0.0000072100000000 ] - [ -0.0000068200000000, 0.0002427700000000, -0.0004356700000000 ] - [ -0.0000091200000000, -0.0002452900000000, 0.0004398700000000 ] - [ 0.0004540300000000, 0.0000020500000000, 0.0000019400000000 ] - [ -0.0004303900000000, 0.0000003000000000, 0.0000016900000000 ] - [ -0.6806888400000000, 0.0093988300000000, 0.0074871400000000 ] - [ 0.0149468400000000, 0.0000119900000000, 0.0001667900000000 ] - [ -0.0009415900000000, -0.0091639800000000, 0.0013815800000000 ] - [ -0.0009358500000000, 0.0091780600000000, -0.0010762100000000 ] - [ -0.0009787900000000, -0.0000017700000000, 0.0001675200000000 ] - [ 0.0009372000000000, -0.0000003000000000, 0.0001613500000000 ] - [ -0.0000101900000000, -0.0005470200000000, 0.0002619900000000 ] - [ -0.0000087800000000, 0.0005487100000000, 0.0000641200000000 ] - [ -0.0003031700000000, -0.0012493100000000, -0.0064318100000000 ] - [ -0.0003174400000000, 0.0012557200000000, 0.0061734500000000 ] - [ -0.0024783600000000, 0.0000024200000000, -0.0001722300000000 ] - [ 0.0028332500000000, -0.0000054100000000, -0.0001576000000000 ] - [ 0.0002216800000000, -0.0062645800000000, 0.0031604500000000 ] - [ 0.0002096900000000, 0.0062735400000000, -0.0034814900000000 ] - [ -0.0106422700000000, 0.0000148700000000, -0.0001416300000000 ] - [ 0.0032986700000000, -0.0000006500000000, -0.0001576700000000 ] - [ 0.0095971800000000, -0.0110624500000000, 0.0021309100000000 ] - [ 0.0097165700000000, 0.0111728100000000, -0.0023604800000000 ] - [ -0.0095990100000000, 0.0000015200000000, -0.0000970400000000 ] - [ 0.0018972600000000, -0.0000047000000000, -0.0000941300000000 ] - [ -0.0000024900000000, -0.0000409000000000, -0.0001182400000000 ] - [ -0.0000038500000000, 0.0000406800000000, -0.0000612600000000 ] - [ -0.0000736400000000, 0.0000001600000000, -0.0000895200000000 ] - [ 0.0000790100000000, -0.0000004700000000, -0.0000907400000000 ] - [ 0.0054665900000000, 0.0038425200000000, -0.0074121900000000 ] - [ 0.0054984300000000, -0.0038929300000000, 0.0074516900000000 ] - [ 0.0006908100000000, 0.0000055600000000, -0.0000005600000000 ] - [ -0.0012163500000000, -0.0000060000000000, -0.0000043200000000 ] - [ 0.0000965700000000, 0.0003709800000000, 0.0007228300000000 ] - [ 0.0000911800000000, -0.0003730900000000, -0.0007179600000000 ] - [ 0.0005337200000000, 0.0000021700000000, 0.0000011000000000 ] - [ -0.0005505200000000, -0.0000007400000000, 0.0000013800000000 ] - [ -0.0009420900000000, -0.0000013500000000, 0.0001033100000000 ] - [ 0.0010451200000000, -0.0000008600000000, 0.0000945000000000 ] - [ -0.0000045300000000, -0.0006045800000000, 0.0003357500000000 ] - [ -0.0000032600000000, 0.0006069100000000, -0.0001516500000000 ] - [ -0.0085962100000000, -0.0000037800000000, 0.0001015600000000 ] - [ 0.0020813000000000, -0.0000006600000000, 0.0000877500000000 ] - [ 0.0001028700000000, -0.0011381800000000, -0.0003154700000000 ] - [ 0.0001073400000000, 0.0011439300000000, 0.0004990400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0025387800000000, -0.0014657700000000, -0.0016778000000000 ] - [ -0.0023978200000000, -0.0016328100000000, -0.0014804700000000 ] - [ 0.0002151400000000, 0.0028929700000000, -0.0014804700000000 ] - [ -0.0006646500000000, 0.0003837400000000, 0.0002672300000000 ] - [ -0.0013313700000000, 0.0007686700000000, -0.0007745100000000 ] - [ 0.0020176800000000, 0.0009106900000000, -0.0024696400000000 ] - [ 0.0002201600000000, -0.0022027100000000, -0.0024696400000000 ] - [ 0.0002771200000000, -0.0001599900000000, -0.0007943100000000 ] - [ 0.0026129600000000, -0.0012601700000000, -0.0014804700000000 ] - [ -0.0026129600000000, -0.0012601700000000, -0.0014804700000000 ] - [ 0.0000000000000000, 0.0029315300000000, -0.0016778000000000 ] - [ 0.0000000000000000, -0.0007674700000000, 0.0002672300000000 ] - [ -0.0017975200000000, 0.0012920200000000, -0.0024696400000000 ] - [ 0.0017975200000000, 0.0012920200000000, -0.0024696400000000 ] - [ 0.0000000000000000, -0.0015373300000000, -0.0007745100000000 ] - [ 0.0000000000000000, 0.0003199900000000, -0.0007943100000000 ] - [ 0.0023978200000000, -0.0016328100000000, -0.0014804700000000 ] - [ -0.0025387800000000, -0.0014657700000000, -0.0016778000000000 ] - [ -0.0002151400000000, 0.0028929700000000, -0.0014804700000000 ] - [ 0.0006646500000000, 0.0003837400000000, 0.0002672300000000 ] - [ -0.0020176800000000, 0.0009106900000000, -0.0024696400000000 ] - [ 0.0013313700000000, 0.0007686700000000, -0.0007745100000000 ] - [ -0.0002201600000000, -0.0022027100000000, -0.0024696400000000 ] - [ -0.0002771200000000, -0.0001599900000000, -0.0007943100000000 ] - [ 0.0730664000000000, 0.0421849100000000, 0.1188731100000000 ] - [ 0.0015750100000000, 0.0003422800000000, 0.0023502400000000 ] - [ -0.0000721400000000, -0.0000416500000000, 0.0019883000000000 ] - [ 0.0010839300000000, 0.0011928600000000, 0.0023502400000000 ] - [ -0.0007687600000000, -0.0004438400000000, -0.0028054400000000 ] - [ -0.0006450500000000, -0.0001939800000000, -0.0012893900000000 ] - [ -0.0006462900000000, -0.0003731400000000, -0.0013722200000000 ] - [ -0.0004905100000000, -0.0004616400000000, -0.0012893900000000 ] - [ 0.0000000000000000, -0.0843698100000000, 0.1188731100000000 ] - [ 0.0000000000000000, 0.0000833000000000, 0.0019883000000000 ] - [ 0.0004910800000000, -0.0015351300000000, 0.0023502400000000 ] - [ -0.0004910800000000, -0.0015351300000000, 0.0023502400000000 ] - [ 0.0000000000000000, 0.0008876900000000, -0.0028054400000000 ] - [ 0.0000000000000000, 0.0007462700000000, -0.0013722200000000 ] - [ -0.0001545400000000, 0.0006556200000000, -0.0012893900000000 ] - [ 0.0001545400000000, 0.0006556200000000, -0.0012893900000000 ] - [ -0.0730664000000000, 0.0421849100000000, 0.1188731100000000 ] - [ -0.0015750100000000, 0.0003422800000000, 0.0023502400000000 ] - [ -0.0010839300000000, 0.0011928600000000, 0.0023502400000000 ] - [ 0.0000721400000000, -0.0000416500000000, 0.0019883000000000 ] - [ 0.0007687600000000, -0.0004438400000000, -0.0028054400000000 ] - [ 0.0006450500000000, -0.0001939800000000, -0.0012893900000000 ] - [ 0.0004905100000000, -0.0004616400000000, -0.0012893900000000 ] - [ 0.0006462900000000, -0.0003731400000000, -0.0013722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4313033100000000 ] - [ 0.0000000000000000, 0.0004250500000000, 0.0035584000000000 ] - [ -0.0003681000000000, -0.0002125200000000, 0.0035584000000000 ] - [ 0.0003681000000000, -0.0002125200000000, 0.0035584000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063645300000000 ] - [ 0.0000000000000000, -0.0000601400000000, -0.0035652200000000 ] - [ 0.0000520800000000, 0.0000300700000000, -0.0035652200000000 ] - [ -0.0000520800000000, 0.0000300700000000, -0.0035652200000000 ] - [ 0.0045820700000000, -0.0026454600000000, 0.0007431200000000 ] - [ -0.0045820700000000, -0.0026454600000000, 0.0007431200000000 ] - [ 0.0000000000000000, 0.0052909200000000, 0.0007431200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027260300000000 ] - [ -0.0004437700000000, 0.0002562100000000, -0.0023506100000000 ] - [ 0.0004437700000000, 0.0002562100000000, -0.0023506100000000 ] - [ 0.0000000000000000, -0.0005124300000000, -0.0023506100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007802500000000 ] - [ 0.0038349700000000, 0.0022141200000000, 0.0021555000000000 ] - [ -0.0038349700000000, 0.0022141200000000, 0.0021555000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004745000000000 ] - [ 0.0000000000000000, -0.0044282400000000, 0.0021555000000000 ] - [ -0.0009711400000000, -0.0005606900000000, 0.0017127100000000 ] - [ 0.0009711400000000, -0.0005606900000000, 0.0017127100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014616300000000 ] - [ 0.0000000000000000, 0.0011213700000000, 0.0017127100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.8012795200000000 ] - [ 0.0000000000000000, -0.0014224800000000, -0.0074584700000000 ] - [ 0.0012319100000000, 0.0007112400000000, -0.0074584700000000 ] - [ -0.0012319100000000, 0.0007112400000000, -0.0074584700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079682000000000 ] - [ 0.0000000000000000, -0.0001132200000000, 0.0040683800000000 ] - [ 0.0000980500000000, 0.0000566100000000, 0.0040683800000000 ] - [ -0.0000980500000000, 0.0000566100000000, 0.0040683800000000 ] - [ -0.0062948500000000, 0.0036343400000000, 0.0039664400000000 ] - [ 0.0062948500000000, 0.0036343400000000, 0.0039664400000000 ] - [ 0.0000000000000000, -0.0072686700000000, 0.0039664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025889200000000 ] - [ 0.0033019100000000, -0.0019063600000000, 0.0050785100000000 ] - [ -0.0033019100000000, -0.0019063600000000, 0.0050785100000000 ] - [ 0.0000000000000000, 0.0038127200000000, 0.0050785100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023965400000000 ] - [ 0.0041429900000000, -0.0023919600000000, -0.0045005800000000 ] - [ -0.0041429900000000, -0.0023919600000000, -0.0045005800000000 ] - [ 0.0000000000000000, 0.0047839100000000, -0.0045005800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011909100000000 ] - [ -0.0002681400000000, 0.0001548100000000, 0.0019993000000000 ] - [ 0.0002681400000000, 0.0001548100000000, 0.0019993000000000 ] - [ 0.0000000000000000, -0.0003096200000000, 0.0019993000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009433000000000 ] - [ -0.0065719300000000, -0.0037943100000000, -0.0042601000000000 ] - [ 0.0065719300000000, -0.0037943100000000, -0.0042601000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022758300000000 ] - [ 0.0000000000000000, 0.0075886100000000, -0.0042601000000000 ] - [ 0.0002973900000000, 0.0001717000000000, 0.0016896900000000 ] - [ -0.0002973900000000, 0.0001717000000000, 0.0016896900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014030800000000 ] - [ 0.0000000000000000, -0.0003433900000000, 0.0016896900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0149055900000000 ] - [ 0.0000000000000000, -0.0005781100000000, 0.0002078500000000 ] - [ 0.0005006600000000, 0.0002890500000000, 0.0002078500000000 ] - [ -0.0005006600000000, 0.0002890500000000, 0.0002078500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171835400000000 ] - [ 0.0000000000000000, 0.0002291600000000, 0.0005836800000000 ] - [ -0.0001984600000000, -0.0001145800000000, 0.0005836800000000 ] - [ 0.0001984600000000, -0.0001145800000000, 0.0005836800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028660000000000, 0.0016546900000000, 0.0014818900000000 ] - [ 0.0020803900000000, 0.0018205500000000, 0.0012862200000000 ] - [ -0.0005364500000000, -0.0027119500000000, 0.0012862200000000 ] - [ 0.0003387500000000, -0.0001955800000000, -0.0004562900000000 ] - [ 0.0010250300000000, -0.0005918000000000, 0.0005697600000000 ] - [ -0.0023689200000000, -0.0007350200000000, 0.0022840500000000 ] - [ -0.0005479100000000, 0.0024190600000000, 0.0022840500000000 ] - [ -0.0006037800000000, 0.0003485900000000, 0.0005958600000000 ] - [ -0.0026168400000000, 0.0008913900000000, 0.0012862200000000 ] - [ 0.0026168400000000, 0.0008913900000000, 0.0012862200000000 ] - [ 0.0000000000000000, -0.0033093700000000, 0.0014818900000000 ] - [ 0.0000000000000000, 0.0003911600000000, -0.0004562900000000 ] - [ 0.0018210100000000, -0.0016840300000000, 0.0022840500000000 ] - [ -0.0018210100000000, -0.0016840300000000, 0.0022840500000000 ] - [ 0.0000000000000000, 0.0011836000000000, 0.0005697600000000 ] - [ 0.0000000000000000, -0.0006971800000000, 0.0005958600000000 ] - [ -0.0020803900000000, 0.0018205500000000, 0.0012862200000000 ] - [ 0.0028660000000000, 0.0016546900000000, 0.0014818900000000 ] - [ 0.0005364500000000, -0.0027119500000000, 0.0012862200000000 ] - [ -0.0003387500000000, -0.0001955800000000, -0.0004562900000000 ] - [ 0.0023689200000000, -0.0007350200000000, 0.0022840500000000 ] - [ -0.0010250300000000, -0.0005918000000000, 0.0005697600000000 ] - [ 0.0005479100000000, 0.0024190600000000, 0.0022840500000000 ] - [ 0.0006037800000000, 0.0003485900000000, 0.0005958600000000 ] - [ -0.0751023600000000, -0.0433603700000000, -0.1183366500000000 ] - [ -0.0018944800000000, -0.0005275300000000, -0.0021599500000000 ] - [ -0.0002590300000000, -0.0001495500000000, -0.0017959900000000 ] - [ -0.0014040900000000, -0.0013769100000000, -0.0021599500000000 ] - [ 0.0004459200000000, 0.0002574500000000, 0.0030146300000000 ] - [ 0.0003220500000000, 0.0000070500000000, 0.0014938000000000 ] - [ 0.0003254500000000, 0.0001879000000000, 0.0015770300000000 ] - [ 0.0001671300000000, 0.0002753800000000, 0.0014938000000000 ] - [ 0.0000000000000000, 0.0867207300000000, -0.1183366500000000 ] - [ 0.0000000000000000, 0.0002991000000000, -0.0017959900000000 ] - [ -0.0004903900000000, 0.0019044300000000, -0.0021599500000000 ] - [ 0.0004903900000000, 0.0019044300000000, -0.0021599500000000 ] - [ 0.0000000000000000, -0.0005149000000000, 0.0030146300000000 ] - [ 0.0000000000000000, -0.0003758000000000, 0.0015770300000000 ] - [ 0.0001549200000000, -0.0002824300000000, 0.0014938000000000 ] - [ -0.0001549200000000, -0.0002824300000000, 0.0014938000000000 ] - [ 0.0751023600000000, -0.0433603700000000, -0.1183366500000000 ] - [ 0.0018944800000000, -0.0005275300000000, -0.0021599500000000 ] - [ 0.0014040900000000, -0.0013769100000000, -0.0021599500000000 ] - [ 0.0002590300000000, -0.0001495500000000, -0.0017959900000000 ] - [ -0.0004459200000000, 0.0002574500000000, 0.0030146300000000 ] - [ -0.0003220500000000, 0.0000070500000000, 0.0014938000000000 ] - [ -0.0001671300000000, 0.0002753800000000, 0.0014938000000000 ] - [ -0.0003254500000000, 0.0001879000000000, 0.0015770300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.4022884000000000 ] - [ 0.0000000000000000, -0.0004214700000000, -0.0055894200000000 ] - [ 0.0003650100000000, 0.0002107400000000, -0.0055894200000000 ] - [ -0.0003650100000000, 0.0002107400000000, -0.0055894200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043758800000000 ] - [ 0.0000000000000000, 0.0000600600000000, 0.0015475300000000 ] - [ -0.0000520100000000, -0.0000300300000000, 0.0015475300000000 ] - [ 0.0000520100000000, -0.0000300300000000, 0.0015475300000000 ] - [ -0.0045825500000000, 0.0026457400000000, 0.0012796700000000 ] - [ 0.0045825500000000, 0.0026457400000000, 0.0012796700000000 ] - [ 0.0000000000000000, -0.0052914800000000, 0.0012796700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006920500000000 ] - [ 0.0004499200000000, -0.0002597600000000, 0.0043917200000000 ] - [ -0.0004499200000000, -0.0002597600000000, 0.0043917200000000 ] - [ 0.0000000000000000, 0.0005195200000000, 0.0043917200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028091500000000 ] - [ -0.0038817300000000, -0.0022411200000000, -0.0021475500000000 ] - [ 0.0038817300000000, -0.0022411200000000, -0.0021475500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004880700000000 ] - [ 0.0000000000000000, 0.0044822400000000, -0.0021475500000000 ] - [ 0.0009720100000000, 0.0005611900000000, -0.0017214400000000 ] - [ -0.0009720100000000, 0.0005611900000000, -0.0017214400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014682400000000 ] - [ 0.0000000000000000, -0.0011223700000000, -0.0017214400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.7696121100000000 ] - [ 0.0000000000000000, 0.0014136000000000, 0.0077777000000000 ] - [ -0.0012242200000000, -0.0007068000000000, 0.0077777000000000 ] - [ 0.0012242200000000, -0.0007068000000000, 0.0077777000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0076976300000000 ] - [ 0.0000000000000000, 0.0001152100000000, -0.0037696700000000 ] - [ -0.0000997700000000, -0.0000576000000000, -0.0037696700000000 ] - [ 0.0000997700000000, -0.0000576000000000, -0.0037696700000000 ] - [ 0.0063107200000000, -0.0036435000000000, -0.0042729900000000 ] - [ -0.0063107200000000, -0.0036435000000000, -0.0042729900000000 ] - [ 0.0000000000000000, 0.0072869900000000, -0.0042729900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022639700000000 ] - [ -0.0033411600000000, 0.0019290200000000, -0.0054117300000000 ] - [ 0.0033411600000000, 0.0019290200000000, -0.0054117300000000 ] - [ 0.0000000000000000, -0.0038580400000000, -0.0054117300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027103800000000 ] - [ -0.0041441600000000, 0.0023926300000000, 0.0043511600000000 ] - [ 0.0041441600000000, 0.0023926300000000, 0.0043511600000000 ] - [ 0.0000000000000000, -0.0047852700000000, 0.0043511600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010127800000000 ] - [ 0.0002677600000000, -0.0001545900000000, -0.0021935200000000 ] - [ -0.0002677600000000, -0.0001545900000000, -0.0021935200000000 ] - [ 0.0000000000000000, 0.0003091800000000, -0.0021935200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011353800000000 ] - [ 0.0065420600000000, 0.0037770600000000, 0.0042678500000000 ] - [ -0.0065420600000000, 0.0037770600000000, 0.0042678500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022747900000000 ] - [ 0.0000000000000000, -0.0075541300000000, 0.0042678500000000 ] - [ -0.0003020600000000, -0.0001743900000000, -0.0016967700000000 ] - [ 0.0003020600000000, -0.0001743900000000, -0.0016967700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014077200000000 ] - [ 0.0000000000000000, 0.0003487900000000, -0.0016967700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0147086900000000 ] - [ 0.0000000000000000, 0.0005766100000000, -0.0000265500000000 ] - [ -0.0004993500000000, -0.0002883000000000, -0.0000265500000000 ] - [ 0.0004993500000000, -0.0002883000000000, -0.0000265500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0172882200000000 ] - [ 0.0000000000000000, -0.0002313500000000, -0.0003911700000000 ] - [ 0.0002003500000000, 0.0001156700000000, -0.0003911700000000 ] - [ -0.0002003500000000, 0.0001156700000000, -0.0003911700000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004664200000000, -0.0001232900000000, -0.0002328100000000 ] - [ -0.0006830400000000, 0.0002149600000000, -0.0001200000000000 ] - [ -0.0001422500000000, 0.0002623900000000, -0.0001885700000000 ] - [ -0.0001844400000000, -0.0000697700000000, 0.0000031900000000 ] - [ 0.0032953200000000, -0.0005827600000000, -0.0019073800000000 ] - [ -0.0013589800000000, 0.0002500400000000, 0.0004423100000000 ] - [ -0.0002913000000000, 0.0006184000000000, 0.0002058900000000 ] - [ -0.0001236100000000, -0.0003478500000000, -0.0003089300000000 ] - [ 0.0002508100000000, -0.0001974000000000, -0.0000895100000000 ] - [ -0.0003091800000000, -0.0001940900000000, -0.0000959800000000 ] - [ -0.0000013700000000, 0.0002503500000000, -0.0001650900000000 ] - [ -0.0000003700000000, -0.0006384800000000, -0.0000274500000000 ] - [ 0.0022869200000000, -0.0001930600000000, -0.0001000200000000 ] - [ -0.0007303100000000, -0.0001942100000000, -0.0000944900000000 ] - [ -0.0000758400000000, 0.0005456400000000, -0.0003300200000000 ] - [ -0.0000750800000000, -0.0009311200000000, 0.0001384600000000 ] - [ 0.0008036300000000, 0.0003203300000000, 0.0000530700000000 ] - [ -0.0003531600000000, -0.0000225300000000, -0.0000716700000000 ] - [ 0.0001459100000000, 0.0002645200000000, -0.0001939300000000 ] - [ 0.0001877400000000, -0.0000691700000000, -0.0000022600000000 ] - [ 0.0036438500000000, 0.0007829900000000, 0.0016916900000000 ] - [ -0.0010264400000000, -0.0000567800000000, -0.0006285200000000 ] - [ 0.0002051400000000, 0.0005428300000000, 0.0001180900000000 ] - [ 0.0000361300000000, -0.0004250700000000, -0.0003963800000000 ] - [ 0.0013225100000000, 0.0008353900000000, 0.0000139600000000 ] - [ -0.0033575800000000, -0.0027459500000000, -0.0004191000000000 ] - [ 0.0043401200000000, 0.0004972300000000, 0.0007768600000000 ] - [ -0.0012521600000000, -0.0006980200000000, -0.0000769000000000 ] - [ -0.0000758200000000, -0.0000578500000000, 0.0001406500000000 ] - [ -0.0002561100000000, -0.0001417900000000, 0.0000467800000000 ] - [ -0.0001267900000000, -0.0000663100000000, 0.0000921500000000 ] - [ -0.0002102900000000, -0.0001326900000000, 0.0000975800000000 ] - [ 0.0018301700000000, 0.0026326000000000, -0.0006566200000000 ] - [ 0.0015173400000000, -0.0022839500000000, 0.0008762900000000 ] - [ 0.0014021800000000, 0.0001998600000000, 0.0000944000000000 ] - [ -0.0000477500000000, 0.0001909800000000, 0.0000966500000000 ] - [ 0.0000047200000000, 0.0001468200000000, 0.0001439500000000 ] - [ 0.0000036200000000, 0.0002398500000000, 0.0000473300000000 ] - [ -0.0000144300000000, 0.0001956000000000, 0.0000953600000000 ] - [ 0.0000166300000000, 0.0001946000000000, 0.0000954400000000 ] - [ -0.0030323800000000, 0.0025624800000000, 0.0006100500000000 ] - [ 0.0015797700000000, -0.0010685200000000, 0.0001917800000000 ] - [ 0.0046906900000000, -0.0006274700000000, -0.0005789000000000 ] - [ -0.0009204100000000, 0.0005012500000000, 0.0002671200000000 ] - [ 0.0000751300000000, -0.0000524300000000, 0.0001429600000000 ] - [ 0.0002531200000000, -0.0001364300000000, 0.0000498400000000 ] - [ 0.0002051700000000, -0.0001271300000000, 0.0000979700000000 ] - [ 0.0001206900000000, -0.0000615200000000, 0.0000923800000000 ] - [ -0.0010067400000000, 0.0015311400000000, -0.0036392900000000 ] - [ -0.0010030500000000, -0.0015136100000000, 0.0015985400000000 ] - [ 0.0016318300000000, 0.0000028900000000, -0.0010118800000000 ] - [ -0.0004082700000000, -0.0000003300000000, -0.0010156000000000 ] - [ 0.0000011800000000, 0.0000219600000000, -0.0007058600000000 ] - [ -0.0000002100000000, -0.0000226800000000, -0.0013212400000000 ] - [ 0.0000378000000000, 0.0000008600000000, -0.0010136400000000 ] - [ -0.0000244200000000, 0.0000000500000000, -0.0010130500000000 ] - [ 0.0008425100000000, 0.0000004100000000, 0.0010014400000000 ] - [ -0.0007070700000000, -0.0000006900000000, 0.0010104000000000 ] - [ -0.0000143300000000, 0.0004002100000000, 0.0007251400000000 ] - [ -0.0000133300000000, -0.0003996800000000, 0.0013008900000000 ] - [ 0.0012914200000000, 0.0000010900000000, 0.0010091600000000 ] - [ -0.0003716500000000, -0.0000001300000000, 0.0010156700000000 ] - [ -0.0000189200000000, 0.0002038100000000, 0.0011029800000000 ] - [ -0.0000195900000000, -0.0002033400000000, 0.0009270600000000 ] - [ -0.0018482600000000, 0.0000076500000000, 0.0000006800000000 ] - [ 0.0009707500000000, -0.0000022100000000, -0.0000008100000000 ] - [ 0.0025707500000000, -0.0025426900000000, 0.0019187200000000 ] - [ 0.0025864900000000, 0.0025690800000000, -0.0019398400000000 ] - [ -0.0001237600000000, 0.0000006300000000, -0.0000000900000000 ] - [ 0.0001220700000000, -0.0000002200000000, 0.0000004800000000 ] - [ -0.0000005600000000, -0.0000702500000000, -0.0000621900000000 ] - [ -0.0000025400000000, 0.0000699100000000, 0.0000621000000000 ] - [ 0.0097067100000000, -0.0111795900000000, 0.0043134800000000 ] - [ 0.0096062700000000, 0.0110555100000000, -0.0039744100000000 ] - [ -0.0095998300000000, -0.0000302200000000, 0.0001514500000000 ] - [ 0.0018968600000000, 0.0000026000000000, 0.0001593700000000 ] - [ -0.0000051500000000, -0.0000403700000000, -0.0001096800000000 ] - [ -0.0000028700000000, 0.0000416400000000, 0.0004261200000000 ] - [ -0.0000723800000000, -0.0000015300000000, 0.0001590400000000 ] - [ 0.0000799800000000, -0.0000004100000000, 0.0001580700000000 ] - [ -0.0009415500000000, -0.0000002200000000, -0.0001854300000000 ] - [ 0.0010440800000000, 0.0000015000000000, -0.0001544400000000 ] - [ -0.0000038800000000, -0.0006044200000000, 0.0003426200000000 ] - [ -0.0000045500000000, 0.0006047200000000, -0.0006574900000000 ] - [ -0.0085975400000000, -0.0000043200000000, -0.0001273000000000 ] - [ 0.0020811600000000, -0.0000001000000000, -0.0001612000000000 ] - [ 0.0001045800000000, -0.0011420800000000, -0.0003576900000000 ] - [ 0.0001060700000000, 0.0011400400000000, 0.0000407900000000 ] - [ -0.0294487100000000, 0.0000997000000000, -0.0001064800000000 ] - [ 0.0021866700000000, -0.0000000800000000, -0.0000920800000000 ] - [ 0.0001751000000000, -0.0011639900000000, -0.0001418600000000 ] - [ 0.0001722600000000, 0.0011607400000000, -0.0000418400000000 ] - [ -0.0000932200000000, 0.0000000000000000, -0.0000920400000000 ] - [ 0.0000970300000000, -0.0000001800000000, -0.0000916600000000 ] - [ 0.0000003800000000, -0.0000562500000000, -0.0000848100000000 ] - [ 0.0000002900000000, 0.0000559500000000, -0.0000984200000000 ] - [ -0.0013504200000000, 0.0000041700000000, -0.0000010300000000 ] - [ 0.0009359500000000, -0.0000020800000000, 0.0000005600000000 ] - [ 0.0010514200000000, -0.0013818300000000, -0.0017204400000000 ] - [ 0.0010509800000000, 0.0013912900000000, 0.0017337300000000 ] - [ -0.0001509100000000, 0.0000009200000000, 0.0000005500000000 ] - [ 0.0001476600000000, -0.0000006000000000, -0.0000002400000000 ] - [ 0.0000673100000000, -0.0001253200000000, 0.0002067000000000 ] - [ 0.0000647700000000, 0.0001251200000000, -0.0002065000000000 ] - [ 0.0000178100000000, -0.0000378900000000, 0.0007045200000000 ] - [ 0.0000205100000000, 0.0000387900000000, -0.0005190200000000 ] - [ -0.0000474400000000, -0.0000013600000000, 0.0000906500000000 ] - [ 0.0000413000000000, 0.0000005700000000, 0.0000922000000000 ] - [ 0.0007758000000000, -0.0007606200000000, -0.0016154300000000 ] - [ 0.0007758700000000, 0.0007552600000000, 0.0017874200000000 ] - [ -0.0005368200000000, -0.0000033600000000, 0.0000939900000000 ] - [ 0.0001217500000000, 0.0000009900000000, 0.0000907700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017914800000000, -0.0010343100000000, -0.0034970000000000 ] - [ -0.0003548200000000, 0.0001323700000000, -0.0002982700000000 ] - [ -0.0002920500000000, 0.0002411000000000, -0.0002982700000000 ] - [ -0.0000267100000000, 0.0000154200000000, -0.0002826000000000 ] - [ -0.0010139500000000, 0.0005854000000000, -0.0019930500000000 ] - [ 0.0002048300000000, 0.0000264900000000, -0.0000801100000000 ] - [ 0.0000794700000000, -0.0001906300000000, -0.0000801100000000 ] - [ -0.0003299300000000, 0.0001904900000000, 0.0000080500000000 ] - [ 0.0000000000000000, 0.0020686200000000, -0.0034970000000000 ] - [ 0.0000000000000000, -0.0000308500000000, -0.0002826000000000 ] - [ 0.0000627700000000, -0.0003734700000000, -0.0002982700000000 ] - [ -0.0000627700000000, -0.0003734700000000, -0.0002982700000000 ] - [ 0.0000000000000000, -0.0011708100000000, -0.0019930500000000 ] - [ 0.0000000000000000, -0.0003809700000000, 0.0000080500000000 ] - [ -0.0001253500000000, 0.0001641400000000, -0.0000801100000000 ] - [ 0.0001253500000000, 0.0001641400000000, -0.0000801100000000 ] - [ -0.0017914800000000, -0.0010343100000000, -0.0034970000000000 ] - [ 0.0003548200000000, 0.0001323700000000, -0.0002982700000000 ] - [ 0.0000267100000000, 0.0000154200000000, -0.0002826000000000 ] - [ 0.0002920500000000, 0.0002411000000000, -0.0002982700000000 ] - [ 0.0010139500000000, 0.0005854000000000, -0.0019930500000000 ] - [ -0.0002048300000000, 0.0000264900000000, -0.0000801100000000 ] - [ 0.0003299300000000, 0.0001904900000000, 0.0000080500000000 ] - [ -0.0000794700000000, -0.0001906300000000, -0.0000801100000000 ] - [ 0.0003606400000000, -0.0000442500000000, 0.0024125700000000 ] - [ 0.0003123300000000, 0.0001803200000000, 0.0010205600000000 ] - [ 0.0001420000000000, 0.0003344500000000, 0.0024125700000000 ] - [ -0.0000725500000000, -0.0000418900000000, 0.0006364400000000 ] - [ -0.0004005900000000, -0.0001950000000000, -0.0007133500000000 ] - [ -0.0003806800000000, -0.0002197800000000, -0.0005437700000000 ] - [ -0.0003691700000000, -0.0002494200000000, -0.0007133500000000 ] - [ -0.0002547000000000, -0.0001470500000000, -0.0003501500000000 ] - [ 0.0002186400000000, -0.0002902000000000, 0.0024125700000000 ] - [ -0.0002186400000000, -0.0002902000000000, 0.0024125700000000 ] - [ 0.0000000000000000, -0.0003606400000000, 0.0010205600000000 ] - [ 0.0000000000000000, 0.0000837800000000, 0.0006364400000000 ] - [ -0.0000314200000000, 0.0004444300000000, -0.0007133500000000 ] - [ 0.0000314200000000, 0.0004444300000000, -0.0007133500000000 ] - [ 0.0000000000000000, 0.0004395700000000, -0.0005437700000000 ] - [ 0.0000000000000000, 0.0002941100000000, -0.0003501500000000 ] - [ -0.0003123300000000, 0.0001803200000000, 0.0010205600000000 ] - [ -0.0003606400000000, -0.0000442500000000, 0.0024125700000000 ] - [ -0.0001420000000000, 0.0003344500000000, 0.0024125700000000 ] - [ 0.0000725500000000, -0.0000418900000000, 0.0006364400000000 ] - [ 0.0003806800000000, -0.0002197800000000, -0.0005437700000000 ] - [ 0.0004005900000000, -0.0001950000000000, -0.0007133500000000 ] - [ 0.0003691700000000, -0.0002494200000000, -0.0007133500000000 ] - [ 0.0002547000000000, -0.0001470500000000, -0.0003501500000000 ] - [ -0.0009796800000000, 0.0005656200000000, 0.0009399100000000 ] - [ 0.0009796800000000, 0.0005656200000000, 0.0009399100000000 ] - [ 0.0000000000000000, -0.0011312400000000, 0.0009399100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002977300000000 ] - [ 0.0002295400000000, -0.0001325300000000, -0.0023614800000000 ] - [ -0.0002295400000000, -0.0001325300000000, -0.0023614800000000 ] - [ 0.0000000000000000, 0.0002650500000000, -0.0023614800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016735400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0107247000000000 ] - [ 0.0000000000000000, 0.0000414100000000, 0.0010159700000000 ] - [ -0.0000358600000000, -0.0000207100000000, 0.0010159700000000 ] - [ 0.0000358600000000, -0.0000207100000000, 0.0010159700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033340300000000 ] - [ 0.0000000000000000, -0.0000915700000000, 0.0006668100000000 ] - [ 0.0000793000000000, 0.0000457900000000, 0.0006668100000000 ] - [ -0.0000793000000000, 0.0000457900000000, 0.0006668100000000 ] - [ 0.0000000000000000, 0.0022401800000000, -0.0011500500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006025800000000 ] - [ 0.0019400500000000, -0.0011200900000000, -0.0011500500000000 ] - [ -0.0019400500000000, -0.0011200900000000, -0.0011500500000000 ] - [ 0.0000000000000000, -0.0003996600000000, 0.0007864400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004537600000000 ] - [ -0.0003461200000000, 0.0001998300000000, 0.0007864400000000 ] - [ 0.0003461200000000, 0.0001998300000000, 0.0007864400000000 ] - [ 0.0022230500000000, -0.0012834800000000, -0.0043023900000000 ] - [ -0.0022230500000000, -0.0012834800000000, -0.0043023900000000 ] - [ 0.0000000000000000, 0.0025669500000000, -0.0043023900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009496900000000 ] - [ -0.0000283700000000, 0.0000163800000000, 0.0022534800000000 ] - [ 0.0000283700000000, 0.0000163800000000, 0.0022534800000000 ] - [ 0.0000000000000000, -0.0000327600000000, 0.0022534800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011941900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0147386900000000 ] - [ 0.0000000000000000, -0.0002829300000000, -0.0000452400000000 ] - [ 0.0002450200000000, 0.0001414600000000, -0.0000452400000000 ] - [ -0.0002450200000000, 0.0001414600000000, -0.0000452400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169431400000000 ] - [ 0.0000000000000000, 0.0004681700000000, 0.0003346100000000 ] - [ -0.0004054500000000, -0.0002340800000000, 0.0003346100000000 ] - [ 0.0004054500000000, -0.0002340800000000, 0.0003346100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0310648400000000 ] - [ 0.0000000000000000, 0.0000567900000000, -0.0007016100000000 ] - [ -0.0000491800000000, -0.0000283900000000, -0.0007016100000000 ] - [ 0.0000491800000000, -0.0000283900000000, -0.0007016100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015302100000000 ] - [ 0.0000000000000000, -0.0000077900000000, 0.0004065600000000 ] - [ 0.0000067500000000, 0.0000039000000000, 0.0004065600000000 ] - [ -0.0000067500000000, 0.0000039000000000, 0.0004065600000000 ] - [ 0.0000000000000000, -0.0019627500000000, 0.0001557200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001374100000000 ] - [ -0.0016997900000000, 0.0009813800000000, 0.0001557200000000 ] - [ 0.0016997900000000, 0.0009813800000000, 0.0001557200000000 ] - [ 0.0000000000000000, 0.0006755000000000, 0.0008063600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002711100000000 ] - [ 0.0005850000000000, -0.0003377500000000, 0.0008063600000000 ] - [ -0.0005850000000000, -0.0003377500000000, 0.0008063600000000 ] - [ 0.0006143100000000, -0.0003546700000000, 0.0006868200000000 ] - [ -0.0006143100000000, -0.0003546700000000, 0.0006868200000000 ] - [ 0.0000000000000000, 0.0007093400000000, 0.0006868200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003677600000000 ] - [ -0.0016972200000000, 0.0009798900000000, 0.0001976100000000 ] - [ 0.0016972200000000, 0.0009798900000000, 0.0001976100000000 ] - [ 0.0000000000000000, -0.0019597800000000, 0.0001976100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001528600000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0021073500000000, 0.0012166800000000, 0.0032847000000000 ] - [ 0.0000167600000000, 0.0000620100000000, 0.0001106500000000 ] - [ -0.0000453200000000, -0.0000455200000000, 0.0001106500000000 ] - [ -0.0003081600000000, 0.0001779200000000, 0.0000954100000000 ] - [ 0.0006716800000000, -0.0003878000000000, 0.0017245000000000 ] - [ -0.0005361800000000, 0.0001650100000000, -0.0001151300000000 ] - [ -0.0004109900000000, 0.0003818400000000, -0.0001151300000000 ] - [ 0.0000022700000000, -0.0000013100000000, -0.0002045400000000 ] - [ 0.0000000000000000, -0.0024333600000000, 0.0032847000000000 ] - [ 0.0000000000000000, -0.0003558300000000, 0.0000954100000000 ] - [ -0.0000620800000000, -0.0000164900000000, 0.0001106500000000 ] - [ 0.0000620800000000, -0.0000164900000000, 0.0001106500000000 ] - [ 0.0000000000000000, 0.0007755900000000, 0.0017245000000000 ] - [ 0.0000000000000000, 0.0000026200000000, -0.0002045400000000 ] - [ 0.0001251900000000, -0.0005468500000000, -0.0001151300000000 ] - [ -0.0001251900000000, -0.0005468500000000, -0.0001151300000000 ] - [ 0.0021073500000000, 0.0012166800000000, 0.0032847000000000 ] - [ -0.0000167600000000, 0.0000620100000000, 0.0001106500000000 ] - [ 0.0003081600000000, 0.0001779200000000, 0.0000954100000000 ] - [ 0.0000453200000000, -0.0000455200000000, 0.0001106500000000 ] - [ -0.0006716800000000, -0.0003878000000000, 0.0017245000000000 ] - [ 0.0005361800000000, 0.0001650100000000, -0.0001151300000000 ] - [ -0.0000022700000000, -0.0000013100000000, -0.0002045400000000 ] - [ 0.0004109900000000, 0.0003818400000000, -0.0001151300000000 ] - [ -0.0006848000000000, -0.0001461500000000, -0.0022145900000000 ] - [ -0.0006593400000000, -0.0003806700000000, -0.0008247500000000 ] - [ -0.0004689700000000, -0.0005199800000000, -0.0022145900000000 ] - [ -0.0002510200000000, -0.0001449200000000, -0.0004399700000000 ] - [ 0.0000641900000000, 0.0000023200000000, 0.0009019900000000 ] - [ 0.0000445100000000, 0.0000257000000000, 0.0007325700000000 ] - [ 0.0000341000000000, 0.0000544200000000, 0.0009019900000000 ] - [ -0.0000797100000000, -0.0000460200000000, 0.0005417600000000 ] - [ -0.0002158300000000, 0.0006661300000000, -0.0022145900000000 ] - [ 0.0002158300000000, 0.0006661300000000, -0.0022145900000000 ] - [ 0.0000000000000000, 0.0007613400000000, -0.0008247500000000 ] - [ 0.0000000000000000, 0.0002898500000000, -0.0004399700000000 ] - [ 0.0000300800000000, -0.0000567500000000, 0.0009019900000000 ] - [ -0.0000300800000000, -0.0000567500000000, 0.0009019900000000 ] - [ 0.0000000000000000, -0.0000513900000000, 0.0007325700000000 ] - [ 0.0000000000000000, 0.0000920400000000, 0.0005417600000000 ] - [ 0.0006593400000000, -0.0003806700000000, -0.0008247500000000 ] - [ 0.0006848000000000, -0.0001461500000000, -0.0022145900000000 ] - [ 0.0004689700000000, -0.0005199800000000, -0.0022145900000000 ] - [ 0.0002510200000000, -0.0001449200000000, -0.0004399700000000 ] - [ -0.0000445100000000, 0.0000257000000000, 0.0007325700000000 ] - [ -0.0000641900000000, 0.0000023200000000, 0.0009019900000000 ] - [ -0.0000341000000000, 0.0000544200000000, 0.0009019900000000 ] - [ 0.0000797100000000, -0.0000460200000000, 0.0005417600000000 ] - [ 0.0009735500000000, -0.0005620800000000, -0.0029395000000000 ] - [ -0.0009735500000000, -0.0005620800000000, -0.0029395000000000 ] - [ 0.0000000000000000, 0.0011241600000000, -0.0029395000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017373800000000 ] - [ -0.0002300800000000, 0.0001328400000000, 0.0003331300000000 ] - [ 0.0002300800000000, 0.0001328400000000, 0.0003331300000000 ] - [ 0.0000000000000000, -0.0002656700000000, 0.0003331300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003502400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0079094200000000 ] - [ 0.0000000000000000, -0.0000405200000000, 0.0010200000000000 ] - [ 0.0000350900000000, 0.0000202600000000, 0.0010200000000000 ] - [ -0.0000350900000000, 0.0000202600000000, 0.0010200000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053684300000000 ] - [ 0.0000000000000000, 0.0000923300000000, 0.0013618600000000 ] - [ -0.0000799600000000, -0.0000461600000000, 0.0013618600000000 ] - [ 0.0000799600000000, -0.0000461600000000, 0.0013618600000000 ] - [ 0.0000000000000000, -0.0022378700000000, 0.0011660400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006082800000000 ] - [ -0.0019380600000000, 0.0011189400000000, 0.0011660400000000 ] - [ 0.0019380600000000, 0.0011189400000000, 0.0011660400000000 ] - [ 0.0000000000000000, 0.0003960600000000, -0.0007851000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004543400000000 ] - [ 0.0003430000000000, -0.0001980300000000, -0.0007851000000000 ] - [ -0.0003430000000000, -0.0001980300000000, -0.0007851000000000 ] - [ -0.0022680100000000, 0.0013094300000000, 0.0045463300000000 ] - [ 0.0022680100000000, 0.0013094300000000, 0.0045463300000000 ] - [ 0.0000000000000000, -0.0026188700000000, 0.0045463300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012510400000000 ] - [ 0.0000289700000000, -0.0000167300000000, -0.0019402300000000 ] - [ -0.0000289700000000, -0.0000167300000000, -0.0019402300000000 ] - [ 0.0000000000000000, 0.0000334500000000, -0.0019402300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008848400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148752700000000 ] - [ 0.0000000000000000, 0.0002795800000000, -0.0002771300000000 ] - [ -0.0002421200000000, -0.0001397900000000, -0.0002771300000000 ] - [ 0.0002421200000000, -0.0001397900000000, -0.0002771300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0175293600000000 ] - [ 0.0000000000000000, -0.0004717400000000, -0.0006396600000000 ] - [ 0.0004085400000000, 0.0002358700000000, -0.0006396600000000 ] - [ -0.0004085400000000, 0.0002358700000000, -0.0006396600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0305155800000000 ] - [ 0.0000000000000000, -0.0000589900000000, 0.0005189800000000 ] - [ 0.0000510900000000, 0.0000295000000000, 0.0005189800000000 ] - [ -0.0000510900000000, 0.0000295000000000, 0.0005189800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017104800000000 ] - [ 0.0000000000000000, 0.0000074600000000, -0.0005883900000000 ] - [ -0.0000064600000000, -0.0000037300000000, -0.0005883900000000 ] - [ 0.0000064600000000, -0.0000037300000000, -0.0005883900000000 ] - [ 0.0000000000000000, 0.0019514000000000, -0.0001637400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001323200000000 ] - [ 0.0016899700000000, -0.0009757000000000, -0.0001637400000000 ] - [ -0.0016899700000000, -0.0009757000000000, -0.0001637400000000 ] - [ 0.0000000000000000, -0.0006788100000000, -0.0008065100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002707100000000 ] - [ -0.0005878700000000, 0.0003394100000000, -0.0008065100000000 ] - [ 0.0005878700000000, 0.0003394100000000, -0.0008065100000000 ] - [ -0.0006093600000000, 0.0003518100000000, -0.0005057100000000 ] - [ 0.0006093600000000, 0.0003518100000000, -0.0005057100000000 ] - [ 0.0000000000000000, -0.0007036300000000, -0.0005057100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001859600000000 ] - [ 0.0017056400000000, -0.0009847500000000, -0.0000103800000000 ] - [ -0.0017056400000000, -0.0009847500000000, -0.0000103800000000 ] - [ 0.0000000000000000, 0.0019695000000000, -0.0000103800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003357300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002857800000000, 0.0001067700000000, -0.0001749500000000 ] - [ -0.0004758800000000, -0.0000556600000000, -0.0000482200000000 ] - [ 0.0001915400000000, 0.0007634700000000, -0.0006896700000000 ] - [ -0.0024025000000000, 0.0005147200000000, 0.0013701100000000 ] - [ 0.0001360600000000, 0.0001075400000000, -0.0002510800000000 ] - [ -0.0004580000000000, 0.0000870100000000, 0.0000521600000000 ] - [ -0.0001470300000000, 0.0003029800000000, 0.0001945000000000 ] - [ -0.0002471200000000, -0.0000537900000000, -0.0003181700000000 ] - [ 0.0015080300000000, -0.0001832300000000, -0.0000972000000000 ] - [ -0.0005729400000000, -0.0001970600000000, -0.0000952200000000 ] - [ -0.0005225100000000, 0.0023424200000000, -0.0016528100000000 ] - [ -0.0005257400000000, -0.0027254300000000, 0.0014496900000000 ] - [ 0.0003738200000000, -0.0001962100000000, -0.0000947600000000 ] - [ -0.0003091300000000, -0.0001976100000000, -0.0000939400000000 ] - [ -0.0000111400000000, 0.0000610200000000, -0.0000290200000000 ] - [ -0.0000119900000000, -0.0004453900000000, -0.0001624700000000 ] - [ 0.0006175400000000, 0.0000915000000000, -0.0000144200000000 ] - [ -0.0001459200000000, 0.0002468300000000, -0.0001425400000000 ] - [ -0.0020710500000000, -0.0003207300000000, -0.0015712100000000 ] - [ 0.0004599900000000, -0.0006015900000000, 0.0005380000000000 ] - [ 0.0004682700000000, 0.0000871500000000, 0.0000620400000000 ] - [ -0.0001238600000000, 0.0001079700000000, -0.0002402900000000 ] - [ 0.0000822200000000, 0.0002472000000000, 0.0001288400000000 ] - [ 0.0001800800000000, -0.0001096700000000, -0.0003853300000000 ] - [ 0.0001915400000000, -0.0007634700000000, 0.0006896700000000 ] - [ -0.0024025000000000, -0.0005147200000000, -0.0013701100000000 ] - [ -0.0004758800000000, 0.0000556600000000, 0.0000482200000000 ] - [ 0.0002857800000000, -0.0001067700000000, 0.0001749500000000 ] - [ -0.0001470300000000, -0.0003029800000000, -0.0001945000000000 ] - [ -0.0002471200000000, 0.0000537900000000, 0.0003181700000000 ] - [ -0.0004580000000000, -0.0000870100000000, -0.0000521600000000 ] - [ 0.0001360600000000, -0.0001075400000000, 0.0002510800000000 ] - [ -0.0005225100000000, -0.0023424200000000, 0.0016528100000000 ] - [ -0.0005257400000000, 0.0027254300000000, -0.0014496900000000 ] - [ -0.0005729400000000, 0.0001970600000000, 0.0000952200000000 ] - [ 0.0015080300000000, 0.0001832300000000, 0.0000972000000000 ] - [ -0.0000111400000000, -0.0000610200000000, 0.0000290200000000 ] - [ -0.0000119900000000, 0.0004453900000000, 0.0001624700000000 ] - [ -0.0003091300000000, 0.0001976100000000, 0.0000939400000000 ] - [ 0.0003738200000000, 0.0001962100000000, 0.0000947600000000 ] - [ -0.0020710500000000, 0.0003207300000000, 0.0015712100000000 ] - [ 0.0004599900000000, 0.0006015900000000, -0.0005380000000000 ] - [ -0.0001459200000000, -0.0002468300000000, 0.0001425400000000 ] - [ 0.0006175400000000, -0.0000915000000000, 0.0000144200000000 ] - [ 0.0000822200000000, -0.0002472000000000, -0.0001288400000000 ] - [ 0.0001800800000000, 0.0001096700000000, 0.0003853300000000 ] - [ -0.0001238600000000, -0.0001079700000000, 0.0002402900000000 ] - [ 0.0004682700000000, -0.0000871500000000, -0.0000620400000000 ] - [ -0.0022210100000000, -0.0019070200000000, 0.0013541600000000 ] - [ -0.0022367400000000, 0.0019036500000000, -0.0033706500000000 ] - [ -0.0005008300000000, 0.0000016300000000, -0.0010150000000000 ] - [ 0.0010711200000000, -0.0000080600000000, -0.0010236600000000 ] - [ -0.0000185000000000, -0.0000729900000000, -0.0011125900000000 ] - [ -0.0000189300000000, 0.0000725000000000, -0.0009212100000000 ] - [ -0.0001093500000000, 0.0000002800000000, -0.0010116200000000 ] - [ 0.0001071000000000, 0.0000000800000000, -0.0010132500000000 ] - [ 0.0010711200000000, 0.0000080600000000, 0.0010236600000000 ] - [ -0.0005008300000000, -0.0000016300000000, 0.0010150000000000 ] - [ -0.0022210100000000, 0.0019070200000000, -0.0013541600000000 ] - [ -0.0022367400000000, -0.0019036500000000, 0.0033706500000000 ] - [ 0.0001071000000000, -0.0000000800000000, 0.0010132500000000 ] - [ -0.0001093500000000, -0.0000002800000000, 0.0010116200000000 ] - [ -0.0000185000000000, 0.0000729900000000, 0.0011125900000000 ] - [ -0.0000189300000000, -0.0000725000000000, 0.0009212100000000 ] - [ -0.0015822800000000, -0.0000011600000000, 0.0000064200000000 ] - [ 0.0008556600000000, -0.0000001700000000, -0.0000012200000000 ] - [ -0.0000023600000000, -0.0004947300000000, 0.0002042500000000 ] - [ -0.0000011400000000, 0.0004954700000000, -0.0002045200000000 ] - [ -0.0015822800000000, 0.0000011600000000, -0.0000064200000000 ] - [ 0.0008556600000000, 0.0000001700000000, 0.0000012200000000 ] - [ -0.0000011400000000, -0.0004954700000000, 0.0002045200000000 ] - [ -0.0000023600000000, 0.0004947300000000, -0.0002042500000000 ] - [ 0.0054817300000000, 0.0038762900000000, -0.0064391700000000 ] - [ 0.0054811800000000, -0.0038583900000000, 0.0066753200000000 ] - [ 0.0006893500000000, -0.0000045400000000, 0.0001550700000000 ] - [ -0.0012159700000000, 0.0000213100000000, 0.0001638900000000 ] - [ 0.0000917400000000, 0.0003735000000000, 0.0004552200000000 ] - [ 0.0000939800000000, -0.0003720700000000, -0.0001429100000000 ] - [ 0.0005344600000000, -0.0000018000000000, 0.0001553500000000 ] - [ -0.0005518700000000, -0.0000009000000000, 0.0001554300000000 ] - [ -0.0012159700000000, -0.0000213100000000, -0.0001638900000000 ] - [ 0.0006893500000000, 0.0000045400000000, -0.0001550700000000 ] - [ 0.0054817300000000, -0.0038762900000000, 0.0064391700000000 ] - [ 0.0054811800000000, 0.0038583900000000, -0.0066753200000000 ] - [ -0.0005518700000000, 0.0000009000000000, -0.0001554300000000 ] - [ 0.0005344600000000, 0.0000018000000000, -0.0001553500000000 ] - [ 0.0000917400000000, -0.0003735000000000, -0.0004552200000000 ] - [ 0.0000939800000000, 0.0003720700000000, 0.0001429100000000 ] - [ -0.0013504600000000, -0.0000037600000000, -0.0000878500000000 ] - [ 0.0009360100000000, 0.0000019100000000, -0.0000918000000000 ] - [ 0.0010510900000000, -0.0013909100000000, -0.0017918100000000 ] - [ 0.0010514200000000, 0.0013822700000000, 0.0015980600000000 ] - [ -0.0001512700000000, -0.0000004700000000, -0.0000922600000000 ] - [ 0.0001480000000000, 0.0000001000000000, -0.0000905300000000 ] - [ 0.0000657200000000, -0.0001255800000000, 0.0004960600000000 ] - [ 0.0000663800000000, 0.0001251900000000, -0.0006774700000000 ] - [ -0.0101211100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019908700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000269000000000, -0.0011339800000000, -0.0003565200000000 ] - [ 0.0000269000000000, 0.0011339800000000, 0.0003565200000000 ] - [ -0.0002352200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002252400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000004800000000, -0.0001298700000000, 0.0000018700000000 ] - [ 0.0000004800000000, 0.0001298700000000, -0.0000018700000000 ] - [ 0.0010510900000000, 0.0013909100000000, 0.0017918100000000 ] - [ 0.0010514200000000, -0.0013822700000000, -0.0015980600000000 ] - [ 0.0009360100000000, -0.0000019100000000, 0.0000918000000000 ] - [ -0.0013504600000000, 0.0000037600000000, 0.0000878500000000 ] - [ 0.0000657200000000, 0.0001255800000000, -0.0004960600000000 ] - [ 0.0000663800000000, -0.0001251900000000, 0.0006774700000000 ] - [ 0.0001480000000000, -0.0000001000000000, 0.0000905300000000 ] - [ -0.0001512700000000, 0.0000004700000000, 0.0000922600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008077600000000, -0.0017093800000000, 0.0004275100000000 ] - [ -0.0004680200000000, 0.0002702100000000, 0.0004724100000000 ] - [ -0.0029303700000000, 0.0016918500000000, 0.0026017000000000 ] - [ 0.0018842500000000, 0.0001551500000000, 0.0004275100000000 ] - [ -0.0001037800000000, 0.0002657900000000, -0.0005742200000000 ] - [ -0.0000146500000000, 0.0000084600000000, -0.0005823800000000 ] - [ 0.0004628500000000, -0.0002672200000000, -0.0010245400000000 ] - [ -0.0002820800000000, -0.0000430200000000, -0.0005742200000000 ] - [ 0.0000000000000000, -0.0033837000000000, 0.0026017000000000 ] - [ 0.0000000000000000, -0.0005404300000000, 0.0004724100000000 ] - [ -0.0010764900000000, 0.0015542300000000, 0.0004275100000000 ] - [ 0.0010764900000000, 0.0015542300000000, 0.0004275100000000 ] - [ 0.0000000000000000, 0.0005344500000000, -0.0010245400000000 ] - [ 0.0000000000000000, -0.0000169200000000, -0.0005823800000000 ] - [ 0.0001782900000000, -0.0002227800000000, -0.0005742200000000 ] - [ -0.0001782900000000, -0.0002227800000000, -0.0005742200000000 ] - [ -0.0008077600000000, -0.0017093800000000, 0.0004275100000000 ] - [ 0.0004680200000000, 0.0002702100000000, 0.0004724100000000 ] - [ -0.0018842500000000, 0.0001551500000000, 0.0004275100000000 ] - [ 0.0029303700000000, 0.0016918500000000, 0.0026017000000000 ] - [ 0.0001037800000000, 0.0002657900000000, -0.0005742200000000 ] - [ 0.0000146500000000, 0.0000084600000000, -0.0005823800000000 ] - [ 0.0002820800000000, -0.0000430200000000, -0.0005742200000000 ] - [ -0.0004628500000000, -0.0002672200000000, -0.0010245400000000 ] - [ 0.0026775400000000, 0.0015458800000000, 0.0026838300000000 ] - [ -0.0022101600000000, -0.0000383800000000, 0.0006164100000000 ] - [ 0.0001347100000000, 0.0000777700000000, 0.0006625100000000 ] - [ -0.0011383200000000, -0.0018948600000000, 0.0006164100000000 ] - [ -0.0007983400000000, -0.0004609200000000, -0.0008352100000000 ] - [ -0.0000455200000000, -0.0002332900000000, -0.0003811500000000 ] - [ -0.0003192200000000, -0.0001843000000000, -0.0003902900000000 ] - [ -0.0002247900000000, 0.0000772200000000, -0.0003811500000000 ] - [ 0.0010718400000000, 0.0019332400000000, 0.0006164100000000 ] - [ -0.0010718400000000, 0.0019332400000000, 0.0006164100000000 ] - [ 0.0000000000000000, -0.0001555500000000, 0.0006625100000000 ] - [ 0.0000000000000000, -0.0030917500000000, 0.0026838300000000 ] - [ -0.0001792700000000, 0.0001560600000000, -0.0003811500000000 ] - [ 0.0001792700000000, 0.0001560600000000, -0.0003811500000000 ] - [ 0.0000000000000000, 0.0003686100000000, -0.0003902900000000 ] - [ 0.0000000000000000, 0.0009218500000000, -0.0008352100000000 ] - [ 0.0022101600000000, -0.0000383800000000, 0.0006164100000000 ] - [ -0.0026775400000000, 0.0015458800000000, 0.0026838300000000 ] - [ -0.0001347100000000, 0.0000777700000000, 0.0006625100000000 ] - [ 0.0011383200000000, -0.0018948600000000, 0.0006164100000000 ] - [ 0.0000455200000000, -0.0002332900000000, -0.0003811500000000 ] - [ 0.0007983400000000, -0.0004609200000000, -0.0008352100000000 ] - [ 0.0003192200000000, -0.0001843000000000, -0.0003902900000000 ] - [ 0.0002247900000000, 0.0000772200000000, -0.0003811500000000 ] - [ 0.0010037900000000, 0.0005795400000000, 0.0023639700000000 ] - [ -0.0010037900000000, 0.0005795400000000, 0.0023639700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003956100000000 ] - [ 0.0000000000000000, -0.0011590800000000, 0.0023639700000000 ] - [ -0.0001217900000000, -0.0000703100000000, -0.0021692500000000 ] - [ 0.0001217900000000, -0.0000703100000000, -0.0021692500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019171500000000 ] - [ 0.0000000000000000, 0.0001406300000000, -0.0021692500000000 ] - [ 0.0000000000000000, -0.0011523300000000, 0.0044119900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024207000000000 ] - [ -0.0009979400000000, 0.0005761600000000, 0.0044119900000000 ] - [ 0.0009979400000000, 0.0005761600000000, 0.0044119900000000 ] - [ 0.0000000000000000, 0.0001389600000000, -0.0001437700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001001500000000 ] - [ 0.0001203500000000, -0.0000694800000000, -0.0001437700000000 ] - [ -0.0001203500000000, -0.0000694800000000, -0.0001437700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040819300000000 ] - [ 0.0000000000000000, 0.0002030700000000, 0.0003109000000000 ] - [ -0.0001758700000000, -0.0001015400000000, 0.0003109000000000 ] - [ 0.0001758700000000, -0.0001015400000000, 0.0003109000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041302800000000 ] - [ 0.0000000000000000, 0.0002026600000000, 0.0003099900000000 ] - [ -0.0001755100000000, -0.0001013300000000, 0.0003099900000000 ] - [ 0.0001755100000000, -0.0001013300000000, 0.0003099900000000 ] - [ -0.0074245900000000, -0.0042865900000000, -0.0040978600000000 ] - [ 0.0074245900000000, -0.0042865900000000, -0.0040978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021211500000000 ] - [ 0.0000000000000000, 0.0085731800000000, -0.0040978600000000 ] - [ 0.0007241800000000, 0.0004181100000000, 0.0018446500000000 ] - [ -0.0007241800000000, 0.0004181100000000, 0.0018446500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015550400000000 ] - [ 0.0000000000000000, -0.0008362100000000, 0.0018446500000000 ] - [ 0.0000000000000000, 0.0085913800000000, -0.0044307700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024287800000000 ] - [ 0.0074403500000000, -0.0042956900000000, -0.0044307700000000 ] - [ -0.0074403500000000, -0.0042956900000000, -0.0044307700000000 ] - [ 0.0000000000000000, -0.0008280800000000, 0.0015414800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012550800000000 ] - [ -0.0007171400000000, 0.0004140400000000, 0.0015414800000000 ] - [ 0.0007171400000000, 0.0004140400000000, 0.0015414800000000 ] - [ 0.0000000000000000, -0.0019897700000000, 0.0000703200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002259700000000 ] - [ -0.0017231900000000, 0.0009948800000000, 0.0000703200000000 ] - [ 0.0017231900000000, 0.0009948800000000, 0.0000703200000000 ] - [ 0.0000000000000000, 0.0002395100000000, 0.0007151800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001798600000000 ] - [ 0.0002074200000000, -0.0001197500000000, 0.0007151800000000 ] - [ -0.0002074200000000, -0.0001197500000000, 0.0007151800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0238130800000000 ] - [ 0.0000000000000000, 0.0004117100000000, -0.0010504100000000 ] - [ -0.0003565500000000, -0.0002058500000000, -0.0010504100000000 ] - [ 0.0003565500000000, -0.0002058500000000, -0.0010504100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007510600000000 ] - [ 0.0000000000000000, -0.0000026000000000, 0.0005191100000000 ] - [ 0.0000022500000000, 0.0000013000000000, 0.0005191100000000 ] - [ -0.0000022500000000, 0.0000013000000000, 0.0005191100000000 ] - [ 0.0017309200000000, 0.0009993500000000, 0.0002484200000000 ] - [ -0.0017309200000000, 0.0009993500000000, 0.0002484200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000446100000000 ] - [ 0.0000000000000000, -0.0019986900000000, 0.0002484200000000 ] - [ -0.0002061300000000, -0.0001190100000000, 0.0008973800000000 ] - [ 0.0002061300000000, -0.0001190100000000, 0.0008973800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003615700000000 ] - [ 0.0000000000000000, 0.0002380200000000, 0.0008973800000000 ]