# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee12fb2c-8e3d-47cb-b029-c27da45a9399/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 Li3As / P6_3/mmc (194) / materials id 757](https://mdr.nims.go.jp/datasets/5743f014-ff31-4600-a7c9-2bfa337d7ec8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.325054880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.162527440000000, 3.745607410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.717199380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415256020000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.915256020000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584743980000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.084743980000000 ] mass: 6.941000 - symbol: As # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.231210938992756, 0.133489697469389, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266979394938777, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129580687339971 ] # c*unit_cell: lattice: - [ 4.325054880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.162527440000000, 3.745607410000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.717199380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415256020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.915256020000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584743980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.084743980000000 ] mass: 6.941000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 8supercell: lattice: - [ 12.975164639999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.487582320000000, 11.236822230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.434398760000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.207628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.707628010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.457628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.957628010000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.292371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 82 coordinates: [ 0.222222223333333, 0.111111110000000, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 83 coordinates: [ 0.555555556666667, 0.111111110000000, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 84 coordinates: [ 0.888888890000000, 0.111111110000000, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 85 coordinates: [ 0.222222223333333, 0.444444443333333, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 86 coordinates: [ 0.555555556666667, 0.444444443333333, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 87 coordinates: [ 0.888888890000000, 0.444444443333333, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 88 coordinates: [ 0.222222223333333, 0.777777776666667, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 89 coordinates: [ 0.555555556666667, 0.777777776666667, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.792371990000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.042371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.542371990000000 ] mass: 6.941000 reduced_to: 91 - symbol: As # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 127 coordinates: [ 0.222222223333333, 0.111111110000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 128 coordinates: [ 0.555555556666667, 0.111111110000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 129 coordinates: [ 0.888888890000000, 0.111111110000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 130 coordinates: [ 0.222222223333333, 0.444444443333333, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 131 coordinates: [ 0.555555556666667, 0.444444443333333, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 132 coordinates: [ 0.888888890000000, 0.444444443333333, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 133 coordinates: [ 0.222222223333333, 0.777777776666667, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 134 coordinates: [ 0.555555556666667, 0.777777776666667, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 135 coordinates: [ 0.888888890000000, 0.777777776666667, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 136 coordinates: [ 0.222222223333333, 0.111111110000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 137 coordinates: [ 0.555555556666667, 0.111111110000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 138 coordinates: [ 0.888888890000000, 0.111111110000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 139 coordinates: [ 0.222222223333333, 0.444444443333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 140 coordinates: [ 0.555555556666667, 0.444444443333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 141 coordinates: [ 0.888888890000000, 0.444444443333333, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 142 coordinates: [ 0.222222223333333, 0.777777776666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 143 coordinates: [ 0.555555556666667, 0.777777776666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 144 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 74.921600 reduced_to: 127born_effective_charge:- # 1 (Li) - [ 0.996806020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.996806020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.426737050000000 ]- # 2 (Li) - [ 0.996806020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.996806020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.426737050000000 ]- # 3 (Li) - [ 0.794539950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.794539950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.016613280000000 ]- # 4 (Li) - [ 0.794539950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.794539950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.016613280000000 ]- # 5 (Li) - [ 0.794539950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.794539950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.016613280000000 ]- # 6 (Li) - [ 0.794539950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.794539950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.016613280000000 ]- # 7 (As) - [ -2.585885910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.585885910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.459963620000000 ]- # 8 (As) - [ -2.585885910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.585885910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.459963620000000 ]dielectric_constant: - [ 8.069261429999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.069261440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.930467490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0470742200000000, 0.0003174700000000, 0.0000000000000000 ] - [ 0.0009676600000000, 0.0001927600000000, 0.0000000000000000 ] - [ 0.0009621900000000, -0.0001990300000000, 0.0000000000000000 ] - [ -0.0001150300000000, -0.0004269300000000, 0.0000000000000000 ] - [ -0.0001173900000000, 0.0004293800000000, 0.0000000000000000 ] - [ 0.0002201800000000, 0.0000007800000000, 0.0000000000000000 ] - [ -0.0001107000000000, -0.0008179000000000, 0.0000000000000000 ] - [ 0.0002206100000000, 0.0000030700000000, 0.0000000000000000 ] - [ -0.0001222700000000, 0.0008221300000000, 0.0000000000000000 ] - [ -0.0000486400000000, 0.0000006600000000, 0.0000000000000000 ] - [ 0.0000252100000000, -0.0000132600000000, 0.0000000000000000 ] - [ 0.0000262400000000, 0.0000135600000000, 0.0000000000000000 ] - [ -0.0000199100000000, -0.0000386000000000, 0.0000000000000000 ] - [ -0.0000229400000000, 0.0000439300000000, 0.0000000000000000 ] - [ 0.0000386300000000, 0.0000027100000000, 0.0000000000000000 ] - [ -0.0000223600000000, -0.0000118100000000, 0.0000000000000000 ] - [ 0.0000394400000000, 0.0000007700000000, 0.0000000000000000 ] - [ -0.0000219700000000, 0.0000152500000000, 0.0000000000000000 ] - [ -0.0002395200000000, -0.0000025000000000, 0.0000026400000000 ] - [ 0.0001158800000000, 0.0000408000000000, -0.0000668200000000 ] - [ 0.0001151100000000, -0.0000420300000000, 0.0000675600000000 ] - [ -0.0000175600000000, -0.0001181200000000, -0.0000634300000000 ] - [ -0.0000158200000000, 0.0001157600000000, 0.0000656500000000 ] - [ 0.0000068100000000, -0.0000017500000000, -0.0000008900000000 ] - [ -0.0000886200000000, -0.0000780300000000, -0.0001322200000000 ] - [ 0.0001931300000000, -0.0000014500000000, 0.0000011000000000 ] - [ -0.0000870300000000, 0.0000750800000000, 0.0001311000000000 ] - [ -0.0002395200000000, -0.0000025000000000, -0.0000026400000000 ] - [ 0.0001158800000000, 0.0000408000000000, 0.0000668200000000 ] - [ 0.0001151100000000, -0.0000420300000000, -0.0000675600000000 ] - [ -0.0000175600000000, -0.0001181200000000, 0.0000634300000000 ] - [ -0.0000158200000000, 0.0001157600000000, -0.0000656500000000 ] - [ 0.0000068100000000, -0.0000017500000000, 0.0000008900000000 ] - [ -0.0000886200000000, -0.0000780300000000, 0.0001322200000000 ] - [ 0.0001931300000000, -0.0000014500000000, -0.0000011000000000 ] - [ -0.0000870300000000, 0.0000750800000000, -0.0001311000000000 ] - [ -0.0000351000000000, -0.0000012500000000, 0.0024055700000000 ] - [ 0.0000530500000000, 0.0000150900000000, 0.0023685900000000 ] - [ 0.0000527200000000, -0.0000160300000000, 0.0024402900000000 ] - [ -0.0000081600000000, -0.0000701200000000, 0.0023028900000000 ] - [ -0.0000087100000000, 0.0000678300000000, 0.0025030500000000 ] - [ 0.0000257200000000, -0.0000011000000000, 0.0024022500000000 ] - [ 0.0000513800000000, -0.0000508200000000, 0.0014988100000000 ] - [ 0.0001113400000000, -0.0000010900000000, 0.0024012600000000 ] - [ 0.0000502900000000, 0.0000486800000000, 0.0033098300000000 ] - [ -0.0001871600000000, -0.0000003800000000, 0.0024048600000000 ] - [ 0.0001224700000000, 0.0000439500000000, 0.0024079900000000 ] - [ 0.0001206400000000, -0.0000440800000000, 0.0023991200000000 ] - [ -0.0000248800000000, -0.0000949600000000, 0.0024018100000000 ] - [ -0.0000232500000000, 0.0000928800000000, 0.0024014600000000 ] - [ 0.0000447100000000, -0.0000007100000000, 0.0023997900000000 ] - [ -0.0000590100000000, -0.0000755600000000, 0.0024648100000000 ] - [ 0.0001387700000000, -0.0000001700000000, 0.0024039100000000 ] - [ -0.0000580000000000, 0.0000726900000000, 0.0023360800000000 ] - [ 0.0035392000000000, 0.0030408100000000, 0.0046850800000000 ] - [ 0.0000958000000000, -0.0000000300000000, 0.0023994900000000 ] - [ 0.0034869300000000, -0.0029930200000000, 0.0001697500000000 ] - [ 0.0005205300000000, 0.0000018400000000, 0.0024029600000000 ] - [ -0.0001275600000000, 0.0001290500000000, 0.0024193900000000 ] - [ -0.0001269800000000, -0.0001279700000000, 0.0023860400000000 ] - [ 0.0005595700000000, -0.0000199100000000, 0.0024223500000000 ] - [ 0.0005587800000000, 0.0000249200000000, 0.0023722600000000 ] - [ -0.0017119100000000, 0.0000145700000000, 0.0023989700000000 ] - [ -0.0000287500000000, -0.0000272500000000, 0.0023134000000000 ] - [ 0.0000174400000000, 0.0000019100000000, 0.0024027600000000 ] - [ -0.0000294000000000, 0.0000292800000000, 0.0024943800000000 ] - [ 0.0000212800000000, 0.0000005200000000, 0.0024041200000000 ] - [ -0.0000152000000000, 0.0000200400000000, 0.0024049400000000 ] - [ -0.0000152700000000, -0.0000183300000000, 0.0024017200000000 ] - [ -0.0000155700000000, 0.0000222400000000, 0.0023283700000000 ] - [ -0.0000143900000000, -0.0000203900000000, 0.0024823700000000 ] - [ 0.0000192100000000, 0.0000005700000000, 0.0024058900000000 ] - [ 0.0035392000000000, 0.0030408100000000, -0.0046850800000000 ] - [ 0.0000958000000000, -0.0000000300000000, -0.0023994900000000 ] - [ 0.0034869300000000, -0.0029930200000000, -0.0001697500000000 ] - [ 0.0005205300000000, 0.0000018400000000, -0.0024029600000000 ] - [ -0.0001275600000000, 0.0001290500000000, -0.0024193900000000 ] - [ -0.0001269800000000, -0.0001279700000000, -0.0023860400000000 ] - [ 0.0005595700000000, -0.0000199100000000, -0.0024223500000000 ] - [ 0.0005587800000000, 0.0000249200000000, -0.0023722600000000 ] - [ -0.0017119100000000, 0.0000145700000000, -0.0023989700000000 ] - [ -0.0000287500000000, -0.0000272500000000, -0.0023134000000000 ] - [ 0.0000174400000000, 0.0000019100000000, -0.0024027600000000 ] - [ -0.0000294000000000, 0.0000292800000000, -0.0024943800000000 ] - [ 0.0000212800000000, 0.0000005200000000, -0.0024041200000000 ] - [ -0.0000152000000000, 0.0000200400000000, -0.0024049400000000 ] - [ -0.0000152700000000, -0.0000183300000000, -0.0024017200000000 ] - [ -0.0000155700000000, 0.0000222400000000, -0.0023283700000000 ] - [ -0.0000143900000000, -0.0000203900000000, -0.0024823700000000 ] - [ 0.0000192100000000, 0.0000005700000000, -0.0024058900000000 ] - [ -0.0001871600000000, -0.0000003800000000, -0.0024048600000000 ] - [ 0.0001224700000000, 0.0000439500000000, -0.0024079900000000 ] - [ 0.0001206400000000, -0.0000440800000000, -0.0023991200000000 ] - [ -0.0000248800000000, -0.0000949600000000, -0.0024018100000000 ] - [ -0.0000232500000000, 0.0000928800000000, -0.0024014600000000 ] - [ 0.0000447100000000, -0.0000007100000000, -0.0023997900000000 ] - [ -0.0000590100000000, -0.0000755600000000, -0.0024648100000000 ] - [ 0.0001387700000000, -0.0000001700000000, -0.0024039100000000 ] - [ -0.0000580000000000, 0.0000726900000000, -0.0023360800000000 ] - [ -0.0000351000000000, -0.0000012500000000, -0.0024055700000000 ] - [ 0.0000530500000000, 0.0000150900000000, -0.0023685900000000 ] - [ 0.0000527200000000, -0.0000160300000000, -0.0024402900000000 ] - [ -0.0000081600000000, -0.0000701200000000, -0.0023028900000000 ] - [ -0.0000087100000000, 0.0000678300000000, -0.0025030500000000 ] - [ 0.0000257200000000, -0.0000011000000000, -0.0024022500000000 ] - [ 0.0000513800000000, -0.0000508200000000, -0.0014988100000000 ] - [ 0.0001113400000000, -0.0000010900000000, -0.0024012600000000 ] - [ 0.0000502900000000, 0.0000486800000000, -0.0033098300000000 ] - [ 0.0020115200000000, -0.0000612100000000, 0.0000000000000000 ] - [ -0.0003128400000000, -0.0005237400000000, 0.0000000000000000 ] - [ -0.0003104300000000, 0.0005243100000000, 0.0000000000000000 ] - [ -0.0001580500000000, 0.0002570500000000, 0.0000000000000000 ] - [ -0.0001607500000000, -0.0002675500000000, 0.0000000000000000 ] - [ 0.0005974700000000, -0.0000018500000000, 0.0000000000000000 ] - [ 0.0157173000000000, -0.0079451200000000, 0.0000000000000000 ] - [ -0.0006120400000000, -0.0000030100000000, 0.0000000000000000 ] - [ 0.0151671900000000, 0.0075677000000000, 0.0000000000000000 ] - [ 0.0001487500000000, 0.0000050400000000, 0.0000000000000000 ] - [ -0.0000792700000000, -0.0000342000000000, 0.0000000000000000 ] - [ -0.0000782300000000, 0.0000331300000000, 0.0000000000000000 ] - [ 0.0000300800000000, 0.0001009600000000, 0.0000000000000000 ] - [ 0.0000248700000000, -0.0001038800000000, 0.0000000000000000 ] - [ -0.0000215600000000, -0.0000001600000000, 0.0000000000000000 ] - [ 0.0000619000000000, 0.0000457900000000, 0.0000000000000000 ] - [ -0.0001512000000000, -0.0000060800000000, 0.0000000000000000 ] - [ 0.0000570600000000, -0.0000582200000000, 0.0000000000000000 ] - [ -0.0000332000000000, -0.0002896200000000, 0.0005518400000000 ] - [ -0.0001698400000000, 0.0000056300000000, -0.0000031100000000 ] - [ -0.0000361800000000, 0.0002974600000000, -0.0005416500000000 ] - [ -0.0000886000000000, 0.0000020900000000, -0.0000000300000000 ] - [ 0.0000293300000000, -0.0001166400000000, -0.0000202100000000 ] - [ 0.0000309200000000, 0.0001132900000000, 0.0000205600000000 ] - [ -0.0003331500000000, 0.0001431300000000, 0.0004264700000000 ] - [ -0.0003333800000000, -0.0001407500000000, -0.0004311800000000 ] - [ 0.0004729100000000, 0.0000019900000000, -0.0000008900000000 ] - [ -0.0000332000000000, -0.0002896200000000, -0.0005518400000000 ] - [ -0.0001698400000000, 0.0000056300000000, 0.0000031100000000 ] - [ -0.0000361800000000, 0.0002974600000000, 0.0005416500000000 ] - [ -0.0000886000000000, 0.0000020900000000, 0.0000000300000000 ] - [ 0.0000293300000000, -0.0001166400000000, 0.0000202100000000 ] - [ 0.0000309200000000, 0.0001132900000000, -0.0000205600000000 ] - [ -0.0003331500000000, 0.0001431300000000, -0.0004264700000000 ] - [ -0.0003333800000000, -0.0001407500000000, 0.0004311800000000 ] - [ 0.0004729100000000, 0.0000019900000000, 0.0000008900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0099938700000000 ] - [ -0.0000005300000000, -0.0000034500000000, 0.0001265400000000 ] - [ 0.0000005300000000, -0.0000034500000000, 0.0001265400000000 ] - [ 0.0000032500000000, 0.0000012700000000, 0.0001265400000000 ] - [ -0.0000032500000000, 0.0000012700000000, 0.0001265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000326900000000 ] - [ 0.0000027200000000, 0.0000021800000000, 0.0001265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000325800000000 ] - [ -0.0000027200000000, 0.0000021800000000, 0.0001265400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000413400000000 ] - [ 0.0000001800000000, 0.0000007300000000, 0.0000229600000000 ] - [ -0.0000001800000000, 0.0000007300000000, 0.0000229600000000 ] - [ -0.0000007200000000, -0.0000002100000000, 0.0000229600000000 ] - [ 0.0000007200000000, -0.0000002100000000, 0.0000229600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000213200000000 ] - [ -0.0000005400000000, -0.0000005200000000, 0.0000229600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000268200000000 ] - [ 0.0000005400000000, -0.0000005200000000, 0.0000229600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007399600000000 ] - [ -0.0000651100000000, 0.0001098700000000, -0.0000478300000000 ] - [ 0.0000651100000000, 0.0001098700000000, -0.0000478300000000 ] - [ -0.0000625900000000, -0.0001113200000000, -0.0000478300000000 ] - [ 0.0000625900000000, -0.0001113200000000, -0.0000478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000031500000000 ] - [ -0.0001277000000000, 0.0000014500000000, -0.0000478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000165700000000 ] - [ 0.0001277000000000, 0.0000014500000000, -0.0000478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007571700000000 ] - [ 0.0000665400000000, -0.0001112800000000, -0.0000497600000000 ] - [ -0.0000665400000000, -0.0001112800000000, -0.0000497600000000 ] - [ 0.0000631000000000, 0.0001132600000000, -0.0000497600000000 ] - [ -0.0000631000000000, 0.0001132600000000, -0.0000497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000064300000000 ] - [ 0.0001296400000000, -0.0000019800000000, -0.0000497600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000184200000000 ] - [ -0.0001296400000000, -0.0000019800000000, -0.0000497600000000 ] - [ 0.0000000000000000, -0.0006323800000000, 0.0024283800000000 ] - [ -0.0000543500000000, -0.0000313800000000, 0.0023160700000000 ] - [ 0.0000543500000000, -0.0000313800000000, 0.0023160700000000 ] - [ -0.0000250600000000, -0.0000144700000000, 0.0023915500000000 ] - [ 0.0000250600000000, -0.0000144700000000, 0.0023915500000000 ] - [ 0.0000000000000000, 0.0000627600000000, 0.0023160700000000 ] - [ -0.0005476600000000, 0.0003161900000000, 0.0024283800000000 ] - [ 0.0000000000000000, 0.0000289400000000, 0.0023915500000000 ] - [ 0.0005476600000000, 0.0003161900000000, 0.0024283800000000 ] - [ 0.0000000000000000, 0.0000915600000000, 0.0024690000000000 ] - [ 0.0001523700000000, 0.0000879700000000, 0.0024784400000000 ] - [ -0.0001523700000000, 0.0000879700000000, 0.0024784400000000 ] - [ 0.0000333100000000, 0.0000192300000000, 0.0024238800000000 ] - [ -0.0000333100000000, 0.0000192300000000, 0.0024238800000000 ] - [ 0.0000000000000000, -0.0001759400000000, 0.0024784400000000 ] - [ 0.0000793000000000, -0.0000457800000000, 0.0024690000000000 ] - [ 0.0000000000000000, -0.0000384600000000, 0.0024238800000000 ] - [ -0.0000793000000000, -0.0000457800000000, 0.0024690000000000 ] - [ 0.0029572900000000, 0.0017073900000000, 0.0029112800000000 ] - [ 0.0000000000000000, 0.0000270200000000, 0.0023834500000000 ] - [ -0.0029572900000000, 0.0017073900000000, 0.0029112800000000 ] - [ 0.0000000000000000, -0.0001765000000000, 0.0024866500000000 ] - [ 0.0000234000000000, -0.0000135100000000, 0.0023834500000000 ] - [ -0.0000234000000000, -0.0000135100000000, 0.0023834500000000 ] - [ -0.0001528500000000, 0.0000882500000000, 0.0024866500000000 ] - [ 0.0001528500000000, 0.0000882500000000, 0.0024866500000000 ] - [ 0.0000000000000000, -0.0034147800000000, 0.0029112800000000 ] - [ 0.0000539100000000, 0.0000311300000000, 0.0025448700000000 ] - [ 0.0000000000000000, -0.0000125900000000, 0.0024224000000000 ] - [ -0.0000539100000000, 0.0000311300000000, 0.0025448700000000 ] - [ 0.0000000000000000, -0.0000105500000000, 0.0023993700000000 ] - [ -0.0000109100000000, 0.0000063000000000, 0.0024224000000000 ] - [ 0.0000109100000000, 0.0000063000000000, 0.0024224000000000 ] - [ -0.0000091300000000, 0.0000052700000000, 0.0023993700000000 ] - [ 0.0000091300000000, 0.0000052700000000, 0.0023993700000000 ] - [ 0.0000000000000000, -0.0000622500000000, 0.0025448700000000 ] - [ -0.0029397300000000, -0.0016972500000000, -0.0018771200000000 ] - [ 0.0000000000000000, -0.0000282700000000, -0.0024187200000000 ] - [ 0.0029397300000000, -0.0016972500000000, -0.0018771200000000 ] - [ 0.0000000000000000, 0.0001729600000000, -0.0023101900000000 ] - [ -0.0000244800000000, 0.0000141300000000, -0.0024187200000000 ] - [ 0.0000244800000000, 0.0000141300000000, -0.0024187200000000 ] - [ 0.0001497900000000, -0.0000864800000000, -0.0023101900000000 ] - [ -0.0001497900000000, -0.0000864800000000, -0.0023101900000000 ] - [ 0.0000000000000000, 0.0033945000000000, -0.0018771200000000 ] - [ -0.0000561500000000, -0.0000324200000000, -0.0022585300000000 ] - [ 0.0000000000000000, 0.0000115000000000, -0.0023825200000000 ] - [ 0.0000561500000000, -0.0000324200000000, -0.0022585300000000 ] - [ 0.0000000000000000, 0.0000105400000000, -0.0024078100000000 ] - [ 0.0000099600000000, -0.0000057500000000, -0.0023825200000000 ] - [ -0.0000099600000000, -0.0000057500000000, -0.0023825200000000 ] - [ 0.0000091300000000, -0.0000052700000000, -0.0024078100000000 ] - [ -0.0000091300000000, -0.0000052700000000, -0.0024078100000000 ] - [ 0.0000000000000000, 0.0000648300000000, -0.0022585300000000 ] - [ 0.0000000000000000, -0.0000912600000000, -0.0023346700000000 ] - [ -0.0001492500000000, -0.0000861700000000, -0.0023261500000000 ] - [ 0.0001492500000000, -0.0000861700000000, -0.0023261500000000 ] - [ -0.0000338100000000, -0.0000195200000000, -0.0023794700000000 ] - [ 0.0000338100000000, -0.0000195200000000, -0.0023794700000000 ] - [ 0.0000000000000000, 0.0001723400000000, -0.0023261500000000 ] - [ -0.0000790300000000, 0.0000456300000000, -0.0023346700000000 ] - [ 0.0000000000000000, 0.0000390500000000, -0.0023794700000000 ] - [ 0.0000790300000000, 0.0000456300000000, -0.0023346700000000 ] - [ 0.0000000000000000, 0.0006450900000000, -0.0023781500000000 ] - [ 0.0000553800000000, 0.0000319700000000, -0.0024938500000000 ] - [ -0.0000553800000000, 0.0000319700000000, -0.0024938500000000 ] - [ 0.0000246700000000, 0.0000142400000000, -0.0024164800000000 ] - [ -0.0000246700000000, 0.0000142400000000, -0.0024164800000000 ] - [ 0.0000000000000000, -0.0000639500000000, -0.0024938500000000 ] - [ 0.0005586700000000, -0.0003225500000000, -0.0023781500000000 ] - [ 0.0000000000000000, -0.0000284800000000, -0.0024164800000000 ] - [ -0.0005586700000000, -0.0003225500000000, -0.0023781500000000 ] - [ 0.0000000000000000, -0.0000302600000000, 0.0018813700000000 ] - [ 0.0000008600000000, 0.0000005000000000, 0.0002075700000000 ] - [ -0.0000008600000000, 0.0000005000000000, 0.0002075700000000 ] - [ -0.0000012000000000, -0.0000006900000000, -0.0001929800000000 ] - [ 0.0000012000000000, -0.0000006900000000, -0.0001929800000000 ] - [ 0.0000000000000000, -0.0000009900000000, 0.0002075700000000 ] - [ -0.0000262100000000, 0.0000151300000000, 0.0018813700000000 ] - [ 0.0000000000000000, 0.0000013800000000, -0.0001929800000000 ] - [ 0.0000262100000000, 0.0000151300000000, 0.0018813700000000 ] - [ 0.0000000000000000, -0.0000014400000000, -0.0001424600000000 ] - [ 0.0000009600000000, 0.0000005500000000, -0.0001947800000000 ] - [ -0.0000009600000000, 0.0000005500000000, -0.0001947800000000 ] - [ -0.0000033100000000, -0.0000019100000000, 0.0000030400000000 ] - [ 0.0000033100000000, -0.0000019100000000, 0.0000030400000000 ] - [ 0.0000000000000000, -0.0000011100000000, -0.0001947800000000 ] - [ -0.0000012500000000, 0.0000007200000000, -0.0001424600000000 ] - [ 0.0000000000000000, 0.0000038200000000, 0.0000030400000000 ] - [ 0.0000012500000000, 0.0000007200000000, -0.0001424600000000 ] - [ 0.0003838100000000, 0.0002215900000000, -0.0004371700000000 ] - [ 0.0000000000000000, -0.0000095800000000, 0.0000193200000000 ] - [ -0.0003838100000000, 0.0002215900000000, -0.0004371700000000 ] - [ 0.0000000000000000, 0.0000170500000000, 0.0001504300000000 ] - [ -0.0000082900000000, 0.0000047900000000, 0.0000193200000000 ] - [ 0.0000082900000000, 0.0000047900000000, 0.0000193200000000 ] - [ 0.0000147700000000, -0.0000085300000000, 0.0001504300000000 ] - [ -0.0000147700000000, -0.0000085300000000, 0.0001504300000000 ] - [ 0.0000000000000000, -0.0004431800000000, -0.0004371700000000 ] - [ -0.0003951900000000, -0.0002281600000000, -0.0004456900000000 ] - [ 0.0000000000000000, 0.0000084600000000, 0.0000248400000000 ] - [ 0.0003951900000000, -0.0002281600000000, -0.0004456900000000 ] - [ 0.0000000000000000, -0.0000167400000000, 0.0001553000000000 ] - [ 0.0000073300000000, -0.0000042300000000, 0.0000248400000000 ] - [ -0.0000073300000000, -0.0000042300000000, 0.0000248400000000 ] - [ -0.0000145000000000, 0.0000083700000000, 0.0001553000000000 ] - [ 0.0000145000000000, 0.0000083700000000, 0.0001553000000000 ] - [ 0.0000000000000000, 0.0004563200000000, -0.0004456900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000404100000000, 0.0000042200000000, 0.0000000000000000 ] - [ 0.0000480600000000, -0.0000151900000000, 0.0000562800000000 ] - [ 0.0000488800000000, 0.0000176300000000, -0.0000551000000000 ] - [ 0.0000447900000000, -0.0000488500000000, -0.0005486900000000 ] - [ 0.0000481700000000, 0.0000531800000000, 0.0005591300000000 ] - [ 0.0001063400000000, 0.0000024600000000, 0.0000009600000000 ] - [ -0.0000122900000000, -0.0000676500000000, -0.0000246800000000 ] - [ 0.0000212500000000, 0.0000025400000000, 0.0000000900000000 ] - [ -0.0000138200000000, 0.0000687500000000, 0.0000255800000000 ] - [ -0.0001926200000000, 0.0000022400000000, 0.0000007800000000 ] - [ 0.0001179700000000, -0.0000421000000000, -0.0001502000000000 ] - [ 0.0001166600000000, 0.0000460900000000, 0.0001515000000000 ] - [ -0.0000623100000000, -0.0000732100000000, 0.0000780800000000 ] - [ -0.0000645100000000, 0.0000760900000000, -0.0000783200000000 ] - [ 0.0001345800000000, 0.0000015000000000, -0.0000005700000000 ] - [ -0.0000298300000000, -0.0000935000000000, 0.0000336400000000 ] - [ 0.0000411100000000, 0.0000007800000000, 0.0000004400000000 ] - [ -0.0000286200000000, 0.0000950500000000, -0.0000322800000000 ] - [ -0.0017093600000000, 0.0000119500000000, 0.0000096600000000 ] - [ 0.0005632200000000, -0.0000215400000000, 0.0001493700000000 ] - [ 0.0005621500000000, 0.0000223900000000, -0.0001518100000000 ] - [ 0.0034899700000000, -0.0029954800000000, 0.0029225100000000 ] - [ 0.0035422500000000, 0.0030380400000000, -0.0029742800000000 ] - [ 0.0000995100000000, -0.0000022300000000, 0.0000010700000000 ] - [ -0.0001238200000000, -0.0001315700000000, 0.0000238300000000 ] - [ 0.0005239900000000, -0.0000024500000000, 0.0000009500000000 ] - [ -0.0001249200000000, 0.0001272700000000, -0.0000220900000000 ] - [ 0.0000220500000000, -0.0000027900000000, -0.0000003300000000 ] - [ -0.0000118500000000, 0.0000210900000000, 0.0000086100000000 ] - [ -0.0000111900000000, -0.0000243400000000, -0.0000075500000000 ] - [ -0.0000249600000000, 0.0000280600000000, 0.0000546800000000 ] - [ -0.0000256200000000, -0.0000294800000000, -0.0000547900000000 ] - [ 0.0000193400000000, -0.0000014300000000, 0.0000002000000000 ] - [ -0.0000126700000000, -0.0000202300000000, -0.0000113400000000 ] - [ 0.0000253400000000, -0.0000022300000000, 0.0000009400000000 ] - [ -0.0000121600000000, 0.0000191300000000, 0.0000122900000000 ] - [ -0.0201440500000000, 0.0000816600000000, 0.0024697000000000 ] - [ 0.0004239200000000, 0.0002108500000000, 0.0026037100000000 ] - [ 0.0004229800000000, -0.0002140500000000, 0.0022028900000000 ] - [ -0.0001234600000000, -0.0001043400000000, 0.0025284700000000 ] - [ -0.0001244600000000, 0.0001013700000000, 0.0022770400000000 ] - [ 0.0001594800000000, -0.0000019800000000, 0.0024038800000000 ] - [ -0.0001222600000000, -0.0005293300000000, 0.0027302600000000 ] - [ 0.0001588900000000, -0.0000002500000000, 0.0024042600000000 ] - [ -0.0001253800000000, 0.0005271500000000, 0.0020737400000000 ] - [ 0.0000736700000000, 0.0000004200000000, 0.0024030300000000 ] - [ -0.0000293800000000, -0.0000398300000000, 0.0023441600000000 ] - [ -0.0000308200000000, 0.0000395700000000, 0.0024620400000000 ] - [ 0.0000081500000000, -0.0000202300000000, 0.0023700000000000 ] - [ 0.0000077000000000, 0.0000177500000000, 0.0024364900000000 ] - [ 0.0000089500000000, -0.0000015800000000, 0.0024045600000000 ] - [ 0.0000079200000000, 0.0000610600000000, 0.0023120400000000 ] - [ 0.0000106900000000, -0.0000010300000000, 0.0024016800000000 ] - [ 0.0000068300000000, -0.0000636300000000, 0.0024903800000000 ] - [ -0.0001418800000000, 0.0001941900000000, 0.0025394100000000 ] - [ 0.0000830300000000, 0.0000008000000000, 0.0024032000000000 ] - [ -0.0001412200000000, -0.0001930700000000, 0.0022647000000000 ] - [ 0.0001934100000000, 0.0000005000000000, 0.0024033100000000 ] - [ -0.0000328100000000, 0.0000523100000000, 0.0024069000000000 ] - [ -0.0000325300000000, -0.0000506700000000, 0.0023994900000000 ] - [ 0.0000638500000000, -0.0000101900000000, 0.0023951200000000 ] - [ 0.0000644200000000, 0.0000123600000000, 0.0024081900000000 ] - [ -0.0001227800000000, 0.0000009100000000, 0.0024032300000000 ] - [ -0.0001394800000000, 0.0001944500000000, 0.0016934400000000 ] - [ 0.0000825900000000, 0.0000022200000000, 0.0024032000000000 ] - [ -0.0001423200000000, -0.0001926400000000, 0.0031138900000000 ] - [ 0.0001935100000000, 0.0000007700000000, 0.0024034300000000 ] - [ -0.0000323200000000, 0.0000520400000000, 0.0023665700000000 ] - [ -0.0000330000000000, -0.0000507500000000, 0.0024377100000000 ] - [ 0.0000629100000000, -0.0000103000000000, 0.0023280700000000 ] - [ 0.0000646500000000, 0.0000109600000000, 0.0024738900000000 ] - [ -0.0001221300000000, 0.0000006900000000, 0.0024021400000000 ] - [ 0.0034382800000000, -0.0024868600000000, 0.0006782100000000 ] - [ 0.0000259200000000, 0.0000000600000000, -0.0024041800000000 ] - [ 0.0033954400000000, 0.0024391500000000, -0.0054383000000000 ] - [ -0.0008468500000000, -0.0000104900000000, -0.0024108700000000 ] - [ -0.0000542000000000, 0.0000100200000000, -0.0023583400000000 ] - [ -0.0000525600000000, -0.0000069500000000, -0.0024475300000000 ] - [ 0.0000258600000000, 0.0000012700000000, -0.0023085900000000 ] - [ 0.0000253500000000, -0.0000003200000000, -0.0024952200000000 ] - [ -0.0000658900000000, 0.0000005000000000, -0.0024034800000000 ] - [ -0.0000200500000000, 0.0000398700000000, -0.0024862700000000 ] - [ 0.0000837900000000, 0.0000011900000000, -0.0024019800000000 ] - [ -0.0000195800000000, -0.0000365800000000, -0.0023201000000000 ] - [ 0.0000468600000000, 0.0000007200000000, -0.0024020600000000 ] - [ -0.0000401500000000, 0.0000947500000000, -0.0024134200000000 ] - [ -0.0000406900000000, -0.0000932300000000, -0.0023927000000000 ] - [ 0.0000988400000000, 0.0000095700000000, -0.0024027700000000 ] - [ 0.0000982100000000, -0.0000081100000000, -0.0024011800000000 ] - [ -0.0002029600000000, 0.0000003600000000, -0.0024011800000000 ] - [ -0.0022327700000000, 0.0000003900000000, -0.0023777200000000 ] - [ 0.0005320900000000, 0.0003207200000000, -0.0025044900000000 ] - [ 0.0005289600000000, -0.0003273100000000, -0.0023002600000000 ] - [ -0.0002029100000000, -0.0000996800000000, -0.0024713400000000 ] - [ -0.0002046200000000, 0.0000999100000000, -0.0023332300000000 ] - [ 0.0001278300000000, -0.0000001600000000, -0.0024037100000000 ] - [ -0.0002018200000000, -0.0007496900000000, -0.0025739600000000 ] - [ 0.0001280400000000, -0.0000002800000000, -0.0024027200000000 ] - [ -0.0002051300000000, 0.0007460800000000, -0.0022315500000000 ] - [ 0.0005009200000000, -0.0000012300000000, -0.0024026300000000 ] - [ -0.0000378900000000, -0.0000120500000000, -0.0023569900000000 ] - [ -0.0000354700000000, 0.0000111700000000, -0.0024489700000000 ] - [ -0.0000050800000000, 0.0000047200000000, -0.0023902400000000 ] - [ -0.0000051300000000, -0.0000077900000000, -0.0024143200000000 ] - [ 0.0000102700000000, -0.0000012200000000, -0.0024038100000000 ] - [ -0.0000052600000000, 0.0000300800000000, -0.0023458600000000 ] - [ 0.0000104300000000, -0.0000012700000000, -0.0024023100000000 ] - [ -0.0000048800000000, -0.0000304600000000, -0.0024575600000000 ] - [ 0.0021669400000000, -0.0000056200000000, -0.0000371200000000 ] - [ -0.0001361800000000, -0.0001116800000000, -0.0003161300000000 ] - [ -0.0001276200000000, 0.0001077400000000, 0.0003285300000000 ] - [ 0.0000331000000000, 0.0000334500000000, -0.0000135600000000 ] - [ 0.0000387800000000, -0.0000344900000000, 0.0000058200000000 ] - [ -0.0000260000000000, -0.0000016800000000, -0.0000016800000000 ] - [ 0.0000787200000000, 0.0001822500000000, -0.0003420200000000 ] - [ -0.0001167600000000, -0.0000036700000000, -0.0000032400000000 ] - [ 0.0000744800000000, -0.0001830200000000, 0.0003474500000000 ] - [ 0.0003324100000000, 0.0000008800000000, -0.0000002900000000 ] - [ -0.0001988300000000, -0.0001732400000000, 0.0003511700000000 ] - [ -0.0002041400000000, 0.0001732000000000, -0.0003586800000000 ] - [ 0.0000632000000000, 0.0000486100000000, 0.0001321000000000 ] - [ 0.0000625900000000, -0.0000514800000000, -0.0001332600000000 ] - [ 0.0000214400000000, -0.0000013600000000, -0.0000027200000000 ] - [ 0.0001239800000000, 0.0002857700000000, 0.0004836200000000 ] - [ -0.0001636200000000, -0.0000029000000000, -0.0000083800000000 ] - [ 0.0001242600000000, -0.0002959200000000, -0.0004798100000000 ] - [ 0.0022325200000000, 0.0002171100000000, 0.0005113600000000 ] - [ -0.0007778900000000, 0.0000033100000000, 0.0000006400000000 ] - [ 0.0020931400000000, -0.0002842400000000, -0.0005815000000000 ] - [ 0.0025965100000000, -0.0000077600000000, 0.0000035900000000 ] - [ -0.0002119300000000, -0.0003987000000000, -0.0000731400000000 ] - [ -0.0002061700000000, 0.0004026600000000, 0.0000805200000000 ] - [ -0.0002532400000000, 0.0003032300000000, -0.0001535500000000 ] - [ -0.0002498700000000, -0.0003035000000000, 0.0001554000000000 ] - [ 0.0004838800000000, 0.0000032400000000, -0.0000043500000000 ] - [ 0.0000546800000000, -0.0000814600000000, 0.0001943200000000 ] - [ -0.0000565400000000, 0.0000011400000000, 0.0000055100000000 ] - [ 0.0000523700000000, 0.0000829200000000, -0.0002072600000000 ] - [ -0.0000955000000000, 0.0000013500000000, 0.0000029400000000 ] - [ 0.0000341600000000, -0.0000617600000000, -0.0000007800000000 ] - [ 0.0000362300000000, 0.0000628600000000, -0.0000008100000000 ] - [ -0.0000712700000000, -0.0000070500000000, 0.0000118700000000 ] - [ -0.0000693800000000, 0.0000158900000000, -0.0000053300000000 ] - [ 0.0001363900000000, 0.0000047400000000, -0.0000023900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010480600000000, 0.0000266800000000 ] - [ 0.0000361000000000, -0.0000208400000000, -0.0000888900000000 ] - [ -0.0000361000000000, -0.0000208400000000, -0.0000888900000000 ] - [ -0.0009076400000000, 0.0005240300000000, 0.0000266800000000 ] - [ 0.0009076400000000, 0.0005240300000000, 0.0000266800000000 ] - [ 0.0000000000000000, 0.0001124900000000, -0.0000125000000000 ] - [ -0.0000974200000000, -0.0000562400000000, -0.0000125000000000 ] - [ 0.0000000000000000, 0.0000416800000000, -0.0000888900000000 ] - [ 0.0000974200000000, -0.0000562400000000, -0.0000125000000000 ] - [ 0.0000000000000000, 0.0000759500000000, 0.0000677300000000 ] - [ -0.0000056700000000, 0.0000032700000000, 0.0000798900000000 ] - [ 0.0000056700000000, 0.0000032700000000, 0.0000798900000000 ] - [ 0.0000657800000000, -0.0000379800000000, 0.0000677300000000 ] - [ -0.0000657800000000, -0.0000379800000000, 0.0000677300000000 ] - [ 0.0000000000000000, -0.0000004100000000, 0.0000190800000000 ] - [ 0.0000003600000000, 0.0000002100000000, 0.0000190800000000 ] - [ 0.0000000000000000, -0.0000065400000000, 0.0000798900000000 ] - [ -0.0000003600000000, 0.0000002100000000, 0.0000190800000000 ] - [ 0.0000000000000000, 0.0025970700000000, 0.0005264000000000 ] - [ -0.0000249100000000, 0.0000143800000000, 0.0000888600000000 ] - [ 0.0000249100000000, 0.0000143800000000, 0.0000888600000000 ] - [ 0.0022491300000000, -0.0012985400000000, 0.0005264000000000 ] - [ -0.0022491300000000, -0.0012985400000000, 0.0005264000000000 ] - [ 0.0000000000000000, -0.0000195500000000, -0.0000146300000000 ] - [ 0.0000169300000000, 0.0000097700000000, -0.0000146300000000 ] - [ 0.0000000000000000, -0.0000287600000000, 0.0000888600000000 ] - [ -0.0000169300000000, 0.0000097700000000, -0.0000146300000000 ] - [ 0.0000000000000000, -0.0001026000000000, 0.0001423400000000 ] - [ 0.0000761300000000, -0.0000439500000000, -0.0000015100000000 ] - [ -0.0000761300000000, -0.0000439500000000, -0.0000015100000000 ] - [ -0.0000888500000000, 0.0000513000000000, 0.0001423400000000 ] - [ 0.0000888500000000, 0.0000513000000000, 0.0001423400000000 ] - [ 0.0000000000000000, -0.0000009000000000, 0.0000185400000000 ] - [ 0.0000007800000000, 0.0000004500000000, 0.0000185400000000 ] - [ 0.0000000000000000, 0.0000879100000000, -0.0000015100000000 ] - [ -0.0000007800000000, 0.0000004500000000, 0.0000185400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0348568600000000 ] - [ -0.0002014400000000, -0.0002593600000000, 0.0020000600000000 ] - [ 0.0002014400000000, -0.0002593600000000, 0.0020000600000000 ] - [ 0.0003253300000000, -0.0000447700000000, 0.0020000600000000 ] - [ -0.0003253300000000, -0.0000447700000000, 0.0020000600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021970200000000 ] - [ 0.0001238900000000, 0.0003041300000000, 0.0020000600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022070600000000 ] - [ -0.0001238900000000, 0.0003041300000000, 0.0020000600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026329300000000 ] - [ 0.0000589600000000, 0.0000698100000000, 0.0024861900000000 ] - [ -0.0000589600000000, 0.0000698100000000, 0.0024861900000000 ] - [ -0.0000899400000000, 0.0000161500000000, 0.0024861900000000 ] - [ 0.0000899400000000, 0.0000161500000000, 0.0024861900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024850000000000 ] - [ -0.0000309800000000, -0.0000859700000000, 0.0024861900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024867800000000 ] - [ 0.0000309800000000, -0.0000859700000000, 0.0024861900000000 ] - [ 0.0007090900000000, -0.0004093900000000, 0.0027973300000000 ] - [ 0.0000000000000000, -0.0000829400000000, 0.0025051000000000 ] - [ -0.0007090900000000, -0.0004093900000000, 0.0027973300000000 ] - [ 0.0000000000000000, 0.0008187900000000, 0.0027973300000000 ] - [ 0.0000345400000000, 0.0000199400000000, 0.0024663400000000 ] - [ -0.0000345400000000, 0.0000199400000000, 0.0024663400000000 ] - [ 0.0000718300000000, 0.0000414700000000, 0.0025051000000000 ] - [ -0.0000718300000000, 0.0000414700000000, 0.0025051000000000 ] - [ 0.0000000000000000, -0.0000398900000000, 0.0024663400000000 ] - [ -0.0001386900000000, 0.0000800700000000, 0.0027945000000000 ] - [ 0.0000000000000000, -0.0000052700000000, 0.0024991000000000 ] - [ 0.0001386900000000, 0.0000800700000000, 0.0027945000000000 ] - [ 0.0000000000000000, -0.0001601400000000, 0.0027945000000000 ] - [ -0.0000044400000000, -0.0000025600000000, 0.0024597200000000 ] - [ 0.0000044400000000, -0.0000025600000000, 0.0024597200000000 ] - [ 0.0000045700000000, 0.0000026400000000, 0.0024991000000000 ] - [ -0.0000045700000000, 0.0000026400000000, 0.0024991000000000 ] - [ 0.0000000000000000, 0.0000051300000000, 0.0024597200000000 ] - [ 0.0030645300000000, -0.0017693000000000, -0.0021287300000000 ] - [ 0.0000000000000000, -0.0001046200000000, -0.0026878900000000 ] - [ -0.0030645300000000, -0.0017693000000000, -0.0021287300000000 ] - [ 0.0000000000000000, 0.0035386100000000, -0.0021287300000000 ] - [ 0.0000407200000000, 0.0000235100000000, -0.0026097200000000 ] - [ -0.0000407200000000, 0.0000235100000000, -0.0026097200000000 ] - [ 0.0000906000000000, 0.0000523100000000, -0.0026878900000000 ] - [ -0.0000906000000000, 0.0000523100000000, -0.0026878900000000 ] - [ 0.0000000000000000, -0.0000470200000000, -0.0026097200000000 ] - [ -0.0000832200000000, 0.0000480500000000, -0.0022335400000000 ] - [ 0.0000000000000000, 0.0000022300000000, -0.0023184100000000 ] - [ 0.0000832200000000, 0.0000480500000000, -0.0022335400000000 ] - [ 0.0000000000000000, -0.0000960900000000, -0.0022335400000000 ] - [ -0.0000094800000000, -0.0000054700000000, -0.0023223300000000 ] - [ 0.0000094800000000, -0.0000054700000000, -0.0023223300000000 ] - [ -0.0000019300000000, -0.0000011100000000, -0.0023184100000000 ] - [ 0.0000019300000000, -0.0000011100000000, -0.0023184100000000 ] - [ 0.0000000000000000, 0.0000109500000000, -0.0023223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089501900000000 ] - [ -0.0001022300000000, -0.0001384900000000, -0.0020981700000000 ] - [ 0.0001022300000000, -0.0001384900000000, -0.0020981700000000 ] - [ 0.0001710500000000, -0.0000192900000000, -0.0020981700000000 ] - [ -0.0001710500000000, -0.0000192900000000, -0.0020981700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022759800000000 ] - [ 0.0000688200000000, 0.0001577700000000, -0.0020981700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022722700000000 ] - [ -0.0000688200000000, 0.0001577700000000, -0.0020981700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019617800000000 ] - [ 0.0000460100000000, 0.0000381000000000, -0.0023588200000000 ] - [ -0.0000460100000000, 0.0000381000000000, -0.0023588200000000 ] - [ -0.0000560000000000, 0.0000208000000000, -0.0023588200000000 ] - [ 0.0000560000000000, 0.0000208000000000, -0.0023588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024026800000000 ] - [ -0.0000099900000000, -0.0000588900000000, -0.0023588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024039000000000 ] - [ 0.0000099900000000, -0.0000588900000000, -0.0023588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137579300000000 ] - [ -0.0004592600000000, 0.0000277600000000, 0.0003139900000000 ] - [ 0.0004592600000000, 0.0000277600000000, 0.0003139900000000 ] - [ 0.0002055900000000, -0.0004116100000000, 0.0003139900000000 ] - [ -0.0002055900000000, -0.0004116100000000, 0.0003139900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001128200000000 ] - [ -0.0002536700000000, 0.0003838500000000, 0.0003139900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001346200000000 ] - [ 0.0002536700000000, 0.0003838500000000, 0.0003139900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008512900000000 ] - [ -0.0000073800000000, -0.0000425100000000, -0.0002437700000000 ] - [ 0.0000073800000000, -0.0000425100000000, -0.0002437700000000 ] - [ 0.0000405000000000, 0.0000148600000000, -0.0002437700000000 ] - [ -0.0000405000000000, 0.0000148600000000, -0.0002437700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001453300000000 ] - [ 0.0000331200000000, 0.0000276400000000, -0.0002437700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001883700000000 ] - [ -0.0000331200000000, 0.0000276400000000, -0.0002437700000000 ] - [ 0.0000009400000000, -0.0000005400000000, 0.0024284300000000 ] - [ 0.0000000000000000, 0.0000640100000000, 0.0001174900000000 ] - [ -0.0000009400000000, -0.0000005400000000, 0.0024284300000000 ] - [ 0.0000000000000000, 0.0000010800000000, 0.0024284300000000 ] - [ 0.0002028700000000, 0.0001171300000000, 0.0001058100000000 ] - [ -0.0002028700000000, 0.0001171300000000, 0.0001058100000000 ] - [ -0.0000554300000000, -0.0000320000000000, 0.0001174900000000 ] - [ 0.0000554300000000, -0.0000320000000000, 0.0001174900000000 ] - [ 0.0000000000000000, -0.0002342500000000, 0.0001058100000000 ] - [ -0.0002552900000000, 0.0001473900000000, -0.0005651200000000 ] - [ 0.0000000000000000, 0.0000078600000000, -0.0001193600000000 ] - [ 0.0002552900000000, 0.0001473900000000, -0.0005651200000000 ] - [ 0.0000000000000000, -0.0002947800000000, -0.0005651200000000 ] - [ -0.0000637100000000, -0.0000367800000000, -0.0001083100000000 ] - [ 0.0000637100000000, -0.0000367800000000, -0.0001083100000000 ] - [ -0.0000068100000000, -0.0000039300000000, -0.0001193600000000 ] - [ 0.0000068100000000, -0.0000039300000000, -0.0001193600000000 ] - [ 0.0000000000000000, 0.0000735700000000, -0.0001083100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010436000000000, -0.0000235200000000 ] - [ -0.0000355300000000, 0.0000205100000000, 0.0000894400000000 ] - [ 0.0000355300000000, 0.0000205100000000, 0.0000894400000000 ] - [ 0.0009037800000000, -0.0005218000000000, -0.0000235200000000 ] - [ -0.0009037800000000, -0.0005218000000000, -0.0000235200000000 ] - [ 0.0000000000000000, -0.0001148800000000, 0.0000127600000000 ] - [ 0.0000994900000000, 0.0000574400000000, 0.0000127600000000 ] - [ 0.0000000000000000, -0.0000410300000000, 0.0000894400000000 ] - [ -0.0000994900000000, 0.0000574400000000, 0.0000127600000000 ] - [ 0.0000000000000000, -0.0000777600000000, -0.0000670400000000 ] - [ 0.0000056900000000, -0.0000032800000000, -0.0000785600000000 ] - [ -0.0000056900000000, -0.0000032800000000, -0.0000785600000000 ] - [ -0.0000673400000000, 0.0000388800000000, -0.0000670400000000 ] - [ 0.0000673400000000, 0.0000388800000000, -0.0000670400000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0000172700000000 ] - [ -0.0000009400000000, -0.0000005400000000, -0.0000172700000000 ] - [ 0.0000000000000000, 0.0000065700000000, -0.0000785600000000 ] - [ 0.0000009400000000, -0.0000005400000000, -0.0000172700000000 ] - [ 0.0000000000000000, -0.0026120700000000, -0.0005105800000000 ] - [ 0.0000239400000000, -0.0000138200000000, -0.0000921100000000 ] - [ -0.0000239400000000, -0.0000138200000000, -0.0000921100000000 ] - [ -0.0022621200000000, 0.0013060400000000, -0.0005105800000000 ] - [ 0.0022621200000000, 0.0013060400000000, -0.0005105800000000 ] - [ 0.0000000000000000, 0.0000185600000000, 0.0000151500000000 ] - [ -0.0000160700000000, -0.0000092800000000, 0.0000151500000000 ] - [ 0.0000000000000000, 0.0000276500000000, -0.0000921100000000 ] - [ 0.0000160700000000, -0.0000092800000000, 0.0000151500000000 ] - [ 0.0000000000000000, 0.0001042200000000, -0.0001384500000000 ] - [ -0.0000770500000000, 0.0000444900000000, 0.0000068700000000 ] - [ 0.0000770500000000, 0.0000444900000000, 0.0000068700000000 ] - [ 0.0000902500000000, -0.0000521100000000, -0.0001384500000000 ] - [ -0.0000902500000000, -0.0000521100000000, -0.0001384500000000 ] - [ 0.0000000000000000, 0.0000006600000000, -0.0000150000000000 ] - [ -0.0000005700000000, -0.0000003300000000, -0.0000150000000000 ] - [ 0.0000000000000000, -0.0000889700000000, 0.0000068700000000 ] - [ 0.0000005700000000, -0.0000003300000000, -0.0000150000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0391410300000000 ] - [ 0.0002000700000000, 0.0002609100000000, 0.0028083100000000 ] - [ -0.0002000700000000, 0.0002609100000000, 0.0028083100000000 ] - [ -0.0003259900000000, 0.0000428100000000, 0.0028083100000000 ] - [ 0.0003259900000000, 0.0000428100000000, 0.0028083100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026101600000000 ] - [ -0.0001259200000000, -0.0003037300000000, 0.0028083100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026117500000000 ] - [ 0.0001259200000000, -0.0003037300000000, 0.0028083100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021762400000000 ] - [ -0.0000590500000000, -0.0000702700000000, 0.0023253600000000 ] - [ 0.0000590500000000, -0.0000702700000000, 0.0023253600000000 ] - [ 0.0000903800000000, -0.0000160100000000, 0.0023253600000000 ] - [ -0.0000903800000000, -0.0000160100000000, 0.0023253600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023221800000000 ] - [ 0.0000313300000000, 0.0000862800000000, 0.0023253600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023267700000000 ] - [ -0.0000313300000000, 0.0000862800000000, 0.0023253600000000 ] - [ -0.0007095300000000, 0.0004096500000000, 0.0020112800000000 ] - [ 0.0000000000000000, 0.0000834300000000, 0.0023102500000000 ] - [ 0.0007095300000000, 0.0004096500000000, 0.0020112800000000 ] - [ 0.0000000000000000, -0.0008193000000000, 0.0020112800000000 ] - [ -0.0000360300000000, -0.0000208000000000, 0.0023456700000000 ] - [ 0.0000360300000000, -0.0000208000000000, 0.0023456700000000 ] - [ -0.0000722500000000, -0.0000417100000000, 0.0023102500000000 ] - [ 0.0000722500000000, -0.0000417100000000, 0.0023102500000000 ] - [ 0.0000000000000000, 0.0000416000000000, 0.0023456700000000 ] - [ 0.0001415800000000, -0.0000817400000000, 0.0020129200000000 ] - [ 0.0000000000000000, 0.0000071200000000, 0.0023067400000000 ] - [ -0.0001415800000000, -0.0000817400000000, 0.0020129200000000 ] - [ 0.0000000000000000, 0.0001634900000000, 0.0020129200000000 ] - [ 0.0000029800000000, 0.0000017200000000, 0.0023446800000000 ] - [ -0.0000029800000000, 0.0000017200000000, 0.0023446800000000 ] - [ -0.0000061700000000, -0.0000035600000000, 0.0023067400000000 ] - [ 0.0000061700000000, -0.0000035600000000, 0.0023067400000000 ] - [ 0.0000000000000000, -0.0000034400000000, 0.0023446800000000 ] - [ -0.0030482000000000, 0.0017598800000000, -0.0026803300000000 ] - [ 0.0000000000000000, 0.0001043700000000, -0.0021310900000000 ] - [ 0.0030482000000000, 0.0017598800000000, -0.0026803300000000 ] - [ 0.0000000000000000, -0.0035197500000000, -0.0026803300000000 ] - [ -0.0000430500000000, -0.0000248500000000, -0.0021995100000000 ] - [ 0.0000430500000000, -0.0000248500000000, -0.0021995100000000 ] - [ -0.0000903900000000, -0.0000521800000000, -0.0021310900000000 ] - [ 0.0000903900000000, -0.0000521800000000, -0.0021310900000000 ] - [ 0.0000000000000000, 0.0000497100000000, -0.0021995100000000 ] - [ 0.0000819100000000, -0.0000472900000000, -0.0025766200000000 ] - [ 0.0000000000000000, -0.0000028900000000, -0.0024871200000000 ] - [ -0.0000819100000000, -0.0000472900000000, -0.0025766200000000 ] - [ 0.0000000000000000, 0.0000945800000000, -0.0025766200000000 ] - [ 0.0000091100000000, 0.0000052600000000, -0.0024892700000000 ] - [ -0.0000091100000000, 0.0000052600000000, -0.0024892700000000 ] - [ 0.0000025000000000, 0.0000014400000000, -0.0024871200000000 ] - [ -0.0000025000000000, 0.0000014400000000, -0.0024871200000000 ] - [ 0.0000000000000000, -0.0000105200000000, -0.0024892700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0140038900000000 ] - [ 0.0001019300000000, 0.0001378400000000, -0.0027127800000000 ] - [ -0.0001019300000000, 0.0001378400000000, -0.0027127800000000 ] - [ -0.0001703400000000, 0.0000193500000000, -0.0027127800000000 ] - [ 0.0001703400000000, 0.0000193500000000, -0.0027127800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025316300000000 ] - [ -0.0000684100000000, -0.0001572000000000, -0.0027127800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025323100000000 ] - [ 0.0000684100000000, -0.0001572000000000, -0.0027127800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028359500000000 ] - [ -0.0000455600000000, -0.0000398800000000, -0.0024442400000000 ] - [ 0.0000455600000000, -0.0000398800000000, -0.0024442400000000 ] - [ 0.0000573200000000, -0.0000195200000000, -0.0024442400000000 ] - [ -0.0000573200000000, -0.0000195200000000, -0.0024442400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023938000000000 ] - [ 0.0000117600000000, 0.0000594000000000, -0.0024442400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024034800000000 ] - [ -0.0000117600000000, 0.0000594000000000, -0.0024442400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0131084500000000 ] - [ 0.0004541500000000, -0.0000258700000000, -0.0003164600000000 ] - [ -0.0004541500000000, -0.0000258700000000, -0.0003164600000000 ] - [ -0.0002046700000000, 0.0004062400000000, -0.0003164600000000 ] - [ 0.0002046700000000, 0.0004062400000000, -0.0003164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001160700000000 ] - [ 0.0002494800000000, -0.0003803700000000, -0.0003164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001387800000000 ] - [ -0.0002494800000000, -0.0003803700000000, -0.0003164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008457900000000 ] - [ 0.0000072900000000, 0.0000456500000000, 0.0002444300000000 ] - [ -0.0000072900000000, 0.0000456500000000, 0.0002444300000000 ] - [ -0.0000431700000000, -0.0000165100000000, 0.0002444300000000 ] - [ 0.0000431700000000, -0.0000165100000000, 0.0002444300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001462500000000 ] - [ -0.0000358900000000, -0.0000291300000000, 0.0002444300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001781600000000 ] - [ 0.0000358900000000, -0.0000291300000000, 0.0002444300000000 ] - [ 0.0000302600000000, -0.0000174700000000, -0.0024497300000000 ] - [ 0.0000000000000000, -0.0000646700000000, -0.0001089800000000 ] - [ -0.0000302600000000, -0.0000174700000000, -0.0024497300000000 ] - [ 0.0000000000000000, 0.0000349400000000, -0.0024497300000000 ] - [ -0.0002048100000000, -0.0001182500000000, -0.0001090500000000 ] - [ 0.0002048100000000, -0.0001182500000000, -0.0001090500000000 ] - [ 0.0000560100000000, 0.0000323400000000, -0.0001089800000000 ] - [ -0.0000560100000000, 0.0000323400000000, -0.0001089800000000 ] - [ 0.0000000000000000, 0.0002365000000000, -0.0001090500000000 ] - [ 0.0002564400000000, -0.0001480600000000, 0.0005748500000000 ] - [ 0.0000000000000000, -0.0000071700000000, 0.0001221000000000 ] - [ -0.0002564400000000, -0.0001480600000000, 0.0005748500000000 ] - [ 0.0000000000000000, 0.0002961100000000, 0.0005748500000000 ] - [ 0.0000646200000000, 0.0000373100000000, 0.0001143200000000 ] - [ -0.0000646200000000, 0.0000373100000000, 0.0001143200000000 ] - [ 0.0000062100000000, 0.0000035800000000, 0.0001221000000000 ] - [ -0.0000062100000000, 0.0000035800000000, 0.0001221000000000 ] - [ 0.0000000000000000, -0.0000746100000000, 0.0001143200000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020058800000000, 0.0000472300000000, 0.0000000000000000 ] - [ -0.0003176800000000, 0.0005263500000000, 0.0000000000000000 ] - [ -0.0003180300000000, -0.0005217400000000, 0.0000000000000000 ] - [ 0.0151668100000000, -0.0075643200000000, 0.0000000000000000 ] - [ 0.0156984700000000, 0.0079420300000000, 0.0000000000000000 ] - [ -0.0006124000000000, 0.0000025400000000, 0.0000000000000000 ] - [ -0.0001656800000000, 0.0002586200000000, 0.0000000000000000 ] - [ 0.0005891700000000, 0.0000025700000000, 0.0000000000000000 ] - [ -0.0001633500000000, -0.0002589400000000, 0.0000000000000000 ] - [ 0.0001409800000000, 0.0000016000000000, 0.0000000000000000 ] - [ -0.0000843000000000, 0.0000400300000000, 0.0000000000000000 ] - [ -0.0000841300000000, -0.0000367900000000, 0.0000000000000000 ] - [ 0.0000539900000000, 0.0000516600000000, 0.0000000000000000 ] - [ 0.0000546800000000, -0.0000496400000000, 0.0000000000000000 ] - [ -0.0001590500000000, 0.0000003400000000, 0.0000000000000000 ] - [ 0.0000170500000000, 0.0001029100000000, 0.0000000000000000 ] - [ -0.0000185700000000, 0.0000019800000000, 0.0000000000000000 ] - [ 0.0000161600000000, -0.0000989300000000, 0.0000000000000000 ] - [ 0.0004788000000000, -0.0000025900000000, -0.0000002600000000 ] - [ -0.0003276100000000, 0.0001404700000000, 0.0000159200000000 ] - [ -0.0003280500000000, -0.0001431800000000, -0.0000149200000000 ] - [ -0.0000272400000000, 0.0002900700000000, -0.0003902500000000 ] - [ -0.0000265200000000, -0.0002932600000000, 0.0003942900000000 ] - [ -0.0001691200000000, -0.0000019700000000, 0.0000000200000000 ] - [ 0.0000349000000000, 0.0001166400000000, 0.0000057500000000 ] - [ -0.0000819700000000, -0.0000009300000000, 0.0000006900000000 ] - [ 0.0000356600000000, -0.0001196100000000, -0.0000058600000000 ] - [ 0.0004788000000000, -0.0000025900000000, 0.0000002600000000 ] - [ -0.0003276100000000, 0.0001404700000000, -0.0000159200000000 ] - [ -0.0003280500000000, -0.0001431800000000, 0.0000149200000000 ] - [ -0.0000272400000000, 0.0002900700000000, 0.0003902500000000 ] - [ -0.0000265200000000, -0.0002932600000000, -0.0003942900000000 ] - [ -0.0001691200000000, -0.0000019700000000, -0.0000000200000000 ] - [ 0.0000349000000000, 0.0001166400000000, -0.0000057500000000 ] - [ -0.0000819700000000, -0.0000009300000000, -0.0000006900000000 ] - [ 0.0000356600000000, -0.0001196100000000, 0.0000058600000000 ] - [ 0.0021635500000000, -0.0000018200000000, 0.0024332100000000 ] - [ -0.0001320600000000, -0.0000649500000000, 0.0028654100000000 ] - [ -0.0001316700000000, 0.0000633700000000, 0.0019454500000000 ] - [ 0.0000731300000000, 0.0000063600000000, 0.0021542400000000 ] - [ 0.0000740500000000, -0.0000092200000000, 0.0026572300000000 ] - [ -0.0001145000000000, -0.0000012500000000, 0.0024072400000000 ] - [ 0.0000329400000000, 0.0002050600000000, 0.0026137200000000 ] - [ -0.0000239900000000, -0.0000001900000000, 0.0024061500000000 ] - [ 0.0000328700000000, -0.0002069300000000, 0.0021968700000000 ] - [ 0.0003280700000000, -0.0000016700000000, 0.0024025800000000 ] - [ -0.0001998200000000, -0.0001022600000000, 0.0024067500000000 ] - [ -0.0002016400000000, 0.0001008200000000, 0.0023993800000000 ] - [ 0.0001213500000000, 0.0000137700000000, 0.0024376900000000 ] - [ 0.0001237600000000, -0.0000151600000000, 0.0023653900000000 ] - [ -0.0001645300000000, -0.0000005000000000, 0.0024004300000000 ] - [ 0.0000613300000000, 0.0003222200000000, 0.0024427300000000 ] - [ 0.0000202600000000, -0.0000001700000000, 0.0023985200000000 ] - [ 0.0000621100000000, -0.0003250200000000, 0.0023646400000000 ] - [ 0.0022331900000000, 0.0002101800000000, 0.0024568900000000 ] - [ -0.0007732400000000, 0.0000016700000000, 0.0024055700000000 ] - [ 0.0020960800000000, -0.0002901400000000, 0.0024309000000000 ] - [ 0.0025977000000000, -0.0000030300000000, 0.0024011200000000 ] - [ -0.0002066000000000, -0.0003992800000000, 0.0021972800000000 ] - [ -0.0002060400000000, 0.0003993600000000, 0.0026080800000000 ] - [ -0.0002479700000000, 0.0003040100000000, 0.0024622900000000 ] - [ -0.0002494000000000, -0.0003016500000000, 0.0023476100000000 ] - [ 0.0004852000000000, 0.0000002600000000, 0.0024059600000000 ] - [ 0.0000550200000000, -0.0000821700000000, 0.0026608200000000 ] - [ -0.0000541100000000, 0.0000010500000000, 0.0024042700000000 ] - [ 0.0000565800000000, 0.0000851900000000, 0.0021466000000000 ] - [ -0.0000888000000000, 0.0000007700000000, 0.0024056600000000 ] - [ 0.0000347300000000, -0.0000601800000000, 0.0024710000000000 ] - [ 0.0000357900000000, 0.0000621600000000, 0.0023388500000000 ] - [ -0.0000692800000000, -0.0000078500000000, 0.0024120800000000 ] - [ -0.0000686700000000, 0.0000092000000000, 0.0023957700000000 ] - [ 0.0001415100000000, 0.0000013000000000, 0.0024026100000000 ] - [ 0.0022331900000000, 0.0002101800000000, -0.0024568900000000 ] - [ -0.0007732400000000, 0.0000016700000000, -0.0024055700000000 ] - [ 0.0020960800000000, -0.0002901400000000, -0.0024309000000000 ] - [ 0.0025977000000000, -0.0000030300000000, -0.0024011200000000 ] - [ -0.0002066000000000, -0.0003992800000000, -0.0021972800000000 ] - [ -0.0002060400000000, 0.0003993600000000, -0.0026080800000000 ] - [ -0.0002479700000000, 0.0003040100000000, -0.0024622900000000 ] - [ -0.0002494000000000, -0.0003016500000000, -0.0023476100000000 ] - [ 0.0004852000000000, 0.0000002600000000, -0.0024059600000000 ] - [ 0.0000550200000000, -0.0000821700000000, -0.0026608200000000 ] - [ -0.0000541100000000, 0.0000010500000000, -0.0024042700000000 ] - [ 0.0000565800000000, 0.0000851900000000, -0.0021466000000000 ] - [ -0.0000888000000000, 0.0000007700000000, -0.0024056600000000 ] - [ 0.0000347300000000, -0.0000601800000000, -0.0024710000000000 ] - [ 0.0000357900000000, 0.0000621600000000, -0.0023388500000000 ] - [ -0.0000692800000000, -0.0000078500000000, -0.0024120800000000 ] - [ -0.0000686700000000, 0.0000092000000000, -0.0023957700000000 ] - [ 0.0001415100000000, 0.0000013000000000, -0.0024026100000000 ] - [ 0.0003280700000000, -0.0000016700000000, -0.0024025800000000 ] - [ -0.0001998200000000, -0.0001022600000000, -0.0024067500000000 ] - [ -0.0002016400000000, 0.0001008200000000, -0.0023993800000000 ] - [ 0.0001213500000000, 0.0000137700000000, -0.0024376900000000 ] - [ 0.0001237600000000, -0.0000151600000000, -0.0023653900000000 ] - [ -0.0001645300000000, -0.0000005000000000, -0.0024004300000000 ] - [ 0.0000613300000000, 0.0003222200000000, -0.0024427300000000 ] - [ 0.0000202600000000, -0.0000001700000000, -0.0023985200000000 ] - [ 0.0000621100000000, -0.0003250200000000, -0.0023646400000000 ] - [ 0.0021635500000000, -0.0000018200000000, -0.0024332100000000 ] - [ -0.0001320600000000, -0.0000649500000000, -0.0028654100000000 ] - [ -0.0001316700000000, 0.0000633700000000, -0.0019454500000000 ] - [ 0.0000731300000000, 0.0000063600000000, -0.0021542400000000 ] - [ 0.0000740500000000, -0.0000092200000000, -0.0026572300000000 ] - [ -0.0001145000000000, -0.0000012500000000, -0.0024072400000000 ] - [ 0.0000329400000000, 0.0002050600000000, -0.0026137200000000 ] - [ -0.0000239900000000, -0.0000001900000000, -0.0024061500000000 ] - [ 0.0000328700000000, -0.0002069300000000, -0.0021968700000000 ] - [ -0.0607466400000000, -0.0002338100000000, 0.0000000000000000 ] - [ 0.0047683200000000, 0.0000892000000000, 0.0000000000000000 ] - [ 0.0047571400000000, -0.0000870200000000, 0.0000000000000000 ] - [ 0.0005716100000000, -0.0023399500000000, 0.0000000000000000 ] - [ 0.0005646900000000, 0.0023270200000000, 0.0000000000000000 ] - [ 0.0003925000000000, -0.0000036200000000, 0.0000000000000000 ] - [ 0.0005688900000000, -0.0025100500000000, 0.0000000000000000 ] - [ 0.0003945900000000, -0.0000046900000000, 0.0000000000000000 ] - [ 0.0005658600000000, 0.0025049500000000, 0.0000000000000000 ] - [ -0.0001988600000000, -0.0000035300000000, 0.0000000000000000 ] - [ 0.0002687100000000, 0.0001923300000000, 0.0000000000000000 ] - [ 0.0002689700000000, -0.0001948100000000, 0.0000000000000000 ] - [ -0.0000999300000000, -0.0000202500000000, 0.0000000000000000 ] - [ -0.0000973100000000, 0.0000178100000000, 0.0000000000000000 ] - [ 0.0000785800000000, -0.0000019500000000, 0.0000000000000000 ] - [ -0.0000994200000000, -0.0004093000000000, 0.0000000000000000 ] - [ 0.0000795000000000, -0.0000023500000000, 0.0000000000000000 ] - [ -0.0000982900000000, 0.0004022800000000, 0.0000000000000000 ] - [ 0.0003453500000000, -0.0006543200000000, -0.0015018500000000 ] - [ 0.0005012400000000, 0.0000017700000000, -0.0000054700000000 ] - [ 0.0003508300000000, 0.0006561100000000, 0.0015013000000000 ] - [ -0.0007851600000000, 0.0000003500000000, 0.0000022900000000 ] - [ 0.0001398100000000, 0.0002693200000000, -0.0002432800000000 ] - [ 0.0001413500000000, -0.0002633500000000, 0.0002379300000000 ] - [ 0.0001297600000000, -0.0002118700000000, 0.0000771700000000 ] - [ 0.0001304800000000, 0.0002152000000000, -0.0000829100000000 ] - [ -0.0003188400000000, 0.0000029500000000, -0.0000031500000000 ] - [ 0.0003453500000000, -0.0006543200000000, 0.0015018500000000 ] - [ 0.0005012400000000, 0.0000017700000000, 0.0000054700000000 ] - [ 0.0003508300000000, 0.0006561100000000, -0.0015013000000000 ] - [ -0.0007851600000000, 0.0000003500000000, -0.0000022900000000 ] - [ 0.0001398100000000, 0.0002693200000000, 0.0002432800000000 ] - [ 0.0001413500000000, -0.0002633500000000, -0.0002379300000000 ] - [ 0.0001297600000000, -0.0002118700000000, -0.0000771700000000 ] - [ 0.0001304800000000, 0.0002152000000000, 0.0000829100000000 ] - [ -0.0003188400000000, 0.0000029500000000, 0.0000031500000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000398900000000, 0.0018841800000000 ] - [ 0.0000013700000000, -0.0000007900000000, 0.0002062600000000 ] - [ -0.0000013700000000, -0.0000007900000000, 0.0002062600000000 ] - [ 0.0000345500000000, -0.0000199400000000, 0.0018841800000000 ] - [ -0.0000345500000000, -0.0000199400000000, 0.0018841800000000 ] - [ 0.0000000000000000, 0.0000029900000000, -0.0001859700000000 ] - [ -0.0000025900000000, -0.0000014900000000, -0.0001859700000000 ] - [ 0.0000000000000000, 0.0000015800000000, 0.0002062600000000 ] - [ 0.0000025900000000, -0.0000014900000000, -0.0001859700000000 ] - [ 0.0000000000000000, 0.0000006600000000, -0.0001461900000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0002001600000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0002001600000000 ] - [ 0.0000005700000000, -0.0000003300000000, -0.0001461900000000 ] - [ -0.0000005700000000, -0.0000003300000000, -0.0001461900000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0000148800000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0000148800000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0002001600000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0000148800000000 ] - [ 0.0000000000000000, -0.0006293800000000, -0.0004371400000000 ] - [ 0.0004234400000000, -0.0002444700000000, 0.0001458500000000 ] - [ -0.0004234400000000, -0.0002444700000000, 0.0001458500000000 ] - [ -0.0005450500000000, 0.0003146900000000, -0.0004371400000000 ] - [ 0.0005450500000000, 0.0003146900000000, -0.0004371400000000 ] - [ 0.0000000000000000, -0.0000176600000000, 0.0000212000000000 ] - [ 0.0000152900000000, 0.0000088300000000, 0.0000212000000000 ] - [ 0.0000000000000000, 0.0004889400000000, 0.0001458500000000 ] - [ -0.0000152900000000, 0.0000088300000000, 0.0000212000000000 ] - [ 0.0000000000000000, 0.0006331600000000, -0.0004420700000000 ] - [ -0.0004252400000000, 0.0002455100000000, 0.0001464700000000 ] - [ 0.0004252400000000, 0.0002455100000000, 0.0001464700000000 ] - [ 0.0005483300000000, -0.0003165800000000, -0.0004420700000000 ] - [ -0.0005483300000000, -0.0003165800000000, -0.0004420700000000 ] - [ 0.0000000000000000, 0.0000181600000000, 0.0000228300000000 ] - [ -0.0000157300000000, -0.0000090800000000, 0.0000228300000000 ] - [ 0.0000000000000000, -0.0004910300000000, 0.0001464700000000 ] - [ 0.0000157300000000, -0.0000090800000000, 0.0000228300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0154995900000000 ] - [ 0.0003214800000000, 0.0002042600000000, 0.0027156200000000 ] - [ -0.0003214800000000, 0.0002042600000000, 0.0027156200000000 ] - [ -0.0003376400000000, 0.0001762800000000, 0.0027156200000000 ] - [ 0.0003376400000000, 0.0001762800000000, 0.0027156200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025430800000000 ] - [ -0.0000161600000000, -0.0003805500000000, 0.0027156200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025082200000000 ] - [ 0.0000161600000000, -0.0003805500000000, 0.0027156200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015493200000000 ] - [ -0.0003507400000000, -0.0003562000000000, 0.0021593000000000 ] - [ 0.0003507400000000, -0.0003562000000000, 0.0021593000000000 ] - [ 0.0004838500000000, -0.0001256500000000, 0.0021593000000000 ] - [ -0.0004838500000000, -0.0001256500000000, 0.0021593000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022157500000000 ] - [ 0.0001331100000000, 0.0004818500000000, 0.0021593000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022585200000000 ] - [ -0.0001331100000000, 0.0004818500000000, 0.0021593000000000 ] - [ -0.0005301700000000, 0.0003060900000000, 0.0048618600000000 ] - [ 0.0000000000000000, -0.0001819200000000, 0.0025196700000000 ] - [ 0.0005301700000000, 0.0003060900000000, 0.0048618600000000 ] - [ 0.0000000000000000, -0.0006121800000000, 0.0048618600000000 ] - [ 0.0000792400000000, 0.0000457500000000, 0.0025079600000000 ] - [ -0.0000792400000000, 0.0000457500000000, 0.0025079600000000 ] - [ 0.0001575500000000, 0.0000909600000000, 0.0025196700000000 ] - [ -0.0001575500000000, 0.0000909600000000, 0.0025196700000000 ] - [ 0.0000000000000000, -0.0000915000000000, 0.0025079600000000 ] - [ -0.0002015400000000, 0.0001163600000000, 0.0018341800000000 ] - [ 0.0000000000000000, 0.0000106600000000, 0.0022805000000000 ] - [ 0.0002015400000000, 0.0001163600000000, 0.0018341800000000 ] - [ 0.0000000000000000, -0.0002327200000000, 0.0018341800000000 ] - [ 0.0000008400000000, 0.0000004800000000, 0.0022937300000000 ] - [ -0.0000008400000000, 0.0000004800000000, 0.0022937300000000 ] - [ -0.0000092300000000, -0.0000053300000000, 0.0022805000000000 ] - [ 0.0000092300000000, -0.0000053300000000, 0.0022805000000000 ] - [ 0.0000000000000000, -0.0000009600000000, 0.0022937300000000 ] - [ 0.0005744300000000, -0.0003316400000000, 0.0000237700000000 ] - [ 0.0000000000000000, 0.0001798800000000, -0.0022892400000000 ] - [ -0.0005744300000000, -0.0003316400000000, 0.0000237700000000 ] - [ 0.0000000000000000, 0.0006632900000000, 0.0000237700000000 ] - [ -0.0000785000000000, -0.0000453200000000, -0.0022981800000000 ] - [ 0.0000785000000000, -0.0000453200000000, -0.0022981800000000 ] - [ -0.0001557800000000, -0.0000899400000000, -0.0022892400000000 ] - [ 0.0001557800000000, -0.0000899400000000, -0.0022892400000000 ] - [ 0.0000000000000000, 0.0000906400000000, -0.0022981800000000 ] - [ 0.0002012900000000, -0.0001162200000000, -0.0029715300000000 ] - [ 0.0000000000000000, -0.0000104600000000, -0.0025237100000000 ] - [ -0.0002012900000000, -0.0001162200000000, -0.0029715300000000 ] - [ 0.0000000000000000, 0.0002324400000000, -0.0029715300000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0025090100000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0025090100000000 ] - [ 0.0000090600000000, 0.0000052300000000, -0.0025237100000000 ] - [ -0.0000090600000000, 0.0000052300000000, -0.0025237100000000 ] - [ 0.0000000000000000, 0.0000009600000000, -0.0025090100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032558400000000 ] - [ 0.0003489800000000, 0.0003552200000000, -0.0026442700000000 ] - [ -0.0003489800000000, 0.0003552200000000, -0.0026442700000000 ] - [ -0.0004821200000000, 0.0001246200000000, -0.0026442700000000 ] - [ 0.0004821200000000, 0.0001246200000000, -0.0026442700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025903600000000 ] - [ -0.0001331400000000, -0.0004798400000000, -0.0026442700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025442100000000 ] - [ 0.0001331400000000, -0.0004798400000000, -0.0026442700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113640200000000 ] - [ -0.0003232800000000, -0.0002052700000000, -0.0020855100000000 ] - [ 0.0003232800000000, -0.0002052700000000, -0.0020855100000000 ] - [ 0.0003394100000000, -0.0001773300000000, -0.0020855100000000 ] - [ -0.0003394100000000, -0.0001773300000000, -0.0020855100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022625900000000 ] - [ 0.0000161300000000, 0.0003826000000000, -0.0020855100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022905800000000 ] - [ -0.0000161300000000, 0.0003826000000000, -0.0020855100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0506036500000000 ] - [ -0.0000042900000000, 0.0000002800000000, -0.0014105500000000 ] - [ 0.0000042900000000, 0.0000002800000000, -0.0014105500000000 ] - [ 0.0000019000000000, -0.0000038500000000, -0.0014105500000000 ] - [ -0.0000019000000000, -0.0000038500000000, -0.0014105500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001662800000000 ] - [ -0.0000023900000000, 0.0000035700000000, -0.0014105500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001504300000000 ] - [ 0.0000023900000000, 0.0000035700000000, -0.0014105500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012171300000000 ] - [ 0.0000014600000000, 0.0000036000000000, 0.0006928600000000 ] - [ -0.0000014600000000, 0.0000036000000000, 0.0006928600000000 ] - [ -0.0000038500000000, -0.0000005400000000, 0.0006928600000000 ] - [ 0.0000038500000000, -0.0000005400000000, 0.0006928600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002426800000000 ] - [ -0.0000023900000000, -0.0000030600000000, 0.0006928600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002390800000000 ] - [ 0.0000023900000000, -0.0000030600000000, 0.0006928600000000 ] - [ -0.0014944500000000, 0.0008628200000000, 0.0022871700000000 ] - [ 0.0000000000000000, -0.0000952800000000, -0.0001373600000000 ] - [ 0.0014944500000000, 0.0008628200000000, 0.0022871700000000 ] - [ 0.0000000000000000, -0.0017256400000000, 0.0022871700000000 ] - [ -0.0002420000000000, -0.0001397200000000, -0.0000295900000000 ] - [ 0.0002420000000000, -0.0001397200000000, -0.0000295900000000 ] - [ 0.0000825100000000, 0.0000476400000000, -0.0001373600000000 ] - [ -0.0000825100000000, 0.0000476400000000, -0.0001373600000000 ] - [ 0.0000000000000000, 0.0002794400000000, -0.0000295900000000 ] - [ 0.0015072500000000, -0.0008702100000000, 0.0022981700000000 ] - [ 0.0000000000000000, 0.0000922500000000, -0.0001424200000000 ] - [ -0.0015072500000000, -0.0008702100000000, 0.0022981700000000 ] - [ 0.0000000000000000, 0.0017404200000000, 0.0022981700000000 ] - [ 0.0002413700000000, 0.0001393600000000, -0.0000266000000000 ] - [ -0.0002413700000000, 0.0001393600000000, -0.0000266000000000 ] - [ -0.0000798900000000, -0.0000461200000000, -0.0001424200000000 ] - [ 0.0000798900000000, -0.0000461200000000, -0.0001424200000000 ] - [ 0.0000000000000000, -0.0002787100000000, -0.0000266000000000 ]