# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/869932ca-cf18-44bb-8fae-9a19e4c0c2eb/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 Bi3BrO4 / P4/mmm (123) / materials id 866311](https://mdr.nims.go.jp/datasets/71099ebd-ba90-426a-9d0c-fa6fefd446ef) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.933316880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933316880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.182103529999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.279129800000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720870200000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.160564990000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.839435010000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.839435010000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.160564990000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.254238351627545, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254238351627545, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108907506513380 ] # c*unit_cell: lattice: - [ 3.933316880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933316880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.182103529999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.279129800000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720870200000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.160564990000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.839435010000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.839435010000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.160564990000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 11.799950640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.799950640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.364207059999998 ] # c points: - symbol: Bi # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.139564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.639564900000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.360435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.860435100000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Br # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.419717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.919717505000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.080282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.580282495000000 ] mass: 15.999400 reduced_to: 127born_effective_charge:- # 1 (Bi) - [ 5.210720880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.210720880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.085943800000000 ]- # 2 (Bi) - [ 5.210720880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.210720880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.085943800000000 ]- # 3 (Bi) - [ 4.666849550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.666849550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.641852150000000 ]- # 4 (Br) - [ -2.078738990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.078738990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.926336010000000 ]- # 5 (O) - [ -2.665378040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.839398120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.471850930000000 ]- # 6 (O) - [ -3.839398120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.665378040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.471850930000000 ]- # 7 (O) - [ -2.665378040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.839398120000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.471850930000000 ]- # 8 (O) - [ -3.839398120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.665378040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.471850930000000 ]dielectric_constant: - [ 7.328965800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.328965800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.181648500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1112772000000000, 0.0000000000000000, -0.0038904400000000 ] - [ 0.0296783900000000, 0.0000000000000000, -0.0013024000000000 ] - [ 0.0294402300000000, 0.0000000000000000, -0.0094176400000000 ] - [ -0.0049710400000000, -0.0000450100000000, -0.0053600200000000 ] - [ 0.0024036000000000, 0.0033325500000000, -0.0053931800000000 ] - [ 0.0024099700000000, -0.0033171900000000, -0.0052858200000000 ] - [ -0.0049710400000000, 0.0000450100000000, -0.0053600200000000 ] - [ 0.0024036000000000, -0.0033325500000000, -0.0053931800000000 ] - [ 0.0024099700000000, 0.0033171900000000, -0.0052858200000000 ] - [ -0.0002418500000000, 0.0000000000000000, -0.0053396700000000 ] - [ 0.0001185000000000, 0.0000000000000000, -0.0053911800000000 ] - [ 0.0001187100000000, 0.0000000000000000, -0.0052888600000000 ] - [ -0.0003062900000000, -0.0000002600000000, -0.0053400400000000 ] - [ 0.0001510300000000, -0.0000327500000000, -0.0053771600000000 ] - [ 0.0001510600000000, 0.0000329900000000, -0.0053033700000000 ] - [ -0.0003062900000000, 0.0000002600000000, -0.0053400400000000 ] - [ 0.0001510300000000, 0.0000327500000000, -0.0053771600000000 ] - [ 0.0001510600000000, -0.0000329900000000, -0.0053033700000000 ] - [ -0.0044669100000000, 0.0000000000000000, 0.0053331900000000 ] - [ 0.0021388600000000, 0.0000000000000000, 0.0078294200000000 ] - [ 0.0021380600000000, 0.0000000000000000, 0.0028571900000000 ] - [ -0.0031675000000000, 0.0000032300000000, 0.0053403500000000 ] - [ 0.0017446800000000, 0.0009103500000000, 0.0066656700000000 ] - [ 0.0017462000000000, -0.0009072600000000, 0.0040092100000000 ] - [ -0.0031675000000000, -0.0000032300000000, 0.0053403500000000 ] - [ 0.0017446800000000, -0.0009103500000000, 0.0066656700000000 ] - [ 0.0017462000000000, 0.0009072600000000, 0.0040092100000000 ] - [ -0.0035653800000000, 0.0000000000000000, 0.0053386000000000 ] - [ 0.0017973700000000, 0.0000000000000000, 0.0044751500000000 ] - [ 0.0018012300000000, 0.0000000000000000, 0.0062054100000000 ] - [ -0.0028050800000000, 0.0000002900000000, 0.0053397600000000 ] - [ 0.0014825500000000, 0.0001386100000000, 0.0048584700000000 ] - [ 0.0014790900000000, -0.0001402800000000, 0.0058197900000000 ] - [ -0.0028050800000000, -0.0000002900000000, 0.0053397600000000 ] - [ 0.0014825500000000, -0.0001386100000000, 0.0048584700000000 ] - [ 0.0014790900000000, 0.0001402800000000, 0.0058197900000000 ] - [ -0.0009937100000000, 0.0169391000000000, -0.0151381800000000 ] - [ 0.0050374000000000, 0.0000092200000000, -0.0000074500000000 ] - [ -0.0009496200000000, -0.0168510300000000, 0.0150798700000000 ] - [ -0.0007083500000000, 0.0000000000000000, 0.0001063900000000 ] - [ 0.0014554700000000, 0.0000000000000000, 0.0000044000000000 ] - [ -0.0006969600000000, 0.0000000000000000, -0.0000829000000000 ] - [ -0.0009937100000000, -0.0169391000000000, -0.0151381800000000 ] - [ 0.0050374000000000, -0.0000092200000000, -0.0000074500000000 ] - [ -0.0009496200000000, 0.0168510300000000, 0.0150798700000000 ] - [ -0.0003032600000000, 0.0000543400000000, 0.0005779600000000 ] - [ 0.0006192300000000, 0.0000002000000000, -0.0000006000000000 ] - [ -0.0003046500000000, -0.0000553800000000, -0.0005780500000000 ] - [ -0.0002699700000000, 0.0000000000000000, 0.0004641000000000 ] - [ 0.0005016400000000, 0.0000000000000000, -0.0000011700000000 ] - [ -0.0002741600000000, 0.0000000000000000, -0.0004639900000000 ] - [ -0.0003032600000000, -0.0000543400000000, 0.0005779600000000 ] - [ 0.0006192300000000, -0.0000002000000000, -0.0000006000000000 ] - [ -0.0003046500000000, 0.0000553800000000, -0.0005780500000000 ] - [ 0.0009470300000000, -0.0009767800000000, -0.0013998100000000 ] - [ -0.0022954900000000, -0.0000047400000000, -0.0000035400000000 ] - [ 0.0008938500000000, 0.0010072000000000, 0.0014275000000000 ] - [ 0.0004095600000000, 0.0000000000000000, -0.0003266900000000 ] - [ -0.0008031800000000, 0.0000000000000000, 0.0000002600000000 ] - [ 0.0004025000000000, 0.0000000000000000, 0.0003342400000000 ] - [ 0.0009470300000000, 0.0009767800000000, -0.0013998100000000 ] - [ -0.0022954900000000, 0.0000047400000000, -0.0000035400000000 ] - [ 0.0008938500000000, -0.0010072000000000, 0.0014275000000000 ] - [ 0.0001614300000000, -0.0000068400000000, 0.0000641300000000 ] - [ -0.0002955500000000, 0.0000000400000000, 0.0000001200000000 ] - [ 0.0001607400000000, 0.0000072000000000, -0.0000642600000000 ] - [ 0.0001385200000000, 0.0000000000000000, 0.0001744400000000 ] - [ -0.0002636500000000, 0.0000000000000000, 0.0000000500000000 ] - [ 0.0001389500000000, 0.0000000000000000, -0.0001740300000000 ] - [ 0.0001614300000000, 0.0000068400000000, 0.0000641300000000 ] - [ -0.0002955500000000, -0.0000000400000000, 0.0000001200000000 ] - [ 0.0001607400000000, -0.0000072000000000, -0.0000642600000000 ] - [ 0.0099212400000000, -0.0000457800000000, 0.0020170500000000 ] - [ -0.0037057800000000, -0.0056154700000000, 0.0033611900000000 ] - [ -0.0036991000000000, 0.0056122600000000, 0.0006112400000000 ] - [ 0.0010600700000000, 0.0000000000000000, 0.0019636100000000 ] - [ -0.0005455300000000, 0.0000000000000000, 0.0031420300000000 ] - [ -0.0005505200000000, 0.0000000000000000, 0.0008114500000000 ] - [ 0.0099212400000000, 0.0000457800000000, 0.0020170500000000 ] - [ -0.0037057800000000, 0.0056154700000000, 0.0033611900000000 ] - [ -0.0036991000000000, -0.0056122600000000, 0.0006112400000000 ] - [ 0.0002218400000000, 0.0000001300000000, 0.0019767300000000 ] - [ -0.0001143100000000, 0.0000110500000000, 0.0020012600000000 ] - [ -0.0001141000000000, -0.0000109300000000, 0.0019510500000000 ] - [ 0.0002389500000000, 0.0000000000000000, 0.0019770300000000 ] - [ -0.0001213700000000, 0.0000000000000000, 0.0019637600000000 ] - [ -0.0001206000000000, 0.0000000000000000, 0.0019890600000000 ] - [ 0.0002218400000000, -0.0000001300000000, 0.0019767300000000 ] - [ -0.0001143100000000, -0.0000110500000000, 0.0020012600000000 ] - [ -0.0001141000000000, 0.0000109300000000, 0.0019510500000000 ] - [ 0.0009901000000000, 0.0000000000000000, -0.0022903700000000 ] - [ -0.0019475700000000, 0.0000000000000000, -0.0019766400000000 ] - [ 0.0009881100000000, 0.0000000000000000, -0.0016623700000000 ] - [ 0.0007153000000000, -0.0003808700000000, -0.0021563200000000 ] - [ -0.0016585700000000, -0.0000005800000000, -0.0019756700000000 ] - [ 0.0007187800000000, 0.0003801100000000, -0.0017968100000000 ] - [ 0.0007153000000000, 0.0003808700000000, -0.0021563200000000 ] - [ -0.0016585700000000, 0.0000005800000000, -0.0019756700000000 ] - [ 0.0007187800000000, -0.0003801100000000, -0.0017968100000000 ] - [ 0.0007140500000000, 0.0000000000000000, 0.0020817700000000 ] - [ -0.0011169400000000, 0.0000000000000000, -0.0019750000000000 ] - [ 0.0007251600000000, 0.0000000000000000, -0.0060343900000000 ] - [ 0.0002542300000000, -0.0031759400000000, 0.0016499100000000 ] - [ -0.0008188600000000, -0.0000023500000000, -0.0019754200000000 ] - [ 0.0002536800000000, 0.0031568700000000, -0.0055918000000000 ] - [ 0.0002542300000000, 0.0031759400000000, 0.0016499100000000 ] - [ -0.0008188600000000, 0.0000023500000000, -0.0019754200000000 ] - [ 0.0002536800000000, -0.0031568700000000, -0.0055918000000000 ] - [ 0.0006283300000000, 0.0000009300000000, -0.0019773900000000 ] - [ -0.0003810700000000, -0.0002849000000000, -0.0028417800000000 ] - [ -0.0003810300000000, 0.0002822500000000, -0.0011102800000000 ] - [ 0.0000822800000000, 0.0000000000000000, -0.0019782300000000 ] - [ 0.0000002600000000, 0.0000000000000000, -0.0026572700000000 ] - [ 0.0000012900000000, 0.0000000000000000, -0.0012924100000000 ] - [ 0.0006283300000000, -0.0000009300000000, -0.0019773900000000 ] - [ -0.0003810700000000, 0.0002849000000000, -0.0028417800000000 ] - [ -0.0003810300000000, -0.0002822500000000, -0.0011102800000000 ] - [ 0.0041206000000000, 0.0000024400000000, -0.0019777100000000 ] - [ -0.0015085900000000, 0.0001570700000000, -0.0017767800000000 ] - [ -0.0015136700000000, -0.0001524200000000, -0.0021770400000000 ] - [ 0.0012633600000000, 0.0000000000000000, -0.0019782100000000 ] - [ -0.0006643000000000, 0.0000000000000000, -0.0022011200000000 ] - [ -0.0006650800000000, 0.0000000000000000, -0.0017552500000000 ] - [ 0.0041206000000000, -0.0000024400000000, -0.0019777100000000 ] - [ -0.0015085900000000, -0.0001570700000000, -0.0017767800000000 ] - [ -0.0015136700000000, 0.0001524200000000, -0.0021770400000000 ] - [ 0.0256584100000000, 0.0000000000000000, -0.0116614300000000 ] - [ -0.0093625700000000, 0.0000000000000000, 0.0020014700000000 ] - [ 0.0232825400000000, 0.0000000000000000, 0.0141789700000000 ] - [ 0.0018585800000000, -0.0012887100000000, 0.0002345200000000 ] - [ -0.0034370700000000, -0.0000021600000000, 0.0019723800000000 ] - [ 0.0018223900000000, 0.0012885100000000, 0.0037113900000000 ] - [ 0.0018585800000000, 0.0012887100000000, 0.0002345200000000 ] - [ -0.0034370700000000, 0.0000021600000000, 0.0019723800000000 ] - [ 0.0018223900000000, -0.0012885100000000, 0.0037113900000000 ] - [ 0.0000218100000000, 0.0000000000000000, 0.0018370100000000 ] - [ -0.0000385900000000, 0.0000000000000000, 0.0019763300000000 ] - [ 0.0000218800000000, 0.0000000000000000, 0.0021152100000000 ] - [ 0.0000317300000000, 0.0000125800000000, 0.0018013500000000 ] - [ -0.0000549100000000, -0.0000001700000000, 0.0019769300000000 ] - [ 0.0000319000000000, -0.0000125700000000, 0.0021512600000000 ] - [ 0.0000317300000000, -0.0000125800000000, 0.0018013500000000 ] - [ -0.0000549100000000, 0.0000001700000000, 0.0019769300000000 ] - [ 0.0000319000000000, 0.0000125700000000, 0.0021512600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1456853900000000 ] - [ -0.0040925700000000, 0.0000000000000000, -0.0100599800000000 ] - [ 0.0040925700000000, 0.0000000000000000, -0.0100599800000000 ] - [ 0.0000000000000000, -0.0040925700000000, -0.0100599800000000 ] - [ 0.0000509400000000, 0.0000509400000000, -0.0079531900000000 ] - [ -0.0000509400000000, 0.0000509400000000, -0.0079531900000000 ] - [ 0.0000000000000000, 0.0040925700000000, -0.0100599800000000 ] - [ 0.0000509400000000, -0.0000509400000000, -0.0079531900000000 ] - [ -0.0000509400000000, -0.0000509400000000, -0.0079531900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041970600000000 ] - [ 0.0000509500000000, 0.0000000000000000, -0.0042075900000000 ] - [ -0.0000509500000000, 0.0000000000000000, -0.0042075900000000 ] - [ 0.0000000000000000, 0.0000509500000000, -0.0042075900000000 ] - [ 0.0000370400000000, 0.0000370400000000, -0.0042737700000000 ] - [ -0.0000370400000000, 0.0000370400000000, -0.0042737700000000 ] - [ 0.0000000000000000, -0.0000509500000000, -0.0042075900000000 ] - [ 0.0000370400000000, -0.0000370400000000, -0.0042737700000000 ] - [ -0.0000370400000000, -0.0000370400000000, -0.0042737700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137898300000000 ] - [ 0.0024986700000000, 0.0000000000000000, 0.0057812900000000 ] - [ -0.0024986700000000, 0.0000000000000000, 0.0057812900000000 ] - [ 0.0000000000000000, 0.0024986700000000, 0.0057812900000000 ] - [ 0.0013335400000000, 0.0013335400000000, 0.0057106200000000 ] - [ -0.0013335400000000, 0.0013335400000000, 0.0057106200000000 ] - [ 0.0000000000000000, -0.0024986700000000, 0.0057812900000000 ] - [ 0.0013335400000000, -0.0013335400000000, 0.0057106200000000 ] - [ -0.0013335400000000, -0.0013335400000000, 0.0057106200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083275300000000 ] - [ -0.0008642000000000, 0.0000000000000000, 0.0064214100000000 ] - [ 0.0008642000000000, 0.0000000000000000, 0.0064214100000000 ] - [ 0.0000000000000000, -0.0008642000000000, 0.0064214100000000 ] - [ -0.0004821600000000, -0.0004821600000000, 0.0061816400000000 ] - [ 0.0004821600000000, -0.0004821600000000, 0.0061816400000000 ] - [ 0.0000000000000000, 0.0008642000000000, 0.0064214100000000 ] - [ -0.0004821600000000, 0.0004821600000000, 0.0061816400000000 ] - [ 0.0004821600000000, 0.0004821600000000, 0.0061816400000000 ] - [ -0.0082172300000000, -0.0082172300000000, 0.0082826300000000 ] - [ 0.0000000000000000, -0.0006779800000000, -0.0003342200000000 ] - [ 0.0082172300000000, -0.0082172300000000, 0.0082826300000000 ] - [ -0.0006779800000000, 0.0000000000000000, -0.0003342200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007979000000000 ] - [ 0.0006779800000000, 0.0000000000000000, -0.0003342200000000 ] - [ -0.0082172300000000, 0.0082172300000000, 0.0082826300000000 ] - [ 0.0000000000000000, 0.0006779800000000, -0.0003342200000000 ] - [ 0.0082172300000000, 0.0082172300000000, 0.0082826300000000 ] - [ 0.0004053000000000, 0.0004053000000000, 0.0024219900000000 ] - [ 0.0000000000000000, -0.0000113900000000, 0.0017092700000000 ] - [ -0.0004053000000000, 0.0004053000000000, 0.0024219900000000 ] - [ -0.0000113900000000, 0.0000000000000000, 0.0017092700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015577200000000 ] - [ 0.0000113900000000, 0.0000000000000000, 0.0017092700000000 ] - [ 0.0004053000000000, -0.0004053000000000, 0.0024219900000000 ] - [ 0.0000000000000000, 0.0000113900000000, 0.0017092700000000 ] - [ -0.0004053000000000, -0.0004053000000000, 0.0024219900000000 ] - [ -0.0017244800000000, -0.0017244800000000, -0.0003593600000000 ] - [ 0.0000000000000000, 0.0007016200000000, 0.0014623400000000 ] - [ 0.0017244800000000, -0.0017244800000000, -0.0003593600000000 ] - [ 0.0007016200000000, 0.0000000000000000, 0.0014623400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008607900000000 ] - [ -0.0007016200000000, 0.0000000000000000, 0.0014623400000000 ] - [ -0.0017244800000000, 0.0017244800000000, -0.0003593600000000 ] - [ 0.0000000000000000, -0.0007016200000000, 0.0014623400000000 ] - [ 0.0017244800000000, 0.0017244800000000, -0.0003593600000000 ] - [ 0.0000549100000000, 0.0000549100000000, -0.0007034900000000 ] - [ 0.0000000000000000, 0.0000808300000000, -0.0006790200000000 ] - [ -0.0000549100000000, 0.0000549100000000, -0.0007034900000000 ] - [ 0.0000808300000000, 0.0000000000000000, -0.0006790200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005914900000000 ] - [ -0.0000808300000000, 0.0000000000000000, -0.0006790200000000 ] - [ 0.0000549100000000, -0.0000549100000000, -0.0007034900000000 ] - [ 0.0000000000000000, -0.0000808300000000, -0.0006790200000000 ] - [ -0.0000549100000000, -0.0000549100000000, -0.0007034900000000 ] - [ 0.0000000000000000, -0.0216952200000000, 0.0327233900000000 ] - [ 0.0013022700000000, 0.0016546000000000, 0.0033149500000000 ] - [ -0.0013022700000000, 0.0016546000000000, 0.0033149500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007640700000000 ] - [ 0.0005408700000000, 0.0000000000000000, 0.0028850700000000 ] - [ -0.0005408700000000, 0.0000000000000000, 0.0028850700000000 ] - [ 0.0000000000000000, 0.0216952200000000, 0.0327233900000000 ] - [ 0.0013022700000000, -0.0016546000000000, 0.0033149500000000 ] - [ -0.0013022700000000, -0.0016546000000000, 0.0033149500000000 ] - [ 0.0000000000000000, 0.0000174200000000, 0.0010369500000000 ] - [ -0.0001293400000000, 0.0000013800000000, 0.0010385900000000 ] - [ 0.0001293400000000, 0.0000013800000000, 0.0010385900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011997500000000 ] - [ -0.0000450100000000, 0.0000000000000000, 0.0012047200000000 ] - [ 0.0000450100000000, 0.0000000000000000, 0.0012047200000000 ] - [ 0.0000000000000000, -0.0000174200000000, 0.0010369500000000 ] - [ -0.0001293400000000, -0.0000013800000000, 0.0010385900000000 ] - [ 0.0001293400000000, -0.0000013800000000, 0.0010385900000000 ] - [ -0.0019476300000000, 0.0000000000000000, -0.0036482900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028252100000000 ] - [ 0.0019476300000000, 0.0000000000000000, -0.0036482900000000 ] - [ -0.0004789600000000, -0.0003936300000000, -0.0025635400000000 ] - [ 0.0000000000000000, 0.0001579000000000, -0.0027135500000000 ] - [ 0.0004789600000000, -0.0003936300000000, -0.0025635400000000 ] - [ -0.0004789600000000, 0.0003936300000000, -0.0025635400000000 ] - [ 0.0000000000000000, -0.0001579000000000, -0.0027135500000000 ] - [ 0.0004789600000000, 0.0003936300000000, -0.0025635400000000 ] - [ 0.0009849700000000, 0.0000000000000000, -0.0032840400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018975600000000 ] - [ -0.0009849700000000, 0.0000000000000000, -0.0032840400000000 ] - [ 0.0002512500000000, 0.0011979200000000, -0.0030674800000000 ] - [ 0.0000000000000000, 0.0003285800000000, -0.0019863800000000 ] - [ -0.0002512500000000, 0.0011979200000000, -0.0030674800000000 ] - [ 0.0002512500000000, -0.0011979200000000, -0.0030674800000000 ] - [ 0.0000000000000000, -0.0003285800000000, -0.0019863800000000 ] - [ -0.0002512500000000, -0.0011979200000000, -0.0030674800000000 ] - [ 0.0000000000000000, -0.0019476300000000, -0.0036482900000000 ] - [ -0.0003936300000000, -0.0004789600000000, -0.0025635400000000 ] - [ 0.0003936300000000, -0.0004789600000000, -0.0025635400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028252100000000 ] - [ 0.0001579000000000, 0.0000000000000000, -0.0027135500000000 ] - [ -0.0001579000000000, 0.0000000000000000, -0.0027135500000000 ] - [ 0.0000000000000000, 0.0019476300000000, -0.0036482900000000 ] - [ -0.0003936300000000, 0.0004789600000000, -0.0025635400000000 ] - [ 0.0003936300000000, 0.0004789600000000, -0.0025635400000000 ] - [ 0.0000000000000000, 0.0009849700000000, -0.0032840400000000 ] - [ 0.0011979200000000, 0.0002512500000000, -0.0030674800000000 ] - [ -0.0011979200000000, 0.0002512500000000, -0.0030674800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018975600000000 ] - [ 0.0003285800000000, 0.0000000000000000, -0.0019863800000000 ] - [ -0.0003285800000000, 0.0000000000000000, -0.0019863800000000 ] - [ 0.0000000000000000, -0.0009849700000000, -0.0032840400000000 ] - [ 0.0011979200000000, -0.0002512500000000, -0.0030674800000000 ] - [ -0.0011979200000000, -0.0002512500000000, -0.0030674800000000 ] - [ -0.0216952200000000, 0.0000000000000000, 0.0327233900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007640700000000 ] - [ 0.0216952200000000, 0.0000000000000000, 0.0327233900000000 ] - [ 0.0016546000000000, 0.0013022700000000, 0.0033149500000000 ] - [ 0.0000000000000000, 0.0005408700000000, 0.0028850700000000 ] - [ -0.0016546000000000, 0.0013022700000000, 0.0033149500000000 ] - [ 0.0016546000000000, -0.0013022700000000, 0.0033149500000000 ] - [ 0.0000000000000000, -0.0005408700000000, 0.0028850700000000 ] - [ -0.0016546000000000, -0.0013022700000000, 0.0033149500000000 ] - [ 0.0000174200000000, 0.0000000000000000, 0.0010369500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011997500000000 ] - [ -0.0000174200000000, 0.0000000000000000, 0.0010369500000000 ] - [ 0.0000013800000000, -0.0001293400000000, 0.0010385900000000 ] - [ 0.0000000000000000, -0.0000450100000000, 0.0012047200000000 ] - [ -0.0000013800000000, -0.0001293400000000, 0.0010385900000000 ] - [ 0.0000013800000000, 0.0001293400000000, 0.0010385900000000 ] - [ 0.0000000000000000, 0.0000450100000000, 0.0012047200000000 ] - [ -0.0000013800000000, 0.0001293400000000, 0.0010385900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1370508500000000 ] - [ 0.0040236100000000, 0.0000000000000000, -0.0007252200000000 ] - [ -0.0040236100000000, 0.0000000000000000, -0.0007252200000000 ] - [ 0.0000000000000000, 0.0040236100000000, -0.0007252200000000 ] - [ -0.0000565400000000, -0.0000565400000000, -0.0027539400000000 ] - [ 0.0000565400000000, -0.0000565400000000, -0.0027539400000000 ] - [ 0.0000000000000000, -0.0040236100000000, -0.0007252200000000 ] - [ -0.0000565400000000, 0.0000565400000000, -0.0027539400000000 ] - [ 0.0000565400000000, 0.0000565400000000, -0.0027539400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064718500000000 ] - [ -0.0000510300000000, 0.0000000000000000, -0.0064622500000000 ] - [ 0.0000510300000000, 0.0000000000000000, -0.0064622500000000 ] - [ 0.0000000000000000, -0.0000510300000000, -0.0064622500000000 ] - [ -0.0000368700000000, -0.0000368700000000, -0.0063971000000000 ] - [ 0.0000368700000000, -0.0000368700000000, -0.0063971000000000 ] - [ 0.0000000000000000, 0.0000510300000000, -0.0064622500000000 ] - [ -0.0000368700000000, 0.0000368700000000, -0.0063971000000000 ] - [ 0.0000368700000000, 0.0000368700000000, -0.0063971000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029942900000000 ] - [ -0.0024727900000000, 0.0000000000000000, 0.0048973900000000 ] - [ 0.0024727900000000, 0.0000000000000000, 0.0048973900000000 ] - [ 0.0000000000000000, -0.0024727900000000, 0.0048973900000000 ] - [ -0.0013230900000000, -0.0013230900000000, 0.0049676500000000 ] - [ 0.0013230900000000, -0.0013230900000000, 0.0049676500000000 ] - [ 0.0000000000000000, 0.0024727900000000, 0.0048973900000000 ] - [ -0.0013230900000000, 0.0013230900000000, 0.0049676500000000 ] - [ 0.0013230900000000, 0.0013230900000000, 0.0049676500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023376000000000 ] - [ 0.0008666800000000, 0.0000000000000000, 0.0042713500000000 ] - [ -0.0008666800000000, 0.0000000000000000, 0.0042713500000000 ] - [ 0.0000000000000000, 0.0008666800000000, 0.0042713500000000 ] - [ 0.0004783700000000, 0.0004783700000000, 0.0045073200000000 ] - [ -0.0004783700000000, 0.0004783700000000, 0.0045073200000000 ] - [ 0.0000000000000000, -0.0008666800000000, 0.0042713500000000 ] - [ 0.0004783700000000, -0.0004783700000000, 0.0045073200000000 ] - [ -0.0004783700000000, -0.0004783700000000, 0.0045073200000000 ] - [ 0.0082644600000000, 0.0082644600000000, -0.0082495200000000 ] - [ 0.0000000000000000, 0.0006738600000000, 0.0003437700000000 ] - [ -0.0082644600000000, 0.0082644600000000, -0.0082495200000000 ] - [ 0.0006738600000000, 0.0000000000000000, 0.0003437700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008007700000000 ] - [ -0.0006738600000000, 0.0000000000000000, 0.0003437700000000 ] - [ 0.0082644600000000, -0.0082644600000000, -0.0082495200000000 ] - [ 0.0000000000000000, -0.0006738600000000, 0.0003437700000000 ] - [ -0.0082644600000000, -0.0082644600000000, -0.0082495200000000 ] - [ -0.0003985700000000, -0.0003985700000000, -0.0023987100000000 ] - [ 0.0000000000000000, 0.0000120600000000, -0.0016969800000000 ] - [ 0.0003985700000000, -0.0003985700000000, -0.0023987100000000 ] - [ 0.0000120600000000, 0.0000000000000000, -0.0016969800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015467900000000 ] - [ -0.0000120600000000, 0.0000000000000000, -0.0016969800000000 ] - [ -0.0003985700000000, 0.0003985700000000, -0.0023987100000000 ] - [ 0.0000000000000000, -0.0000120600000000, -0.0016969800000000 ] - [ 0.0003985700000000, 0.0003985700000000, -0.0023987100000000 ] - [ 0.0017039300000000, 0.0017039300000000, 0.0003592200000000 ] - [ 0.0000000000000000, -0.0007026300000000, -0.0014512900000000 ] - [ -0.0017039300000000, 0.0017039300000000, 0.0003592200000000 ] - [ -0.0007026300000000, 0.0000000000000000, -0.0014512900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008486200000000 ] - [ 0.0007026300000000, 0.0000000000000000, -0.0014512900000000 ] - [ 0.0017039300000000, -0.0017039300000000, 0.0003592200000000 ] - [ 0.0000000000000000, 0.0007026300000000, -0.0014512900000000 ] - [ -0.0017039300000000, -0.0017039300000000, 0.0003592200000000 ] - [ -0.0000544700000000, -0.0000544700000000, 0.0006976400000000 ] - [ 0.0000000000000000, -0.0000814400000000, 0.0006740200000000 ] - [ 0.0000544700000000, -0.0000544700000000, 0.0006976400000000 ] - [ -0.0000814400000000, 0.0000000000000000, 0.0006740200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005859300000000 ] - [ 0.0000814400000000, 0.0000000000000000, 0.0006740200000000 ] - [ -0.0000544700000000, 0.0000544700000000, 0.0006976400000000 ] - [ 0.0000000000000000, 0.0000814400000000, 0.0006740200000000 ] - [ 0.0000544700000000, 0.0000544700000000, 0.0006976400000000 ] - [ 0.0000000000000000, 0.0228072900000000, -0.0292318100000000 ] - [ -0.0012900300000000, -0.0016141200000000, 0.0006526200000000 ] - [ 0.0012900300000000, -0.0016141200000000, 0.0006526200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032053400000000 ] - [ -0.0005358400000000, 0.0000000000000000, 0.0010709500000000 ] - [ 0.0005358400000000, 0.0000000000000000, 0.0010709500000000 ] - [ 0.0000000000000000, -0.0228072900000000, -0.0292318100000000 ] - [ -0.0012900300000000, 0.0016141200000000, 0.0006526200000000 ] - [ 0.0012900300000000, 0.0016141200000000, 0.0006526200000000 ] - [ 0.0000000000000000, -0.0000168600000000, 0.0029069700000000 ] - [ 0.0001273800000000, -0.0000012100000000, 0.0029055000000000 ] - [ -0.0001273800000000, -0.0000012100000000, 0.0029055000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027482200000000 ] - [ 0.0000447500000000, 0.0000000000000000, 0.0027419700000000 ] - [ -0.0000447500000000, 0.0000000000000000, 0.0027419700000000 ] - [ 0.0000000000000000, 0.0000168600000000, 0.0029069700000000 ] - [ 0.0001273800000000, 0.0000012100000000, 0.0029055000000000 ] - [ -0.0001273800000000, 0.0000012100000000, 0.0029055000000000 ] - [ 0.0019203600000000, 0.0000000000000000, -0.0003237200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011342700000000 ] - [ -0.0019203600000000, 0.0000000000000000, -0.0003237200000000 ] - [ 0.0004740000000000, 0.0003901900000000, -0.0013919100000000 ] - [ 0.0000000000000000, -0.0001569200000000, -0.0012427000000000 ] - [ -0.0004740000000000, 0.0003901900000000, -0.0013919100000000 ] - [ 0.0004740000000000, -0.0003901900000000, -0.0013919100000000 ] - [ 0.0000000000000000, 0.0001569200000000, -0.0012427000000000 ] - [ -0.0004740000000000, -0.0003901900000000, -0.0013919100000000 ] - [ -0.0010057100000000, 0.0000000000000000, -0.0006837300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020602600000000 ] - [ 0.0010057100000000, 0.0000000000000000, -0.0006837300000000 ] - [ -0.0002501000000000, -0.0011938600000000, -0.0008958300000000 ] - [ 0.0000000000000000, -0.0003268400000000, -0.0019699700000000 ] - [ 0.0002501000000000, -0.0011938600000000, -0.0008958300000000 ] - [ -0.0002501000000000, 0.0011938600000000, -0.0008958300000000 ] - [ 0.0000000000000000, 0.0003268400000000, -0.0019699700000000 ] - [ 0.0002501000000000, 0.0011938600000000, -0.0008958300000000 ] - [ 0.0000000000000000, 0.0019203600000000, -0.0003237200000000 ] - [ 0.0003901900000000, 0.0004740000000000, -0.0013919100000000 ] - [ -0.0003901900000000, 0.0004740000000000, -0.0013919100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011342700000000 ] - [ -0.0001569200000000, 0.0000000000000000, -0.0012427000000000 ] - [ 0.0001569200000000, 0.0000000000000000, -0.0012427000000000 ] - [ 0.0000000000000000, -0.0019203600000000, -0.0003237200000000 ] - [ 0.0003901900000000, -0.0004740000000000, -0.0013919100000000 ] - [ -0.0003901900000000, -0.0004740000000000, -0.0013919100000000 ] - [ 0.0000000000000000, -0.0010057100000000, -0.0006837300000000 ] - [ -0.0011938600000000, -0.0002501000000000, -0.0008958300000000 ] - [ 0.0011938600000000, -0.0002501000000000, -0.0008958300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020602600000000 ] - [ -0.0003268400000000, 0.0000000000000000, -0.0019699700000000 ] - [ 0.0003268400000000, 0.0000000000000000, -0.0019699700000000 ] - [ 0.0000000000000000, 0.0010057100000000, -0.0006837300000000 ] - [ -0.0011938600000000, 0.0002501000000000, -0.0008958300000000 ] - [ 0.0011938600000000, 0.0002501000000000, -0.0008958300000000 ] - [ 0.0228072900000000, 0.0000000000000000, -0.0292318100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032053400000000 ] - [ -0.0228072900000000, 0.0000000000000000, -0.0292318100000000 ] - [ -0.0016141200000000, -0.0012900300000000, 0.0006526200000000 ] - [ 0.0000000000000000, -0.0005358400000000, 0.0010709500000000 ] - [ 0.0016141200000000, -0.0012900300000000, 0.0006526200000000 ] - [ -0.0016141200000000, 0.0012900300000000, 0.0006526200000000 ] - [ 0.0000000000000000, 0.0005358400000000, 0.0010709500000000 ] - [ 0.0016141200000000, 0.0012900300000000, 0.0006526200000000 ] - [ -0.0000168600000000, 0.0000000000000000, 0.0029069700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027482200000000 ] - [ 0.0000168600000000, 0.0000000000000000, 0.0029069700000000 ] - [ -0.0000012100000000, 0.0001273800000000, 0.0029055000000000 ] - [ 0.0000000000000000, 0.0000447500000000, 0.0027419700000000 ] - [ 0.0000012100000000, 0.0001273800000000, 0.0029055000000000 ] - [ -0.0000012100000000, -0.0001273800000000, 0.0029055000000000 ] - [ 0.0000000000000000, -0.0000447500000000, 0.0027419700000000 ] - [ 0.0000012100000000, -0.0001273800000000, 0.0029055000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009384600000000, 0.0168448500000000, -0.0135524500000000 ] - [ -0.0010052800000000, -0.0169428400000000, 0.0029280000000000 ] - [ 0.0050374400000000, -0.0000082400000000, -0.0053362500000000 ] - [ -0.0009384600000000, -0.0168448500000000, -0.0135524500000000 ] - [ -0.0010052800000000, 0.0169428400000000, 0.0029280000000000 ] - [ 0.0050374400000000, 0.0000082400000000, -0.0053362500000000 ] - [ -0.0006954500000000, 0.0000000000000000, -0.0060191300000000 ] - [ -0.0007094600000000, 0.0000000000000000, -0.0046667800000000 ] - [ 0.0014546000000000, 0.0000000000000000, -0.0053401100000000 ] - [ -0.0003041400000000, 0.0000548100000000, -0.0049372000000000 ] - [ -0.0003044000000000, -0.0000541900000000, -0.0057413500000000 ] - [ 0.0006193100000000, 0.0000009900000000, -0.0053396000000000 ] - [ -0.0003041400000000, -0.0000548100000000, -0.0049372000000000 ] - [ -0.0003044000000000, 0.0000541900000000, -0.0057413500000000 ] - [ 0.0006193100000000, -0.0000009900000000, -0.0053396000000000 ] - [ -0.0002717800000000, 0.0000000000000000, -0.0053517800000000 ] - [ -0.0002726500000000, 0.0000000000000000, -0.0053280700000000 ] - [ 0.0005013600000000, 0.0000000000000000, -0.0053405300000000 ] - [ -0.0003041400000000, 0.0000548100000000, 0.0049372000000000 ] - [ -0.0003044000000000, -0.0000541900000000, 0.0057413500000000 ] - [ 0.0006193100000000, 0.0000009900000000, 0.0053396000000000 ] - [ -0.0003041400000000, -0.0000548100000000, 0.0049372000000000 ] - [ -0.0003044000000000, 0.0000541900000000, 0.0057413500000000 ] - [ 0.0006193100000000, -0.0000009900000000, 0.0053396000000000 ] - [ -0.0002717800000000, 0.0000000000000000, 0.0053517800000000 ] - [ -0.0002726500000000, 0.0000000000000000, 0.0053280700000000 ] - [ 0.0005013600000000, 0.0000000000000000, 0.0053405300000000 ] - [ -0.0009384600000000, 0.0168448500000000, 0.0135524500000000 ] - [ -0.0010052800000000, -0.0169428400000000, -0.0029280000000000 ] - [ 0.0050374400000000, -0.0000082400000000, 0.0053362500000000 ] - [ -0.0009384600000000, -0.0168448500000000, 0.0135524500000000 ] - [ -0.0010052800000000, 0.0169428400000000, -0.0029280000000000 ] - [ 0.0050374400000000, 0.0000082400000000, 0.0053362500000000 ] - [ -0.0006954500000000, 0.0000000000000000, 0.0060191300000000 ] - [ -0.0007094600000000, 0.0000000000000000, 0.0046667800000000 ] - [ 0.0014546000000000, 0.0000000000000000, 0.0053401100000000 ] - [ -0.0976692100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0271178800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0268553000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0047380700000000, -0.0000502000000000, 0.0000000000000000 ] - [ 0.0020624500000000, 0.0025579900000000, 0.0000000000000000 ] - [ 0.0020697800000000, -0.0025441500000000, 0.0000000000000000 ] - [ -0.0047380700000000, 0.0000502000000000, 0.0000000000000000 ] - [ 0.0020624500000000, -0.0025579900000000, 0.0000000000000000 ] - [ 0.0020697800000000, 0.0025441500000000, 0.0000000000000000 ] - [ -0.0001259500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000657900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000650800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000124200000000, -0.0000002200000000, 0.0000000000000000 ] - [ 0.0000021700000000, 0.0000752200000000, 0.0000000000000000 ] - [ 0.0000013700000000, -0.0000762900000000, 0.0000000000000000 ] - [ 0.0000124200000000, 0.0000002200000000, 0.0000000000000000 ] - [ 0.0000021700000000, -0.0000752200000000, 0.0000000000000000 ] - [ 0.0000013700000000, 0.0000762900000000, 0.0000000000000000 ] - [ 0.0012283700000000, 0.0000000000000000, -0.0000009000000000 ] - [ -0.0006798200000000, 0.0000000000000000, -0.0006600300000000 ] - [ -0.0006865900000000, 0.0000000000000000, 0.0006638600000000 ] - [ 0.0013824500000000, -0.0000017500000000, -0.0000004000000000 ] - [ -0.0005648300000000, -0.0002842100000000, -0.0004305500000000 ] - [ -0.0005654400000000, 0.0002825400000000, 0.0004291300000000 ] - [ 0.0013824500000000, 0.0000017500000000, -0.0000004000000000 ] - [ -0.0005648300000000, 0.0002842100000000, -0.0004305500000000 ] - [ -0.0005654400000000, -0.0002825400000000, 0.0004291300000000 ] - [ 0.0012283700000000, 0.0000000000000000, 0.0000009000000000 ] - [ -0.0006798200000000, 0.0000000000000000, 0.0006600300000000 ] - [ -0.0006865900000000, 0.0000000000000000, -0.0006638600000000 ] - [ 0.0013824500000000, -0.0000017500000000, 0.0000004000000000 ] - [ -0.0005648300000000, -0.0002842100000000, 0.0004305500000000 ] - [ -0.0005654400000000, 0.0002825400000000, -0.0004291300000000 ] - [ 0.0013824500000000, 0.0000017500000000, 0.0000004000000000 ] - [ -0.0005648300000000, 0.0002842100000000, 0.0004305500000000 ] - [ -0.0005654400000000, -0.0002825400000000, -0.0004291300000000 ] - [ 0.0054627800000000, 0.0000000000000000, 0.0052604400000000 ] - [ 0.0062059800000000, 0.0000000000000000, -0.0008178000000000 ] - [ -0.0067376800000000, 0.0000000000000000, 0.0019589900000000 ] - [ 0.0008819900000000, 0.0019139400000000, 0.0000918500000000 ] - [ 0.0009044400000000, -0.0019165600000000, 0.0038700100000000 ] - [ -0.0017690400000000, -0.0000028200000000, 0.0019783400000000 ] - [ 0.0008819900000000, -0.0019139400000000, 0.0000918500000000 ] - [ 0.0009044400000000, 0.0019165600000000, 0.0038700100000000 ] - [ -0.0017690400000000, 0.0000028200000000, 0.0019783400000000 ] - [ 0.0000745500000000, 0.0000000000000000, 0.0018829000000000 ] - [ 0.0000749800000000, 0.0000000000000000, 0.0020708100000000 ] - [ -0.0001605300000000, 0.0000000000000000, 0.0019765300000000 ] - [ 0.0000229100000000, 0.0000979500000000, 0.0019599900000000 ] - [ 0.0000234400000000, -0.0000970600000000, 0.0019929200000000 ] - [ -0.0000457400000000, 0.0000006400000000, 0.0019760500000000 ] - [ 0.0000229100000000, -0.0000979500000000, 0.0019599900000000 ] - [ 0.0000234400000000, 0.0000970600000000, 0.0019929200000000 ] - [ -0.0000457400000000, -0.0000006400000000, 0.0019760500000000 ] - [ 0.0002215200000000, -0.0000003000000000, -0.0019769700000000 ] - [ -0.0001119000000000, 0.0000489900000000, -0.0020087600000000 ] - [ -0.0001121400000000, -0.0000496900000000, -0.0019434200000000 ] - [ 0.0002215200000000, 0.0000003000000000, -0.0019769700000000 ] - [ -0.0001119000000000, -0.0000489900000000, -0.0020087600000000 ] - [ -0.0001121400000000, 0.0000496900000000, -0.0019434200000000 ] - [ 0.0000734800000000, 0.0000000000000000, -0.0019772300000000 ] - [ -0.0000246200000000, 0.0000000000000000, -0.0019224800000000 ] - [ -0.0000248500000000, 0.0000000000000000, -0.0020308400000000 ] - [ 0.0128515600000000, -0.0000126200000000, -0.0019885500000000 ] - [ -0.0036906900000000, 0.0029916700000000, -0.0003551700000000 ] - [ -0.0036933500000000, -0.0029802500000000, -0.0035772900000000 ] - [ 0.0128515600000000, 0.0000126200000000, -0.0019885500000000 ] - [ -0.0036906900000000, -0.0029916700000000, -0.0003551700000000 ] - [ -0.0036933500000000, 0.0029802500000000, -0.0035772900000000 ] - [ 0.0015421000000000, 0.0000000000000000, -0.0019896900000000 ] - [ -0.0007958700000000, 0.0000000000000000, -0.0009588600000000 ] - [ -0.0008027500000000, 0.0000000000000000, -0.0029922500000000 ] - [ 0.0000745500000000, 0.0000000000000000, -0.0018829000000000 ] - [ 0.0000749800000000, 0.0000000000000000, -0.0020708100000000 ] - [ -0.0001605300000000, 0.0000000000000000, -0.0019765300000000 ] - [ 0.0000229100000000, 0.0000979500000000, -0.0019599900000000 ] - [ 0.0000234400000000, -0.0000970600000000, -0.0019929200000000 ] - [ -0.0000457400000000, 0.0000006400000000, -0.0019760500000000 ] - [ 0.0000229100000000, -0.0000979500000000, -0.0019599900000000 ] - [ 0.0000234400000000, 0.0000970600000000, -0.0019929200000000 ] - [ -0.0000457400000000, -0.0000006400000000, -0.0019760500000000 ] - [ 0.0054627800000000, 0.0000000000000000, -0.0052604400000000 ] - [ 0.0062059800000000, 0.0000000000000000, 0.0008178000000000 ] - [ -0.0067376800000000, 0.0000000000000000, -0.0019589900000000 ] - [ 0.0008819900000000, 0.0019139400000000, -0.0000918500000000 ] - [ 0.0009044400000000, -0.0019165600000000, -0.0038700100000000 ] - [ -0.0017690400000000, -0.0000028200000000, -0.0019783400000000 ] - [ 0.0008819900000000, -0.0019139400000000, -0.0000918500000000 ] - [ 0.0009044400000000, 0.0019165600000000, -0.0038700100000000 ] - [ -0.0017690400000000, 0.0000028200000000, -0.0019783400000000 ] - [ 0.0128515600000000, -0.0000126200000000, 0.0019885500000000 ] - [ -0.0036906900000000, 0.0029916700000000, 0.0003551700000000 ] - [ -0.0036933500000000, -0.0029802500000000, 0.0035772900000000 ] - [ 0.0128515600000000, 0.0000126200000000, 0.0019885500000000 ] - [ -0.0036906900000000, -0.0029916700000000, 0.0003551700000000 ] - [ -0.0036933500000000, 0.0029802500000000, 0.0035772900000000 ] - [ 0.0015421000000000, 0.0000000000000000, 0.0019896900000000 ] - [ -0.0007958700000000, 0.0000000000000000, 0.0009588600000000 ] - [ -0.0008027500000000, 0.0000000000000000, 0.0029922500000000 ] - [ 0.0002215200000000, -0.0000003000000000, 0.0019769700000000 ] - [ -0.0001119000000000, 0.0000489900000000, 0.0020087600000000 ] - [ -0.0001121400000000, -0.0000496900000000, 0.0019434200000000 ] - [ 0.0002215200000000, 0.0000003000000000, 0.0019769700000000 ] - [ -0.0001119000000000, -0.0000489900000000, 0.0020087600000000 ] - [ -0.0001121400000000, 0.0000496900000000, 0.0019434200000000 ] - [ 0.0000734800000000, 0.0000000000000000, 0.0019772300000000 ] - [ -0.0000246200000000, 0.0000000000000000, 0.0019224800000000 ] - [ -0.0000248500000000, 0.0000000000000000, 0.0020308400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0151501000000000, -0.0151501000000000, 0.0029548400000000 ] - [ 0.0151501000000000, -0.0151501000000000, 0.0029548400000000 ] - [ 0.0000000000000000, 0.0000911900000000, -0.0056778200000000 ] - [ -0.0151501000000000, 0.0151501000000000, 0.0029548400000000 ] - [ 0.0151501000000000, 0.0151501000000000, 0.0029548400000000 ] - [ 0.0000000000000000, -0.0000911900000000, -0.0056778200000000 ] - [ 0.0000911900000000, 0.0000000000000000, -0.0056778200000000 ] - [ -0.0000911900000000, 0.0000000000000000, -0.0056778200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061390600000000 ] - [ 0.0005764800000000, 0.0005764800000000, -0.0029300000000000 ] - [ -0.0005764800000000, 0.0005764800000000, -0.0029300000000000 ] - [ 0.0000000000000000, 0.0004646900000000, -0.0036349800000000 ] - [ 0.0005764800000000, -0.0005764800000000, -0.0029300000000000 ] - [ -0.0005764800000000, -0.0005764800000000, -0.0029300000000000 ] - [ 0.0000000000000000, -0.0004646900000000, -0.0036349800000000 ] - [ 0.0004646900000000, 0.0000000000000000, -0.0036349800000000 ] - [ -0.0004646900000000, 0.0000000000000000, -0.0036349800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037873800000000 ] - [ -0.0005815600000000, -0.0005815600000000, 0.0077506600000000 ] - [ 0.0005815600000000, -0.0005815600000000, 0.0077506600000000 ] - [ 0.0000000000000000, -0.0004638500000000, 0.0070415600000000 ] - [ -0.0005815600000000, 0.0005815600000000, 0.0077506600000000 ] - [ 0.0005815600000000, 0.0005815600000000, 0.0077506600000000 ] - [ 0.0000000000000000, 0.0004638500000000, 0.0070415600000000 ] - [ -0.0004638500000000, 0.0000000000000000, 0.0070415600000000 ] - [ 0.0004638500000000, 0.0000000000000000, 0.0070415600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068915200000000 ] - [ 0.0150703100000000, 0.0150703100000000, 0.0135769000000000 ] - [ -0.0150703100000000, 0.0150703100000000, 0.0135769000000000 ] - [ 0.0000000000000000, -0.0000948400000000, 0.0050003100000000 ] - [ 0.0150703100000000, -0.0150703100000000, 0.0135769000000000 ] - [ -0.0150703100000000, -0.0150703100000000, 0.0135769000000000 ] - [ 0.0000000000000000, 0.0000948400000000, 0.0050003100000000 ] - [ -0.0000948400000000, 0.0000000000000000, 0.0050003100000000 ] - [ 0.0000948400000000, 0.0000000000000000, 0.0050003100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045413300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0853705100000000 ] - [ -0.0000132300000000, 0.0000000000000000, -0.0204843100000000 ] - [ 0.0000132300000000, 0.0000000000000000, -0.0204843100000000 ] - [ 0.0000000000000000, -0.0000132300000000, -0.0204843100000000 ] - [ -0.0000012000000000, -0.0000012000000000, -0.0073240100000000 ] - [ 0.0000012000000000, -0.0000012000000000, -0.0073240100000000 ] - [ 0.0000000000000000, 0.0000132300000000, -0.0204843100000000 ] - [ -0.0000012000000000, 0.0000012000000000, -0.0073240100000000 ] - [ 0.0000012000000000, 0.0000012000000000, -0.0073240100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040819900000000 ] - [ 0.0000011200000000, 0.0000000000000000, 0.0037377600000000 ] - [ -0.0000011200000000, 0.0000000000000000, 0.0037377600000000 ] - [ 0.0000000000000000, 0.0000011200000000, 0.0037377600000000 ] - [ 0.0000008100000000, 0.0000008100000000, 0.0035073700000000 ] - [ -0.0000008100000000, 0.0000008100000000, 0.0035073700000000 ] - [ 0.0000000000000000, -0.0000011200000000, 0.0037377600000000 ] - [ 0.0000008100000000, -0.0000008100000000, 0.0035073700000000 ] - [ -0.0000008100000000, -0.0000008100000000, 0.0035073700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024135400000000 ] - [ -0.0011570400000000, 0.0000000000000000, -0.0015185600000000 ] - [ 0.0011570400000000, 0.0000000000000000, -0.0015185600000000 ] - [ 0.0000000000000000, -0.0011570400000000, -0.0015185600000000 ] - [ -0.0006872700000000, -0.0006872700000000, -0.0007203400000000 ] - [ 0.0006872700000000, -0.0006872700000000, -0.0007203400000000 ] - [ 0.0000000000000000, 0.0011570400000000, -0.0015185600000000 ] - [ -0.0006872700000000, 0.0006872700000000, -0.0007203400000000 ] - [ 0.0006872700000000, 0.0006872700000000, -0.0007203400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023908800000000 ] - [ 0.0011583400000000, 0.0000000000000000, -0.0015234300000000 ] - [ -0.0011583400000000, 0.0000000000000000, -0.0015234300000000 ] - [ 0.0000000000000000, 0.0011583400000000, -0.0015234300000000 ] - [ 0.0006866400000000, 0.0006866400000000, -0.0007207800000000 ] - [ -0.0006866400000000, 0.0006866400000000, -0.0007207800000000 ] - [ 0.0000000000000000, -0.0011583400000000, -0.0015234300000000 ] - [ 0.0006866400000000, -0.0006866400000000, -0.0007207800000000 ] - [ -0.0006866400000000, -0.0006866400000000, -0.0007207800000000 ] - [ 0.0042780300000000, 0.0000000000000000, 0.0084833800000000 ] - [ -0.0042780300000000, 0.0000000000000000, 0.0084833800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056301300000000 ] - [ 0.0011265700000000, -0.0046699400000000, 0.0061946900000000 ] - [ -0.0011265700000000, -0.0046699400000000, 0.0061946900000000 ] - [ 0.0000000000000000, -0.0010644800000000, 0.0036919300000000 ] - [ 0.0011265700000000, 0.0046699400000000, 0.0061946900000000 ] - [ -0.0011265700000000, 0.0046699400000000, 0.0061946900000000 ] - [ 0.0000000000000000, 0.0010644800000000, 0.0036919300000000 ] - [ -0.0001171100000000, 0.0000000000000000, 0.0002308900000000 ] - [ 0.0001171100000000, 0.0000000000000000, 0.0002308900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004447900000000 ] - [ -0.0000222300000000, 0.0002300400000000, 0.0003570500000000 ] - [ 0.0000222300000000, 0.0002300400000000, 0.0003570500000000 ] - [ 0.0000000000000000, 0.0001128300000000, 0.0004774800000000 ] - [ -0.0000222300000000, -0.0002300400000000, 0.0003570500000000 ] - [ 0.0000222300000000, -0.0002300400000000, 0.0003570500000000 ] - [ 0.0000000000000000, -0.0001128300000000, 0.0004774800000000 ] - [ 0.0000000000000000, 0.0001190600000000, -0.0037227900000000 ] - [ -0.0002320000000000, 0.0000221100000000, -0.0035953500000000 ] - [ 0.0002320000000000, 0.0000221100000000, -0.0035953500000000 ] - [ 0.0000000000000000, -0.0001190600000000, -0.0037227900000000 ] - [ -0.0002320000000000, -0.0000221100000000, -0.0035953500000000 ] - [ 0.0002320000000000, -0.0000221100000000, -0.0035953500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035056500000000 ] - [ -0.0001128200000000, 0.0000000000000000, -0.0034736700000000 ] - [ 0.0001128200000000, 0.0000000000000000, -0.0034736700000000 ] - [ 0.0000000000000000, -0.0046149100000000, 0.0041527900000000 ] - [ 0.0046700400000000, -0.0011266900000000, 0.0022461900000000 ] - [ -0.0046700400000000, -0.0011266900000000, 0.0022461900000000 ] - [ 0.0000000000000000, 0.0046149100000000, 0.0041527900000000 ] - [ 0.0046700400000000, 0.0011266900000000, 0.0022461900000000 ] - [ -0.0046700400000000, 0.0011266900000000, 0.0022461900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016892400000000 ] - [ 0.0010645500000000, 0.0000000000000000, -0.0002629400000000 ] - [ -0.0010645500000000, 0.0000000000000000, -0.0002629400000000 ] - [ 0.0001190600000000, 0.0000000000000000, -0.0037227900000000 ] - [ -0.0001190600000000, 0.0000000000000000, -0.0037227900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035056500000000 ] - [ 0.0000221100000000, -0.0002320000000000, -0.0035953500000000 ] - [ -0.0000221100000000, -0.0002320000000000, -0.0035953500000000 ] - [ 0.0000000000000000, -0.0001128200000000, -0.0034736700000000 ] - [ 0.0000221100000000, 0.0002320000000000, -0.0035953500000000 ] - [ -0.0000221100000000, 0.0002320000000000, -0.0035953500000000 ] - [ 0.0000000000000000, 0.0001128200000000, -0.0034736700000000 ] - [ -0.0046149100000000, 0.0000000000000000, 0.0041527900000000 ] - [ 0.0046149100000000, 0.0000000000000000, 0.0041527900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016892400000000 ] - [ -0.0011266900000000, 0.0046700400000000, 0.0022461900000000 ] - [ 0.0011266900000000, 0.0046700400000000, 0.0022461900000000 ] - [ 0.0000000000000000, 0.0010645500000000, -0.0002629400000000 ] - [ -0.0011266900000000, -0.0046700400000000, 0.0022461900000000 ] - [ 0.0011266900000000, -0.0046700400000000, 0.0022461900000000 ] - [ 0.0000000000000000, -0.0010645500000000, -0.0002629400000000 ] - [ 0.0000000000000000, 0.0042780300000000, 0.0084833800000000 ] - [ -0.0046699400000000, 0.0011265700000000, 0.0061946900000000 ] - [ 0.0046699400000000, 0.0011265700000000, 0.0061946900000000 ] - [ 0.0000000000000000, -0.0042780300000000, 0.0084833800000000 ] - [ -0.0046699400000000, -0.0011265700000000, 0.0061946900000000 ] - [ 0.0046699400000000, -0.0011265700000000, 0.0061946900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056301300000000 ] - [ -0.0010644800000000, 0.0000000000000000, 0.0036919300000000 ] - [ 0.0010644800000000, 0.0000000000000000, 0.0036919300000000 ] - [ 0.0000000000000000, -0.0001171100000000, 0.0002308900000000 ] - [ 0.0002300400000000, -0.0000222300000000, 0.0003570500000000 ] - [ -0.0002300400000000, -0.0000222300000000, 0.0003570500000000 ] - [ 0.0000000000000000, 0.0001171100000000, 0.0002308900000000 ] - [ 0.0002300400000000, 0.0000222300000000, 0.0003570500000000 ] - [ -0.0002300400000000, 0.0000222300000000, 0.0003570500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004447900000000 ] - [ 0.0001128300000000, 0.0000000000000000, 0.0004774800000000 ] - [ -0.0001128300000000, 0.0000000000000000, 0.0004774800000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008906500000000, -0.0010154300000000, -0.0070750800000000 ] - [ 0.0009505300000000, 0.0009692100000000, -0.0036474300000000 ] - [ -0.0022950000000000, 0.0000037900000000, -0.0053373800000000 ] - [ 0.0008906500000000, 0.0010154300000000, -0.0070750800000000 ] - [ 0.0009505300000000, -0.0009692100000000, -0.0036474300000000 ] - [ -0.0022950000000000, -0.0000037900000000, -0.0053373800000000 ] - [ 0.0004025800000000, 0.0000000000000000, -0.0046429200000000 ] - [ 0.0004098100000000, 0.0000000000000000, -0.0060460500000000 ] - [ -0.0008033000000000, 0.0000000000000000, -0.0053394000000000 ] - [ 0.0001608900000000, -0.0000069800000000, -0.0052842300000000 ] - [ 0.0001626000000000, 0.0000062600000000, -0.0053930800000000 ] - [ -0.0002957200000000, -0.0000002700000000, -0.0053391500000000 ] - [ 0.0001608900000000, 0.0000069800000000, -0.0052842300000000 ] - [ 0.0001626000000000, -0.0000062600000000, -0.0053930800000000 ] - [ -0.0002957200000000, 0.0000002700000000, -0.0053391500000000 ] - [ 0.0001373600000000, 0.0000000000000000, -0.0052578600000000 ] - [ 0.0001400000000000, 0.0000000000000000, -0.0054201500000000 ] - [ -0.0002658600000000, 0.0000000000000000, -0.0053392600000000 ] - [ 0.0008906500000000, -0.0010154300000000, 0.0070750800000000 ] - [ 0.0009505300000000, 0.0009692100000000, 0.0036474300000000 ] - [ -0.0022950000000000, 0.0000037900000000, 0.0053373800000000 ] - [ 0.0008906500000000, 0.0010154300000000, 0.0070750800000000 ] - [ 0.0009505300000000, -0.0009692100000000, 0.0036474300000000 ] - [ -0.0022950000000000, -0.0000037900000000, 0.0053373800000000 ] - [ 0.0004025800000000, 0.0000000000000000, 0.0046429200000000 ] - [ 0.0004098100000000, 0.0000000000000000, 0.0060460500000000 ] - [ -0.0008033000000000, 0.0000000000000000, 0.0053394000000000 ] - [ 0.0001608900000000, -0.0000069800000000, 0.0052842300000000 ] - [ 0.0001626000000000, 0.0000062600000000, 0.0053930800000000 ] - [ -0.0002957200000000, -0.0000002700000000, 0.0053391500000000 ] - [ 0.0001608900000000, 0.0000069800000000, 0.0052842300000000 ] - [ 0.0001626000000000, -0.0000062600000000, 0.0053930800000000 ] - [ -0.0002957200000000, 0.0000002700000000, 0.0053391500000000 ] - [ 0.0001373600000000, 0.0000000000000000, 0.0052578600000000 ] - [ 0.0001400000000000, 0.0000000000000000, 0.0054201500000000 ] - [ -0.0002658600000000, 0.0000000000000000, 0.0053392600000000 ] - [ 0.0012273300000000, 0.0000000000000000, -0.0000084200000000 ] - [ -0.0006802100000000, 0.0000000000000000, 0.0011589600000000 ] - [ -0.0006843400000000, 0.0000000000000000, -0.0011564600000000 ] - [ 0.0013821700000000, 0.0000045600000000, -0.0000012700000000 ] - [ -0.0005661300000000, -0.0002831000000000, 0.0006882100000000 ] - [ -0.0005656800000000, 0.0002838500000000, -0.0006858000000000 ] - [ 0.0013821700000000, -0.0000045600000000, -0.0000012700000000 ] - [ -0.0005661300000000, 0.0002831000000000, 0.0006882100000000 ] - [ -0.0005656800000000, -0.0002838500000000, -0.0006858000000000 ] - [ 0.0012273300000000, 0.0000000000000000, 0.0000084200000000 ] - [ -0.0006802100000000, 0.0000000000000000, -0.0011589600000000 ] - [ -0.0006843400000000, 0.0000000000000000, 0.0011564600000000 ] - [ 0.0013821700000000, 0.0000045600000000, 0.0000012700000000 ] - [ -0.0005661300000000, -0.0002831000000000, -0.0006882100000000 ] - [ -0.0005656800000000, 0.0002838500000000, 0.0006858000000000 ] - [ 0.0013821700000000, -0.0000045600000000, 0.0000012700000000 ] - [ -0.0005661300000000, 0.0002831000000000, -0.0006882100000000 ] - [ -0.0005656800000000, -0.0002838500000000, 0.0006858000000000 ] - [ -0.0200487800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029095600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028407800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002494200000000, -0.0000100200000000, 0.0000000000000000 ] - [ 0.0004494100000000, 0.0002749700000000, 0.0000000000000000 ] - [ 0.0004504000000000, -0.0002767600000000, 0.0000000000000000 ] - [ -0.0002494200000000, 0.0000100200000000, 0.0000000000000000 ] - [ 0.0004494100000000, -0.0002749700000000, 0.0000000000000000 ] - [ 0.0004504000000000, 0.0002767600000000, 0.0000000000000000 ] - [ -0.0001205600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000387900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000389100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000649500000000, -0.0000002700000000, 0.0000000000000000 ] - [ 0.0000368400000000, 0.0000015800000000, 0.0000000000000000 ] - [ 0.0000371600000000, -0.0000017500000000, 0.0000000000000000 ] - [ -0.0000649500000000, 0.0000002700000000, 0.0000000000000000 ] - [ 0.0000368400000000, -0.0000015800000000, 0.0000000000000000 ] - [ 0.0000371600000000, 0.0000017500000000, 0.0000000000000000 ] - [ 0.0005907300000000, 0.0000000000000000, 0.0038260600000000 ] - [ 0.0005873200000000, 0.0000000000000000, 0.0001207000000000 ] - [ 0.0007255300000000, 0.0000000000000000, 0.0019749500000000 ] - [ -0.0004380200000000, -0.0023281900000000, 0.0034505000000000 ] - [ -0.0004410800000000, 0.0023459100000000, 0.0004945500000000 ] - [ 0.0003949700000000, 0.0000025500000000, 0.0019751600000000 ] - [ -0.0004380200000000, 0.0023281900000000, 0.0034505000000000 ] - [ -0.0004410800000000, -0.0023459100000000, 0.0004945500000000 ] - [ 0.0003949700000000, -0.0000025500000000, 0.0019751600000000 ] - [ -0.0002143900000000, 0.0000000000000000, 0.0018988400000000 ] - [ -0.0002166900000000, 0.0000000000000000, 0.0020523900000000 ] - [ 0.0005164300000000, 0.0000000000000000, 0.0019759100000000 ] - [ -0.0001802800000000, 0.0000401000000000, 0.0019273900000000 ] - [ -0.0001810900000000, -0.0000400600000000, 0.0020249800000000 ] - [ 0.0003714200000000, -0.0000000500000000, 0.0019764100000000 ] - [ -0.0001802800000000, -0.0000401000000000, 0.0019273900000000 ] - [ -0.0001810900000000, 0.0000400600000000, 0.0020249800000000 ] - [ 0.0003714200000000, 0.0000000500000000, 0.0019764100000000 ] - [ -0.0020832800000000, 0.0000095200000000, -0.0019870300000000 ] - [ 0.0026020000000000, 0.0002065700000000, -0.0010159200000000 ] - [ 0.0025992900000000, -0.0002032700000000, -0.0029328900000000 ] - [ -0.0020832800000000, -0.0000095200000000, -0.0019870300000000 ] - [ 0.0026020000000000, -0.0002065700000000, -0.0010159200000000 ] - [ 0.0025992900000000, 0.0002032700000000, -0.0029328900000000 ] - [ -0.0013925800000000, 0.0000000000000000, -0.0019762200000000 ] - [ 0.0006386700000000, 0.0000000000000000, -0.0021709000000000 ] - [ 0.0006403700000000, 0.0000000000000000, -0.0017815900000000 ] - [ -0.0000902700000000, 0.0000007500000000, -0.0019743100000000 ] - [ 0.0000069600000000, -0.0000830400000000, -0.0023085100000000 ] - [ 0.0000076000000000, 0.0000832500000000, -0.0016443500000000 ] - [ -0.0000902700000000, -0.0000007500000000, -0.0019743100000000 ] - [ 0.0000069600000000, 0.0000830400000000, -0.0023085100000000 ] - [ 0.0000076000000000, -0.0000832500000000, -0.0016443500000000 ] - [ -0.0001146400000000, 0.0000000000000000, -0.0019739600000000 ] - [ 0.0000408600000000, 0.0000000000000000, -0.0022556100000000 ] - [ 0.0000412100000000, 0.0000000000000000, -0.0016963400000000 ] - [ 0.0005907300000000, 0.0000000000000000, -0.0038260600000000 ] - [ 0.0005873200000000, 0.0000000000000000, -0.0001207000000000 ] - [ 0.0007255300000000, 0.0000000000000000, -0.0019749500000000 ] - [ -0.0004380200000000, -0.0023281900000000, -0.0034505000000000 ] - [ -0.0004410800000000, 0.0023459100000000, -0.0004945500000000 ] - [ 0.0003949700000000, 0.0000025500000000, -0.0019751600000000 ] - [ -0.0004380200000000, 0.0023281900000000, -0.0034505000000000 ] - [ -0.0004410800000000, -0.0023459100000000, -0.0004945500000000 ] - [ 0.0003949700000000, -0.0000025500000000, -0.0019751600000000 ] - [ -0.0002143900000000, 0.0000000000000000, -0.0018988400000000 ] - [ -0.0002166900000000, 0.0000000000000000, -0.0020523900000000 ] - [ 0.0005164300000000, 0.0000000000000000, -0.0019759100000000 ] - [ -0.0001802800000000, 0.0000401000000000, -0.0019273900000000 ] - [ -0.0001810900000000, -0.0000400600000000, -0.0020249800000000 ] - [ 0.0003714200000000, -0.0000000500000000, -0.0019764100000000 ] - [ -0.0001802800000000, -0.0000401000000000, -0.0019273900000000 ] - [ -0.0001810900000000, 0.0000400600000000, -0.0020249800000000 ] - [ 0.0003714200000000, 0.0000000500000000, -0.0019764100000000 ] - [ -0.0020832800000000, 0.0000095200000000, 0.0019870300000000 ] - [ 0.0026020000000000, 0.0002065700000000, 0.0010159200000000 ] - [ 0.0025992900000000, -0.0002032700000000, 0.0029328900000000 ] - [ -0.0020832800000000, -0.0000095200000000, 0.0019870300000000 ] - [ 0.0026020000000000, -0.0002065700000000, 0.0010159200000000 ] - [ 0.0025992900000000, 0.0002032700000000, 0.0029328900000000 ] - [ -0.0013925800000000, 0.0000000000000000, 0.0019762200000000 ] - [ 0.0006386700000000, 0.0000000000000000, 0.0021709000000000 ] - [ 0.0006403700000000, 0.0000000000000000, 0.0017815900000000 ] - [ -0.0000902700000000, 0.0000007500000000, 0.0019743100000000 ] - [ 0.0000069600000000, -0.0000830400000000, 0.0023085100000000 ] - [ 0.0000076000000000, 0.0000832500000000, 0.0016443500000000 ] - [ -0.0000902700000000, -0.0000007500000000, 0.0019743100000000 ] - [ 0.0000069600000000, 0.0000830400000000, 0.0023085100000000 ] - [ 0.0000076000000000, -0.0000832500000000, 0.0016443500000000 ] - [ -0.0001146400000000, 0.0000000000000000, 0.0019739600000000 ] - [ 0.0000408600000000, 0.0000000000000000, 0.0022556100000000 ] - [ 0.0000412100000000, 0.0000000000000000, 0.0016963400000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014316700000000, -0.0014316700000000, -0.0057134700000000 ] - [ 0.0014316700000000, -0.0014316700000000, -0.0057134700000000 ] - [ 0.0000000000000000, -0.0003342200000000, -0.0038847400000000 ] - [ -0.0014316700000000, 0.0014316700000000, -0.0057134700000000 ] - [ 0.0014316700000000, 0.0014316700000000, -0.0057134700000000 ] - [ 0.0000000000000000, 0.0003342200000000, -0.0038847400000000 ] - [ -0.0003342200000000, 0.0000000000000000, -0.0038847400000000 ] - [ 0.0003342200000000, 0.0000000000000000, -0.0038847400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044861500000000 ] - [ 0.0000648700000000, 0.0000648700000000, -0.0060394500000000 ] - [ -0.0000648700000000, 0.0000648700000000, -0.0060394500000000 ] - [ 0.0000000000000000, 0.0001751100000000, -0.0060166100000000 ] - [ 0.0000648700000000, -0.0000648700000000, -0.0060394500000000 ] - [ -0.0000648700000000, -0.0000648700000000, -0.0060394500000000 ] - [ 0.0000000000000000, -0.0001751100000000, -0.0060166100000000 ] - [ 0.0001751100000000, 0.0000000000000000, -0.0060166100000000 ] - [ -0.0001751100000000, 0.0000000000000000, -0.0060166100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059289600000000 ] - [ 0.0013946600000000, 0.0013946600000000, 0.0049934500000000 ] - [ -0.0013946600000000, 0.0013946600000000, 0.0049934500000000 ] - [ 0.0000000000000000, 0.0003282900000000, 0.0067997500000000 ] - [ 0.0013946600000000, -0.0013946600000000, 0.0049934500000000 ] - [ -0.0013946600000000, -0.0013946600000000, 0.0049934500000000 ] - [ 0.0000000000000000, -0.0003282900000000, 0.0067997500000000 ] - [ 0.0003282900000000, 0.0000000000000000, 0.0067997500000000 ] - [ -0.0003282900000000, 0.0000000000000000, 0.0067997500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061928000000000 ] - [ -0.0000624400000000, -0.0000624400000000, 0.0046402400000000 ] - [ 0.0000624400000000, -0.0000624400000000, 0.0046402400000000 ] - [ 0.0000000000000000, -0.0001718100000000, 0.0046630100000000 ] - [ -0.0000624400000000, 0.0000624400000000, 0.0046402400000000 ] - [ 0.0000624400000000, 0.0000624400000000, 0.0046402400000000 ] - [ 0.0000000000000000, 0.0001718100000000, 0.0046630100000000 ] - [ -0.0001718100000000, 0.0000000000000000, 0.0046630100000000 ] - [ 0.0001718100000000, 0.0000000000000000, 0.0046630100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0047503500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024070300000000 ] - [ 0.0006588100000000, 0.0000000000000000, -0.0015217000000000 ] - [ -0.0006588100000000, 0.0000000000000000, -0.0015217000000000 ] - [ 0.0000000000000000, 0.0006588100000000, -0.0015217000000000 ] - [ 0.0004296500000000, 0.0004296500000000, -0.0007207900000000 ] - [ -0.0004296500000000, 0.0004296500000000, -0.0007207900000000 ] - [ 0.0000000000000000, -0.0006588100000000, -0.0015217000000000 ] - [ 0.0004296500000000, -0.0004296500000000, -0.0007207900000000 ] - [ -0.0004296500000000, -0.0004296500000000, -0.0007207900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023953700000000 ] - [ -0.0006646400000000, 0.0000000000000000, -0.0015211000000000 ] - [ 0.0006646400000000, 0.0000000000000000, -0.0015211000000000 ] - [ 0.0000000000000000, -0.0006646400000000, -0.0015211000000000 ] - [ -0.0004299800000000, -0.0004299800000000, -0.0007211400000000 ] - [ 0.0004299800000000, -0.0004299800000000, -0.0007211400000000 ] - [ 0.0000000000000000, 0.0006646400000000, -0.0015211000000000 ] - [ -0.0004299800000000, 0.0004299800000000, -0.0007211400000000 ] - [ 0.0004299800000000, 0.0004299800000000, -0.0007211400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0200097300000000 ] - [ -0.0000066100000000, 0.0000000000000000, -0.0007727000000000 ] - [ 0.0000066100000000, 0.0000000000000000, -0.0007727000000000 ] - [ 0.0000000000000000, -0.0000066100000000, -0.0007727000000000 ] - [ 0.0000003200000000, 0.0000003200000000, -0.0009575700000000 ] - [ -0.0000003200000000, 0.0000003200000000, -0.0009575700000000 ] - [ 0.0000000000000000, 0.0000066100000000, -0.0007727000000000 ] - [ 0.0000003200000000, -0.0000003200000000, -0.0009575700000000 ] - [ -0.0000003200000000, -0.0000003200000000, -0.0009575700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004977600000000 ] - [ 0.0000001300000000, 0.0000000000000000, 0.0004225100000000 ] - [ -0.0000001300000000, 0.0000000000000000, 0.0004225100000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0004225100000000 ] - [ 0.0000002300000000, 0.0000002300000000, 0.0004157000000000 ] - [ -0.0000002300000000, 0.0000002300000000, 0.0004157000000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0004225100000000 ] - [ 0.0000002300000000, -0.0000002300000000, 0.0004157000000000 ] - [ -0.0000002300000000, -0.0000002300000000, 0.0004157000000000 ] - [ 0.0017514500000000, 0.0000000000000000, 0.0040019300000000 ] - [ -0.0017514500000000, 0.0000000000000000, 0.0040019300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013529800000000 ] - [ -0.0001225500000000, -0.0020472800000000, 0.0030021200000000 ] - [ 0.0001225500000000, -0.0020472800000000, 0.0030021200000000 ] - [ 0.0000000000000000, -0.0003965300000000, 0.0016817400000000 ] - [ -0.0001225500000000, 0.0020472800000000, 0.0030021200000000 ] - [ 0.0001225500000000, 0.0020472800000000, 0.0030021200000000 ] - [ 0.0000000000000000, 0.0003965300000000, 0.0016817400000000 ] - [ -0.0001294200000000, 0.0000000000000000, 0.0026405500000000 ] - [ 0.0001294200000000, 0.0000000000000000, 0.0026405500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027970800000000 ] - [ -0.0001731300000000, -0.0000366400000000, 0.0024618200000000 ] - [ 0.0001731300000000, -0.0000366400000000, 0.0024618200000000 ] - [ 0.0000000000000000, 0.0000424200000000, 0.0023850300000000 ] - [ -0.0001731300000000, 0.0000366400000000, 0.0024618200000000 ] - [ 0.0001731300000000, 0.0000366400000000, 0.0024618200000000 ] - [ 0.0000000000000000, -0.0000424200000000, 0.0023850300000000 ] - [ 0.0000000000000000, -0.0017765700000000, 0.0000775300000000 ] - [ 0.0020512100000000, 0.0001246200000000, -0.0009475600000000 ] - [ -0.0020512100000000, 0.0001246200000000, -0.0009475600000000 ] - [ 0.0000000000000000, 0.0017765700000000, 0.0000775300000000 ] - [ 0.0020512100000000, -0.0001246200000000, -0.0009475600000000 ] - [ -0.0020512100000000, -0.0001246200000000, -0.0009475600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026072500000000 ] - [ 0.0003948600000000, 0.0000000000000000, -0.0022713400000000 ] - [ -0.0003948600000000, 0.0000000000000000, -0.0022713400000000 ] - [ 0.0000000000000000, 0.0001295500000000, -0.0013110000000000 ] - [ 0.0000361300000000, 0.0001723300000000, -0.0014909200000000 ] - [ -0.0000361300000000, 0.0001723300000000, -0.0014909200000000 ] - [ 0.0000000000000000, -0.0001295500000000, -0.0013110000000000 ] - [ 0.0000361300000000, -0.0001723300000000, -0.0014909200000000 ] - [ -0.0000361300000000, -0.0001723300000000, -0.0014909200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011575600000000 ] - [ -0.0000420400000000, 0.0000000000000000, -0.0015668200000000 ] - [ 0.0000420400000000, 0.0000000000000000, -0.0015668200000000 ] - [ -0.0017765700000000, 0.0000000000000000, 0.0000775300000000 ] - [ 0.0017765700000000, 0.0000000000000000, 0.0000775300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026072500000000 ] - [ 0.0001246200000000, 0.0020512100000000, -0.0009475600000000 ] - [ -0.0001246200000000, 0.0020512100000000, -0.0009475600000000 ] - [ 0.0000000000000000, 0.0003948600000000, -0.0022713400000000 ] - [ 0.0001246200000000, -0.0020512100000000, -0.0009475600000000 ] - [ -0.0001246200000000, -0.0020512100000000, -0.0009475600000000 ] - [ 0.0000000000000000, -0.0003948600000000, -0.0022713400000000 ] - [ 0.0001295500000000, 0.0000000000000000, -0.0013110000000000 ] - [ -0.0001295500000000, 0.0000000000000000, -0.0013110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011575600000000 ] - [ 0.0001723300000000, 0.0000361300000000, -0.0014909200000000 ] - [ -0.0001723300000000, 0.0000361300000000, -0.0014909200000000 ] - [ 0.0000000000000000, -0.0000420400000000, -0.0015668200000000 ] - [ 0.0001723300000000, -0.0000361300000000, -0.0014909200000000 ] - [ -0.0001723300000000, -0.0000361300000000, -0.0014909200000000 ] - [ 0.0000000000000000, 0.0000420400000000, -0.0015668200000000 ] - [ 0.0000000000000000, 0.0017514500000000, 0.0040019300000000 ] - [ -0.0020472800000000, -0.0001225500000000, 0.0030021200000000 ] - [ 0.0020472800000000, -0.0001225500000000, 0.0030021200000000 ] - [ 0.0000000000000000, -0.0017514500000000, 0.0040019300000000 ] - [ -0.0020472800000000, 0.0001225500000000, 0.0030021200000000 ] - [ 0.0020472800000000, 0.0001225500000000, 0.0030021200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013529800000000 ] - [ -0.0003965300000000, 0.0000000000000000, 0.0016817400000000 ] - [ 0.0003965300000000, 0.0000000000000000, 0.0016817400000000 ] - [ 0.0000000000000000, -0.0001294200000000, 0.0026405500000000 ] - [ -0.0000366400000000, -0.0001731300000000, 0.0024618200000000 ] - [ 0.0000366400000000, -0.0001731300000000, 0.0024618200000000 ] - [ 0.0000000000000000, 0.0001294200000000, 0.0026405500000000 ] - [ -0.0000366400000000, 0.0001731300000000, 0.0024618200000000 ] - [ 0.0000366400000000, 0.0001731300000000, 0.0024618200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027970800000000 ] - [ 0.0000424200000000, 0.0000000000000000, 0.0023850300000000 ] - [ -0.0000424200000000, 0.0000000000000000, 0.0023850300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0099212100000000, 0.0000156700000000, -0.0054290300000000 ] - [ -0.0036999300000000, 0.0012904700000000, -0.0066346900000000 ] - [ -0.0037064800000000, -0.0012863300000000, -0.0040418500000000 ] - [ 0.0099212100000000, -0.0000156700000000, -0.0054290300000000 ] - [ -0.0036999300000000, -0.0012904700000000, -0.0066346900000000 ] - [ -0.0037064800000000, 0.0012863300000000, -0.0040418500000000 ] - [ 0.0010610100000000, 0.0000000000000000, -0.0053338800000000 ] - [ -0.0005447800000000, 0.0000000000000000, -0.0058799800000000 ] - [ -0.0005523200000000, 0.0000000000000000, -0.0048038600000000 ] - [ 0.0002215800000000, 0.0000012400000000, -0.0053378400000000 ] - [ -0.0001135800000000, -0.0000125800000000, -0.0052090600000000 ] - [ -0.0001141100000000, 0.0000129900000000, -0.0054664700000000 ] - [ 0.0002215800000000, -0.0000012400000000, -0.0053378400000000 ] - [ -0.0001135800000000, 0.0000125800000000, -0.0052090600000000 ] - [ -0.0001141100000000, -0.0000129900000000, -0.0054664700000000 ] - [ 0.0002383100000000, 0.0000000000000000, -0.0053382100000000 ] - [ -0.0001215400000000, 0.0000000000000000, -0.0052931300000000 ] - [ -0.0001205300000000, 0.0000000000000000, -0.0053834100000000 ] - [ 0.0006277400000000, 0.0000014500000000, 0.0053439000000000 ] - [ -0.0003790500000000, 0.0003818300000000, 0.0049493400000000 ] - [ -0.0003818100000000, -0.0003791200000000, 0.0057332600000000 ] - [ 0.0006277400000000, -0.0000014500000000, 0.0053439000000000 ] - [ -0.0003790500000000, -0.0003818300000000, 0.0049493400000000 ] - [ -0.0003818100000000, 0.0003791200000000, 0.0057332600000000 ] - [ 0.0000821700000000, 0.0000000000000000, 0.0053441700000000 ] - [ 0.0000019000000000, 0.0000000000000000, 0.0055004800000000 ] - [ -0.0000000200000000, 0.0000000000000000, 0.0051864000000000 ] - [ 0.0041204400000000, 0.0000001600000000, 0.0053381500000000 ] - [ -0.0015111800000000, 0.0031755800000000, 0.0065373900000000 ] - [ -0.0015093600000000, -0.0031580000000000, 0.0041456600000000 ] - [ 0.0041204400000000, -0.0000001600000000, 0.0053381500000000 ] - [ -0.0015111800000000, -0.0031755800000000, 0.0065373900000000 ] - [ -0.0015093600000000, 0.0031580000000000, 0.0041456600000000 ] - [ 0.0012647500000000, 0.0000000000000000, 0.0053390500000000 ] - [ -0.0006647800000000, 0.0000000000000000, 0.0056668000000000 ] - [ -0.0006654300000000, 0.0000000000000000, 0.0050131400000000 ] - [ 0.0061593100000000, 0.0000000000000000, 0.0041801200000000 ] - [ -0.0067379500000000, 0.0000000000000000, -0.0000151100000000 ] - [ 0.0055094600000000, 0.0000000000000000, -0.0047062600000000 ] - [ 0.0009009400000000, -0.0029917200000000, 0.0011170900000000 ] - [ -0.0017686700000000, -0.0000015400000000, -0.0000054000000000 ] - [ 0.0008845900000000, 0.0029776100000000, -0.0011383700000000 ] - [ 0.0009009400000000, 0.0029917200000000, 0.0011170900000000 ] - [ -0.0017686700000000, 0.0000015400000000, -0.0000054000000000 ] - [ 0.0008845900000000, -0.0029776100000000, -0.0011383700000000 ] - [ 0.0000746600000000, 0.0000000000000000, -0.0001140700000000 ] - [ -0.0001606200000000, 0.0000000000000000, 0.0000029300000000 ] - [ 0.0000750400000000, 0.0000000000000000, 0.0001216500000000 ] - [ 0.0000245100000000, -0.0000501300000000, -0.0000184200000000 ] - [ -0.0000466700000000, -0.0000017400000000, 0.0000033900000000 ] - [ 0.0000228600000000, 0.0000500800000000, 0.0000249200000000 ] - [ 0.0000245100000000, 0.0000501300000000, -0.0000184200000000 ] - [ -0.0000466700000000, 0.0000017400000000, 0.0000033900000000 ] - [ 0.0000228600000000, -0.0000500800000000, 0.0000249200000000 ] - [ 0.0005895800000000, 0.0000000000000000, 0.0017686900000000 ] - [ 0.0007250800000000, 0.0000000000000000, -0.0000001500000000 ] - [ 0.0005879700000000, 0.0000000000000000, -0.0017583700000000 ] - [ -0.0004450300000000, -0.0002076700000000, -0.0001285500000000 ] - [ 0.0003950200000000, 0.0000008800000000, 0.0000002400000000 ] - [ -0.0004339600000000, 0.0002019100000000, 0.0001193500000000 ] - [ -0.0004450300000000, 0.0002076700000000, -0.0001285500000000 ] - [ 0.0003950200000000, -0.0000008800000000, 0.0000002400000000 ] - [ -0.0004339600000000, -0.0002019100000000, 0.0001193500000000 ] - [ -0.0002157200000000, 0.0000000000000000, -0.0001305200000000 ] - [ 0.0005162400000000, 0.0000000000000000, -0.0000018400000000 ] - [ -0.0002156200000000, 0.0000000000000000, 0.0001278500000000 ] - [ -0.0001809800000000, 0.0000839600000000, -0.0001731300000000 ] - [ 0.0003715900000000, 0.0000008900000000, -0.0000009300000000 ] - [ -0.0001806500000000, -0.0000825900000000, 0.0001717200000000 ] - [ -0.0001809800000000, -0.0000839600000000, -0.0001731300000000 ] - [ 0.0003715900000000, -0.0000008900000000, -0.0000009300000000 ] - [ -0.0001806500000000, 0.0000825900000000, 0.0001717200000000 ] - [ -0.0656795200000000, 0.0000000000000000, 0.0027322000000000 ] - [ 0.0032069500000000, 0.0000000000000000, 0.0046895700000000 ] - [ 0.0032253100000000, 0.0000000000000000, -0.0007318200000000 ] - [ -0.0004031000000000, -0.0000268100000000, 0.0020078800000000 ] - [ 0.0011900600000000, 0.0012923200000000, 0.0016430800000000 ] - [ 0.0011903200000000, -0.0012890300000000, 0.0023127400000000 ] - [ -0.0004031000000000, 0.0000268100000000, 0.0020078800000000 ] - [ 0.0011900600000000, -0.0012923200000000, 0.0016430800000000 ] - [ 0.0011903200000000, 0.0012890300000000, 0.0023127400000000 ] - [ -0.0000702600000000, 0.0000000000000000, 0.0019746200000000 ] - [ 0.0000438400000000, 0.0000000000000000, 0.0019416800000000 ] - [ 0.0000440400000000, 0.0000000000000000, 0.0020089200000000 ] - [ -0.0000418200000000, 0.0000001600000000, 0.0019757000000000 ] - [ 0.0000222400000000, 0.0000089200000000, 0.0019589200000000 ] - [ 0.0000224300000000, -0.0000085000000000, 0.0019901000000000 ] - [ -0.0000418200000000, -0.0000001600000000, 0.0019757000000000 ] - [ 0.0000222400000000, -0.0000089200000000, 0.0019589200000000 ] - [ 0.0000224300000000, 0.0000085000000000, 0.0019901000000000 ] - [ -0.0001229300000000, -0.0001067400000000, -0.0019021500000000 ] - [ 0.0003244400000000, -0.0000003500000000, -0.0019770600000000 ] - [ -0.0001216600000000, 0.0001058400000000, -0.0020540400000000 ] - [ -0.0001229300000000, 0.0001067400000000, -0.0019021500000000 ] - [ 0.0003244400000000, 0.0000003500000000, -0.0019770600000000 ] - [ -0.0001216600000000, -0.0001058400000000, -0.0020540400000000 ] - [ -0.0000091600000000, 0.0000000000000000, -0.0020369900000000 ] - [ -0.0000447800000000, 0.0000000000000000, -0.0019799000000000 ] - [ -0.0000078800000000, 0.0000000000000000, -0.0019199900000000 ] - [ -0.0020636400000000, -0.0045827000000000, -0.0053017600000000 ] - [ 0.0020429300000000, -0.0000037800000000, -0.0019749100000000 ] - [ -0.0020516800000000, 0.0045490500000000, 0.0013433300000000 ] - [ -0.0020636400000000, 0.0045827000000000, -0.0053017600000000 ] - [ 0.0020429300000000, 0.0000037800000000, -0.0019749100000000 ] - [ -0.0020516800000000, -0.0045490500000000, 0.0013433300000000 ] - [ -0.0003081200000000, 0.0000000000000000, -0.0033185000000000 ] - [ 0.0006980000000000, 0.0000000000000000, -0.0019757400000000 ] - [ -0.0003079800000000, 0.0000000000000000, -0.0006354500000000 ] - [ -0.0002034400000000, 0.0000000000000000, -0.0019784100000000 ] - [ 0.0001460400000000, 0.0000000000000000, -0.0017802100000000 ] - [ 0.0001456700000000, 0.0000000000000000, -0.0021758300000000 ] - [ -0.0000227200000000, 0.0000007100000000, -0.0019786100000000 ] - [ 0.0000007100000000, 0.0001717000000000, -0.0019357200000000 ] - [ 0.0000012300000000, -0.0001694000000000, -0.0020199900000000 ] - [ -0.0000227200000000, -0.0000007100000000, -0.0019786100000000 ] - [ 0.0000007100000000, -0.0001717000000000, -0.0019357200000000 ] - [ 0.0000012300000000, 0.0001694000000000, -0.0020199900000000 ] - [ -0.0037423700000000, 0.0000000000000000, -0.0019702700000000 ] - [ 0.0109622500000000, 0.0000000000000000, -0.0099853600000000 ] - [ 0.0108830100000000, 0.0000000000000000, 0.0059819900000000 ] - [ -0.0019446300000000, 0.0000017600000000, -0.0019722100000000 ] - [ 0.0008341000000000, 0.0005196600000000, -0.0015560100000000 ] - [ 0.0008357800000000, -0.0005145000000000, -0.0023891200000000 ] - [ -0.0019446300000000, -0.0000017600000000, -0.0019722100000000 ] - [ 0.0008341000000000, -0.0005196600000000, -0.0015560100000000 ] - [ 0.0008357800000000, 0.0005145000000000, -0.0023891200000000 ] - [ 0.0060972500000000, -0.0096543700000000, 0.0025052300000000 ] - [ 0.0018925100000000, -0.0000012700000000, 0.0019795200000000 ] - [ 0.0060285300000000, 0.0095248800000000, 0.0014207300000000 ] - [ 0.0060972500000000, 0.0096543700000000, 0.0025052300000000 ] - [ 0.0018925100000000, 0.0000012700000000, 0.0019795200000000 ] - [ 0.0060285300000000, -0.0095248800000000, 0.0014207300000000 ] - [ -0.0002877000000000, 0.0000000000000000, 0.0029750600000000 ] - [ 0.0012249200000000, 0.0000000000000000, 0.0019795300000000 ] - [ -0.0002735100000000, 0.0000000000000000, 0.0009855300000000 ] - [ -0.0000367700000000, -0.0000161600000000, 0.0019847700000000 ] - [ 0.0000755800000000, -0.0000004700000000, 0.0019746500000000 ] - [ -0.0000365800000000, 0.0000155900000000, 0.0019649900000000 ] - [ -0.0000367700000000, 0.0000161600000000, 0.0019847700000000 ] - [ 0.0000755800000000, 0.0000004700000000, 0.0019746500000000 ] - [ -0.0000365800000000, -0.0000155900000000, 0.0019649900000000 ] - [ -0.0000280200000000, 0.0000000000000000, 0.0020018500000000 ] - [ 0.0000612300000000, 0.0000000000000000, 0.0019758600000000 ] - [ -0.0000278900000000, 0.0000000000000000, 0.0019476900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0233261800000000, -0.0268930300000000 ] - [ 0.0056028100000000, 0.0018295900000000, -0.0037037700000000 ] - [ -0.0056028100000000, 0.0018295900000000, -0.0037037700000000 ] - [ 0.0000000000000000, 0.0256132800000000, 0.0176291700000000 ] - [ -0.0056241400000000, 0.0018501900000000, -0.0069730700000000 ] - [ 0.0056241400000000, 0.0018501900000000, -0.0069730700000000 ] - [ 0.0000000000000000, -0.0093631800000000, -0.0053349500000000 ] - [ -0.0000023500000000, -0.0034363900000000, -0.0053349700000000 ] - [ 0.0000023500000000, -0.0034363900000000, -0.0053349700000000 ] - [ 0.0000000000000000, 0.0000220800000000, -0.0053272100000000 ] - [ -0.0000108600000000, 0.0000305300000000, -0.0053430100000000 ] - [ 0.0000108600000000, 0.0000305300000000, -0.0053430100000000 ] - [ 0.0000000000000000, 0.0000224200000000, -0.0053617900000000 ] - [ 0.0000107300000000, 0.0000335300000000, -0.0053463200000000 ] - [ -0.0000107300000000, 0.0000335300000000, -0.0053463200000000 ] - [ 0.0000000000000000, -0.0000398400000000, -0.0053438200000000 ] - [ -0.0000006700000000, -0.0000555600000000, -0.0053438100000000 ] - [ 0.0000006700000000, -0.0000555600000000, -0.0053438100000000 ] - [ 0.0000000000000000, 0.0009865700000000, 0.0072671700000000 ] - [ 0.0002829100000000, 0.0007147700000000, 0.0058143800000000 ] - [ -0.0002829100000000, 0.0007147700000000, 0.0058143800000000 ] - [ 0.0000000000000000, 0.0009913300000000, 0.0033977300000000 ] - [ -0.0002840600000000, 0.0007192600000000, 0.0048608000000000 ] - [ 0.0002840600000000, 0.0007192600000000, 0.0048608000000000 ] - [ 0.0000000000000000, -0.0019483400000000, 0.0053359900000000 ] - [ -0.0000043500000000, -0.0016568700000000, 0.0053345700000000 ] - [ 0.0000043500000000, -0.0016568700000000, 0.0053345700000000 ] - [ 0.0000000000000000, 0.0007080200000000, 0.0043445300000000 ] - [ -0.0001566600000000, 0.0002324000000000, 0.0050836900000000 ] - [ 0.0001566600000000, 0.0002324000000000, 0.0050836900000000 ] - [ 0.0000000000000000, 0.0007356000000000, 0.0063342500000000 ] - [ 0.0001536300000000, 0.0002751000000000, 0.0055835200000000 ] - [ -0.0001536300000000, 0.0002751000000000, 0.0055835200000000 ] - [ 0.0000000000000000, -0.0011182800000000, 0.0053395000000000 ] - [ -0.0000003500000000, -0.0008181800000000, 0.0053400400000000 ] - [ 0.0000003500000000, -0.0008181800000000, 0.0053400400000000 ] - [ 0.0000361000000000, 0.0128522200000000, -0.0000203000000000 ] - [ 0.0000000000000000, 0.0015428800000000, 0.0000283500000000 ] - [ -0.0000361000000000, 0.0128522200000000, -0.0000203000000000 ] - [ -0.0019175700000000, -0.0036919800000000, 0.0046885900000000 ] - [ 0.0000000000000000, -0.0007944800000000, 0.0010767400000000 ] - [ 0.0019175700000000, -0.0036919800000000, 0.0046885900000000 ] - [ 0.0019141100000000, -0.0036935000000000, -0.0046525600000000 ] - [ 0.0000000000000000, -0.0008042400000000, -0.0010512500000000 ] - [ -0.0019141100000000, -0.0036935000000000, -0.0046525600000000 ] - [ -0.0000007900000000, 0.0002210700000000, -0.0000070500000000 ] - [ 0.0000000000000000, 0.0000728300000000, -0.0000071500000000 ] - [ 0.0000007900000000, 0.0002210700000000, -0.0000070500000000 ] - [ -0.0000969600000000, -0.0001107000000000, -0.0002390500000000 ] - [ 0.0000000000000000, -0.0000252600000000, -0.0001208100000000 ] - [ 0.0000969600000000, -0.0001107000000000, -0.0002390500000000 ] - [ 0.0000988100000000, -0.0001120600000000, 0.0002218000000000 ] - [ 0.0000000000000000, -0.0000237600000000, 0.0001039900000000 ] - [ -0.0000988100000000, -0.0001120600000000, 0.0002218000000000 ] - [ 0.0000052000000000, -0.0020832600000000, 0.0000002100000000 ] - [ 0.0000000000000000, -0.0013927000000000, 0.0000006000000000 ] - [ -0.0000052000000000, -0.0020832600000000, 0.0000002100000000 ] - [ 0.0023435700000000, 0.0026065400000000, 0.0020547400000000 ] - [ 0.0000000000000000, 0.0006401200000000, 0.0003957000000000 ] - [ -0.0023435700000000, 0.0026065400000000, 0.0020547400000000 ] - [ -0.0023304400000000, 0.0025951900000000, -0.0020435000000000 ] - [ 0.0000000000000000, 0.0006385900000000, -0.0003952800000000 ] - [ 0.0023304400000000, 0.0025951900000000, -0.0020435000000000 ] - [ -0.0000002800000000, -0.0000901300000000, 0.0000034000000000 ] - [ 0.0000000000000000, -0.0001149700000000, 0.0000042800000000 ] - [ 0.0000002800000000, -0.0000901300000000, 0.0000034000000000 ] - [ -0.0000401500000000, 0.0000058500000000, 0.0000386700000000 ] - [ 0.0000000000000000, 0.0000394700000000, -0.0000402200000000 ] - [ 0.0000401500000000, 0.0000058500000000, 0.0000386700000000 ] - [ 0.0000401600000000, 0.0000087600000000, -0.0000343200000000 ] - [ 0.0000000000000000, 0.0000422000000000, 0.0000442700000000 ] - [ -0.0000401600000000, 0.0000087600000000, -0.0000343200000000 ] - [ 0.0000000000000000, -0.1032810300000000, 0.0004476100000000 ] - [ -0.0000111300000000, -0.0028858800000000, 0.0019469100000000 ] - [ 0.0000111300000000, -0.0028858800000000, 0.0019469100000000 ] - [ 0.0000000000000000, 0.0090048300000000, -0.0050120800000000 ] - [ 0.0012924400000000, 0.0029421800000000, 0.0024414000000000 ] - [ -0.0012924400000000, 0.0029421800000000, 0.0024414000000000 ] - [ 0.0000000000000000, 0.0090054800000000, 0.0089511000000000 ] - [ -0.0012890300000000, 0.0029317500000000, 0.0015045400000000 ] - [ 0.0012890300000000, 0.0029317500000000, 0.0015045400000000 ] - [ 0.0000000000000000, 0.0000151700000000, 0.0019791900000000 ] - [ 0.0000002900000000, -0.0000038900000000, 0.0019798800000000 ] - [ -0.0000002900000000, -0.0000038900000000, 0.0019798800000000 ] - [ 0.0000000000000000, -0.0000088900000000, 0.0020358300000000 ] - [ 0.0000086300000000, -0.0000017600000000, 0.0020348800000000 ] - [ -0.0000086300000000, -0.0000017600000000, 0.0020348800000000 ] - [ 0.0000000000000000, -0.0000083200000000, 0.0019253000000000 ] - [ -0.0000088000000000, -0.0000011800000000, 0.0019241900000000 ] - [ 0.0000088000000000, -0.0000011800000000, 0.0019241900000000 ] - [ -0.0002983900000000, -0.0001223000000000, -0.0022981700000000 ] - [ 0.0000000000000000, -0.0000089300000000, -0.0021364900000000 ] - [ 0.0002983900000000, -0.0001223000000000, -0.0022981700000000 ] - [ 0.0003000300000000, -0.0001228400000000, -0.0016488000000000 ] - [ 0.0000000000000000, -0.0000086200000000, -0.0018092600000000 ] - [ -0.0003000300000000, -0.0001228400000000, -0.0016488000000000 ] - [ -0.0000000800000000, 0.0003242900000000, -0.0019721400000000 ] - [ 0.0000000000000000, -0.0000450400000000, -0.0019730300000000 ] - [ 0.0000000800000000, 0.0003242900000000, -0.0019721400000000 ] - [ -0.0003090900000000, -0.0020361300000000, -0.0028339100000000 ] - [ 0.0000000000000000, -0.0003000000000000, -0.0019330800000000 ] - [ 0.0003090900000000, -0.0020361300000000, -0.0028339100000000 ] - [ 0.0003265700000000, -0.0020791400000000, -0.0011105800000000 ] - [ 0.0000000000000000, -0.0003165800000000, -0.0020300800000000 ] - [ -0.0003265700000000, -0.0020791400000000, -0.0011105800000000 ] - [ 0.0000000700000000, 0.0020424800000000, -0.0019805700000000 ] - [ 0.0000000000000000, 0.0006977200000000, -0.0019775100000000 ] - [ -0.0000000700000000, 0.0020424800000000, -0.0019805700000000 ] - [ 0.0000000000000000, -0.0009784700000000, -0.0019727700000000 ] - [ 0.0000000300000000, -0.0004803100000000, -0.0019742200000000 ] - [ -0.0000000300000000, -0.0004803100000000, -0.0019742200000000 ] - [ 0.0000000000000000, 0.0005236300000000, -0.0017639500000000 ] - [ 0.0001707500000000, 0.0003190300000000, -0.0019606400000000 ] - [ -0.0001707500000000, 0.0003190300000000, -0.0019606400000000 ] - [ 0.0000000000000000, 0.0005231400000000, -0.0021820700000000 ] - [ -0.0001702600000000, 0.0003207000000000, -0.0019840500000000 ] - [ 0.0001702600000000, 0.0003207000000000, -0.0019840500000000 ] - [ 0.0000000000000000, -0.0030359200000000, -0.0019451600000000 ] - [ -0.0000554600000000, 0.0004137800000000, -0.0019266800000000 ] - [ 0.0000554600000000, 0.0004137800000000, -0.0019266800000000 ] - [ 0.0000000000000000, -0.0001531100000000, -0.0038835200000000 ] - [ 0.0005176000000000, 0.0001120400000000, -0.0029805800000000 ] - [ -0.0005176000000000, 0.0001120400000000, -0.0029805800000000 ] - [ 0.0000000000000000, -0.0001386600000000, -0.0000810200000000 ] - [ -0.0005169400000000, 0.0001229300000000, -0.0009838800000000 ] - [ 0.0005169400000000, 0.0001229300000000, -0.0009838800000000 ] - [ -0.0164318300000000, 0.0060322800000000, 0.0031616000000000 ] - [ 0.0000000000000000, -0.0002760200000000, 0.0038652100000000 ] - [ 0.0164318300000000, 0.0060322800000000, 0.0031616000000000 ] - [ 0.0166537400000000, 0.0060934800000000, 0.0008116900000000 ] - [ 0.0000000000000000, -0.0002847400000000, 0.0000705800000000 ] - [ -0.0166537400000000, 0.0060934800000000, 0.0008116900000000 ] - [ 0.0000032800000000, 0.0018926900000000, 0.0019713300000000 ] - [ 0.0000000000000000, 0.0012250700000000, 0.0019698100000000 ] - [ -0.0000032800000000, 0.0018926900000000, 0.0019713300000000 ] - [ 0.0000087700000000, -0.0000361900000000, 0.0019796700000000 ] - [ 0.0000000000000000, -0.0000276500000000, 0.0019764300000000 ] - [ -0.0000087700000000, -0.0000361900000000, 0.0019796700000000 ] - [ -0.0000085400000000, -0.0000366500000000, 0.0019803800000000 ] - [ 0.0000000000000000, -0.0000278000000000, 0.0019826300000000 ] - [ 0.0000085400000000, -0.0000366500000000, 0.0019803800000000 ] - [ -0.0000000900000000, 0.0000757000000000, 0.0019794300000000 ] - [ 0.0000000000000000, 0.0000614100000000, 0.0019808000000000 ] - [ 0.0000000900000000, 0.0000757000000000, 0.0019794300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0132851800000000, 0.0257695800000000 ] - [ -0.0013636700000000, -0.0017299400000000, -0.0040020100000000 ] - [ 0.0013636700000000, -0.0017299400000000, -0.0040020100000000 ] - [ 0.0000000000000000, 0.0132851800000000, 0.0257695800000000 ] - [ -0.0013636700000000, 0.0017299400000000, -0.0040020100000000 ] - [ 0.0013636700000000, 0.0017299400000000, -0.0040020100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065688700000000 ] - [ -0.0011655500000000, 0.0000000000000000, -0.0044319600000000 ] - [ 0.0011655500000000, 0.0000000000000000, -0.0044319600000000 ] - [ 0.0000000000000000, -0.0001390500000000, -0.0062735800000000 ] - [ -0.0000252800000000, -0.0001739000000000, -0.0062726600000000 ] - [ 0.0000252800000000, -0.0001739000000000, -0.0062726600000000 ] - [ 0.0000000000000000, 0.0001390500000000, -0.0062735800000000 ] - [ -0.0000252800000000, 0.0001739000000000, -0.0062726600000000 ] - [ 0.0000252800000000, 0.0001739000000000, -0.0062726600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061144700000000 ] - [ 0.0000127900000000, 0.0000000000000000, -0.0061084800000000 ] - [ -0.0000127900000000, 0.0000000000000000, -0.0061084800000000 ] - [ 0.0000000000000000, 0.0003173500000000, 0.0036780800000000 ] - [ -0.0008671600000000, 0.0001851200000000, 0.0047535400000000 ] - [ 0.0008671600000000, 0.0001851200000000, 0.0047535400000000 ] - [ 0.0000000000000000, -0.0003173500000000, 0.0036780800000000 ] - [ -0.0008671600000000, -0.0001851200000000, 0.0047535400000000 ] - [ 0.0008671600000000, -0.0001851200000000, 0.0047535400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044975900000000 ] - [ -0.0006814500000000, 0.0000000000000000, 0.0046076000000000 ] - [ 0.0006814500000000, 0.0000000000000000, 0.0046076000000000 ] - [ 0.0000000000000000, -0.0040416100000000, 0.0040368900000000 ] - [ 0.0002014500000000, -0.0036167700000000, 0.0042518900000000 ] - [ -0.0002014500000000, -0.0036167700000000, 0.0042518900000000 ] - [ 0.0000000000000000, 0.0040416100000000, 0.0040368900000000 ] - [ 0.0002014500000000, 0.0036167700000000, 0.0042518900000000 ] - [ -0.0002014500000000, 0.0036167700000000, 0.0042518900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054210300000000 ] - [ -0.0002224900000000, 0.0000000000000000, 0.0053310100000000 ] - [ 0.0002224900000000, 0.0000000000000000, 0.0053310100000000 ] - [ 0.0032254200000000, 0.0000000000000000, 0.0061645300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036611600000000 ] - [ -0.0032254200000000, 0.0000000000000000, 0.0061645300000000 ] - [ -0.0018928300000000, 0.0016190000000000, 0.0042134300000000 ] - [ 0.0000000000000000, 0.0010143700000000, 0.0017107100000000 ] - [ 0.0018928300000000, 0.0016190000000000, 0.0042134300000000 ] - [ -0.0018928300000000, -0.0016190000000000, 0.0042134300000000 ] - [ 0.0000000000000000, -0.0010143700000000, 0.0017107100000000 ] - [ 0.0018928300000000, -0.0016190000000000, 0.0042134300000000 ] - [ -0.0000927300000000, 0.0000000000000000, -0.0017449400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015318700000000 ] - [ 0.0000927300000000, 0.0000000000000000, -0.0017449400000000 ] - [ -0.0000158100000000, -0.0000336200000000, -0.0016181300000000 ] - [ 0.0000000000000000, 0.0000536800000000, -0.0014966400000000 ] - [ 0.0000158100000000, -0.0000336200000000, -0.0016181300000000 ] - [ -0.0000158100000000, 0.0000336200000000, -0.0016181300000000 ] - [ 0.0000000000000000, -0.0000536800000000, -0.0014966400000000 ] - [ 0.0000158100000000, 0.0000336200000000, -0.0016181300000000 ] - [ 0.0018711800000000, 0.0000000000000000, 0.0020603500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006291800000000 ] - [ -0.0018711800000000, 0.0000000000000000, 0.0020603500000000 ] - [ 0.0014735600000000, 0.0009550200000000, 0.0010237300000000 ] - [ 0.0000000000000000, -0.0001944800000000, -0.0002954300000000 ] - [ -0.0014735600000000, 0.0009550200000000, 0.0010237300000000 ] - [ 0.0014735600000000, -0.0009550200000000, 0.0010237300000000 ] - [ 0.0000000000000000, 0.0001944800000000, -0.0002954300000000 ] - [ -0.0014735600000000, -0.0009550200000000, 0.0010237300000000 ] - [ -0.0000756200000000, 0.0000000000000000, 0.0006637900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008186000000000 ] - [ 0.0000756200000000, 0.0000000000000000, 0.0006637900000000 ] - [ -0.0000480600000000, -0.0003314400000000, 0.0004852300000000 ] - [ 0.0000000000000000, -0.0002794000000000, 0.0004092400000000 ] - [ 0.0000480600000000, -0.0003314400000000, 0.0004852300000000 ] - [ -0.0000480600000000, 0.0003314400000000, 0.0004852300000000 ] - [ 0.0000000000000000, 0.0002794000000000, 0.0004092400000000 ] - [ 0.0000480600000000, 0.0003314400000000, 0.0004852300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0638754700000000 ] - [ -0.0027003300000000, 0.0000000000000000, -0.0042334900000000 ] - [ 0.0027003300000000, 0.0000000000000000, -0.0042334900000000 ] - [ 0.0000000000000000, 0.0070097900000000, -0.0067630000000000 ] - [ 0.0003316200000000, -0.0004708300000000, 0.0016209800000000 ] - [ -0.0003316200000000, -0.0004708300000000, 0.0016209800000000 ] - [ 0.0000000000000000, -0.0070097900000000, -0.0067630000000000 ] - [ 0.0003316200000000, 0.0004708300000000, 0.0016209800000000 ] - [ -0.0003316200000000, 0.0004708300000000, 0.0016209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026850100000000 ] - [ 0.0000334300000000, 0.0000000000000000, 0.0027093100000000 ] - [ -0.0000334300000000, 0.0000000000000000, 0.0027093100000000 ] - [ 0.0000000000000000, -0.0000550300000000, 0.0026633300000000 ] - [ 0.0000154300000000, -0.0000550800000000, 0.0026796500000000 ] - [ -0.0000154300000000, -0.0000550800000000, 0.0026796500000000 ] - [ 0.0000000000000000, 0.0000550300000000, 0.0026633300000000 ] - [ 0.0000154300000000, 0.0000550800000000, 0.0026796500000000 ] - [ -0.0000154300000000, 0.0000550800000000, 0.0026796500000000 ] - [ 0.0003243200000000, -0.0000773100000000, -0.0012017600000000 ] - [ 0.0000000000000000, 0.0000576300000000, -0.0013328600000000 ] - [ -0.0003243200000000, -0.0000773100000000, -0.0012017600000000 ] - [ 0.0003243200000000, 0.0000773100000000, -0.0012017600000000 ] - [ 0.0000000000000000, -0.0000576300000000, -0.0013328600000000 ] - [ -0.0003243200000000, 0.0000773100000000, -0.0012017600000000 ] - [ 0.0001635700000000, 0.0000000000000000, -0.0013352200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012275800000000 ] - [ -0.0001635700000000, 0.0000000000000000, -0.0013352200000000 ] - [ 0.0008608400000000, 0.0033298300000000, -0.0011300900000000 ] - [ 0.0000000000000000, 0.0013406000000000, -0.0026966200000000 ] - [ -0.0008608400000000, 0.0033298300000000, -0.0011300900000000 ] - [ 0.0008608400000000, -0.0033298300000000, -0.0011300900000000 ] - [ 0.0000000000000000, -0.0013406000000000, -0.0026966200000000 ] - [ -0.0008608400000000, -0.0033298300000000, -0.0011300900000000 ] - [ -0.0000487100000000, 0.0000000000000000, -0.0026951600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020042200000000 ] - [ 0.0000487100000000, 0.0000000000000000, -0.0026951600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010549900000000 ] - [ 0.0001986000000000, 0.0000000000000000, -0.0013312600000000 ] - [ -0.0001986000000000, 0.0000000000000000, -0.0013312600000000 ] - [ 0.0000000000000000, 0.0002112800000000, -0.0011956200000000 ] - [ 0.0000413500000000, 0.0000150000000000, -0.0012920700000000 ] - [ -0.0000413500000000, 0.0000150000000000, -0.0012920700000000 ] - [ 0.0000000000000000, -0.0002112800000000, -0.0011956200000000 ] - [ 0.0000413500000000, -0.0000150000000000, -0.0012920700000000 ] - [ -0.0000413500000000, -0.0000150000000000, -0.0012920700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0073310000000000 ] - [ -0.0079766100000000, 0.0000000000000000, 0.0058609300000000 ] - [ 0.0079766100000000, 0.0000000000000000, 0.0058609300000000 ] - [ 0.0000000000000000, -0.0018974200000000, -0.0038266500000000 ] - [ 0.0004167600000000, -0.0009972900000000, -0.0031556100000000 ] - [ -0.0004167600000000, -0.0009972900000000, -0.0031556100000000 ] - [ 0.0000000000000000, 0.0018974200000000, -0.0038266500000000 ] - [ 0.0004167600000000, 0.0009972900000000, -0.0031556100000000 ] - [ -0.0004167600000000, 0.0009972900000000, -0.0031556100000000 ] - [ 0.0011442900000000, 0.0005764000000000, -0.0029745400000000 ] - [ 0.0000000000000000, 0.0009945900000000, 0.0011484700000000 ] - [ -0.0011442900000000, 0.0005764000000000, -0.0029745400000000 ] - [ 0.0011442900000000, -0.0005764000000000, -0.0029745400000000 ] - [ 0.0000000000000000, -0.0009945900000000, 0.0011484700000000 ] - [ -0.0011442900000000, -0.0005764000000000, -0.0029745400000000 ] - [ 0.0019007500000000, 0.0000000000000000, 0.0011473600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005422900000000 ] - [ -0.0019007500000000, 0.0000000000000000, 0.0011473600000000 ] - [ -0.0000002200000000, 0.0000094700000000, 0.0027059300000000 ] - [ 0.0000000000000000, 0.0000261800000000, 0.0026689200000000 ] - [ 0.0000002200000000, 0.0000094700000000, 0.0027059300000000 ] - [ -0.0000002200000000, -0.0000094700000000, 0.0027059300000000 ] - [ 0.0000000000000000, -0.0000261800000000, 0.0026689200000000 ] - [ 0.0000002200000000, -0.0000094700000000, 0.0027059300000000 ] - [ -0.0000029100000000, 0.0000000000000000, 0.0026690800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026233300000000 ] - [ 0.0000029100000000, 0.0000000000000000, 0.0026690800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0125362100000000, -0.0361872000000000 ] - [ 0.0013869100000000, 0.0017452100000000, -0.0066630800000000 ] - [ -0.0013869100000000, 0.0017452100000000, -0.0066630800000000 ] - [ 0.0000000000000000, -0.0125362100000000, -0.0361872000000000 ] - [ 0.0013869100000000, -0.0017452100000000, -0.0066630800000000 ] - [ -0.0013869100000000, -0.0017452100000000, -0.0066630800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041298600000000 ] - [ 0.0011633700000000, 0.0000000000000000, -0.0062476400000000 ] - [ -0.0011633700000000, 0.0000000000000000, -0.0062476400000000 ] - [ 0.0000000000000000, 0.0001402500000000, -0.0044042400000000 ] - [ 0.0000246900000000, 0.0001747100000000, -0.0044060200000000 ] - [ -0.0000246900000000, 0.0001747100000000, -0.0044060200000000 ] - [ 0.0000000000000000, -0.0001402500000000, -0.0044042400000000 ] - [ 0.0000246900000000, -0.0001747100000000, -0.0044060200000000 ] - [ -0.0000246900000000, -0.0001747100000000, -0.0044060200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045641900000000 ] - [ -0.0000126100000000, 0.0000000000000000, -0.0045704600000000 ] - [ 0.0000126100000000, 0.0000000000000000, -0.0045704600000000 ] - [ 0.0000000000000000, -0.0003099900000000, 0.0070045500000000 ] - [ 0.0008648300000000, -0.0001743200000000, 0.0059241300000000 ] - [ -0.0008648300000000, -0.0001743200000000, 0.0059241300000000 ] - [ 0.0000000000000000, 0.0003099900000000, 0.0070045500000000 ] - [ 0.0008648300000000, 0.0001743200000000, 0.0059241300000000 ] - [ -0.0008648300000000, 0.0001743200000000, 0.0059241300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061898600000000 ] - [ 0.0006839500000000, 0.0000000000000000, 0.0060789800000000 ] - [ -0.0006839500000000, 0.0000000000000000, 0.0060789800000000 ] - [ 0.0000000000000000, 0.0040757000000000, 0.0066351000000000 ] - [ -0.0001985700000000, 0.0036221100000000, 0.0064239000000000 ] - [ 0.0001985700000000, 0.0036221100000000, 0.0064239000000000 ] - [ 0.0000000000000000, -0.0040757000000000, 0.0066351000000000 ] - [ -0.0001985700000000, -0.0036221100000000, 0.0064239000000000 ] - [ 0.0001985700000000, -0.0036221100000000, 0.0064239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052584200000000 ] - [ 0.0002239900000000, 0.0000000000000000, 0.0053468900000000 ] - [ -0.0002239900000000, 0.0000000000000000, 0.0053468900000000 ] - [ -0.0028557900000000, 0.0000000000000000, -0.0064705900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036602100000000 ] - [ 0.0028557900000000, 0.0000000000000000, -0.0064705900000000 ] - [ 0.0018840800000000, -0.0016047100000000, -0.0042282300000000 ] - [ 0.0000000000000000, -0.0010172600000000, -0.0017208000000000 ] - [ -0.0018840800000000, -0.0016047100000000, -0.0042282300000000 ] - [ 0.0018840800000000, 0.0016047100000000, -0.0042282300000000 ] - [ 0.0000000000000000, 0.0010172600000000, -0.0017208000000000 ] - [ -0.0018840800000000, 0.0016047100000000, -0.0042282300000000 ] - [ 0.0000939900000000, 0.0000000000000000, 0.0017449300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015302800000000 ] - [ -0.0000939900000000, 0.0000000000000000, 0.0017449300000000 ] - [ 0.0000165300000000, 0.0000319200000000, 0.0016206500000000 ] - [ 0.0000000000000000, -0.0000559100000000, 0.0015002000000000 ] - [ -0.0000165300000000, 0.0000319200000000, 0.0016206500000000 ] - [ 0.0000165300000000, -0.0000319200000000, 0.0016206500000000 ] - [ 0.0000000000000000, 0.0000559100000000, 0.0015002000000000 ] - [ -0.0000165300000000, -0.0000319200000000, 0.0016206500000000 ] - [ -0.0018349600000000, 0.0000000000000000, -0.0020195400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006261400000000 ] - [ 0.0018349600000000, 0.0000000000000000, -0.0020195400000000 ] - [ -0.0014822500000000, -0.0009621300000000, -0.0010311000000000 ] - [ 0.0000000000000000, 0.0001947500000000, 0.0002943500000000 ] - [ 0.0014822500000000, -0.0009621300000000, -0.0010311000000000 ] - [ -0.0014822500000000, 0.0009621300000000, -0.0010311000000000 ] - [ 0.0000000000000000, -0.0001947500000000, 0.0002943500000000 ] - [ 0.0014822500000000, 0.0009621300000000, -0.0010311000000000 ] - [ 0.0000771400000000, 0.0000000000000000, -0.0006654100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008196800000000 ] - [ -0.0000771400000000, 0.0000000000000000, -0.0006654100000000 ] - [ 0.0000493200000000, 0.0003329100000000, -0.0004857600000000 ] - [ 0.0000000000000000, 0.0002800100000000, -0.0004090500000000 ] - [ -0.0000493200000000, 0.0003329100000000, -0.0004857600000000 ] - [ 0.0000493200000000, -0.0003329100000000, -0.0004857600000000 ] - [ 0.0000000000000000, -0.0002800100000000, -0.0004090500000000 ] - [ -0.0000493200000000, -0.0003329100000000, -0.0004857600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0680425500000000 ] - [ 0.0027219200000000, 0.0000000000000000, 0.0082178000000000 ] - [ -0.0027219200000000, 0.0000000000000000, 0.0082178000000000 ] - [ 0.0000000000000000, -0.0069529800000000, 0.0106869900000000 ] - [ -0.0003385500000000, 0.0004652000000000, 0.0023315700000000 ] - [ 0.0003385500000000, 0.0004652000000000, 0.0023315700000000 ] - [ 0.0000000000000000, 0.0069529800000000, 0.0106869900000000 ] - [ -0.0003385500000000, -0.0004652000000000, 0.0023315700000000 ] - [ 0.0003385500000000, -0.0004652000000000, 0.0023315700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012665500000000 ] - [ -0.0000340600000000, 0.0000000000000000, 0.0012431000000000 ] - [ 0.0000340600000000, 0.0000000000000000, 0.0012431000000000 ] - [ 0.0000000000000000, 0.0000555800000000, 0.0012883700000000 ] - [ -0.0000153700000000, 0.0000552400000000, 0.0012703600000000 ] - [ 0.0000153700000000, 0.0000552400000000, 0.0012703600000000 ] - [ 0.0000000000000000, -0.0000555800000000, 0.0012883700000000 ] - [ -0.0000153700000000, -0.0000552400000000, 0.0012703600000000 ] - [ 0.0000153700000000, -0.0000552400000000, 0.0012703600000000 ] - [ -0.0003254900000000, 0.0000753200000000, -0.0027496700000000 ] - [ 0.0000000000000000, -0.0000579000000000, -0.0026172900000000 ] - [ 0.0003254900000000, 0.0000753200000000, -0.0027496700000000 ] - [ -0.0003254900000000, -0.0000753200000000, -0.0027496700000000 ] - [ 0.0000000000000000, 0.0000579000000000, -0.0026172900000000 ] - [ 0.0003254900000000, -0.0000753200000000, -0.0027496700000000 ] - [ -0.0001639600000000, 0.0000000000000000, -0.0026196000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027282700000000 ] - [ 0.0001639600000000, 0.0000000000000000, -0.0026196000000000 ] - [ -0.0008622400000000, -0.0033144400000000, -0.0028078200000000 ] - [ 0.0000000000000000, -0.0013437900000000, -0.0012517500000000 ] - [ 0.0008622400000000, -0.0033144400000000, -0.0028078200000000 ] - [ -0.0008622400000000, 0.0033144400000000, -0.0028078200000000 ] - [ 0.0000000000000000, 0.0013437900000000, -0.0012517500000000 ] - [ 0.0008622400000000, 0.0033144400000000, -0.0028078200000000 ] - [ 0.0000488900000000, 0.0000000000000000, -0.0012504200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019457900000000 ] - [ -0.0000488900000000, 0.0000000000000000, -0.0012504200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028990900000000 ] - [ -0.0001968700000000, 0.0000000000000000, -0.0026195900000000 ] - [ 0.0001968700000000, 0.0000000000000000, -0.0026195900000000 ] - [ 0.0000000000000000, -0.0002071400000000, -0.0027572100000000 ] - [ -0.0000420400000000, -0.0000088200000000, -0.0026601900000000 ] - [ 0.0000420400000000, -0.0000088200000000, -0.0026601900000000 ] - [ 0.0000000000000000, 0.0002071400000000, -0.0027572100000000 ] - [ -0.0000420400000000, 0.0000088200000000, -0.0026601900000000 ] - [ 0.0000420400000000, 0.0000088200000000, -0.0026601900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0115038400000000 ] - [ 0.0079917400000000, 0.0000000000000000, -0.0098451000000000 ] - [ -0.0079917400000000, 0.0000000000000000, -0.0098451000000000 ] - [ 0.0000000000000000, 0.0019068500000000, -0.0001126300000000 ] - [ -0.0004171200000000, 0.0009994800000000, -0.0007923200000000 ] - [ 0.0004171200000000, 0.0009994800000000, -0.0007923200000000 ] - [ 0.0000000000000000, -0.0019068500000000, -0.0001126300000000 ] - [ -0.0004171200000000, -0.0009994800000000, -0.0007923200000000 ] - [ 0.0004171200000000, -0.0009994800000000, -0.0007923200000000 ] - [ -0.0012052600000000, -0.0005079900000000, 0.0069329900000000 ] - [ 0.0000000000000000, -0.0009971600000000, 0.0028069300000000 ] - [ 0.0012052600000000, -0.0005079900000000, 0.0069329900000000 ] - [ -0.0012052600000000, 0.0005079900000000, 0.0069329900000000 ] - [ 0.0000000000000000, 0.0009971600000000, 0.0028069300000000 ] - [ 0.0012052600000000, 0.0005079900000000, 0.0069329900000000 ] - [ -0.0018921800000000, 0.0000000000000000, 0.0028059000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034116600000000 ] - [ 0.0018921800000000, 0.0000000000000000, 0.0028059000000000 ] - [ 0.0000002400000000, -0.0000103700000000, 0.0012448900000000 ] - [ 0.0000000000000000, -0.0000274900000000, 0.0012824100000000 ] - [ -0.0000002400000000, -0.0000103700000000, 0.0012448900000000 ] - [ 0.0000002400000000, 0.0000103700000000, 0.0012448900000000 ] - [ 0.0000000000000000, 0.0000274900000000, 0.0012824100000000 ] - [ -0.0000002400000000, 0.0000103700000000, 0.0012448900000000 ] - [ 0.0000031700000000, 0.0000000000000000, 0.0012824900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013272800000000 ] - [ -0.0000031700000000, 0.0000000000000000, 0.0012824900000000 ]