# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78078741-71f7-4e99-94f2-6bdf87ebf44d/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 HgIBr / Cmc2_1 (36) / materials id 570172](https://mdr.nims.go.jp/datasets/d2a4e037-01c7-40a6-bd2b-048163e69c43) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.318276520000000, -3.551573585000000, 0.000000000000000 ] # a - [ 2.318276520000000, 3.551573585000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.754809460000001 ] # c points: - symbol: Hg # 1 coordinates: [ 0.159596920000000, 0.840403080000000, 0.002092660000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.840403080000000, 0.159596920000000, 0.502092660000000 ] mass: 200.590000 - symbol: I # 3 coordinates: [ 0.124848230000000, 0.875151770000000, 0.637352190000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.875151770000000, 0.124848230000000, 0.137352190000000 ] mass: 126.904470 - symbol: Br # 5 coordinates: [ 0.425420120000000, 0.574579880000000, 0.872555140000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.574579880000000, 0.425420120000000, 0.372555140000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.215677463704804, -0.140782666621843, 0.000000000000000 ] # a* - [ 0.215677463704804, 0.140782666621843, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.078401798406795 ] # c*unit_cell: lattice: - [ 4.636553040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.103147170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.754809460000001 ] # c points: - symbol: Hg # 1 coordinates: [ 0.500000000000000, 0.340403080000000, 0.002092660000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.659596920000000, 0.502092660000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.000000000000000, 0.840403080000000, 0.002092660000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.159596920000000, 0.502092660000000 ] mass: 200.590000 reduced_to: 2 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.375151770000000, 0.637352190000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.624848230000000, 0.137352190000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.875151770000000, 0.637352190000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.124848230000000, 0.137352190000000 ] mass: 126.904470 reduced_to: 6 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.074579880000000, 0.872555140000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.925420120000000, 0.372555140000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.574579880000000, 0.872555140000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.425420120000000, 0.372555140000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 13.909659120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.206294339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.509618920000001 ] # c points: - symbol: Hg # 1 coordinates: [ 0.166666666666667, 0.170201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.170201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.833333333333333, 0.170201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.166666666666667, 0.670201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.500000000000000, 0.670201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 6 coordinates: [ 0.833333333333333, 0.670201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 7 coordinates: [ 0.166666666666667, 0.170201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.170201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 9 coordinates: [ 0.833333333333333, 0.170201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 10 coordinates: [ 0.166666666666667, 0.670201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 11 coordinates: [ 0.500000000000000, 0.670201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 12 coordinates: [ 0.833333333333333, 0.670201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 13 coordinates: [ 0.166666666666667, 0.329798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.329798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.833333333333333, 0.329798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.166666666666667, 0.829798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.500000000000000, 0.829798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 18 coordinates: [ 0.833333333333333, 0.829798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 19 coordinates: [ 0.166666666666667, 0.329798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 20 coordinates: [ 0.500000000000000, 0.329798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 21 coordinates: [ 0.833333333333333, 0.329798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 22 coordinates: [ 0.166666666666667, 0.829798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.829798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 24 coordinates: [ 0.833333333333333, 0.829798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.420201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 26 coordinates: [ 0.333333333333333, 0.420201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 27 coordinates: [ 0.666666666666667, 0.420201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 28 coordinates: [ 0.000000000000000, 0.920201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 29 coordinates: [ 0.333333333333333, 0.920201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 30 coordinates: [ 0.666666666666667, 0.920201540000000, 0.001046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 31 coordinates: [ 0.000000000000000, 0.420201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 32 coordinates: [ 0.333333333333333, 0.420201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 33 coordinates: [ 0.666666666666667, 0.420201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 34 coordinates: [ 0.000000000000000, 0.920201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 35 coordinates: [ 0.333333333333333, 0.920201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 36 coordinates: [ 0.666666666666667, 0.920201540000000, 0.501046330000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 37 coordinates: [ 0.000000000000000, 0.079798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 38 coordinates: [ 0.333333333333333, 0.079798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 39 coordinates: [ 0.666666666666667, 0.079798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 40 coordinates: [ 0.000000000000000, 0.579798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 41 coordinates: [ 0.333333333333333, 0.579798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 42 coordinates: [ 0.666666666666667, 0.579798460000000, 0.251046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 43 coordinates: [ 0.000000000000000, 0.079798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 44 coordinates: [ 0.333333333333333, 0.079798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 45 coordinates: [ 0.666666666666667, 0.079798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 46 coordinates: [ 0.000000000000000, 0.579798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 47 coordinates: [ 0.333333333333333, 0.579798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 48 coordinates: [ 0.666666666666667, 0.579798460000000, 0.751046330000000 ] mass: 200.590000 reduced_to: 13 - symbol: I # 49 coordinates: [ 0.166666666666667, 0.187575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.187575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.833333333333333, 0.187575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.166666666666667, 0.687575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.500000000000000, 0.687575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.833333333333333, 0.687575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.166666666666667, 0.187575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.187575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.833333333333333, 0.187575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.166666666666667, 0.687575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.500000000000000, 0.687575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.833333333333333, 0.687575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.166666666666667, 0.312424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.312424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.833333333333333, 0.312424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.166666666666667, 0.812424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.500000000000000, 0.812424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.833333333333333, 0.812424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.166666666666667, 0.312424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.500000000000000, 0.312424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.833333333333333, 0.312424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.166666666666667, 0.812424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.500000000000000, 0.812424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.833333333333333, 0.812424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.437575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 74 coordinates: [ 0.333333333333333, 0.437575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 75 coordinates: [ 0.666666666666667, 0.437575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 76 coordinates: [ 0.000000000000000, 0.937575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 77 coordinates: [ 0.333333333333333, 0.937575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 78 coordinates: [ 0.666666666666667, 0.937575885000000, 0.318676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.437575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 80 coordinates: [ 0.333333333333333, 0.437575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 81 coordinates: [ 0.666666666666667, 0.437575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.000000000000000, 0.937575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.333333333333333, 0.937575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.666666666666667, 0.937575885000000, 0.818676095000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.062424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 86 coordinates: [ 0.333333333333333, 0.062424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 87 coordinates: [ 0.666666666666667, 0.062424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 88 coordinates: [ 0.000000000000000, 0.562424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 89 coordinates: [ 0.333333333333333, 0.562424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 90 coordinates: [ 0.666666666666667, 0.562424115000000, 0.068676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.062424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 92 coordinates: [ 0.333333333333333, 0.062424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 93 coordinates: [ 0.666666666666667, 0.062424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.000000000000000, 0.562424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.333333333333333, 0.562424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.666666666666667, 0.562424115000000, 0.568676095000000 ] mass: 126.904470 reduced_to: 61 - symbol: Br # 97 coordinates: [ 0.166666666666667, 0.037289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.037289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.833333333333333, 0.037289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.166666666666667, 0.537289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.500000000000000, 0.537289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.833333333333333, 0.537289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.166666666666667, 0.037289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.500000000000000, 0.037289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.833333333333333, 0.037289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 106 coordinates: [ 0.166666666666667, 0.537289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 107 coordinates: [ 0.500000000000000, 0.537289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 108 coordinates: [ 0.833333333333333, 0.537289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 109 coordinates: [ 0.166666666666667, 0.462710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.462710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.833333333333333, 0.462710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.962710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.962710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.962710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.166666666666667, 0.462710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.500000000000000, 0.462710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.833333333333333, 0.462710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.962710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.962710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.962710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.287289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 122 coordinates: [ 0.333333333333333, 0.287289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 123 coordinates: [ 0.666666666666667, 0.287289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 124 coordinates: [ 0.000000000000000, 0.787289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 125 coordinates: [ 0.333333333333333, 0.787289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 126 coordinates: [ 0.666666666666667, 0.787289940000000, 0.436277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 127 coordinates: [ 0.000000000000000, 0.287289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 128 coordinates: [ 0.333333333333333, 0.287289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 129 coordinates: [ 0.666666666666667, 0.287289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 130 coordinates: [ 0.000000000000000, 0.787289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 131 coordinates: [ 0.333333333333333, 0.787289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 132 coordinates: [ 0.666666666666667, 0.787289940000000, 0.936277570000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 133 coordinates: [ 0.000000000000000, 0.212710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 134 coordinates: [ 0.333333333333333, 0.212710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 135 coordinates: [ 0.666666666666667, 0.212710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 136 coordinates: [ 0.000000000000000, 0.712710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 137 coordinates: [ 0.333333333333333, 0.712710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 138 coordinates: [ 0.666666666666667, 0.712710060000000, 0.186277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 139 coordinates: [ 0.000000000000000, 0.212710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 140 coordinates: [ 0.333333333333333, 0.212710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 141 coordinates: [ 0.666666666666667, 0.212710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 142 coordinates: [ 0.000000000000000, 0.712710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 143 coordinates: [ 0.333333333333333, 0.712710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 144 coordinates: [ 0.666666666666667, 0.712710060000000, 0.686277570000000 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Hg) - [ 2.134868130000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.619847310000000, -0.275135170000000 ] - [ 0.000000000000000, 0.383262160000000, 1.529839300000000 ]- # 2 (Hg) - [ 2.134868130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.619847310000000, 0.275135170000000 ] - [ -0.000000000000000, -0.383262160000000, 1.529839300000000 ]- # 3 (I) - [ -1.214508710000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.240072650000000, -0.406303730000000 ] - [ -0.000000000000000, -0.127246390000000, -0.295174600000000 ]- # 4 (I) - [ -1.214508710000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.240072650000000, 0.406303730000000 ] - [ 0.000000000000000, 0.127246390000000, -0.295174600000000 ]- # 5 (Br) - [ -0.920359420000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.379774650000000, 0.250206590000000 ] - [ -0.000000000000000, -0.136259870000000, -1.234664690000000 ]- # 6 (Br) - [ -0.920359420000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.379774650000000, -0.250206590000000 ] - [ 0.000000000000000, 0.136259870000000, -1.234664690000000 ]dielectric_constant: - [ 4.674982040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.933462630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.202571150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0080666300000000, 0.0048446400000000, -0.0007408700000000 ] - [ 0.0028182300000000, 0.0049971000000000, -0.0009075100000000 ] - [ 0.0027898500000000, 0.0046456100000000, -0.0004912200000000 ] - [ -0.0003477500000000, 0.0048217600000000, -0.0007037800000000 ] - [ 0.0001213700000000, 0.0046962100000000, -0.0006685600000000 ] - [ 0.0001171000000000, 0.0049441500000000, -0.0007279700000000 ] - [ -0.0000039900000000, 0.0048226900000000, -0.0007037600000000 ] - [ 0.0000066700000000, 0.0048131200000000, -0.0006860500000000 ] - [ -0.0000029600000000, 0.0048284800000000, -0.0007109000000000 ] - [ -0.0000121200000000, 0.0048225800000000, -0.0007038400000000 ] - [ 0.0000100700000000, 0.0048206000000000, -0.0006834400000000 ] - [ 0.0000003900000000, 0.0048209900000000, -0.0007134800000000 ] - [ -0.0002399600000000, -0.0048188200000000, -0.0007075300000000 ] - [ 0.0001271400000000, -0.0048048500000000, -0.0005601800000000 ] - [ 0.0001190400000000, -0.0048358600000000, -0.0008358600000000 ] - [ -0.0000558900000000, -0.0048239300000000, -0.0007029100000000 ] - [ 0.0000031100000000, -0.0050526800000000, -0.0004607200000000 ] - [ -0.0000054800000000, -0.0045911900000000, -0.0009344500000000 ] - [ -0.0002399300000000, -0.0048254500000000, -0.0007038600000000 ] - [ 0.0001279300000000, -0.0047418300000000, -0.0008135800000000 ] - [ 0.0001182300000000, -0.0048994100000000, -0.0005846100000000 ] - [ -0.0000557800000000, -0.0048211000000000, -0.0007026100000000 ] - [ 0.0000019900000000, -0.0047040100000000, -0.0006725600000000 ] - [ -0.0000045000000000, -0.0049348200000000, -0.0007229600000000 ] - [ -0.0001749900000000, 0.0020762900000000, -0.0027746900000000 ] - [ -0.0002101100000000, 0.0075778700000000, 0.0014108300000000 ] - [ 0.0009613900000000, 0.0048240800000000, -0.0007042600000000 ] - [ -0.0001776700000000, 0.0079303600000000, 0.0009059800000000 ] - [ -0.0002074300000000, 0.0016975500000000, -0.0023288300000000 ] - [ 0.0009613900000000, 0.0048207700000000, -0.0007038000000000 ] - [ -0.0000095400000000, 0.0048247400000000, -0.0006995900000000 ] - [ -0.0000196100000000, 0.0048165700000000, -0.0006976700000000 ] - [ 0.0000292900000000, 0.0048225800000000, -0.0007037200000000 ] - [ -0.0000096200000000, 0.0048174600000000, -0.0007038600000000 ] - [ -0.0000195800000000, 0.0048242600000000, -0.0006930700000000 ] - [ 0.0000293600000000, 0.0048226700000000, -0.0007036200000000 ] - [ -0.0001204100000000, -0.0047422600000000, -0.0009905000000000 ] - [ -0.0001302200000000, -0.0048954400000000, -0.0004053700000000 ] - [ 0.0002694800000000, -0.0048217700000000, -0.0007026400000000 ] - [ -0.0000466200000000, -0.0047963700000000, -0.0008006200000000 ] - [ -0.0000615800000000, -0.0048484800000000, -0.0005982400000000 ] - [ 0.0001347600000000, -0.0048227400000000, -0.0007033200000000 ] - [ -0.0001194600000000, -0.0047609100000000, -0.0006757600000000 ] - [ -0.0001312100000000, -0.0048830000000000, -0.0007195700000000 ] - [ 0.0002695300000000, -0.0048227400000000, -0.0007045300000000 ] - [ -0.0000489400000000, -0.0051381800000000, -0.0006294200000000 ] - [ -0.0000593300000000, -0.0044997300000000, -0.0007680500000000 ] - [ 0.0001348400000000, -0.0048217900000000, -0.0007037400000000 ] - [ 0.0001598400000000, 0.0080344200000000, -0.0001322000000000 ] - [ -0.0000691200000000, 0.0080322300000000, -0.0001356200000000 ] - [ -0.0000904100000000, 0.0080391400000000, -0.0001183800000000 ] - [ 0.0000815900000000, 0.0080351900000000, -0.0001320400000000 ] - [ -0.0000291100000000, 0.0080482300000000, -0.0001173600000000 ] - [ -0.0000500100000000, 0.0080237700000000, -0.0001367500000000 ] - [ 0.0000871400000000, 0.0080335900000000, -0.0001286200000000 ] - [ -0.0000523400000000, 0.0080776800000000, -0.0000960800000000 ] - [ -0.0000728600000000, 0.0079946600000000, -0.0001577300000000 ] - [ 0.0002004700000000, 0.0080339800000000, -0.0001324400000000 ] - [ -0.0000729900000000, 0.0079604500000000, -0.0001468100000000 ] - [ -0.0000936600000000, 0.0081098600000000, -0.0001078200000000 ] - [ 0.0015543200000000, -0.0080722100000000, -0.0001885100000000 ] - [ -0.0007628500000000, -0.0083695100000000, -0.0002317200000000 ] - [ -0.0007802100000000, -0.0077056300000000, -0.0000230800000000 ] - [ 0.0007498300000000, -0.0080331200000000, -0.0001311200000000 ] - [ -0.0004364100000000, -0.0075721700000000, -0.0000272400000000 ] - [ -0.0004579300000000, -0.0084962800000000, -0.0002249500000000 ] - [ 0.0000352700000000, -0.0080348800000000, -0.0001320000000000 ] - [ -0.0000076300000000, -0.0080369200000000, -0.0001318800000000 ] - [ -0.0000279500000000, -0.0080349700000000, -0.0001222700000000 ] - [ 0.0000373100000000, -0.0080348500000000, -0.0001318500000000 ] - [ -0.0000070000000000, -0.0080335500000000, -0.0001165200000000 ] - [ -0.0000273500000000, -0.0080385100000000, -0.0001374300000000 ] - [ 0.0000275500000000, 0.0080365100000000, -0.0001056100000000 ] - [ 0.0000098300000000, 0.0080351800000000, -0.0001474800000000 ] - [ -0.0000547200000000, 0.0080346800000000, -0.0001320500000000 ] - [ 0.0000911200000000, 0.0080442800000000, -0.0001297900000000 ] - [ 0.0000709200000000, 0.0080269000000000, -0.0001251200000000 ] - [ -0.0002006000000000, 0.0080345300000000, -0.0001326300000000 ] - [ 0.0000125700000000, 0.0080800300000000, 0.0000999900000000 ] - [ -0.0000068600000000, 0.0079898900000000, -0.0003535500000000 ] - [ -0.0000784100000000, 0.0080345800000000, -0.0001322600000000 ] - [ 0.0001561600000000, 0.0080697300000000, 0.0000869200000000 ] - [ 0.0001378100000000, 0.0080027100000000, -0.0003443800000000 ] - [ -0.0000862000000000, 0.0080349700000000, -0.0001318400000000 ] - [ 0.0011636400000000, -0.0081429100000000, -0.0026782500000000 ] - [ 0.0012022700000000, -0.0079581400000000, 0.0024852600000000 ] - [ -0.0007080900000000, -0.0080337800000000, -0.0001317900000000 ] - [ 0.0003557500000000, -0.0082887300000000, -0.0001612800000000 ] - [ 0.0003412900000000, -0.0077754100000000, -0.0000933600000000 ] - [ -0.0004134800000000, -0.0080348500000000, -0.0001316500000000 ] - [ 0.0000061600000000, -0.0080388100000000, -0.0001191500000000 ] - [ -0.0000139800000000, -0.0080332000000000, -0.0001348400000000 ] - [ 0.0000082700000000, -0.0080348700000000, -0.0001320500000000 ] - [ 0.0000080200000000, -0.0080362700000000, -0.0001159700000000 ] - [ -0.0000119500000000, -0.0080356500000000, -0.0001380000000000 ] - [ 0.0000039700000000, -0.0080348300000000, -0.0001319000000000 ] - [ 0.0000582800000000, 0.0029163700000000, 0.0008261000000000 ] - [ -0.0000015200000000, 0.0029294200000000, 0.0008242200000000 ] - [ -0.0000561000000000, 0.0029059100000000, 0.0008368800000000 ] - [ 0.0000637200000000, 0.0029168300000000, 0.0008261700000000 ] - [ -0.0000049600000000, 0.0029261000000000, 0.0008089200000000 ] - [ -0.0000597000000000, 0.0029093000000000, 0.0008517000000000 ] - [ 0.0023778100000000, 0.0029634700000000, 0.0008789300000000 ] - [ -0.0007913400000000, 0.0031918300000000, 0.0012172400000000 ] - [ -0.0008424800000000, 0.0026462800000000, 0.0004474400000000 ] - [ 0.0005253000000000, 0.0029158900000000, 0.0008248100000000 ] - [ -0.0003054400000000, 0.0025836600000000, 0.0007711600000000 ] - [ -0.0003609500000000, 0.0032488500000000, 0.0008884900000000 ] - [ -0.0000545400000000, -0.0029127600000000, 0.0008370100000000 ] - [ -0.0000196300000000, -0.0029950600000000, 0.0006723900000000 ] - [ -0.0000751300000000, -0.0028411200000000, 0.0009868200000000 ] - [ 0.0000489500000000, -0.0029160100000000, 0.0008248700000000 ] - [ -0.0000108200000000, -0.0026954300000000, 0.0005313400000000 ] - [ -0.0000651500000000, -0.0031379000000000, 0.0011261700000000 ] - [ 0.0002683700000000, -0.0029154700000000, 0.0008262300000000 ] - [ -0.0000991600000000, -0.0029207400000000, 0.0008943800000000 ] - [ -0.0001534000000000, -0.0029146500000000, 0.0007671900000000 ] - [ 0.0000848300000000, -0.0029168200000000, 0.0008251900000000 ] - [ 0.0000014500000000, -0.0029140500000000, 0.0007953600000000 ] - [ -0.0000547600000000, -0.0029213500000000, 0.0008639700000000 ] - [ 0.0000037200000000, 0.0029110500000000, 0.0008468400000000 ] - [ -0.0000508200000000, 0.0029242500000000, 0.0008146700000000 ] - [ 0.0000473000000000, 0.0029166400000000, 0.0008258800000000 ] - [ 0.0000025300000000, 0.0029120700000000, 0.0008538600000000 ] - [ -0.0000519700000000, 0.0029233500000000, 0.0008072000000000 ] - [ 0.0000498900000000, 0.0029166600000000, 0.0008257800000000 ] - [ -0.0002384300000000, 0.0048765000000000, 0.0022295900000000 ] - [ -0.0002665400000000, 0.0009518800000000, -0.0006047200000000 ] - [ -0.0005155200000000, 0.0029158000000000, 0.0008268700000000 ] - [ 0.0002421600000000, 0.0027750300000000, 0.0008257300000000 ] - [ 0.0001917800000000, 0.0030553400000000, 0.0008356600000000 ] - [ -0.0002692100000000, 0.0029169600000000, 0.0008262300000000 ] - [ 0.0000023500000000, -0.0028876900000000, 0.0010923500000000 ] - [ -0.0000523300000000, -0.0029502700000000, 0.0005686300000000 ] - [ -0.0000079700000000, -0.0029169700000000, 0.0008253700000000 ] - [ 0.0000288600000000, -0.0028674800000000, 0.0009805500000000 ] - [ -0.0000249800000000, -0.0029661700000000, 0.0006800900000000 ] - [ -0.0000244600000000, -0.0029165800000000, 0.0008256700000000 ] - [ 0.0000655800000000, -0.0029452000000000, 0.0008236400000000 ] - [ 0.0000125400000000, -0.0028902300000000, 0.0008365900000000 ] - [ -0.0000772400000000, -0.0029170000000000, 0.0008266700000000 ] - [ 0.0000252500000000, -0.0027912200000000, 0.0007925600000000 ] - [ -0.0000291000000000, -0.0030452800000000, 0.0008680200000000 ] - [ 0.0000041800000000, -0.0029169200000000, 0.0008257600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0902775800000000, -0.0730970300000000 ] - [ -0.0001710500000000, 0.0028335100000000, 0.0002709800000000 ] - [ 0.0001710500000000, 0.0028335100000000, 0.0002709800000000 ] - [ 0.0000000000000000, 0.0063589300000000, -0.0006405900000000 ] - [ 0.0001261000000000, 0.0057471000000000, -0.0007550400000000 ] - [ -0.0001261000000000, 0.0057471000000000, -0.0007550400000000 ] - [ 0.0000000000000000, 0.0048131300000000, -0.0006406700000000 ] - [ 0.0000108000000000, 0.0047975500000000, -0.0006554300000000 ] - [ -0.0000108000000000, 0.0047975500000000, -0.0006554300000000 ] - [ 0.0000000000000000, 0.0048554000000000, -0.0006667200000000 ] - [ 0.0000033000000000, 0.0048501800000000, -0.0006696100000000 ] - [ -0.0000033000000000, 0.0048501800000000, -0.0006696100000000 ] - [ 0.0000000000000000, -0.0052948100000000, -0.0000633400000000 ] - [ 0.0000814100000000, -0.0048967800000000, -0.0006487100000000 ] - [ -0.0000814100000000, -0.0048967800000000, -0.0006487100000000 ] - [ 0.0000000000000000, -0.0045273300000000, -0.0008490500000000 ] - [ 0.0001183400000000, -0.0045982300000000, -0.0008182700000000 ] - [ -0.0001183400000000, -0.0045982300000000, -0.0008182700000000 ] - [ 0.0000000000000000, -0.0052981500000000, -0.0007815400000000 ] - [ 0.0000186000000000, -0.0048968800000000, -0.0008007600000000 ] - [ -0.0000186000000000, -0.0048968800000000, -0.0008007600000000 ] - [ 0.0000000000000000, -0.0045259200000000, -0.0004581300000000 ] - [ -0.0002285000000000, -0.0045971800000000, -0.0004931500000000 ] - [ 0.0002285000000000, -0.0045971800000000, -0.0004931500000000 ] - [ -0.0031175600000000, 0.0085000000000000, -0.0009782900000000 ] - [ 0.0031175600000000, 0.0085000000000000, -0.0009782900000000 ] - [ 0.0000000000000000, 0.0049736800000000, -0.0007311100000000 ] - [ 0.0027465300000000, 0.0084757400000000, -0.0012222400000000 ] - [ -0.0027465300000000, 0.0084757400000000, -0.0012222400000000 ] - [ 0.0000000000000000, 0.0049723500000000, -0.0006728400000000 ] - [ 0.0000066200000000, 0.0048379000000000, -0.0006478100000000 ] - [ -0.0000066200000000, 0.0048379000000000, -0.0006478100000000 ] - [ 0.0000000000000000, 0.0048297100000000, -0.0006708800000000 ] - [ -0.0000009600000000, 0.0048379900000000, -0.0006600300000000 ] - [ 0.0000009600000000, 0.0048379900000000, -0.0006600300000000 ] - [ 0.0000000000000000, 0.0048297000000000, -0.0006769000000000 ] - [ 0.0000641700000000, -0.0051680500000000, -0.0007685000000000 ] - [ -0.0000641700000000, -0.0051680500000000, -0.0007685000000000 ] - [ 0.0000000000000000, -0.0050225900000000, -0.0007991200000000 ] - [ -0.0003141500000000, -0.0045283100000000, -0.0004806900000000 ] - [ 0.0003141500000000, -0.0045283100000000, -0.0004806900000000 ] - [ 0.0000000000000000, -0.0046777500000000, -0.0006974600000000 ] - [ 0.0000797700000000, -0.0051695600000000, -0.0005584000000000 ] - [ -0.0000797700000000, -0.0051695600000000, -0.0005584000000000 ] - [ 0.0000000000000000, -0.0050229000000000, -0.0007749800000000 ] - [ 0.0000291900000000, -0.0045261800000000, -0.0007108000000000 ] - [ -0.0000291900000000, -0.0045261800000000, -0.0007108000000000 ] - [ 0.0000000000000000, -0.0046773100000000, -0.0006726200000000 ] - [ 0.0000000000000000, 0.0080515300000000, -0.0001066800000000 ] - [ -0.0000598300000000, 0.0080438300000000, -0.0001664400000000 ] - [ 0.0000598300000000, 0.0080438300000000, -0.0001664400000000 ] - [ 0.0000000000000000, 0.0079644900000000, -0.0001578700000000 ] - [ -0.0000418100000000, 0.0079927700000000, -0.0001304800000000 ] - [ 0.0000418100000000, 0.0079927700000000, -0.0001304800000000 ] - [ 0.0000000000000000, 0.0078417500000000, 0.0005407200000000 ] - [ 0.0000251800000000, 0.0081093000000000, 0.0000266500000000 ] - [ -0.0000251800000000, 0.0081093000000000, 0.0000266500000000 ] - [ 0.0000000000000000, 0.0078744600000000, -0.0003026200000000 ] - [ 0.0000311100000000, 0.0078886400000000, -0.0002236800000000 ] - [ -0.0000311100000000, 0.0078886400000000, -0.0002236800000000 ] - [ 0.0000000000000000, 0.0344050100000000, 0.0377664400000000 ] - [ -0.0003378500000000, -0.0075554900000000, -0.0002810500000000 ] - [ 0.0003378500000000, -0.0075554900000000, -0.0002810500000000 ] - [ 0.0000000000000000, -0.0088074200000000, -0.0000752600000000 ] - [ 0.0002782400000000, -0.0085492300000000, -0.0000754900000000 ] - [ -0.0002782400000000, -0.0085492300000000, -0.0000754900000000 ] - [ 0.0000000000000000, -0.0080261000000000, -0.0001505500000000 ] - [ 0.0000094700000000, -0.0080280100000000, -0.0001443000000000 ] - [ -0.0000094700000000, -0.0080280100000000, -0.0001443000000000 ] - [ 0.0000000000000000, -0.0080340200000000, -0.0001200600000000 ] - [ 0.0000099200000000, -0.0080321500000000, -0.0001201500000000 ] - [ -0.0000099200000000, -0.0080321500000000, -0.0001201500000000 ] - [ 0.0001462200000000, 0.0080265500000000, -0.0002305800000000 ] - [ -0.0001462200000000, 0.0080265500000000, -0.0002305800000000 ] - [ 0.0000000000000000, 0.0080166800000000, -0.0001565100000000 ] - [ -0.0000007800000000, 0.0080855400000000, -0.0000574200000000 ] - [ 0.0000007800000000, 0.0080855400000000, -0.0000574200000000 ] - [ 0.0000000000000000, 0.0080730100000000, -0.0000358800000000 ] - [ -0.0000529800000000, 0.0081258000000000, -0.0002788500000000 ] - [ 0.0000529800000000, 0.0081258000000000, -0.0002788500000000 ] - [ 0.0000000000000000, 0.0080082200000000, -0.0001183400000000 ] - [ -0.0001003400000000, 0.0080432900000000, -0.0003854700000000 ] - [ 0.0001003400000000, 0.0080432900000000, -0.0003854700000000 ] - [ 0.0000000000000000, 0.0080961900000000, -0.0001766700000000 ] - [ 0.0000470300000000, -0.0077703500000000, -0.0019564600000000 ] - [ -0.0000470300000000, -0.0077703500000000, -0.0019564600000000 ] - [ 0.0000000000000000, -0.0078992100000000, -0.0002211400000000 ] - [ 0.0002876500000000, -0.0086680400000000, 0.0001462600000000 ] - [ -0.0002876500000000, -0.0086680400000000, 0.0001462600000000 ] - [ 0.0000000000000000, -0.0082206200000000, -0.0001389200000000 ] - [ 0.0000119300000000, -0.0080300500000000, -0.0001370700000000 ] - [ -0.0000119300000000, -0.0080300500000000, -0.0001370700000000 ] - [ 0.0000000000000000, -0.0080301700000000, -0.0001583200000000 ] - [ 0.0000083400000000, -0.0080387600000000, -0.0001342400000000 ] - [ -0.0000083400000000, -0.0080387600000000, -0.0001342400000000 ] - [ 0.0000000000000000, -0.0080348400000000, -0.0001307500000000 ] - [ 0.0000000000000000, 0.0029405100000000, 0.0007610700000000 ] - [ 0.0000287700000000, 0.0029314500000000, 0.0007985900000000 ] - [ -0.0000287700000000, 0.0029314500000000, 0.0007985900000000 ] - [ 0.0000000000000000, 0.0028932400000000, 0.0008046200000000 ] - [ 0.0000303400000000, 0.0028923500000000, 0.0008144800000000 ] - [ -0.0000303400000000, 0.0028923500000000, 0.0008144800000000 ] - [ 0.0000000000000000, 0.0474824600000000, 0.0399410200000000 ] - [ 0.0004135300000000, 0.0033232200000000, 0.0005770100000000 ] - [ -0.0004135300000000, 0.0033232200000000, 0.0005770100000000 ] - [ 0.0000000000000000, 0.0020214100000000, 0.0009240900000000 ] - [ -0.0002804800000000, 0.0023857500000000, 0.0009286200000000 ] - [ 0.0002804800000000, 0.0023857500000000, 0.0009286200000000 ] - [ 0.0000000000000000, -0.0034102600000000, -0.0004029800000000 ] - [ -0.0000135400000000, -0.0029074500000000, 0.0008031000000000 ] - [ 0.0000135400000000, -0.0029074500000000, 0.0008031000000000 ] - [ 0.0000000000000000, -0.0030443800000000, 0.0009663000000000 ] - [ -0.0000423500000000, -0.0030574100000000, 0.0010057500000000 ] - [ 0.0000423500000000, -0.0030574100000000, 0.0010057500000000 ] - [ 0.0000000000000000, -0.0026828300000000, 0.0008412200000000 ] - [ -0.0000142400000000, -0.0028958100000000, 0.0008737800000000 ] - [ 0.0000142400000000, -0.0028958100000000, 0.0008737800000000 ] - [ 0.0000000000000000, -0.0029530700000000, 0.0006966500000000 ] - [ 0.0001365300000000, -0.0028868300000000, 0.0006730700000000 ] - [ -0.0001365300000000, -0.0028868300000000, 0.0006730700000000 ] - [ 0.0000233100000000, 0.0029230000000000, 0.0007762400000000 ] - [ -0.0000233100000000, 0.0029230000000000, 0.0007762400000000 ] - [ 0.0000000000000000, 0.0029099400000000, 0.0007965200000000 ] - [ 0.0000294100000000, 0.0029122100000000, 0.0007971800000000 ] - [ -0.0000294100000000, 0.0029122100000000, 0.0007971800000000 ] - [ 0.0000000000000000, 0.0029081800000000, 0.0008135200000000 ] - [ 0.0013413000000000, 0.0023589500000000, 0.0003420700000000 ] - [ -0.0013413000000000, 0.0023589500000000, 0.0003420700000000 ] - [ 0.0000000000000000, 0.0030739100000000, 0.0008748400000000 ] - [ -0.0002278700000000, 0.0021312500000000, 0.0008673800000000 ] - [ 0.0002278700000000, 0.0021312500000000, 0.0008673800000000 ] - [ 0.0000000000000000, 0.0027425200000000, 0.0007613100000000 ] - [ -0.0000319000000000, -0.0024883900000000, 0.0009311100000000 ] - [ 0.0000319000000000, -0.0024883900000000, 0.0009311100000000 ] - [ 0.0000000000000000, -0.0027756800000000, 0.0008569200000000 ] - [ 0.0000764300000000, -0.0032047600000000, 0.0006818400000000 ] - [ -0.0000764300000000, -0.0032047600000000, 0.0006818400000000 ] - [ 0.0000000000000000, -0.0030522100000000, 0.0008373800000000 ] - [ -0.0000666800000000, -0.0029038500000000, 0.0007981600000000 ] - [ 0.0000666800000000, -0.0029038500000000, 0.0007981600000000 ] - [ 0.0000000000000000, -0.0029133800000000, 0.0008853400000000 ] - [ 0.0000216800000000, -0.0030402200000000, 0.0008235600000000 ] - [ -0.0000216800000000, -0.0030402200000000, 0.0008235600000000 ] - [ 0.0000000000000000, -0.0029596600000000, 0.0007846500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0999726600000000, 0.0718459600000000 ] - [ 0.0001840300000000, 0.0068069800000000, -0.0016685100000000 ] - [ -0.0001840300000000, 0.0068069800000000, -0.0016685100000000 ] - [ 0.0000000000000000, 0.0032852900000000, -0.0007666400000000 ] - [ -0.0001182600000000, 0.0038939700000000, -0.0006415700000000 ] - [ 0.0001182600000000, 0.0038939700000000, -0.0006415700000000 ] - [ 0.0000000000000000, 0.0048315700000000, -0.0007677100000000 ] - [ -0.0000009900000000, 0.0048435300000000, -0.0007423200000000 ] - [ 0.0000009900000000, 0.0048435300000000, -0.0007423200000000 ] - [ 0.0000000000000000, 0.0047890800000000, -0.0007416900000000 ] - [ 0.0000065300000000, 0.0047907900000000, -0.0007281600000000 ] - [ -0.0000065300000000, 0.0047907900000000, -0.0007281600000000 ] - [ 0.0000000000000000, -0.0043429800000000, -0.0013491500000000 ] - [ -0.0000725700000000, -0.0047427300000000, -0.0007481200000000 ] - [ 0.0000725700000000, -0.0047427300000000, -0.0007481200000000 ] - [ 0.0000000000000000, -0.0051174000000000, -0.0005580100000000 ] - [ -0.0001088900000000, -0.0050422900000000, -0.0005785900000000 ] - [ 0.0001088900000000, -0.0050422900000000, -0.0005785900000000 ] - [ 0.0000000000000000, -0.0043463000000000, -0.0006282000000000 ] - [ -0.0000087800000000, -0.0047427700000000, -0.0005976900000000 ] - [ 0.0000087800000000, -0.0047427700000000, -0.0005976900000000 ] - [ 0.0000000000000000, -0.0051160100000000, -0.0009491500000000 ] - [ 0.0002365900000000, -0.0050413500000000, -0.0009039200000000 ] - [ -0.0002365900000000, -0.0050413500000000, -0.0009039200000000 ] - [ 0.0031189700000000, 0.0011668800000000, -0.0004023700000000 ] - [ -0.0031189700000000, 0.0011668800000000, -0.0004023700000000 ] - [ 0.0000000000000000, 0.0046722700000000, -0.0006768100000000 ] - [ -0.0027514600000000, 0.0011426600000000, -0.0001827100000000 ] - [ 0.0027514600000000, 0.0011426600000000, -0.0001827100000000 ] - [ 0.0000000000000000, 0.0046709400000000, -0.0007354400000000 ] - [ 0.0000033200000000, 0.0048030100000000, -0.0007501300000000 ] - [ -0.0000033200000000, 0.0048030100000000, -0.0007501300000000 ] - [ 0.0000000000000000, 0.0048149900000000, -0.0007374800000000 ] - [ 0.0000109200000000, 0.0048031100000000, -0.0007378200000000 ] - [ -0.0000109200000000, 0.0048031100000000, -0.0007378200000000 ] - [ 0.0000000000000000, 0.0048149700000000, -0.0007312500000000 ] - [ -0.0000543200000000, -0.0044706300000000, -0.0006285100000000 ] - [ 0.0000543200000000, -0.0044706300000000, -0.0006285100000000 ] - [ 0.0000000000000000, -0.0046206700000000, -0.0006080000000000 ] - [ 0.0003279000000000, -0.0051145000000000, -0.0009181000000000 ] - [ -0.0003279000000000, -0.0051145000000000, -0.0009181000000000 ] - [ 0.0000000000000000, -0.0049659600000000, -0.0007101500000000 ] - [ -0.0000697000000000, -0.0044721300000000, -0.0008390800000000 ] - [ 0.0000697000000000, -0.0044721300000000, -0.0008390800000000 ] - [ 0.0000000000000000, -0.0046209700000000, -0.0006340100000000 ] - [ -0.0000190100000000, -0.0051123900000000, -0.0006873100000000 ] - [ 0.0000190100000000, -0.0051123900000000, -0.0006873100000000 ] - [ 0.0000000000000000, -0.0049655200000000, -0.0007357500000000 ] - [ 0.0000000000000000, 0.0080179300000000, -0.0001569600000000 ] - [ 0.0000805700000000, 0.0080283000000000, -0.0000870000000000 ] - [ -0.0000805700000000, 0.0080283000000000, -0.0000870000000000 ] - [ 0.0000000000000000, 0.0081062000000000, -0.0001054300000000 ] - [ 0.0000623200000000, 0.0080796300000000, -0.0001229500000000 ] - [ -0.0000623200000000, 0.0080796300000000, -0.0001229500000000 ] - [ 0.0000000000000000, 0.0082237300000000, -0.0007974800000000 ] - [ -0.0000050400000000, 0.0079631400000000, -0.0002797400000000 ] - [ 0.0000050400000000, 0.0079631400000000, -0.0002797400000000 ] - [ 0.0000000000000000, 0.0081946500000000, 0.0000390400000000 ] - [ -0.0000106500000000, 0.0081828400000000, -0.0000297500000000 ] - [ 0.0000106500000000, 0.0081828400000000, -0.0000297500000000 ] - [ 0.0000000000000000, -0.0492960900000000, -0.0366607500000000 ] - [ 0.0003565800000000, -0.0085167000000000, 0.0000269400000000 ] - [ -0.0003565800000000, -0.0085167000000000, 0.0000269400000000 ] - [ 0.0000000000000000, -0.0072582600000000, -0.0001872100000000 ] - [ -0.0002578000000000, -0.0075207000000000, -0.0001771900000000 ] - [ 0.0002578000000000, -0.0075207000000000, -0.0001771900000000 ] - [ 0.0000000000000000, -0.0080434800000000, -0.0001125000000000 ] - [ 0.0000107000000000, -0.0080436600000000, -0.0001088800000000 ] - [ -0.0000107000000000, -0.0080436600000000, -0.0001088800000000 ] - [ 0.0000000000000000, -0.0080353800000000, -0.0001425900000000 ] - [ 0.0000103500000000, -0.0080396500000000, -0.0001328300000000 ] - [ -0.0000103500000000, -0.0080396500000000, -0.0001328300000000 ] - [ -0.0001279200000000, 0.0080456700000000, -0.0000218800000000 ] - [ 0.0001279200000000, 0.0080456700000000, -0.0000218800000000 ] - [ 0.0000000000000000, 0.0080532100000000, -0.0001067300000000 ] - [ 0.0000209800000000, 0.0079862600000000, -0.0001961400000000 ] - [ -0.0000209800000000, 0.0079862600000000, -0.0001961400000000 ] - [ 0.0000000000000000, 0.0079968500000000, -0.0002277800000000 ] - [ 0.0000730100000000, 0.0079461200000000, 0.0000256400000000 ] - [ -0.0000730100000000, 0.0079461200000000, 0.0000256400000000 ] - [ 0.0000000000000000, 0.0080617800000000, -0.0001453500000000 ] - [ 0.0001199400000000, 0.0080298600000000, 0.0001303500000000 ] - [ -0.0001199400000000, 0.0080298600000000, 0.0001303500000000 ] - [ 0.0000000000000000, 0.0079740000000000, -0.0000864600000000 ] - [ -0.0000507100000000, -0.0082964000000000, 0.0017419900000000 ] - [ 0.0000507100000000, -0.0082964000000000, 0.0017419900000000 ] - [ 0.0000000000000000, -0.0081696200000000, -0.0000415400000000 ] - [ -0.0002690900000000, -0.0073991700000000, -0.0003991900000000 ] - [ 0.0002690900000000, -0.0073991700000000, -0.0003991900000000 ] - [ 0.0000000000000000, -0.0078485800000000, -0.0001242100000000 ] - [ 0.0000082900000000, -0.0080417400000000, -0.0001158500000000 ] - [ -0.0000082900000000, -0.0080417400000000, -0.0001158500000000 ] - [ 0.0000000000000000, -0.0080393700000000, -0.0001049800000000 ] - [ 0.0000117100000000, -0.0080328500000000, -0.0001188500000000 ] - [ -0.0000117100000000, -0.0080328500000000, -0.0001188500000000 ] - [ 0.0000000000000000, -0.0080345100000000, -0.0001321400000000 ] - [ 0.0000000000000000, 0.0028932100000000, 0.0008910500000000 ] - [ 0.0000257500000000, 0.0029048500000000, 0.0008621700000000 ] - [ -0.0000257500000000, 0.0029048500000000, 0.0008621700000000 ] - [ 0.0000000000000000, 0.0029412300000000, 0.0008473900000000 ] - [ 0.0000243900000000, 0.0029437500000000, 0.0008461000000000 ] - [ -0.0000243900000000, 0.0029437500000000, 0.0008461000000000 ] - [ 0.0000000000000000, -0.0429429500000000, -0.0398520500000000 ] - [ -0.0003601200000000, 0.0025137400000000, 0.0010846900000000 ] - [ 0.0003601200000000, 0.0025137400000000, 0.0010846900000000 ] - [ 0.0000000000000000, 0.0038090500000000, 0.0007256300000000 ] - [ 0.0003345700000000, 0.0034479200000000, 0.0007313300000000 ] - [ -0.0003345700000000, 0.0034479200000000, 0.0007313300000000 ] - [ 0.0000000000000000, -0.0024174300000000, 0.0020721200000000 ] - [ 0.0000687200000000, -0.0029283400000000, 0.0008564200000000 ] - [ -0.0000687200000000, -0.0029283400000000, 0.0008564200000000 ] - [ 0.0000000000000000, -0.0027889300000000, 0.0006844400000000 ] - [ 0.0000969700000000, -0.0027776100000000, 0.0006537400000000 ] - [ -0.0000969700000000, -0.0027776100000000, 0.0006537400000000 ] - [ 0.0000000000000000, -0.0031490900000000, 0.0008101200000000 ] - [ 0.0000687300000000, -0.0029397200000000, 0.0007871600000000 ] - [ -0.0000687300000000, -0.0029397200000000, 0.0007871600000000 ] - [ 0.0000000000000000, -0.0028801300000000, 0.0009543000000000 ] - [ -0.0000811000000000, -0.0029485100000000, 0.0009865300000000 ] - [ 0.0000811000000000, -0.0029485100000000, 0.0009865300000000 ] - [ 0.0000312500000000, 0.0029130700000000, 0.0008847100000000 ] - [ -0.0000312500000000, 0.0029130700000000, 0.0008847100000000 ] - [ 0.0000000000000000, 0.0029240900000000, 0.0008552000000000 ] - [ 0.0000251300000000, 0.0029239700000000, 0.0008635600000000 ] - [ -0.0000251300000000, 0.0029239700000000, 0.0008635600000000 ] - [ 0.0000000000000000, 0.0029258400000000, 0.0008381300000000 ] - [ -0.0012959000000000, 0.0034694000000000, 0.0012880300000000 ] - [ 0.0012959000000000, 0.0034694000000000, 0.0012880300000000 ] - [ 0.0000000000000000, 0.0027602400000000, 0.0007773500000000 ] - [ 0.0002821400000000, 0.0037026500000000, 0.0007928500000000 ] - [ -0.0002821400000000, 0.0037026500000000, 0.0007928500000000 ] - [ 0.0000000000000000, 0.0030914300000000, 0.0008904000000000 ] - [ 0.0000874900000000, -0.0033478300000000, 0.0007267800000000 ] - [ -0.0000874900000000, -0.0033478300000000, 0.0007267800000000 ] - [ 0.0000000000000000, -0.0030578100000000, 0.0007940500000000 ] - [ -0.0000222400000000, -0.0026294000000000, 0.0009773500000000 ] - [ 0.0000222400000000, -0.0026294000000000, 0.0009773500000000 ] - [ 0.0000000000000000, -0.0027815900000000, 0.0008137500000000 ] - [ 0.0001208700000000, -0.0029315800000000, 0.0008623700000000 ] - [ -0.0001208700000000, -0.0029315800000000, 0.0008623700000000 ] - [ 0.0000000000000000, -0.0029205500000000, 0.0007670900000000 ] - [ 0.0000328700000000, -0.0027953800000000, 0.0008367600000000 ] - [ -0.0000328700000000, -0.0027953800000000, 0.0008367600000000 ] - [ 0.0000000000000000, -0.0028738100000000, 0.0008669200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0675476300000000, -0.0681454000000000 ] - [ 0.0002204700000000, 0.0057908200000000, -0.0022746400000000 ] - [ -0.0002204700000000, 0.0057908200000000, -0.0022746400000000 ] - [ 0.0000000000000000, 0.0048847200000000, -0.0014244000000000 ] - [ -0.0000212600000000, 0.0047630200000000, -0.0013835900000000 ] - [ 0.0000212600000000, 0.0047630200000000, -0.0013835900000000 ] - [ 0.0000000000000000, 0.0048855500000000, -0.0005300100000000 ] - [ -0.0000021500000000, 0.0048636300000000, -0.0005376500000000 ] - [ 0.0000021500000000, 0.0048636300000000, -0.0005376500000000 ] - [ 0.0000000000000000, 0.0048593500000000, -0.0005424700000000 ] - [ -0.0000048100000000, 0.0048494500000000, -0.0005462300000000 ] - [ 0.0000048100000000, 0.0048494500000000, -0.0005462300000000 ] - [ 0.0000000000000000, -0.0047418100000000, -0.0004494800000000 ] - [ 0.0001244600000000, -0.0047180900000000, -0.0005867600000000 ] - [ -0.0001244600000000, -0.0047180900000000, -0.0005867600000000 ] - [ 0.0000000000000000, -0.0050686300000000, -0.0005100300000000 ] - [ -0.0000152600000000, -0.0050262600000000, -0.0005574600000000 ] - [ 0.0000152600000000, -0.0050262600000000, -0.0005574600000000 ] - [ 0.0000000000000000, -0.0054635400000000, -0.0004475000000000 ] - [ -0.0001275100000000, -0.0048696700000000, -0.0005874800000000 ] - [ 0.0001275100000000, -0.0048696700000000, -0.0005874800000000 ] - [ 0.0000000000000000, -0.0046757000000000, -0.0005099200000000 ] - [ -0.0002277100000000, -0.0046996000000000, -0.0005572800000000 ] - [ 0.0002277100000000, -0.0046996000000000, -0.0005572800000000 ] - [ -0.0015982100000000, 0.0042999400000000, -0.0039255300000000 ] - [ 0.0015982100000000, 0.0042999400000000, -0.0039255300000000 ] - [ 0.0000000000000000, 0.0048540900000000, -0.0011653000000000 ] - [ 0.0021108700000000, 0.0045326900000000, -0.0039446100000000 ] - [ -0.0021108700000000, 0.0045326900000000, -0.0039446100000000 ] - [ 0.0000000000000000, 0.0047938800000000, -0.0011656500000000 ] - [ 0.0000156200000000, 0.0048590100000000, -0.0005344800000000 ] - [ -0.0000156200000000, 0.0048590100000000, -0.0005344800000000 ] - [ 0.0000000000000000, 0.0048492200000000, -0.0005509900000000 ] - [ 0.0000111800000000, 0.0048713000000000, -0.0005343800000000 ] - [ -0.0000111800000000, 0.0048713000000000, -0.0005343800000000 ] - [ 0.0000000000000000, 0.0048552400000000, -0.0005508600000000 ] - [ -0.0000117500000000, -0.0049601000000000, -0.0003722000000000 ] - [ 0.0000117500000000, -0.0049601000000000, -0.0003722000000000 ] - [ 0.0000000000000000, -0.0047512500000000, -0.0006053000000000 ] - [ -0.0000570900000000, -0.0048098300000000, -0.0006145400000000 ] - [ 0.0000570900000000, -0.0048098300000000, -0.0006145400000000 ] - [ 0.0000000000000000, -0.0048536300000000, -0.0006426400000000 ] - [ 0.0003019400000000, -0.0047521200000000, -0.0003728400000000 ] - [ -0.0003019400000000, -0.0047521200000000, -0.0003728400000000 ] - [ 0.0000000000000000, -0.0047267100000000, -0.0006061600000000 ] - [ 0.0001113100000000, -0.0050380200000000, -0.0006136700000000 ] - [ -0.0001113100000000, -0.0050380200000000, -0.0006136700000000 ] - [ 0.0000000000000000, -0.0048277800000000, -0.0006428400000000 ] - [ 0.0000000000000000, 0.0079977900000000, -0.0001892100000000 ] - [ -0.0000706500000000, 0.0080021600000000, -0.0001842200000000 ] - [ 0.0000706500000000, 0.0080021600000000, -0.0001842200000000 ] - [ 0.0000000000000000, 0.0080423100000000, -0.0001279600000000 ] - [ 0.0000097700000000, 0.0080428200000000, -0.0001206900000000 ] - [ -0.0000097700000000, 0.0080428200000000, -0.0001206900000000 ] - [ 0.0000000000000000, 0.0080929200000000, 0.0003124700000000 ] - [ 0.0000697400000000, 0.0080654400000000, -0.0002185300000000 ] - [ -0.0000697400000000, 0.0080654400000000, -0.0002185300000000 ] - [ 0.0000000000000000, 0.0080504200000000, -0.0001531900000000 ] - [ 0.0000983700000000, 0.0080101900000000, -0.0001375200000000 ] - [ -0.0000983700000000, 0.0080101900000000, -0.0001375200000000 ] - [ 0.0000000000000000, 0.0295621400000000, 0.0345894200000000 ] - [ 0.0000152900000000, -0.0083430800000000, 0.0003180400000000 ] - [ -0.0000152900000000, -0.0083430800000000, 0.0003180400000000 ] - [ 0.0000000000000000, -0.0078305400000000, 0.0000490800000000 ] - [ -0.0001194200000000, -0.0078699900000000, 0.0000760800000000 ] - [ 0.0001194200000000, -0.0078699900000000, 0.0000760800000000 ] - [ 0.0000000000000000, -0.0080190900000000, -0.0001552500000000 ] - [ 0.0000188400000000, -0.0080215300000000, -0.0001660700000000 ] - [ -0.0000188400000000, -0.0080215300000000, -0.0001660700000000 ] - [ 0.0000000000000000, -0.0080260600000000, -0.0001556600000000 ] - [ 0.0000175000000000, -0.0080225000000000, -0.0001521300000000 ] - [ -0.0000175000000000, -0.0080225000000000, -0.0001521300000000 ] - [ 0.0000502400000000, 0.0080053200000000, -0.0001461300000000 ] - [ -0.0000502400000000, 0.0080053200000000, -0.0001461300000000 ] - [ 0.0000000000000000, 0.0080142000000000, -0.0001371600000000 ] - [ 0.0000326700000000, 0.0080279900000000, -0.0001705300000000 ] - [ -0.0000326700000000, 0.0080279900000000, -0.0001705300000000 ] - [ 0.0000000000000000, 0.0080097100000000, -0.0002121100000000 ] - [ -0.0001436300000000, 0.0081434400000000, 0.0000043600000000 ] - [ 0.0001436300000000, 0.0081434400000000, 0.0000043600000000 ] - [ 0.0000000000000000, 0.0080535200000000, -0.0001698100000000 ] - [ -0.0000178800000000, 0.0080246700000000, -0.0002449300000000 ] - [ 0.0000178800000000, 0.0080246700000000, -0.0002449300000000 ] - [ 0.0000000000000000, 0.0080090600000000, -0.0001390800000000 ] - [ -0.0008456500000000, -0.0085795300000000, 0.0023859600000000 ] - [ 0.0008456500000000, -0.0085795300000000, 0.0023859600000000 ] - [ 0.0000000000000000, -0.0080843100000000, 0.0001052900000000 ] - [ 0.0004458100000000, -0.0086564500000000, 0.0000781300000000 ] - [ -0.0004458100000000, -0.0086564500000000, 0.0000781300000000 ] - [ 0.0000000000000000, -0.0080517000000000, -0.0000237300000000 ] - [ 0.0000018100000000, -0.0080232700000000, -0.0001458500000000 ] - [ -0.0000018100000000, -0.0080232700000000, -0.0001458500000000 ] - [ 0.0000000000000000, -0.0080216100000000, -0.0001686000000000 ] - [ 0.0000016700000000, -0.0080219800000000, -0.0001632600000000 ] - [ -0.0000016700000000, -0.0080219800000000, -0.0001632600000000 ] - [ 0.0000000000000000, -0.0080188200000000, -0.0001643900000000 ] - [ 0.0000000000000000, 0.0028968600000000, 0.0006817200000000 ] - [ 0.0000332800000000, 0.0028987700000000, 0.0007021800000000 ] - [ -0.0000332800000000, 0.0028987700000000, 0.0007021800000000 ] - [ 0.0000000000000000, 0.0029069000000000, 0.0006932000000000 ] - [ 0.0000334300000000, 0.0029046900000000, 0.0007035300000000 ] - [ -0.0000334300000000, 0.0029046900000000, 0.0007035300000000 ] - [ 0.0000000000000000, 0.0370535900000000, 0.0361957900000000 ] - [ -0.0000405900000000, 0.0028221200000000, 0.0015214200000000 ] - [ 0.0000405900000000, 0.0028221200000000, 0.0015214200000000 ] - [ 0.0000000000000000, 0.0031072900000000, 0.0011971600000000 ] - [ 0.0001303800000000, 0.0031096400000000, 0.0011323900000000 ] - [ -0.0001303800000000, 0.0031096400000000, 0.0011323900000000 ] - [ 0.0000000000000000, -0.0027191700000000, 0.0008515500000000 ] - [ -0.0000016200000000, -0.0029348000000000, 0.0008178600000000 ] - [ 0.0000016200000000, -0.0029348000000000, 0.0008178600000000 ] - [ 0.0000000000000000, -0.0027205900000000, 0.0007182000000000 ] - [ 0.0000232500000000, -0.0027138400000000, 0.0006894800000000 ] - [ -0.0000232500000000, -0.0027138400000000, 0.0006894800000000 ] - [ 0.0000000000000000, -0.0027328300000000, 0.0006393000000000 ] - [ 0.0000977500000000, -0.0029234800000000, 0.0007454800000000 ] - [ -0.0000977500000000, -0.0029234800000000, 0.0007454800000000 ] - [ 0.0000000000000000, -0.0029754200000000, 0.0006911200000000 ] - [ 0.0001310200000000, -0.0029291700000000, 0.0006945000000000 ] - [ -0.0001310200000000, -0.0029291700000000, 0.0006945000000000 ] - [ 0.0000196500000000, 0.0028964900000000, 0.0007040500000000 ] - [ -0.0000196500000000, 0.0028964900000000, 0.0007040500000000 ] - [ 0.0000000000000000, 0.0028918500000000, 0.0007030600000000 ] - [ 0.0000232100000000, 0.0029096000000000, 0.0006896800000000 ] - [ -0.0000232100000000, 0.0029096000000000, 0.0006896800000000 ] - [ 0.0000000000000000, 0.0029085400000000, 0.0007062300000000 ] - [ -0.0004349000000000, 0.0042439300000000, 0.0029734000000000 ] - [ 0.0004349000000000, 0.0042439300000000, 0.0029734000000000 ] - [ 0.0000000000000000, 0.0029114700000000, 0.0011164900000000 ] - [ -0.0003857900000000, 0.0024382000000000, 0.0011685200000000 ] - [ 0.0003857900000000, 0.0024382000000000, 0.0011685200000000 ] - [ 0.0000000000000000, 0.0029470300000000, 0.0010532500000000 ] - [ 0.0000650200000000, -0.0027869600000000, 0.0006404800000000 ] - [ -0.0000650200000000, -0.0027869600000000, 0.0006404800000000 ] - [ 0.0000000000000000, -0.0029527600000000, 0.0008236700000000 ] - [ 0.0000430900000000, -0.0028435100000000, 0.0008389400000000 ] - [ -0.0000430900000000, -0.0028435100000000, 0.0008389400000000 ] - [ 0.0000000000000000, -0.0028347100000000, 0.0008068000000000 ] - [ -0.0001817100000000, -0.0029369200000000, 0.0005967700000000 ] - [ 0.0001817100000000, -0.0029369200000000, 0.0005967700000000 ] - [ 0.0000000000000000, -0.0029113200000000, 0.0007176100000000 ] - [ -0.0000039400000000, -0.0028690800000000, 0.0007442900000000 ] - [ 0.0000039400000000, -0.0028690800000000, 0.0007442900000000 ] - [ 0.0000000000000000, -0.0029330500000000, 0.0007690100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0773863100000000, 0.0669520800000000 ] - [ -0.0002064400000000, 0.0038515500000000, 0.0008745200000000 ] - [ 0.0002064400000000, 0.0038515500000000, 0.0008745200000000 ] - [ 0.0000000000000000, 0.0047583800000000, 0.0000160600000000 ] - [ 0.0000275500000000, 0.0048766300000000, -0.0000141700000000 ] - [ -0.0000275500000000, 0.0048766300000000, -0.0000141700000000 ] - [ 0.0000000000000000, 0.0047585700000000, -0.0008793000000000 ] - [ 0.0000119900000000, 0.0047769300000000, -0.0008602800000000 ] - [ -0.0000119900000000, 0.0047769300000000, -0.0008602800000000 ] - [ 0.0000000000000000, 0.0047845800000000, -0.0008661300000000 ] - [ 0.0000146800000000, 0.0047909600000000, -0.0008517500000000 ] - [ -0.0000146800000000, 0.0047909600000000, -0.0008517500000000 ] - [ 0.0000000000000000, -0.0048951100000000, -0.0009644100000000 ] - [ -0.0001152400000000, -0.0049211500000000, -0.0008102700000000 ] - [ 0.0001152400000000, -0.0049211500000000, -0.0008102700000000 ] - [ 0.0000000000000000, -0.0045776500000000, -0.0008971400000000 ] - [ 0.0000245100000000, -0.0046155100000000, -0.0008397000000000 ] - [ -0.0000245100000000, -0.0046155100000000, -0.0008397000000000 ] - [ 0.0000000000000000, -0.0041777200000000, -0.0009624800000000 ] - [ 0.0001376000000000, -0.0047701800000000, -0.0008110100000000 ] - [ -0.0001376000000000, -0.0047701800000000, -0.0008110100000000 ] - [ 0.0000000000000000, -0.0049668200000000, -0.0008970200000000 ] - [ 0.0002353900000000, -0.0049392800000000, -0.0008395900000000 ] - [ -0.0002353900000000, -0.0049392800000000, -0.0008395900000000 ] - [ 0.0016261400000000, 0.0053396100000000, 0.0025482100000000 ] - [ -0.0016261400000000, 0.0053396100000000, 0.0025482100000000 ] - [ 0.0000000000000000, 0.0047916200000000, -0.0002432100000000 ] - [ -0.0020850800000000, 0.0051086900000000, 0.0025290900000000 ] - [ 0.0020850800000000, 0.0051086900000000, 0.0025290900000000 ] - [ 0.0000000000000000, 0.0048482300000000, -0.0002434800000000 ] - [ -0.0000057100000000, 0.0047814100000000, -0.0008637400000000 ] - [ 0.0000057100000000, 0.0047814100000000, -0.0008637400000000 ] - [ 0.0000000000000000, 0.0047950200000000, -0.0008576200000000 ] - [ -0.0000012000000000, 0.0047691700000000, -0.0008636200000000 ] - [ 0.0000012000000000, 0.0047691700000000, -0.0008636200000000 ] - [ 0.0000000000000000, 0.0047888300000000, -0.0008574800000000 ] - [ 0.0000216100000000, -0.0046793600000000, -0.0010246600000000 ] - [ -0.0000216100000000, -0.0046793600000000, -0.0010246600000000 ] - [ 0.0000000000000000, -0.0048922400000000, -0.0008021000000000 ] - [ 0.0000710800000000, -0.0048332800000000, -0.0007852000000000 ] - [ -0.0000710800000000, -0.0048332800000000, -0.0007852000000000 ] - [ 0.0000000000000000, -0.0047905900000000, -0.0007653400000000 ] - [ -0.0002936300000000, -0.0048921800000000, -0.0010253000000000 ] - [ 0.0002936300000000, -0.0048921800000000, -0.0010253000000000 ] - [ 0.0000000000000000, -0.0049178600000000, -0.0008031200000000 ] - [ -0.0001012900000000, -0.0046005800000000, -0.0007843600000000 ] - [ 0.0001012900000000, -0.0046005800000000, -0.0007843600000000 ] - [ 0.0000000000000000, -0.0048152200000000, -0.0007655100000000 ] - [ 0.0000000000000000, 0.0080710500000000, -0.0000751000000000 ] - [ 0.0000910700000000, 0.0080693900000000, -0.0000699400000000 ] - [ -0.0000910700000000, 0.0080693900000000, -0.0000699400000000 ] - [ 0.0000000000000000, 0.0080280100000000, -0.0001355300000000 ] - [ 0.0000108900000000, 0.0080292600000000, -0.0001330900000000 ] - [ -0.0000108900000000, 0.0080292600000000, -0.0001330900000000 ] - [ 0.0000000000000000, 0.0079707000000000, -0.0005734000000000 ] - [ -0.0000495500000000, 0.0080064300000000, -0.0000354500000000 ] - [ 0.0000495500000000, 0.0080064300000000, -0.0000354500000000 ] - [ 0.0000000000000000, 0.0080180500000000, -0.0001107700000000 ] - [ -0.0000778700000000, 0.0080606300000000, -0.0001165200000000 ] - [ 0.0000778700000000, 0.0080606300000000, -0.0001165200000000 ] - [ 0.0000000000000000, -0.0444651800000000, -0.0342952900000000 ] - [ 0.0000036900000000, -0.0077308600000000, -0.0005730700000000 ] - [ -0.0000036900000000, -0.0077308600000000, -0.0005730700000000 ] - [ 0.0000000000000000, -0.0082369900000000, -0.0003118200000000 ] - [ 0.0001401500000000, -0.0081994100000000, -0.0003287700000000 ] - [ -0.0001401500000000, -0.0081994100000000, -0.0003287700000000 ] - [ 0.0000000000000000, -0.0080509700000000, -0.0001081800000000 ] - [ 0.0000012800000000, -0.0080506400000000, -0.0000874800000000 ] - [ -0.0000012800000000, -0.0080506400000000, -0.0000874800000000 ] - [ 0.0000000000000000, -0.0080437700000000, -0.0001075100000000 ] - [ 0.0000027300000000, -0.0080497200000000, -0.0001012700000000 ] - [ -0.0000027300000000, -0.0080497200000000, -0.0001012700000000 ] - [ -0.0000319800000000, 0.0080663900000000, -0.0001067100000000 ] - [ 0.0000319800000000, 0.0080663900000000, -0.0001067100000000 ] - [ 0.0000000000000000, 0.0080551500000000, -0.0001266100000000 ] - [ -0.0000124400000000, 0.0080435000000000, -0.0000836500000000 ] - [ 0.0000124400000000, 0.0080435000000000, -0.0000836500000000 ] - [ 0.0000000000000000, 0.0080596800000000, -0.0000522600000000 ] - [ 0.0001641800000000, 0.0079278800000000, -0.0002585900000000 ] - [ -0.0001641800000000, 0.0079278800000000, -0.0002585900000000 ] - [ 0.0000000000000000, 0.0080158100000000, -0.0000944300000000 ] - [ 0.0000365400000000, 0.0080482100000000, -0.0000121000000000 ] - [ -0.0000365400000000, 0.0080482100000000, -0.0000121000000000 ] - [ 0.0000000000000000, 0.0080608700000000, -0.0001243600000000 ] - [ 0.0008447000000000, -0.0075174700000000, -0.0026258900000000 ] - [ -0.0008447000000000, -0.0075174700000000, -0.0026258900000000 ] - [ 0.0000000000000000, -0.0079849900000000, -0.0003679600000000 ] - [ -0.0004285000000000, -0.0074108500000000, -0.0003323400000000 ] - [ 0.0004285000000000, -0.0074108500000000, -0.0003323400000000 ] - [ 0.0000000000000000, -0.0080181100000000, -0.0002396200000000 ] - [ 0.0000183900000000, -0.0080489500000000, -0.0001075600000000 ] - [ -0.0000183900000000, -0.0080489500000000, -0.0001075600000000 ] - [ 0.0000000000000000, -0.0080483500000000, -0.0000952300000000 ] - [ 0.0000184100000000, -0.0080501400000000, -0.0000902900000000 ] - [ -0.0000184100000000, -0.0080501400000000, -0.0000902900000000 ] - [ 0.0000000000000000, -0.0080510100000000, -0.0000988900000000 ] - [ 0.0000000000000000, 0.0029359300000000, 0.0009701000000000 ] - [ 0.0000211900000000, 0.0029365400000000, 0.0009580900000000 ] - [ -0.0000211900000000, 0.0029365400000000, 0.0009580900000000 ] - [ 0.0000000000000000, 0.0029267100000000, 0.0009583700000000 ] - [ 0.0000212900000000, 0.0029306600000000, 0.0009567800000000 ] - [ -0.0000212900000000, 0.0029306600000000, 0.0009567800000000 ] - [ 0.0000000000000000, -0.0325306800000000, -0.0352642700000000 ] - [ 0.0000939900000000, 0.0030142800000000, 0.0001417400000000 ] - [ -0.0000939900000000, 0.0030142800000000, 0.0001417400000000 ] - [ 0.0000000000000000, 0.0027249100000000, 0.0004527100000000 ] - [ -0.0000750400000000, 0.0027239100000000, 0.0005268600000000 ] - [ 0.0000750400000000, 0.0027239100000000, 0.0005268600000000 ] - [ 0.0000000000000000, -0.0031066600000000, 0.0008202300000000 ] - [ 0.0000568300000000, -0.0029015500000000, 0.0008416200000000 ] - [ -0.0000568300000000, -0.0029015500000000, 0.0008416200000000 ] - [ 0.0000000000000000, -0.0031120500000000, 0.0009323400000000 ] - [ 0.0000316200000000, -0.0031207300000000, 0.0009697800000000 ] - [ -0.0000316200000000, -0.0031207300000000, 0.0009697800000000 ] - [ 0.0000000000000000, -0.0031004400000000, 0.0010117200000000 ] - [ -0.0000433100000000, -0.0029123200000000, 0.0009150800000000 ] - [ 0.0000433100000000, -0.0029123200000000, 0.0009150800000000 ] - [ 0.0000000000000000, -0.0028575600000000, 0.0009595200000000 ] - [ -0.0000754100000000, -0.0029060700000000, 0.0009645100000000 ] - [ 0.0000754100000000, -0.0029060700000000, 0.0009645100000000 ] - [ 0.0000349800000000, 0.0029386400000000, 0.0009565900000000 ] - [ -0.0000349800000000, 0.0029386400000000, 0.0009565900000000 ] - [ 0.0000000000000000, 0.0029413500000000, 0.0009484300000000 ] - [ 0.0000313300000000, 0.0029258600000000, 0.0009705900000000 ] - [ -0.0000313300000000, 0.0029258600000000, 0.0009705900000000 ] - [ 0.0000000000000000, 0.0029248300000000, 0.0009451800000000 ] - [ 0.0004864400000000, 0.0015916200000000, -0.0013275500000000 ] - [ -0.0004864400000000, 0.0015916200000000, -0.0013275500000000 ] - [ 0.0000000000000000, 0.0029216200000000, 0.0005352700000000 ] - [ 0.0004379700000000, 0.0033924400000000, 0.0004906800000000 ] - [ -0.0004379700000000, 0.0033924400000000, 0.0004906800000000 ] - [ 0.0000000000000000, 0.0028865300000000, 0.0005983300000000 ] - [ -0.0000091100000000, -0.0030491700000000, 0.0010172000000000 ] - [ 0.0000091100000000, -0.0030491700000000, 0.0010172000000000 ] - [ 0.0000000000000000, -0.0028808800000000, 0.0008270000000000 ] - [ 0.0000111100000000, -0.0029906200000000, 0.0008211400000000 ] - [ -0.0000111100000000, -0.0029906200000000, 0.0008211400000000 ] - [ 0.0000000000000000, -0.0029989000000000, 0.0008440700000000 ] - [ 0.0002370300000000, -0.0028983000000000, 0.0010643800000000 ] - [ -0.0002370300000000, -0.0028983000000000, 0.0010643800000000 ] - [ 0.0000000000000000, -0.0029228000000000, 0.0009345000000000 ] - [ 0.0000584500000000, -0.0029670300000000, 0.0009158300000000 ] - [ -0.0000584500000000, -0.0029670300000000, 0.0009158300000000 ] - [ 0.0000000000000000, -0.0029006600000000, 0.0008821200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001491600000000, 0.0048221000000000, -0.0007040000000000 ] - [ -0.0000703200000000, 0.0048888800000000, -0.0006127500000000 ] - [ -0.0000802900000000, 0.0047517800000000, -0.0007847500000000 ] - [ 0.0000712100000000, 0.0048221300000000, -0.0007042500000000 ] - [ -0.0000295600000000, 0.0048705900000000, -0.0006929800000000 ] - [ -0.0000396800000000, 0.0047703100000000, -0.0007049000000000 ] - [ 0.0000773300000000, 0.0048172200000000, -0.0007059600000000 ] - [ -0.0000518000000000, 0.0048031100000000, -0.0007523300000000 ] - [ -0.0000616100000000, 0.0048367900000000, -0.0006434000000000 ] - [ 0.0001896400000000, 0.0048231400000000, -0.0007034400000000 ] - [ -0.0000728200000000, 0.0047983200000000, -0.0007809800000000 ] - [ -0.0000818200000000, 0.0048436100000000, -0.0006156700000000 ] - [ 0.0015441500000000, -0.0049153000000000, -0.0006187700000000 ] - [ -0.0007609700000000, -0.0051673800000000, -0.0006996800000000 ] - [ -0.0007724400000000, -0.0044766200000000, -0.0006982500000000 ] - [ 0.0007406400000000, -0.0048217200000000, -0.0007025400000000 ] - [ -0.0004364800000000, -0.0045497600000000, -0.0005631300000000 ] - [ -0.0004470900000000, -0.0050898900000000, -0.0008339400000000 ] - [ 0.0000252800000000, -0.0048219400000000, -0.0007041700000000 ] - [ -0.0000071900000000, -0.0048190600000000, -0.0007022700000000 ] - [ -0.0000169200000000, -0.0048212500000000, -0.0006952900000000 ] - [ 0.0000269700000000, -0.0048217700000000, -0.0007041400000000 ] - [ -0.0000076400000000, -0.0048184800000000, -0.0007009900000000 ] - [ -0.0000175000000000, -0.0048216100000000, -0.0006966200000000 ] - [ 0.0000911800000000, 0.0048291800000000, -0.0007159500000000 ] - [ 0.0000811900000000, 0.0048107600000000, -0.0006816900000000 ] - [ -0.0002109100000000, 0.0048218000000000, -0.0007039300000000 ] - [ 0.0000288100000000, 0.0046815900000000, -0.0007346700000000 ] - [ 0.0000190100000000, 0.0049591900000000, -0.0006630700000000 ] - [ -0.0000651800000000, 0.0048222800000000, -0.0007041200000000 ] - [ 0.0001567600000000, 0.0049285900000000, -0.0006646900000000 ] - [ 0.0001475000000000, 0.0047115400000000, -0.0007295300000000 ] - [ -0.0000965000000000, 0.0048218200000000, -0.0007036000000000 ] - [ 0.0000156500000000, 0.0048828600000000, -0.0005407400000000 ] - [ 0.0000004300000000, 0.0047608100000000, -0.0008586700000000 ] - [ -0.0000888300000000, 0.0048221200000000, -0.0007035800000000 ] - [ 0.0011507600000000, -0.0048055600000000, 0.0001118700000000 ] - [ 0.0012258700000000, -0.0049079100000000, -0.0015896700000000 ] - [ -0.0007177700000000, -0.0048204900000000, -0.0007020700000000 ] - [ 0.0003584700000000, -0.0045372400000000, -0.0011302800000000 ] - [ 0.0003500700000000, -0.0050978500000000, -0.0002670000000000 ] - [ -0.0004231900000000, -0.0048215900000000, -0.0007037800000000 ] - [ 0.0000062400000000, -0.0048165300000000, -0.0006854500000000 ] - [ -0.0000036700000000, -0.0048235000000000, -0.0007123500000000 ] - [ -0.0000018300000000, -0.0048218300000000, -0.0007039900000000 ] - [ 0.0000083400000000, -0.0048201300000000, -0.0006850000000000 ] - [ -0.0000016400000000, -0.0048200700000000, -0.0007125300000000 ] - [ -0.0000058500000000, -0.0048219300000000, -0.0007039800000000 ] - [ -0.0156618100000000, 0.0081908300000000, -0.0001101900000000 ] - [ 0.0012914700000000, 0.0079929800000000, -0.0001911400000000 ] - [ 0.0012409600000000, 0.0080782500000000, -0.0000625100000000 ] - [ -0.0002127000000000, 0.0080340400000000, -0.0001320700000000 ] - [ 0.0003871300000000, 0.0080512500000000, -0.0002323500000000 ] - [ 0.0003659300000000, 0.0080209100000000, -0.0000212900000000 ] - [ 0.0000098000000000, 0.0080346700000000, -0.0001317200000000 ] - [ 0.0000062800000000, 0.0080376400000000, -0.0001154300000000 ] - [ -0.0000139000000000, 0.0080339600000000, -0.0001381800000000 ] - [ 0.0000085300000000, 0.0080347000000000, -0.0001316500000000 ] - [ 0.0000075700000000, 0.0080379000000000, -0.0001229600000000 ] - [ -0.0000126800000000, 0.0080339900000000, -0.0001305200000000 ] - [ -0.0000784200000000, -0.0080347800000000, -0.0001320000000000 ] - [ 0.0001004000000000, -0.0080056300000000, -0.0002693200000000 ] - [ 0.0000799500000000, -0.0080662800000000, 0.0000160000000000 ] - [ -0.0000698500000000, -0.0080349300000000, -0.0001316400000000 ] - [ 0.0000537500000000, -0.0080623600000000, -0.0000759500000000 ] - [ 0.0000335300000000, -0.0080099400000000, -0.0001770900000000 ] - [ -0.0000784300000000, -0.0080348000000000, -0.0001319200000000 ] - [ 0.0001004400000000, -0.0080591300000000, -0.0000691500000000 ] - [ 0.0000798300000000, -0.0080129200000000, -0.0001840100000000 ] - [ -0.0000699100000000, -0.0080353100000000, -0.0001313500000000 ] - [ 0.0000541200000000, -0.0080408600000000, -0.0001050200000000 ] - [ 0.0000332700000000, -0.0080315200000000, -0.0001479700000000 ] - [ 0.0012616300000000, 0.0059125500000000, -0.0002556800000000 ] - [ 0.0012292700000000, 0.0101599200000000, -0.0000036600000000 ] - [ 0.0002077700000000, 0.0080346600000000, -0.0001317200000000 ] - [ 0.0012536800000000, 0.0116225500000000, -0.0005398400000000 ] - [ 0.0012373500000000, 0.0044170300000000, 0.0002979600000000 ] - [ 0.0002078300000000, 0.0080337300000000, -0.0001317700000000 ] - [ -0.0000043100000000, 0.0080362600000000, -0.0001230600000000 ] - [ -0.0000245300000000, 0.0080356800000000, -0.0001304600000000 ] - [ 0.0000322100000000, 0.0080348400000000, -0.0001317700000000 ] - [ -0.0000042800000000, 0.0080372400000000, -0.0001251100000000 ] - [ -0.0000244500000000, 0.0080346300000000, -0.0001283100000000 ] - [ 0.0000320700000000, 0.0080347400000000, -0.0001315700000000 ] - [ 0.0000011600000000, -0.0080985000000000, -0.0002646200000000 ] - [ -0.0000190500000000, -0.0079724500000000, 0.0000120300000000 ] - [ 0.0000818500000000, -0.0080348300000000, -0.0001315000000000 ] - [ -0.0000462500000000, -0.0080275200000000, -0.0001571500000000 ] - [ -0.0000669000000000, -0.0080443900000000, -0.0000954200000000 ] - [ 0.0000932300000000, -0.0080347300000000, -0.0001314600000000 ] - [ -0.0000000500000000, -0.0080405800000000, -0.0001486200000000 ] - [ -0.0000177100000000, -0.0080313900000000, -0.0001029800000000 ] - [ 0.0000818800000000, -0.0080348900000000, -0.0001316900000000 ] - [ -0.0000465900000000, -0.0080830100000000, -0.0001410600000000 ] - [ -0.0000665900000000, -0.0079882100000000, -0.0001121300000000 ] - [ 0.0000932100000000, -0.0080347900000000, -0.0001317100000000 ] - [ 0.0002862800000000, 0.0029140800000000, 0.0008389800000000 ] - [ 0.0000010000000000, 0.0029231900000000, 0.0009032200000000 ] - [ -0.0000536000000000, 0.0029127500000000, 0.0007564400000000 ] - [ 0.0000114400000000, 0.0029162700000000, 0.0008253400000000 ] - [ 0.0000351800000000, 0.0029477100000000, 0.0009031100000000 ] - [ -0.0000198600000000, 0.0028868300000000, 0.0007563000000000 ] - [ -0.0000474100000000, 0.0029164400000000, 0.0008259900000000 ] - [ 0.0000469900000000, 0.0029194100000000, 0.0008138700000000 ] - [ -0.0000074800000000, 0.0029154100000000, 0.0008467700000000 ] - [ 0.0000289400000000, 0.0029165400000000, 0.0008259600000000 ] - [ 0.0000112800000000, 0.0029056100000000, 0.0008296000000000 ] - [ -0.0000431700000000, 0.0029298100000000, 0.0008313300000000 ] - [ -0.0013929200000000, -0.0029068900000000, 0.0008154200000000 ] - [ 0.0001750100000000, -0.0027805400000000, 0.0007847000000000 ] - [ 0.0001211300000000, -0.0030545500000000, 0.0008766200000000 ] - [ -0.0003043300000000, -0.0029147600000000, 0.0008263400000000 ] - [ 0.0004494600000000, -0.0032876400000000, 0.0007103000000000 ] - [ 0.0003945700000000, -0.0025485500000000, 0.0009500600000000 ] - [ 0.0000494100000000, -0.0029168400000000, 0.0008261300000000 ] - [ 0.0000013000000000, -0.0029135600000000, 0.0008436900000000 ] - [ -0.0000533300000000, -0.0029218100000000, 0.0008167800000000 ] - [ 0.0000498500000000, -0.0029165600000000, 0.0008259800000000 ] - [ 0.0000021600000000, -0.0029145900000000, 0.0008476300000000 ] - [ -0.0000524500000000, -0.0029210200000000, 0.0008128700000000 ] - [ 0.0001969300000000, 0.0025243500000000, 0.0003096500000000 ] - [ 0.0001459300000000, 0.0033185800000000, 0.0013592000000000 ] - [ 0.0000750500000000, 0.0029168400000000, 0.0008256900000000 ] - [ -0.0000325500000000, 0.0030183200000000, 0.0005184200000000 ] - [ -0.0000864100000000, 0.0028153200000000, 0.0011427500000000 ] - [ 0.0000939900000000, 0.0029164700000000, 0.0008257400000000 ] - [ -0.0000407400000000, 0.0029080200000000, 0.0008383900000000 ] - [ -0.0000954500000000, 0.0029276400000000, 0.0008223700000000 ] - [ 0.0001532400000000, 0.0029167700000000, 0.0008259400000000 ] - [ -0.0000185700000000, 0.0029777900000000, 0.0008644400000000 ] - [ -0.0000732600000000, 0.0028572100000000, 0.0007961800000000 ] - [ 0.0000919800000000, 0.0029164600000000, 0.0008258700000000 ] - [ 0.0022961900000000, -0.0039698700000000, 0.0052754400000000 ] - [ 0.0022423800000000, -0.0018397300000000, -0.0036631400000000 ] - [ 0.0003041000000000, -0.0029159500000000, 0.0008249200000000 ] - [ -0.0000979600000000, -0.0029090300000000, 0.0008746900000000 ] - [ -0.0001529300000000, -0.0029268600000000, 0.0007853600000000 ] - [ 0.0002702100000000, -0.0029169500000000, 0.0008258100000000 ] - [ -0.0000032100000000, -0.0029271200000000, 0.0008204400000000 ] - [ -0.0000578800000000, -0.0029081300000000, 0.0008404500000000 ] - [ 0.0000579800000000, -0.0029169400000000, 0.0008259300000000 ] - [ -0.0000029600000000, -0.0029255200000000, 0.0008161100000000 ] - [ -0.0000575300000000, -0.0029100000000000, 0.0008445200000000 ] - [ 0.0000590900000000, -0.0029167500000000, 0.0008257800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0048384800000000, -0.0007408100000000 ] - [ 0.0000096600000000, 0.0048274200000000, -0.0007323400000000 ] - [ -0.0000096600000000, 0.0048274200000000, -0.0007323400000000 ] - [ 0.0000000000000000, 0.0047506500000000, -0.0006967500000000 ] - [ -0.0000064600000000, 0.0047771100000000, -0.0006916400000000 ] - [ 0.0000064600000000, 0.0047771100000000, -0.0006916400000000 ] - [ 0.0000000000000000, 0.0046277600000000, -0.0006424400000000 ] - [ -0.0000353900000000, 0.0048934400000000, -0.0006687700000000 ] - [ 0.0000353900000000, 0.0048934400000000, -0.0006687700000000 ] - [ 0.0000000000000000, 0.0046629200000000, -0.0006879400000000 ] - [ 0.0000807500000000, 0.0046741700000000, -0.0007239700000000 ] - [ -0.0000807500000000, 0.0046741700000000, -0.0007239700000000 ] - [ 0.0000000000000000, 0.0376057700000000, -0.0383885400000000 ] - [ -0.0003248200000000, -0.0043382800000000, -0.0003921700000000 ] - [ 0.0003248200000000, -0.0043382800000000, -0.0003921700000000 ] - [ 0.0000000000000000, -0.0055950900000000, -0.0009064000000000 ] - [ 0.0004665100000000, -0.0053338000000000, -0.0008614800000000 ] - [ -0.0004665100000000, -0.0053338000000000, -0.0008614800000000 ] - [ 0.0000000000000000, -0.0048134500000000, -0.0007201100000000 ] - [ 0.0000049600000000, -0.0048123100000000, -0.0007130600000000 ] - [ -0.0000049600000000, -0.0048123100000000, -0.0007130600000000 ] - [ 0.0000000000000000, -0.0048216000000000, -0.0007134900000000 ] - [ 0.0000085400000000, -0.0048165200000000, -0.0007123900000000 ] - [ -0.0000085400000000, -0.0048165200000000, -0.0007123900000000 ] - [ -0.0000025400000000, 0.0048706300000000, -0.0007066100000000 ] - [ 0.0000025400000000, 0.0048706300000000, -0.0007066100000000 ] - [ 0.0000000000000000, 0.0048608100000000, -0.0007293200000000 ] - [ 0.0000054200000000, 0.0048105200000000, -0.0007292500000000 ] - [ -0.0000054200000000, 0.0048105200000000, -0.0007292500000000 ] - [ 0.0000000000000000, 0.0048039300000000, -0.0007245900000000 ] - [ -0.0000268400000000, 0.0048277000000000, -0.0007094300000000 ] - [ 0.0000268400000000, 0.0048277000000000, -0.0007094300000000 ] - [ 0.0000000000000000, 0.0048840300000000, -0.0007304200000000 ] - [ -0.0000369200000000, 0.0049107000000000, -0.0005926100000000 ] - [ 0.0000369200000000, 0.0049107000000000, -0.0005926100000000 ] - [ 0.0000000000000000, 0.0047950400000000, -0.0006841100000000 ] - [ -0.0001045900000000, -0.0045593300000000, -0.0001868900000000 ] - [ 0.0001045900000000, -0.0045593300000000, -0.0001868900000000 ] - [ 0.0000000000000000, -0.0046872000000000, -0.0006547700000000 ] - [ -0.0002507000000000, -0.0054537400000000, -0.0000754200000000 ] - [ 0.0002507000000000, -0.0054537400000000, -0.0000754200000000 ] - [ 0.0000000000000000, -0.0050067500000000, -0.0006867000000000 ] - [ 0.0000031700000000, -0.0048143200000000, -0.0007119600000000 ] - [ -0.0000031700000000, -0.0048143200000000, -0.0007119600000000 ] - [ 0.0000000000000000, -0.0048173000000000, -0.0007177400000000 ] - [ 0.0000055900000000, -0.0048231200000000, -0.0007127100000000 ] - [ -0.0000055900000000, -0.0048231200000000, -0.0007127100000000 ] - [ 0.0000000000000000, -0.0048216800000000, -0.0007203300000000 ] - [ 0.0000000000000000, -0.0461620100000000, 0.0328624300000000 ] - [ 0.0000520800000000, 0.0078176000000000, -0.0001071300000000 ] - [ -0.0000520800000000, 0.0078176000000000, -0.0001071300000000 ] - [ 0.0000000000000000, 0.0083337200000000, -0.0000749300000000 ] - [ -0.0000025200000000, 0.0085039100000000, -0.0001167300000000 ] - [ 0.0000025200000000, 0.0085039100000000, -0.0001167300000000 ] - [ 0.0000000000000000, 0.0080334600000000, -0.0001279500000000 ] - [ 0.0000093800000000, 0.0080377600000000, -0.0001231900000000 ] - [ -0.0000093800000000, 0.0080377600000000, -0.0001231900000000 ] - [ 0.0000000000000000, 0.0080367500000000, -0.0001289600000000 ] - [ 0.0000093100000000, 0.0080354400000000, -0.0001219500000000 ] - [ -0.0000093100000000, 0.0080354400000000, -0.0001219500000000 ] - [ 0.0000000000000000, -0.0080196600000000, -0.0000678700000000 ] - [ -0.0000118300000000, -0.0080401700000000, -0.0000603000000000 ] - [ 0.0000118300000000, -0.0080401700000000, -0.0000603000000000 ] - [ 0.0000000000000000, -0.0080199500000000, -0.0001763900000000 ] - [ 0.0000065200000000, -0.0080176500000000, -0.0001495200000000 ] - [ -0.0000065200000000, -0.0080176500000000, -0.0001495200000000 ] - [ 0.0000000000000000, -0.0080198200000000, -0.0001314600000000 ] - [ 0.0000412500000000, -0.0080399200000000, -0.0000983100000000 ] - [ -0.0000412500000000, -0.0080399200000000, -0.0000983100000000 ] - [ 0.0000000000000000, -0.0080204000000000, -0.0001798400000000 ] - [ -0.0000147100000000, -0.0080178700000000, -0.0001434300000000 ] - [ 0.0000147100000000, -0.0080178700000000, -0.0001434300000000 ] - [ -0.0036120400000000, 0.0119265500000000, 0.0004481900000000 ] - [ 0.0036120400000000, 0.0119265500000000, 0.0004481900000000 ] - [ 0.0000000000000000, 0.0080566900000000, -0.0001786600000000 ] - [ 0.0021180900000000, 0.0118798600000000, -0.0005192900000000 ] - [ -0.0021180900000000, 0.0118798600000000, -0.0005192900000000 ] - [ 0.0000000000000000, 0.0080577100000000, -0.0001282200000000 ] - [ 0.0000099300000000, 0.0080383700000000, -0.0001229600000000 ] - [ -0.0000099300000000, 0.0080383700000000, -0.0001229600000000 ] - [ 0.0000000000000000, 0.0080377400000000, -0.0001345200000000 ] - [ 0.0000109100000000, 0.0080383000000000, -0.0001255100000000 ] - [ -0.0000109100000000, 0.0080383000000000, -0.0001255100000000 ] - [ 0.0000000000000000, 0.0080376700000000, -0.0001253700000000 ] - [ 0.0000066000000000, -0.0080779100000000, -0.0001405200000000 ] - [ -0.0000066000000000, -0.0080779100000000, -0.0001405200000000 ] - [ 0.0000000000000000, -0.0080290900000000, -0.0001210800000000 ] - [ -0.0000363500000000, -0.0080305700000000, -0.0002100400000000 ] - [ 0.0000363500000000, -0.0080305700000000, -0.0002100400000000 ] - [ 0.0000000000000000, -0.0080493500000000, -0.0001502200000000 ] - [ -0.0000523600000000, -0.0080775600000000, -0.0001083000000000 ] - [ 0.0000523600000000, -0.0080775600000000, -0.0001083000000000 ] - [ 0.0000000000000000, -0.0080291200000000, -0.0001498300000000 ] - [ 0.0000195500000000, -0.0080306000000000, -0.0001145700000000 ] - [ -0.0000195500000000, -0.0080306000000000, -0.0001145700000000 ] - [ 0.0000000000000000, -0.0080495900000000, -0.0000797600000000 ] - [ 0.0000000000000000, 0.0047951200000000, -0.0008444200000000 ] - [ 0.0000494900000000, 0.0028709100000000, 0.0008076900000000 ] - [ -0.0000494900000000, 0.0028709100000000, 0.0008076900000000 ] - [ 0.0000000000000000, 0.0030230300000000, 0.0008310000000000 ] - [ 0.0000067900000000, 0.0030470300000000, 0.0009091700000000 ] - [ -0.0000067900000000, 0.0030470300000000, 0.0009091700000000 ] - [ 0.0000000000000000, 0.0029090000000000, 0.0008323200000000 ] - [ 0.0000245200000000, 0.0029185100000000, 0.0008498700000000 ] - [ -0.0000245200000000, 0.0029185100000000, 0.0008498700000000 ] - [ 0.0000000000000000, 0.0029355400000000, 0.0008255600000000 ] - [ 0.0000388000000000, 0.0029197300000000, 0.0008212600000000 ] - [ -0.0000388000000000, 0.0029197300000000, 0.0008212600000000 ] - [ 0.0000000000000000, -0.0059141800000000, 0.0026238600000000 ] - [ 0.0001611400000000, -0.0029580300000000, 0.0006646900000000 ] - [ -0.0001611400000000, -0.0029580300000000, 0.0006646900000000 ] - [ 0.0000000000000000, -0.0024185000000000, 0.0012572500000000 ] - [ -0.0002754500000000, -0.0026205500000000, 0.0009659100000000 ] - [ 0.0002754500000000, -0.0026205500000000, 0.0009659100000000 ] - [ 0.0000000000000000, -0.0029169600000000, 0.0008444500000000 ] - [ 0.0000272600000000, -0.0029223600000000, 0.0008396100000000 ] - [ -0.0000272600000000, -0.0029223600000000, 0.0008396100000000 ] - [ 0.0000000000000000, -0.0029201300000000, 0.0008293600000000 ] - [ 0.0000263600000000, -0.0029207000000000, 0.0008437200000000 ] - [ -0.0000263600000000, -0.0029207000000000, 0.0008437200000000 ] - [ -0.0003065200000000, 0.0030732700000000, 0.0012858800000000 ] - [ 0.0003065200000000, 0.0030732700000000, 0.0012858800000000 ] - [ 0.0000000000000000, 0.0028680900000000, 0.0008276000000000 ] - [ 0.0000179500000000, 0.0030164600000000, 0.0005923000000000 ] - [ -0.0000179500000000, 0.0030164600000000, 0.0005923000000000 ] - [ 0.0000000000000000, 0.0029688900000000, 0.0008073600000000 ] - [ 0.0000281300000000, 0.0029128700000000, 0.0008460400000000 ] - [ -0.0000281300000000, 0.0029128700000000, 0.0008460400000000 ] - [ 0.0000000000000000, 0.0029190900000000, 0.0008571600000000 ] - [ 0.0000339100000000, 0.0029184300000000, 0.0008516400000000 ] - [ -0.0000339100000000, 0.0029184300000000, 0.0008516400000000 ] - [ 0.0000000000000000, 0.0029187800000000, 0.0008352300000000 ] - [ -0.0004187800000000, -0.0047477900000000, 0.0011644000000000 ] - [ 0.0004187800000000, -0.0047477900000000, 0.0011644000000000 ] - [ 0.0000000000000000, -0.0029919000000000, 0.0008267600000000 ] - [ 0.0000934300000000, -0.0027466600000000, 0.0008178900000000 ] - [ -0.0000934300000000, -0.0027466600000000, 0.0008178900000000 ] - [ 0.0000000000000000, -0.0028091500000000, 0.0008089900000000 ] - [ 0.0000281500000000, -0.0029261200000000, 0.0008354500000000 ] - [ -0.0000281500000000, -0.0029261200000000, 0.0008354500000000 ] - [ 0.0000000000000000, -0.0029233600000000, 0.0008342300000000 ] - [ 0.0000276800000000, -0.0029154100000000, 0.0008385600000000 ] - [ -0.0000276800000000, -0.0029154100000000, 0.0008385600000000 ] - [ 0.0000000000000000, -0.0029152300000000, 0.0008407000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0048063600000000, -0.0006676300000000 ] - [ 0.0000001900000000, 0.0048132000000000, -0.0006656000000000 ] - [ -0.0000001900000000, 0.0048132000000000, -0.0006656000000000 ] - [ 0.0000000000000000, 0.0048937900000000, -0.0007110000000000 ] - [ 0.0000158200000000, 0.0048634700000000, -0.0007057400000000 ] - [ -0.0000158200000000, 0.0048634700000000, -0.0007057400000000 ] - [ 0.0000000000000000, 0.0050109100000000, -0.0007645400000000 ] - [ 0.0000451600000000, 0.0047462100000000, -0.0007283600000000 ] - [ -0.0000451600000000, 0.0047462100000000, -0.0007283600000000 ] - [ 0.0000000000000000, 0.0049834700000000, -0.0007203800000000 ] - [ -0.0000710600000000, 0.0049676400000000, -0.0006737300000000 ] - [ 0.0000710600000000, 0.0049676400000000, -0.0006737300000000 ] - [ 0.0000000000000000, -0.0460956200000000, 0.0356438900000000 ] - [ 0.0003366000000000, -0.0052996600000000, -0.0010049900000000 ] - [ -0.0003366000000000, -0.0052996600000000, -0.0010049900000000 ] - [ 0.0000000000000000, -0.0040466200000000, -0.0004998700000000 ] - [ -0.0004604800000000, -0.0043055800000000, -0.0005323500000000 ] - [ 0.0004604800000000, -0.0043055800000000, -0.0005323500000000 ] - [ 0.0000000000000000, -0.0048305300000000, -0.0006880700000000 ] - [ 0.0000048300000000, -0.0048279700000000, -0.0006845200000000 ] - [ -0.0000048300000000, -0.0048279700000000, -0.0006845200000000 ] - [ 0.0000000000000000, -0.0048222000000000, -0.0006947500000000 ] - [ 0.0000013200000000, -0.0048237800000000, -0.0006852700000000 ] - [ -0.0000013200000000, -0.0048237800000000, -0.0006852700000000 ] - [ 0.0000125200000000, 0.0047709400000000, -0.0006911400000000 ] - [ -0.0000125200000000, 0.0047709400000000, -0.0006911400000000 ] - [ 0.0000000000000000, 0.0047838300000000, -0.0006792900000000 ] - [ 0.0000045300000000, 0.0048293900000000, -0.0006684100000000 ] - [ -0.0000045300000000, 0.0048293900000000, -0.0006684100000000 ] - [ 0.0000000000000000, 0.0048401700000000, -0.0006836000000000 ] - [ 0.0000375400000000, 0.0048148600000000, -0.0006864700000000 ] - [ -0.0000375400000000, 0.0048148600000000, -0.0006864700000000 ] - [ 0.0000000000000000, 0.0047608100000000, -0.0006775200000000 ] - [ 0.0000513500000000, 0.0047314000000000, -0.0008077000000000 ] - [ -0.0000513500000000, 0.0047314000000000, -0.0008077000000000 ] - [ 0.0000000000000000, 0.0048490200000000, -0.0007239700000000 ] - [ 0.0000788800000000, -0.0050862400000000, -0.0012484500000000 ] - [ -0.0000788800000000, -0.0050862400000000, -0.0012484500000000 ] - [ 0.0000000000000000, -0.0049587700000000, -0.0007537200000000 ] - [ 0.0002601000000000, -0.0041853400000000, -0.0013208600000000 ] - [ -0.0002601000000000, -0.0041853400000000, -0.0013208600000000 ] - [ 0.0000000000000000, -0.0046354400000000, -0.0007202800000000 ] - [ 0.0000067200000000, -0.0048259700000000, -0.0006857800000000 ] - [ -0.0000067200000000, -0.0048259700000000, -0.0006857800000000 ] - [ 0.0000000000000000, -0.0048265400000000, -0.0006903400000000 ] - [ 0.0000042900000000, -0.0048171800000000, -0.0006847600000000 ] - [ -0.0000042900000000, -0.0048171800000000, -0.0006847600000000 ] - [ 0.0000000000000000, -0.0048222700000000, -0.0006877000000000 ] - [ 0.0000000000000000, 0.0611187900000000, -0.0317869000000000 ] - [ -0.0000354700000000, 0.0082539500000000, -0.0001455600000000 ] - [ 0.0000354700000000, 0.0082539500000000, -0.0001455600000000 ] - [ 0.0000000000000000, 0.0077359000000000, -0.0001885700000000 ] - [ 0.0000253800000000, 0.0075667200000000, -0.0001366000000000 ] - [ -0.0000253800000000, 0.0075667200000000, -0.0001366000000000 ] - [ 0.0000000000000000, 0.0080359800000000, -0.0001354000000000 ] - [ 0.0000107300000000, 0.0080339200000000, -0.0001303400000000 ] - [ -0.0000107300000000, 0.0080339200000000, -0.0001303400000000 ] - [ 0.0000000000000000, 0.0080328300000000, -0.0001342900000000 ] - [ 0.0000109400000000, 0.0080365900000000, -0.0001314900000000 ] - [ -0.0000109400000000, 0.0080365900000000, -0.0001314900000000 ] - [ 0.0000000000000000, -0.0080497700000000, -0.0001937900000000 ] - [ 0.0000320300000000, -0.0080320700000000, -0.0001920300000000 ] - [ -0.0000320300000000, -0.0080320700000000, -0.0001920300000000 ] - [ 0.0000000000000000, -0.0080497800000000, -0.0000866500000000 ] - [ 0.0000136800000000, -0.0080544400000000, -0.0001037900000000 ] - [ -0.0000136800000000, -0.0080544400000000, -0.0001037900000000 ] - [ 0.0000000000000000, -0.0080500000000000, -0.0001321400000000 ] - [ -0.0000216700000000, -0.0080318100000000, -0.0001552500000000 ] - [ 0.0000216700000000, -0.0080318100000000, -0.0001552500000000 ] - [ 0.0000000000000000, -0.0080502400000000, -0.0000821700000000 ] - [ 0.0000353400000000, -0.0080546000000000, -0.0001092200000000 ] - [ -0.0000353400000000, -0.0080546000000000, -0.0001092200000000 ] - [ 0.0035913800000000, 0.0041848500000000, -0.0006893900000000 ] - [ -0.0035913800000000, 0.0041848500000000, -0.0006893900000000 ] - [ 0.0000000000000000, 0.0080116900000000, -0.0000844900000000 ] - [ -0.0021317800000000, 0.0041380300000000, 0.0002757400000000 ] - [ 0.0021317800000000, 0.0041380300000000, 0.0002757400000000 ] - [ 0.0000000000000000, 0.0080127800000000, -0.0001350100000000 ] - [ 0.0000103200000000, 0.0080337000000000, -0.0001304900000000 ] - [ -0.0000103200000000, 0.0080337000000000, -0.0001304900000000 ] - [ 0.0000000000000000, 0.0080321500000000, -0.0001290500000000 ] - [ 0.0000092400000000, 0.0080337400000000, -0.0001278600000000 ] - [ -0.0000092400000000, 0.0080337400000000, -0.0001278600000000 ] - [ 0.0000000000000000, 0.0080319100000000, -0.0001377700000000 ] - [ 0.0000135200000000, -0.0079939800000000, -0.0001127900000000 ] - [ -0.0000135200000000, -0.0079939800000000, -0.0001127900000000 ] - [ 0.0000000000000000, -0.0080407400000000, -0.0001418000000000 ] - [ 0.0000561600000000, -0.0080417800000000, -0.0000435500000000 ] - [ -0.0000561600000000, -0.0080417800000000, -0.0000435500000000 ] - [ 0.0000000000000000, -0.0080205500000000, -0.0001123000000000 ] - [ 0.0000716500000000, -0.0079935800000000, -0.0001434900000000 ] - [ -0.0000716500000000, -0.0079935800000000, -0.0001434900000000 ] - [ 0.0000000000000000, -0.0080407500000000, -0.0001130600000000 ] - [ 0.0000003400000000, -0.0080418600000000, -0.0001384700000000 ] - [ -0.0000003400000000, -0.0080418600000000, -0.0001384700000000 ] - [ 0.0000000000000000, -0.0080204000000000, -0.0001831600000000 ] - [ 0.0000000000000000, 0.0009985100000000, 0.0025645200000000 ] - [ 0.0000050300000000, 0.0029657300000000, 0.0008524300000000 ] - [ -0.0000050300000000, 0.0029657300000000, 0.0008524300000000 ] - [ 0.0000000000000000, 0.0028099300000000, 0.0008205200000000 ] - [ 0.0000472700000000, 0.0027876800000000, 0.0007503900000000 ] - [ -0.0000472700000000, 0.0027876800000000, 0.0007503900000000 ] - [ 0.0000000000000000, 0.0029243200000000, 0.0008193000000000 ] - [ 0.0000299100000000, 0.0029169800000000, 0.0008103500000000 ] - [ -0.0000299100000000, 0.0029169800000000, 0.0008103500000000 ] - [ 0.0000000000000000, 0.0028978400000000, 0.0008253900000000 ] - [ 0.0000160400000000, 0.0029162800000000, 0.0008389900000000 ] - [ -0.0000160400000000, 0.0029162800000000, 0.0008389900000000 ] - [ 0.0000000000000000, 0.0001176200000000, -0.0010246900000000 ] - [ -0.0001067300000000, -0.0028792100000000, 0.0009955200000000 ] - [ 0.0001067300000000, -0.0028792100000000, 0.0009955200000000 ] - [ 0.0000000000000000, -0.0034219700000000, 0.0003859100000000 ] - [ 0.0003293200000000, -0.0032146500000000, 0.0006941700000000 ] - [ -0.0003293200000000, -0.0032146500000000, 0.0006941700000000 ] - [ 0.0000000000000000, -0.0029175200000000, 0.0008070900000000 ] - [ 0.0000273700000000, -0.0029136000000000, 0.0008204200000000 ] - [ -0.0000273700000000, -0.0029136000000000, 0.0008204200000000 ] - [ 0.0000000000000000, -0.0029138200000000, 0.0008218100000000 ] - [ 0.0000282500000000, -0.0029154400000000, 0.0008163300000000 ] - [ -0.0000282500000000, -0.0029154400000000, 0.0008163300000000 ] - [ 0.0003561500000000, 0.0027595200000000, 0.0003772300000000 ] - [ -0.0003561500000000, 0.0027595200000000, 0.0003772300000000 ] - [ 0.0000000000000000, 0.0029656000000000, 0.0008234900000000 ] - [ 0.0000363600000000, 0.0028182300000000, 0.0010688200000000 ] - [ -0.0000363600000000, 0.0028182300000000, 0.0010688200000000 ] - [ 0.0000000000000000, 0.0028649600000000, 0.0008439500000000 ] - [ 0.0000264600000000, 0.0029233400000000, 0.0008147600000000 ] - [ -0.0000264600000000, 0.0029233400000000, 0.0008147600000000 ] - [ 0.0000000000000000, 0.0029155000000000, 0.0007953500000000 ] - [ 0.0000205200000000, 0.0029178600000000, 0.0008086100000000 ] - [ -0.0000205200000000, 0.0029178600000000, 0.0008086100000000 ] - [ 0.0000000000000000, 0.0029149500000000, 0.0008158500000000 ] - [ 0.0004817200000000, -0.0010844600000000, 0.0005039700000000 ] - [ -0.0004817200000000, -0.0010844600000000, 0.0005039700000000 ] - [ 0.0000000000000000, -0.0028418100000000, 0.0008247700000000 ] - [ -0.0000387900000000, -0.0030898600000000, 0.0008418000000000 ] - [ 0.0000387900000000, -0.0030898600000000, 0.0008418000000000 ] - [ 0.0000000000000000, -0.0030256400000000, 0.0008418600000000 ] - [ 0.0000265200000000, -0.0029098500000000, 0.0008249100000000 ] - [ -0.0000265200000000, -0.0029098500000000, 0.0008249100000000 ] - [ 0.0000000000000000, -0.0029111800000000, 0.0008174500000000 ] - [ 0.0000268800000000, -0.0029206900000000, 0.0008212600000000 ] - [ -0.0000268800000000, -0.0029206900000000, 0.0008212600000000 ] - [ 0.0000000000000000, -0.0029187800000000, 0.0008102800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0048473300000000, -0.0007625500000000 ] - [ 0.0000184000000000, 0.0047807200000000, -0.0007563500000000 ] - [ -0.0000184000000000, 0.0047807200000000, -0.0007563500000000 ] - [ 0.0000000000000000, 0.0047954700000000, -0.0007008600000000 ] - [ 0.0000000500000000, 0.0048165200000000, -0.0006928100000000 ] - [ -0.0000000500000000, 0.0048165200000000, -0.0006928100000000 ] - [ 0.0000000000000000, 0.0054944600000000, -0.0002555100000000 ] - [ -0.0000217700000000, 0.0049751500000000, -0.0007898700000000 ] - [ 0.0000217700000000, 0.0049751500000000, -0.0007898700000000 ] - [ 0.0000000000000000, 0.0046500000000000, -0.0007250800000000 ] - [ 0.0000295200000000, 0.0047226100000000, -0.0007089500000000 ] - [ -0.0000295200000000, 0.0047226100000000, -0.0007089500000000 ] - [ 0.0000000000000000, -0.0415108700000000, 0.0334609500000000 ] - [ 0.0001145900000000, -0.0046658700000000, -0.0002542900000000 ] - [ -0.0001145900000000, -0.0046658700000000, -0.0002542900000000 ] - [ 0.0000000000000000, -0.0048802700000000, -0.0005241900000000 ] - [ -0.0000879400000000, -0.0048716400000000, -0.0004973800000000 ] - [ 0.0000879400000000, -0.0048716400000000, -0.0004973800000000 ] - [ 0.0000000000000000, -0.0048029000000000, -0.0007275900000000 ] - [ 0.0000147000000000, -0.0048020300000000, -0.0007382200000000 ] - [ -0.0000147000000000, -0.0048020300000000, -0.0007382200000000 ] - [ 0.0000000000000000, -0.0048338300000000, -0.0007292100000000 ] - [ -0.0000006700000000, -0.0048264000000000, -0.0007246400000000 ] - [ 0.0000006700000000, -0.0048264000000000, -0.0007246400000000 ] - [ 0.0000124300000000, 0.0048894900000000, -0.0007420600000000 ] - [ -0.0000124300000000, 0.0048894900000000, -0.0007420600000000 ] - [ 0.0000000000000000, 0.0049174500000000, -0.0007841400000000 ] - [ -0.0000107200000000, 0.0047159700000000, -0.0007186400000000 ] - [ 0.0000107200000000, 0.0047159700000000, -0.0007186400000000 ] - [ 0.0000000000000000, 0.0047970600000000, -0.0007099400000000 ] - [ -0.0002083700000000, 0.0045598400000000, -0.0008161600000000 ] - [ 0.0002083700000000, 0.0045598400000000, -0.0008161600000000 ] - [ 0.0000000000000000, 0.0047760100000000, -0.0007109700000000 ] - [ -0.0002169900000000, 0.0046678200000000, -0.0005668200000000 ] - [ 0.0002169900000000, 0.0046678200000000, -0.0005668200000000 ] - [ 0.0000000000000000, 0.0048368100000000, -0.0007414100000000 ] - [ 0.0025481700000000, -0.0030019700000000, 0.0017960400000000 ] - [ -0.0025481700000000, -0.0030019700000000, 0.0017960400000000 ] - [ 0.0000000000000000, -0.0047318500000000, -0.0004674800000000 ] - [ 0.0000447400000000, -0.0050928500000000, -0.0004958800000000 ] - [ -0.0000447400000000, -0.0050928500000000, -0.0004958800000000 ] - [ 0.0000000000000000, -0.0048149400000000, -0.0005972600000000 ] - [ 0.0000020100000000, -0.0048095600000000, -0.0007176500000000 ] - [ -0.0000020100000000, -0.0048095600000000, -0.0007176500000000 ] - [ 0.0000000000000000, -0.0047952100000000, -0.0007409200000000 ] - [ -0.0000009400000000, -0.0048123000000000, -0.0007353300000000 ] - [ 0.0000009400000000, -0.0048123000000000, -0.0007353300000000 ] - [ 0.0000000000000000, -0.0048230000000000, -0.0007362100000000 ] - [ 0.0000000000000000, 0.0398553600000000, -0.0454934200000000 ] - [ 0.0000775900000000, 0.0080545600000000, -0.0004237200000000 ] - [ -0.0000775900000000, 0.0080545600000000, -0.0004237200000000 ] - [ 0.0000000000000000, 0.0080918600000000, -0.0000970000000000 ] - [ 0.0001200100000000, 0.0080458500000000, -0.0001046500000000 ] - [ -0.0001200100000000, 0.0080458500000000, -0.0001046500000000 ] - [ 0.0000000000000000, 0.0080382900000000, -0.0001326900000000 ] - [ 0.0000036000000000, 0.0080392100000000, -0.0001190600000000 ] - [ -0.0000036000000000, 0.0080392100000000, -0.0001190600000000 ] - [ 0.0000000000000000, 0.0080373700000000, -0.0001208800000000 ] - [ 0.0000112600000000, 0.0080406400000000, -0.0001218800000000 ] - [ -0.0000112600000000, 0.0080406400000000, -0.0001218800000000 ] - [ 0.0000000000000000, -0.0080349000000000, -0.0000361100000000 ] - [ -0.0000423500000000, -0.0080643500000000, 0.0000032900000000 ] - [ 0.0000423500000000, -0.0080643500000000, 0.0000032900000000 ] - [ 0.0000000000000000, -0.0079861300000000, -0.0001493100000000 ] - [ -0.0000063700000000, -0.0080188000000000, -0.0001456300000000 ] - [ 0.0000063700000000, -0.0080188000000000, -0.0001456300000000 ] - [ 0.0000000000000000, -0.0080981600000000, -0.0000356100000000 ] - [ 0.0001593200000000, -0.0081023900000000, 0.0000048700000000 ] - [ -0.0001593200000000, -0.0081023900000000, 0.0000048700000000 ] - [ 0.0000000000000000, -0.0079897000000000, -0.0001490600000000 ] - [ -0.0000357000000000, -0.0080128700000000, -0.0001457700000000 ] - [ 0.0000357000000000, -0.0080128700000000, -0.0001457700000000 ] - [ 0.0004385000000000, 0.0076340800000000, -0.0008610600000000 ] - [ -0.0004385000000000, 0.0076340800000000, -0.0008610600000000 ] - [ 0.0000000000000000, 0.0080382000000000, -0.0001699400000000 ] - [ 0.0001455300000000, 0.0086132400000000, -0.0008615000000000 ] - [ -0.0001455300000000, 0.0086132400000000, -0.0008615000000000 ] - [ 0.0000000000000000, 0.0079871700000000, -0.0001701700000000 ] - [ 0.0000135300000000, 0.0080369900000000, -0.0001222000000000 ] - [ -0.0000135300000000, 0.0080369900000000, -0.0001222000000000 ] - [ 0.0000000000000000, 0.0080412100000000, -0.0001269600000000 ] - [ 0.0000114000000000, 0.0080396600000000, -0.0001222600000000 ] - [ -0.0000114000000000, 0.0080396600000000, -0.0001222600000000 ] - [ 0.0000000000000000, 0.0080317100000000, -0.0001266600000000 ] - [ 0.0000377500000000, -0.0080532600000000, -0.0002030000000000 ] - [ -0.0000377500000000, -0.0080532600000000, -0.0002030000000000 ] - [ 0.0000000000000000, -0.0080164600000000, -0.0001199400000000 ] - [ 0.0000294600000000, -0.0080479200000000, -0.0001007900000000 ] - [ -0.0000294600000000, -0.0080479200000000, -0.0001007900000000 ] - [ 0.0000000000000000, -0.0080864400000000, -0.0001360900000000 ] - [ 0.0001538400000000, -0.0080219000000000, -0.0002033500000000 ] - [ -0.0001538400000000, -0.0080219000000000, -0.0002033500000000 ] - [ 0.0000000000000000, -0.0080453600000000, -0.0001200100000000 ] - [ 0.0000461800000000, -0.0079514000000000, -0.0001003100000000 ] - [ -0.0000461800000000, -0.0079514000000000, -0.0001003100000000 ] - [ 0.0000000000000000, -0.0080155900000000, -0.0001362800000000 ] - [ 0.0000000000000000, 0.0017308100000000, 0.0014171300000000 ] - [ 0.0000122700000000, 0.0028766900000000, 0.0008524600000000 ] - [ -0.0000122700000000, 0.0028766900000000, 0.0008524600000000 ] - [ 0.0000000000000000, 0.0030244700000000, 0.0008500600000000 ] - [ 0.0000472300000000, 0.0029926300000000, 0.0008325900000000 ] - [ -0.0000472300000000, 0.0029926300000000, 0.0008325900000000 ] - [ 0.0000000000000000, 0.0028885300000000, 0.0008670400000000 ] - [ 0.0000069300000000, 0.0029157500000000, 0.0008540500000000 ] - [ -0.0000069300000000, 0.0029157500000000, 0.0008540500000000 ] - [ 0.0000000000000000, 0.0029133400000000, 0.0008271700000000 ] - [ 0.0000321300000000, 0.0029046600000000, 0.0008393600000000 ] - [ -0.0000321300000000, 0.0029046600000000, 0.0008393600000000 ] - [ 0.0000000000000000, -0.0015991400000000, -0.0018618300000000 ] - [ 0.0000476500000000, -0.0030039300000000, 0.0007385400000000 ] - [ -0.0000476500000000, -0.0030039300000000, 0.0007385400000000 ] - [ 0.0000000000000000, -0.0025088700000000, 0.0009961200000000 ] - [ -0.0000629800000000, -0.0027401000000000, 0.0008103700000000 ] - [ 0.0000629800000000, -0.0027401000000000, 0.0008103700000000 ] - [ 0.0000000000000000, -0.0029393300000000, 0.0008291900000000 ] - [ 0.0000227000000000, -0.0029196100000000, 0.0008655100000000 ] - [ -0.0000227000000000, -0.0029196100000000, 0.0008655100000000 ] - [ 0.0000000000000000, -0.0029101000000000, 0.0008437300000000 ] - [ 0.0000282100000000, -0.0029136300000000, 0.0008479800000000 ] - [ -0.0000282100000000, -0.0029136300000000, 0.0008479800000000 ] - [ -0.0001269200000000, 0.0034332500000000, 0.0015651000000000 ] - [ 0.0001269200000000, 0.0034332500000000, 0.0015651000000000 ] - [ 0.0000000000000000, 0.0029219600000000, 0.0008303200000000 ] - [ 0.0000604600000000, 0.0030485300000000, 0.0007356200000000 ] - [ -0.0000604600000000, 0.0030485300000000, 0.0007356200000000 ] - [ 0.0000000000000000, 0.0029267800000000, 0.0008493400000000 ] - [ 0.0000225700000000, 0.0029131100000000, 0.0008638100000000 ] - [ -0.0000225700000000, 0.0029131100000000, 0.0008638100000000 ] - [ 0.0000000000000000, 0.0029344300000000, 0.0009034700000000 ] - [ 0.0000286400000000, 0.0029554700000000, 0.0008487600000000 ] - [ -0.0000286400000000, 0.0029554700000000, 0.0008487600000000 ] - [ 0.0000000000000000, 0.0029173600000000, 0.0008306500000000 ] - [ 0.0035874900000000, -0.0034654000000000, 0.0048657300000000 ] - [ -0.0035874900000000, -0.0034654000000000, 0.0048657300000000 ] - [ 0.0000000000000000, -0.0029037700000000, 0.0006779700000000 ] - [ 0.0000334500000000, -0.0028352100000000, 0.0007688900000000 ] - [ -0.0000334500000000, -0.0028352100000000, 0.0007688900000000 ] - [ 0.0000000000000000, -0.0029177300000000, 0.0007610000000000 ] - [ 0.0000260100000000, -0.0029380400000000, 0.0008372400000000 ] - [ -0.0000260100000000, -0.0029380400000000, 0.0008372400000000 ] - [ 0.0000000000000000, -0.0029381000000000, 0.0008599500000000 ] - [ 0.0000272800000000, -0.0029018100000000, 0.0008796200000000 ] - [ -0.0000272800000000, -0.0029018100000000, 0.0008796200000000 ] - [ 0.0000000000000000, -0.0029091600000000, 0.0008519300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0047974400000000, -0.0006458300000000 ] - [ -0.0000084100000000, 0.0048604000000000, -0.0006413900000000 ] - [ 0.0000084100000000, 0.0048604000000000, -0.0006413900000000 ] - [ 0.0000000000000000, 0.0048483700000000, -0.0007072200000000 ] - [ 0.0000094500000000, 0.0048237500000000, -0.0007048300000000 ] - [ -0.0000094500000000, 0.0048237500000000, -0.0007048300000000 ] - [ 0.0000000000000000, 0.0041569100000000, -0.0011420700000000 ] - [ 0.0000302500000000, 0.0046687700000000, -0.0006079700000000 ] - [ -0.0000302500000000, 0.0046687700000000, -0.0006079700000000 ] - [ 0.0000000000000000, 0.0049921200000000, -0.0006817200000000 ] - [ -0.0000197300000000, 0.0049167600000000, -0.0006875200000000 ] - [ 0.0000197300000000, 0.0049167600000000, -0.0006875200000000 ] - [ 0.0000000000000000, 0.0329097600000000, -0.0354245700000000 ] - [ -0.0001033000000000, -0.0049747000000000, -0.0011455800000000 ] - [ 0.0001033000000000, -0.0049747000000000, -0.0011455800000000 ] - [ 0.0000000000000000, -0.0047686500000000, -0.0008859300000000 ] - [ 0.0000992100000000, -0.0047702000000000, -0.0009012200000000 ] - [ -0.0000992100000000, -0.0047702000000000, -0.0009012200000000 ] - [ 0.0000000000000000, -0.0048409100000000, -0.0006806100000000 ] - [ -0.0000047400000000, -0.0048381600000000, -0.0006595500000000 ] - [ 0.0000047400000000, -0.0048381600000000, -0.0006595500000000 ] - [ 0.0000000000000000, -0.0048103100000000, -0.0006789300000000 ] - [ 0.0000103800000000, -0.0048141000000000, -0.0006728900000000 ] - [ -0.0000103800000000, -0.0048141000000000, -0.0006728900000000 ] - [ -0.0000026200000000, 0.0047512500000000, -0.0006554200000000 ] - [ 0.0000026200000000, 0.0047512500000000, -0.0006554200000000 ] - [ 0.0000000000000000, 0.0047262500000000, -0.0006238900000000 ] - [ 0.0000208300000000, 0.0049248900000000, -0.0006793400000000 ] - [ -0.0000208300000000, 0.0049248900000000, -0.0006793400000000 ] - [ 0.0000000000000000, 0.0048474000000000, -0.0006985200000000 ] - [ 0.0002132200000000, 0.0050756700000000, -0.0005825100000000 ] - [ -0.0002132200000000, 0.0050756700000000, -0.0005825100000000 ] - [ 0.0000000000000000, 0.0048675700000000, -0.0006957900000000 ] - [ 0.0002263500000000, 0.0049729400000000, -0.0008289400000000 ] - [ -0.0002263500000000, 0.0049729400000000, -0.0008289400000000 ] - [ 0.0000000000000000, 0.0048082500000000, -0.0006661600000000 ] - [ -0.0026241700000000, -0.0067003700000000, -0.0032154900000000 ] - [ 0.0026241700000000, -0.0067003700000000, -0.0032154900000000 ] - [ 0.0000000000000000, -0.0049111600000000, -0.0009406300000000 ] - [ -0.0000335900000000, -0.0045473200000000, -0.0009054100000000 ] - [ 0.0000335900000000, -0.0045473200000000, -0.0009054100000000 ] - [ 0.0000000000000000, -0.0048298300000000, -0.0008114200000000 ] - [ 0.0000078200000000, -0.0048305500000000, -0.0006798300000000 ] - [ -0.0000078200000000, -0.0048305500000000, -0.0006798300000000 ] - [ 0.0000000000000000, -0.0048481400000000, -0.0006672100000000 ] - [ 0.0000108000000000, -0.0048280800000000, -0.0006623700000000 ] - [ -0.0000108000000000, -0.0048280800000000, -0.0006623700000000 ] - [ 0.0000000000000000, -0.0048212800000000, -0.0006718500000000 ] - [ 0.0000000000000000, -0.0247883400000000, 0.0459312500000000 ] - [ -0.0000609000000000, 0.0080164000000000, 0.0001692000000000 ] - [ 0.0000609000000000, 0.0080164000000000, 0.0001692000000000 ] - [ 0.0000000000000000, 0.0079785800000000, -0.0001654500000000 ] - [ -0.0001010700000000, 0.0080260800000000, -0.0001484500000000 ] - [ 0.0001010700000000, 0.0080260800000000, -0.0001484500000000 ] - [ 0.0000000000000000, 0.0080309600000000, -0.0001310000000000 ] - [ 0.0000164100000000, 0.0080323200000000, -0.0001347600000000 ] - [ -0.0000164100000000, 0.0080323200000000, -0.0001347600000000 ] - [ 0.0000000000000000, 0.0080320700000000, -0.0001425800000000 ] - [ 0.0000090500000000, 0.0080313100000000, -0.0001318300000000 ] - [ -0.0000090500000000, 0.0080313100000000, -0.0001318300000000 ] - [ 0.0000000000000000, -0.0080342900000000, -0.0002262800000000 ] - [ 0.0000627500000000, -0.0080076700000000, -0.0002569400000000 ] - [ -0.0000627500000000, -0.0080076700000000, -0.0002569400000000 ] - [ 0.0000000000000000, -0.0080839100000000, -0.0001144000000000 ] - [ 0.0000266400000000, -0.0080532100000000, -0.0001077400000000 ] - [ -0.0000266400000000, -0.0080532100000000, -0.0001077400000000 ] - [ 0.0000000000000000, -0.0079722600000000, -0.0002259400000000 ] - [ -0.0001358400000000, -0.0079708600000000, -0.0002553800000000 ] - [ 0.0001358400000000, -0.0079708600000000, -0.0002553800000000 ] - [ 0.0000000000000000, -0.0080797000000000, -0.0001143700000000 ] - [ 0.0000553100000000, -0.0080587700000000, -0.0001079700000000 ] - [ -0.0000553100000000, -0.0080587700000000, -0.0001079700000000 ] - [ -0.0004090000000000, 0.0084287200000000, 0.0006063200000000 ] - [ 0.0004090000000000, 0.0084287200000000, 0.0006063200000000 ] - [ 0.0000000000000000, 0.0080314700000000, -0.0000932500000000 ] - [ -0.0001164500000000, 0.0074757800000000, 0.0006057000000000 ] - [ 0.0001164500000000, 0.0074757800000000, 0.0006057000000000 ] - [ 0.0000000000000000, 0.0080816900000000, -0.0000934600000000 ] - [ 0.0000067400000000, 0.0080349600000000, -0.0001315300000000 ] - [ -0.0000067400000000, 0.0080349600000000, -0.0001315300000000 ] - [ 0.0000000000000000, 0.0080285600000000, -0.0001368300000000 ] - [ 0.0000087900000000, 0.0080322300000000, -0.0001314700000000 ] - [ -0.0000087900000000, 0.0080322300000000, -0.0001314700000000 ] - [ 0.0000000000000000, 0.0080377100000000, -0.0001368100000000 ] - [ -0.0000179700000000, -0.0080183500000000, -0.0000496500000000 ] - [ 0.0000179700000000, -0.0080183500000000, -0.0000496500000000 ] - [ 0.0000000000000000, -0.0080533300000000, -0.0001431800000000 ] - [ -0.0000094200000000, -0.0080242900000000, -0.0001529500000000 ] - [ 0.0000094200000000, -0.0080242900000000, -0.0001529500000000 ] - [ 0.0000000000000000, -0.0079831200000000, -0.0001270300000000 ] - [ -0.0001329300000000, -0.0080498400000000, -0.0000500600000000 ] - [ 0.0001329300000000, -0.0080498400000000, -0.0000500600000000 ] - [ 0.0000000000000000, -0.0080247200000000, -0.0001432800000000 ] - [ -0.0000254300000000, -0.0081181600000000, -0.0001524400000000 ] - [ 0.0000254300000000, -0.0081181600000000, -0.0001524400000000 ] - [ 0.0000000000000000, -0.0080535700000000, -0.0001270900000000 ] - [ 0.0000000000000000, 0.0040672500000000, 0.0002751800000000 ] - [ 0.0000422700000000, 0.0029575300000000, 0.0008074100000000 ] - [ -0.0000422700000000, 0.0029575300000000, 0.0008074100000000 ] - [ 0.0000000000000000, 0.0028107200000000, 0.0008005300000000 ] - [ 0.0000084700000000, 0.0028440900000000, 0.0008268900000000 ] - [ -0.0000084700000000, 0.0028440900000000, 0.0008268900000000 ] - [ 0.0000000000000000, 0.0029442000000000, 0.0007842300000000 ] - [ 0.0000475600000000, 0.0029190000000000, 0.0008062700000000 ] - [ -0.0000475600000000, 0.0029190000000000, 0.0008062700000000 ] - [ 0.0000000000000000, 0.0029197900000000, 0.0008240300000000 ] - [ 0.0000226400000000, 0.0029309500000000, 0.0008209100000000 ] - [ -0.0000226400000000, 0.0029309500000000, 0.0008209100000000 ] - [ 0.0000000000000000, -0.0041754700000000, 0.0034909300000000 ] - [ 0.0000070600000000, -0.0028314800000000, 0.0009220900000000 ] - [ -0.0000070600000000, -0.0028314800000000, 0.0009220900000000 ] - [ 0.0000000000000000, -0.0033294000000000, 0.0006516800000000 ] - [ 0.0001158200000000, -0.0030935900000000, 0.0008496400000000 ] - [ -0.0001158200000000, -0.0030935900000000, 0.0008496400000000 ] - [ 0.0000000000000000, -0.0028948400000000, 0.0008221500000000 ] - [ 0.0000318700000000, -0.0029156100000000, 0.0007946000000000 ] - [ -0.0000318700000000, -0.0029156100000000, 0.0007946000000000 ] - [ 0.0000000000000000, -0.0029230700000000, 0.0008073100000000 ] - [ 0.0000264400000000, -0.0029217400000000, 0.0008117700000000 ] - [ -0.0000264400000000, -0.0029217400000000, 0.0008117700000000 ] - [ 0.0001738100000000, 0.0024152300000000, 0.0001137900000000 ] - [ -0.0001738100000000, 0.0024152300000000, 0.0001137900000000 ] - [ 0.0000000000000000, 0.0029111700000000, 0.0008200600000000 ] - [ -0.0000057200000000, 0.0027876500000000, 0.0009222700000000 ] - [ 0.0000057200000000, 0.0027876500000000, 0.0009222700000000 ] - [ 0.0000000000000000, 0.0029063900000000, 0.0008017000000000 ] - [ 0.0000321000000000, 0.0029226200000000, 0.0007966500000000 ] - [ -0.0000321000000000, 0.0029226200000000, 0.0007966500000000 ] - [ 0.0000000000000000, 0.0028993900000000, 0.0007482500000000 ] - [ 0.0000259100000000, 0.0028796800000000, 0.0008114400000000 ] - [ -0.0000259100000000, 0.0028796800000000, 0.0008114400000000 ] - [ 0.0000000000000000, 0.0029156200000000, 0.0008206600000000 ] - [ -0.0035859600000000, -0.0023610600000000, -0.0032632700000000 ] - [ 0.0035859600000000, -0.0023610600000000, -0.0032632700000000 ] - [ 0.0000000000000000, -0.0029294300000000, 0.0009729700000000 ] - [ 0.0000211400000000, -0.0029989900000000, 0.0008915200000000 ] - [ -0.0000211400000000, -0.0029989900000000, 0.0008915200000000 ] - [ 0.0000000000000000, -0.0029155000000000, 0.0008908900000000 ] - [ 0.0000286400000000, -0.0028977000000000, 0.0008226100000000 ] - [ -0.0000286400000000, -0.0028977000000000, 0.0008226100000000 ] - [ 0.0000000000000000, -0.0028962800000000, 0.0007916200000000 ] - [ 0.0000272900000000, -0.0029332400000000, 0.0007809900000000 ] - [ -0.0000272900000000, -0.0029332400000000, 0.0007809900000000 ] - [ 0.0000000000000000, -0.0029240900000000, 0.0007990800000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000137500000000, 0.0048220000000000, -0.0007041500000000 ] - [ -0.0000011600000000, 0.0048169300000000, -0.0006995500000000 ] - [ -0.0000110900000000, 0.0048235400000000, -0.0006981800000000 ] - [ 0.0000195300000000, 0.0048221500000000, -0.0007041300000000 ] - [ -0.0000047200000000, 0.0048155300000000, -0.0006995700000000 ] - [ -0.0000146600000000, 0.0048252000000000, -0.0006981400000000 ] - [ 0.0023337600000000, 0.0047064400000000, -0.0007846900000000 ] - [ -0.0007898000000000, 0.0044302000000000, -0.0006259500000000 ] - [ -0.0007989700000000, 0.0052074100000000, -0.0007711800000000 ] - [ 0.0004808500000000, 0.0048228600000000, -0.0007049000000000 ] - [ -0.0003063600000000, 0.0051270800000000, -0.0007964400000000 ] - [ -0.0003148700000000, 0.0045155800000000, -0.0006013700000000 ] - [ -0.0000987200000000, -0.0048193600000000, -0.0007038300000000 ] - [ -0.0000196800000000, -0.0048593500000000, -0.0006640200000000 ] - [ -0.0000301100000000, -0.0047808700000000, -0.0007331200000000 ] - [ 0.0000044800000000, -0.0048225100000000, -0.0007036800000000 ] - [ -0.0000099800000000, -0.0048880100000000, -0.0006890300000000 ] - [ -0.0000208500000000, -0.0047527600000000, -0.0007080100000000 ] - [ 0.0002240000000000, -0.0048226700000000, -0.0007039900000000 ] - [ -0.0000992100000000, -0.0048599200000000, -0.0007641500000000 ] - [ -0.0001086200000000, -0.0047806300000000, -0.0006336700000000 ] - [ 0.0000405200000000, -0.0048215600000000, -0.0007041300000000 ] - [ 0.0000008100000000, -0.0047094500000000, -0.0007968400000000 ] - [ -0.0000090700000000, -0.0049306300000000, -0.0006007200000000 ] - [ 0.0000029300000000, 0.0048162600000000, -0.0006895800000000 ] - [ -0.0000069700000000, 0.0048242900000000, -0.0007081700000000 ] - [ 0.0000052600000000, 0.0048220600000000, -0.0007041400000000 ] - [ 0.0000037900000000, 0.0048224400000000, -0.0006858700000000 ] - [ -0.0000061400000000, 0.0048181800000000, -0.0007118500000000 ] - [ 0.0000029400000000, 0.0048221700000000, -0.0007041500000000 ] - [ 0.0002442800000000, 0.0050747300000000, -0.0002808600000000 ] - [ 0.0002348800000000, 0.0045684500000000, -0.0011154100000000 ] - [ -0.0003139000000000, 0.0048223300000000, -0.0007037400000000 ] - [ -0.0002454400000000, 0.0034840100000000, -0.0002169200000000 ] - [ -0.0002143800000000, 0.0061240900000000, -0.0011481100000000 ] - [ -0.0005601200000000, 0.0048227000000000, -0.0007043700000000 ] - [ 0.0000019300000000, -0.0048774100000000, -0.0007304800000000 ] - [ -0.0000075400000000, -0.0047617200000000, -0.0006665900000000 ] - [ -0.0000526200000000, -0.0048220100000000, -0.0007037600000000 ] - [ 0.0000295700000000, -0.0047684200000000, -0.0007091900000000 ] - [ 0.0000197100000000, -0.0048708900000000, -0.0006876700000000 ] - [ -0.0000692000000000, -0.0048218300000000, -0.0007037900000000 ] - [ 0.0000666000000000, -0.0049117400000000, -0.0004846600000000 ] - [ 0.0000565600000000, -0.0047276500000000, -0.0009137500000000 ] - [ -0.0001216500000000, -0.0048216800000000, -0.0007039900000000 ] - [ 0.0000254100000000, -0.0048238700000000, -0.0006621200000000 ] - [ 0.0000159000000000, -0.0048161800000000, -0.0007350500000000 ] - [ -0.0000403600000000, -0.0048219000000000, -0.0007040400000000 ] - [ 0.0002520300000000, 0.0080284400000000, -0.0001291200000000 ] - [ 0.0000010600000000, 0.0080149500000000, -0.0001067000000000 ] - [ -0.0000185700000000, 0.0080567300000000, -0.0001463400000000 ] - [ -0.0000226000000000, 0.0080350400000000, -0.0001318200000000 ] - [ 0.0000347000000000, 0.0080571900000000, -0.0001412800000000 ] - [ 0.0000147900000000, 0.0080149000000000, -0.0001124100000000 ] - [ -0.0000816800000000, 0.0080346700000000, -0.0001315800000000 ] - [ 0.0000471200000000, 0.0080395300000000, -0.0001016000000000 ] - [ 0.0000267800000000, 0.0080320100000000, -0.0001519400000000 ] - [ -0.0000053800000000, 0.0080346300000000, -0.0001316700000000 ] - [ 0.0000111800000000, 0.0080257800000000, -0.0001265900000000 ] - [ -0.0000089000000000, 0.0080460300000000, -0.0001269900000000 ] - [ 0.0000146400000000, -0.0080347700000000, -0.0001315200000000 ] - [ 0.0000009200000000, -0.0080370800000000, -0.0001170200000000 ] - [ -0.0000192800000000, -0.0080348500000000, -0.0001360100000000 ] - [ 0.0000153100000000, -0.0080347300000000, -0.0001318000000000 ] - [ 0.0000018500000000, -0.0080381600000000, -0.0001226100000000 ] - [ -0.0000183000000000, -0.0080339700000000, -0.0001308100000000 ] - [ -0.0014271500000000, -0.0080195700000000, -0.0001199100000000 ] - [ 0.0001751300000000, -0.0079030800000000, -0.0001422000000000 ] - [ 0.0001552500000000, -0.0081683900000000, -0.0001115800000000 ] - [ -0.0003391500000000, -0.0080333900000000, -0.0001320600000000 ] - [ 0.0004504200000000, -0.0083399900000000, -0.0000320600000000 ] - [ 0.0004282100000000, -0.0077334600000000, -0.0002211100000000 ] - [ -0.0000317500000000, 0.0080458600000000, -0.0001552400000000 ] - [ -0.0000526400000000, 0.0080251400000000, -0.0000987500000000 ] - [ 0.0000591100000000, 0.0080346900000000, -0.0001316400000000 ] - [ 0.0001979200000000, 0.0083662000000000, 0.0000280400000000 ] - [ 0.0001790900000000, 0.0077013700000000, -0.0002827700000000 ] - [ 0.0000403200000000, 0.0080347300000000, -0.0001318600000000 ] - [ -0.0000185600000000, 0.0080305500000000, -0.0001234400000000 ] - [ -0.0000390100000000, 0.0080414700000000, -0.0001303000000000 ] - [ 0.0000575500000000, 0.0080348400000000, -0.0001318100000000 ] - [ -0.0000409700000000, 0.0080362500000000, -0.0001170400000000 ] - [ -0.0000610600000000, 0.0080355400000000, -0.0001364700000000 ] - [ 0.0001186300000000, 0.0080347200000000, -0.0001316300000000 ] - [ -0.0000034700000000, -0.0080363800000000, -0.0001205100000000 ] - [ -0.0000236800000000, -0.0080356100000000, -0.0001329100000000 ] - [ 0.0000227400000000, -0.0080348300000000, -0.0001314900000000 ] - [ -0.0000028800000000, -0.0080368600000000, -0.0001217000000000 ] - [ -0.0000231200000000, -0.0080352800000000, -0.0001314600000000 ] - [ 0.0000245100000000, -0.0080348600000000, -0.0001315600000000 ] - [ 0.0022965100000000, -0.0084773200000000, -0.0036904700000000 ] - [ 0.0022761400000000, -0.0075744400000000, 0.0034732100000000 ] - [ 0.0002700600000000, -0.0080346800000000, -0.0001313500000000 ] - [ -0.0000979400000000, -0.0079711500000000, -0.0001277200000000 ] - [ -0.0001180500000000, -0.0081010300000000, -0.0001252500000000 ] - [ 0.0002360400000000, -0.0080349700000000, -0.0001315900000000 ] - [ -0.0082231200000000, 0.0030586300000000, 0.0008251400000000 ] - [ 0.0005865900000000, 0.0029483600000000, 0.0007878600000000 ] - [ 0.0005247500000000, 0.0028874300000000, 0.0008727800000000 ] - [ -0.0000963100000000, 0.0029159900000000, 0.0008259000000000 ] - [ 0.0001619600000000, 0.0028902500000000, 0.0008670400000000 ] - [ 0.0001067200000000, 0.0029438700000000, 0.0007932000000000 ] - [ 0.0000563200000000, 0.0029163300000000, 0.0008261000000000 ] - [ 0.0000004500000000, 0.0029125900000000, 0.0008431700000000 ] - [ -0.0000540300000000, 0.0029220100000000, 0.0008178000000000 ] - [ 0.0000512700000000, 0.0029163600000000, 0.0008260200000000 ] - [ 0.0000039500000000, 0.0029144800000000, 0.0008484500000000 ] - [ -0.0000506400000000, 0.0029207900000000, 0.0008125800000000 ] - [ 0.0000379700000000, -0.0029171900000000, 0.0008258800000000 ] - [ 0.0000171600000000, -0.0029083000000000, 0.0008225700000000 ] - [ -0.0000373200000000, -0.0029269900000000, 0.0008379600000000 ] - [ 0.0000573100000000, -0.0029166000000000, 0.0008262600000000 ] - [ -0.0000108100000000, -0.0029016000000000, 0.0008542800000000 ] - [ -0.0000647300000000, -0.0029335400000000, 0.0008066900000000 ] - [ 0.0000379700000000, -0.0029172200000000, 0.0008244900000000 ] - [ 0.0000172500000000, -0.0028765800000000, 0.0008874700000000 ] - [ -0.0000373900000000, -0.0029583500000000, 0.0007732500000000 ] - [ 0.0000572700000000, -0.0029166900000000, 0.0008260300000000 ] - [ -0.0000105900000000, -0.0030137700000000, 0.0009541900000000 ] - [ -0.0000649300000000, -0.0028211300000000, 0.0007060900000000 ] - [ 0.0005546400000000, 0.0017786000000000, 0.0007799900000000 ] - [ 0.0004929600000000, 0.0040531000000000, 0.0008828200000000 ] - [ 0.0002285600000000, 0.0029165800000000, 0.0008257500000000 ] - [ 0.0005484000000000, 0.0049743400000000, 0.0012457900000000 ] - [ 0.0004991000000000, 0.0008379300000000, 0.0004093800000000 ] - [ 0.0002285800000000, 0.0029160900000000, 0.0008257700000000 ] - [ -0.0000003300000000, 0.0029214100000000, 0.0008304800000000 ] - [ -0.0000550500000000, 0.0029140400000000, 0.0008305300000000 ] - [ 0.0000557300000000, 0.0029167200000000, 0.0008261900000000 ] - [ -0.0000003800000000, 0.0029224200000000, 0.0008206300000000 ] - [ -0.0000549300000000, 0.0029126200000000, 0.0008402900000000 ] - [ 0.0000557100000000, 0.0029163700000000, 0.0008259800000000 ] - [ -0.0000491900000000, -0.0029117900000000, 0.0008057000000000 ] - [ -0.0001051000000000, -0.0029228800000000, 0.0008553300000000 ] - [ 0.0000978400000000, -0.0029164700000000, 0.0008258800000000 ] - [ -0.0000146600000000, -0.0029395700000000, 0.0008475300000000 ] - [ -0.0000694200000000, -0.0028958000000000, 0.0008129100000000 ] - [ 0.0000779200000000, -0.0029166600000000, 0.0008257600000000 ] - [ -0.0000498500000000, -0.0031131000000000, 0.0004296200000000 ] - [ -0.0001044600000000, -0.0027204100000000, 0.0012341800000000 ] - [ 0.0000979000000000, -0.0029167800000000, 0.0008260800000000 ] - [ -0.0000146900000000, -0.0029244900000000, 0.0008029800000000 ] - [ -0.0000694300000000, -0.0029108100000000, 0.0008574700000000 ] - [ 0.0000779500000000, -0.0029166200000000, 0.0008258600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0048464400000000, -0.0007231000000000 ] - [ -0.0000058700000000, 0.0048341500000000, -0.0007170900000000 ] - [ 0.0000058700000000, 0.0048341500000000, -0.0007170900000000 ] - [ 0.0000000000000000, 0.0047985400000000, -0.0007133700000000 ] - [ -0.0000026000000000, 0.0047953700000000, -0.0007112400000000 ] - [ 0.0000026000000000, 0.0047953700000000, -0.0007112400000000 ] - [ 0.0000000000000000, 0.0506827100000000, 0.0348287200000000 ] - [ -0.0002648900000000, 0.0052269200000000, -0.0007952100000000 ] - [ 0.0002648900000000, 0.0052269200000000, -0.0007952100000000 ] - [ 0.0000000000000000, 0.0039314700000000, -0.0005137500000000 ] - [ 0.0003361000000000, 0.0042905400000000, -0.0005073600000000 ] - [ -0.0003361000000000, 0.0042905400000000, -0.0005073600000000 ] - [ 0.0000000000000000, -0.0053186400000000, -0.0009006700000000 ] - [ -0.0000710000000000, -0.0048094200000000, -0.0006820300000000 ] - [ 0.0000710000000000, -0.0048094200000000, -0.0006820300000000 ] - [ 0.0000000000000000, -0.0049499400000000, -0.0008988800000000 ] - [ 0.0002266700000000, -0.0049600800000000, -0.0009011200000000 ] - [ -0.0002266700000000, -0.0049600800000000, -0.0009011200000000 ] - [ 0.0000000000000000, -0.0045886000000000, -0.0008878200000000 ] - [ 0.0000027200000000, -0.0047982800000000, -0.0006927600000000 ] - [ -0.0000027200000000, -0.0047982800000000, -0.0006927600000000 ] - [ 0.0000000000000000, -0.0048589500000000, -0.0006447200000000 ] - [ 0.0000091200000000, -0.0047901100000000, -0.0006863600000000 ] - [ -0.0000091200000000, -0.0047901100000000, -0.0006863600000000 ] - [ 0.0000113000000000, 0.0048149100000000, -0.0007064200000000 ] - [ -0.0000113000000000, 0.0048149100000000, -0.0007064200000000 ] - [ 0.0000000000000000, 0.0048134300000000, -0.0007119700000000 ] - [ 0.0000126200000000, 0.0048258300000000, -0.0007192200000000 ] - [ -0.0000126200000000, 0.0048258300000000, -0.0007192200000000 ] - [ 0.0000000000000000, 0.0048155500000000, -0.0007279900000000 ] - [ 0.0001472900000000, 0.0040357800000000, -0.0011747100000000 ] - [ -0.0001472900000000, 0.0040357800000000, -0.0011747100000000 ] - [ 0.0000000000000000, 0.0046489900000000, -0.0006737900000000 ] - [ -0.0019582900000000, 0.0042595000000000, 0.0006312600000000 ] - [ 0.0019582900000000, 0.0042595000000000, 0.0006312600000000 ] - [ 0.0000000000000000, 0.0049778300000000, -0.0007088800000000 ] - [ 0.0000357300000000, -0.0043926800000000, -0.0008308200000000 ] - [ -0.0000357300000000, -0.0043926800000000, -0.0008308200000000 ] - [ 0.0000000000000000, -0.0046814600000000, -0.0006677000000000 ] - [ 0.0000557700000000, -0.0051073900000000, -0.0007717800000000 ] - [ -0.0000557700000000, -0.0051073900000000, -0.0007717800000000 ] - [ 0.0000000000000000, -0.0049570600000000, -0.0007851700000000 ] - [ -0.0000215500000000, -0.0048063100000000, -0.0006785900000000 ] - [ 0.0000215500000000, -0.0048063100000000, -0.0006785900000000 ] - [ 0.0000000000000000, -0.0048182600000000, -0.0007092500000000 ] - [ 0.0001330800000000, -0.0049428200000000, -0.0007475800000000 ] - [ -0.0001330800000000, -0.0049428200000000, -0.0007475800000000 ] - [ 0.0000000000000000, -0.0048652100000000, -0.0006872600000000 ] - [ 0.0000000000000000, 0.0099494500000000, -0.0013193100000000 ] - [ 0.0000060400000000, 0.0079887300000000, -0.0001675700000000 ] - [ -0.0000060400000000, 0.0079887300000000, -0.0001675700000000 ] - [ 0.0000000000000000, 0.0081408300000000, -0.0000253600000000 ] - [ -0.0000195100000000, 0.0081653100000000, -0.0000528100000000 ] - [ 0.0000195100000000, 0.0081653100000000, -0.0000528100000000 ] - [ 0.0000000000000000, 0.0080271300000000, -0.0001602400000000 ] - [ 0.0000090600000000, 0.0080366300000000, -0.0001286800000000 ] - [ -0.0000090600000000, 0.0080366300000000, -0.0001286800000000 ] - [ 0.0000000000000000, 0.0080540700000000, -0.0001354600000000 ] - [ 0.0000234300000000, 0.0080377100000000, -0.0001400200000000 ] - [ -0.0000234300000000, 0.0080377100000000, -0.0001400200000000 ] - [ 0.0000000000000000, -0.0080346400000000, -0.0001091500000000 ] - [ 0.0000151300000000, -0.0080405500000000, -0.0001247100000000 ] - [ -0.0000151300000000, -0.0080405500000000, -0.0001247100000000 ] - [ 0.0000000000000000, -0.0080384200000000, -0.0001388000000000 ] - [ 0.0000143900000000, -0.0080385600000000, -0.0001308300000000 ] - [ -0.0000143900000000, -0.0080385600000000, -0.0001308300000000 ] - [ 0.0000000000000000, -0.0110319800000000, -0.0013911500000000 ] - [ 0.0001476000000000, -0.0080759400000000, -0.0000406800000000 ] - [ -0.0001476000000000, -0.0080759400000000, -0.0000406800000000 ] - [ 0.0000000000000000, -0.0075367600000000, -0.0005364900000000 ] - [ -0.0003582700000000, -0.0077386800000000, -0.0003034100000000 ] - [ 0.0003582700000000, -0.0077386800000000, -0.0003034100000000 ] - [ -0.0000900600000000, 0.0081339600000000, 0.0000035400000000 ] - [ 0.0000900600000000, 0.0081339600000000, 0.0000035400000000 ] - [ 0.0000000000000000, 0.0080852700000000, -0.0001223200000000 ] - [ 0.0004061900000000, 0.0081935400000000, 0.0003797000000000 ] - [ -0.0004061900000000, 0.0081935400000000, 0.0003797000000000 ] - [ 0.0000000000000000, 0.0079865200000000, -0.0001266200000000 ] - [ -0.0000492500000000, 0.0080360700000000, -0.0000894000000000 ] - [ 0.0000492500000000, 0.0080360700000000, -0.0000894000000000 ] - [ 0.0000000000000000, 0.0080365400000000, -0.0001315900000000 ] - [ 0.0000209000000000, 0.0080308500000000, -0.0001323000000000 ] - [ -0.0000209000000000, 0.0080308500000000, -0.0001323000000000 ] - [ 0.0000000000000000, 0.0080363000000000, -0.0001150900000000 ] - [ 0.0000012900000000, -0.0080442100000000, -0.0001070000000000 ] - [ -0.0000012900000000, -0.0080442100000000, -0.0001070000000000 ] - [ 0.0000000000000000, -0.0080411200000000, -0.0001110900000000 ] - [ 0.0000033200000000, -0.0080332900000000, -0.0001426200000000 ] - [ -0.0000033200000000, -0.0080332900000000, -0.0001426200000000 ] - [ 0.0000000000000000, -0.0080329700000000, -0.0001398400000000 ] - [ -0.0010478200000000, -0.0098634500000000, 0.0004216200000000 ] - [ 0.0010478200000000, -0.0098634500000000, 0.0004216200000000 ] - [ 0.0000000000000000, -0.0081095400000000, -0.0001447500000000 ] - [ 0.0000199300000000, -0.0078640200000000, -0.0002087800000000 ] - [ -0.0000199300000000, -0.0078640200000000, -0.0002087800000000 ] - [ 0.0000000000000000, -0.0079264200000000, -0.0001306700000000 ] - [ 0.0000000000000000, -0.0460084100000000, -0.0354141700000000 ] - [ -0.0000032900000000, 0.0026769900000000, 0.0007597000000000 ] - [ 0.0000032900000000, 0.0026769900000000, 0.0007597000000000 ] - [ 0.0000000000000000, 0.0033252700000000, 0.0007944700000000 ] - [ 0.0000558600000000, 0.0032739200000000, 0.0008190800000000 ] - [ -0.0000558600000000, 0.0032739200000000, 0.0008190800000000 ] - [ 0.0000000000000000, 0.0029077200000000, 0.0008447300000000 ] - [ 0.0000330300000000, 0.0029197800000000, 0.0008440100000000 ] - [ -0.0000330300000000, 0.0029197800000000, 0.0008440100000000 ] - [ 0.0000000000000000, 0.0029262100000000, 0.0008325100000000 ] - [ 0.0000314900000000, 0.0029271400000000, 0.0008395800000000 ] - [ -0.0000314900000000, 0.0029271400000000, 0.0008395800000000 ] - [ 0.0000000000000000, -0.0025932800000000, 0.0006756200000000 ] - [ 0.0000690800000000, -0.0029077600000000, 0.0008202000000000 ] - [ -0.0000690800000000, -0.0029077600000000, 0.0008202000000000 ] - [ 0.0000000000000000, -0.0029251100000000, 0.0009278900000000 ] - [ -0.0000675200000000, -0.0029838800000000, 0.0009971200000000 ] - [ 0.0000675200000000, -0.0029838800000000, 0.0009971200000000 ] - [ 0.0000000000000000, -0.0025941000000000, 0.0015698700000000 ] - [ 0.0000376200000000, -0.0029076600000000, 0.0008386600000000 ] - [ -0.0000376200000000, -0.0029076600000000, 0.0008386600000000 ] - [ 0.0000000000000000, -0.0029244400000000, 0.0007709500000000 ] - [ 0.0000442900000000, -0.0029834100000000, 0.0008594800000000 ] - [ -0.0000442900000000, -0.0029834100000000, 0.0008594800000000 ] - [ -0.0020496800000000, 0.0052657400000000, 0.0006232400000000 ] - [ 0.0020496800000000, 0.0052657400000000, 0.0006232400000000 ] - [ 0.0000000000000000, 0.0029218800000000, 0.0008081200000000 ] - [ 0.0011552700000000, 0.0052389700000000, 0.0012081400000000 ] - [ -0.0011552700000000, 0.0052389700000000, 0.0012081400000000 ] - [ 0.0000000000000000, 0.0029229000000000, 0.0008353700000000 ] - [ 0.0000233500000000, 0.0029164300000000, 0.0008442600000000 ] - [ -0.0000233500000000, 0.0029164300000000, 0.0008442600000000 ] - [ 0.0000000000000000, 0.0029183700000000, 0.0008318300000000 ] - [ 0.0000245300000000, 0.0029163400000000, 0.0008434000000000 ] - [ -0.0000245300000000, 0.0029163400000000, 0.0008434000000000 ] - [ 0.0000000000000000, 0.0029181700000000, 0.0008407600000000 ] - [ -0.0001683600000000, -0.0031023400000000, 0.0007358800000000 ] - [ 0.0001683600000000, -0.0031023400000000, 0.0007358800000000 ] - [ 0.0000000000000000, -0.0029359500000000, 0.0008058100000000 ] - [ 0.0000214400000000, -0.0028192700000000, 0.0008756400000000 ] - [ -0.0000214400000000, -0.0028192700000000, 0.0008756400000000 ] - [ 0.0000000000000000, -0.0028913400000000, 0.0008862300000000 ] - [ 0.0000338000000000, -0.0031028800000000, 0.0005753000000000 ] - [ -0.0000338000000000, -0.0031028800000000, 0.0005753000000000 ] - [ 0.0000000000000000, -0.0029365500000000, 0.0008168000000000 ] - [ 0.0000066000000000, -0.0028189000000000, 0.0008365000000000 ] - [ -0.0000066000000000, -0.0028189000000000, 0.0008365000000000 ] - [ 0.0000000000000000, -0.0028909300000000, 0.0008063200000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0047989400000000, -0.0006843100000000 ] - [ 0.0000158800000000, 0.0048076300000000, -0.0006797900000000 ] - [ -0.0000158800000000, 0.0048076300000000, -0.0006797900000000 ] - [ 0.0000000000000000, 0.0048469400000000, -0.0006939200000000 ] - [ 0.0000123700000000, 0.0048463800000000, -0.0006856400000000 ] - [ -0.0000123700000000, 0.0048463800000000, -0.0006856400000000 ] - [ 0.0000000000000000, -0.0397436800000000, -0.0347615400000000 ] - [ 0.0002786800000000, 0.0044179200000000, -0.0006037000000000 ] - [ -0.0002786800000000, 0.0044179200000000, -0.0006037000000000 ] - [ 0.0000000000000000, 0.0057190700000000, -0.0008969400000000 ] - [ -0.0003310800000000, 0.0053529500000000, -0.0008935500000000 ] - [ 0.0003310800000000, 0.0053529500000000, -0.0008935500000000 ] - [ 0.0000000000000000, -0.0043266400000000, -0.0005134800000000 ] - [ 0.0000809200000000, -0.0048313700000000, -0.0007151000000000 ] - [ -0.0000809200000000, -0.0048313700000000, -0.0007151000000000 ] - [ 0.0000000000000000, -0.0046948100000000, -0.0005074000000000 ] - [ -0.0002182400000000, -0.0046805700000000, -0.0004946000000000 ] - [ 0.0002182400000000, -0.0046805700000000, -0.0004946000000000 ] - [ 0.0000000000000000, -0.0050553900000000, -0.0005203400000000 ] - [ 0.0000070900000000, -0.0048426400000000, -0.0007040600000000 ] - [ -0.0000070900000000, -0.0048426400000000, -0.0007040600000000 ] - [ 0.0000000000000000, -0.0047868700000000, -0.0007625900000000 ] - [ 0.0000001800000000, -0.0048524400000000, -0.0007099400000000 ] - [ -0.0000001800000000, -0.0048524400000000, -0.0007099400000000 ] - [ -0.0000014800000000, 0.0048266300000000, -0.0006906500000000 ] - [ 0.0000014800000000, 0.0048266300000000, -0.0006906500000000 ] - [ 0.0000000000000000, 0.0048315700000000, -0.0006958800000000 ] - [ -0.0000028000000000, 0.0048157200000000, -0.0006776100000000 ] - [ 0.0000028000000000, 0.0048157200000000, -0.0006776100000000 ] - [ 0.0000000000000000, 0.0048297800000000, -0.0006790800000000 ] - [ -0.0001347000000000, 0.0056070600000000, -0.0002209100000000 ] - [ 0.0001347000000000, 0.0056070600000000, -0.0002209100000000 ] - [ 0.0000000000000000, 0.0049980800000000, -0.0007349100000000 ] - [ 0.0019641700000000, 0.0053698600000000, -0.0020209600000000 ] - [ -0.0019641700000000, 0.0053698600000000, -0.0020209600000000 ] - [ 0.0000000000000000, 0.0046645800000000, -0.0006988600000000 ] - [ -0.0000288600000000, -0.0052525200000000, -0.0005688800000000 ] - [ 0.0000288600000000, -0.0052525200000000, -0.0005688800000000 ] - [ 0.0000000000000000, -0.0049643100000000, -0.0007402300000000 ] - [ -0.0000455100000000, -0.0045325300000000, -0.0006248400000000 ] - [ 0.0000455100000000, -0.0045325300000000, -0.0006248400000000 ] - [ 0.0000000000000000, -0.0046867100000000, -0.0006217300000000 ] - [ 0.0000315400000000, -0.0048344100000000, -0.0007175600000000 ] - [ -0.0000315400000000, -0.0048344100000000, -0.0007175600000000 ] - [ 0.0000000000000000, -0.0048259100000000, -0.0006976800000000 ] - [ -0.0001227500000000, -0.0046985800000000, -0.0006497100000000 ] - [ 0.0001227500000000, -0.0046985800000000, -0.0006497100000000 ] - [ 0.0000000000000000, -0.0047799100000000, -0.0007200100000000 ] - [ 0.0000000000000000, 0.0061533300000000, 0.0010173400000000 ] - [ 0.0000143600000000, 0.0080833400000000, -0.0000866900000000 ] - [ -0.0000143600000000, 0.0080833400000000, -0.0000866900000000 ] - [ 0.0000000000000000, 0.0079285400000000, -0.0002394800000000 ] - [ 0.0000399600000000, 0.0079057400000000, -0.0002020000000000 ] - [ -0.0000399600000000, 0.0079057400000000, -0.0002020000000000 ] - [ 0.0000000000000000, 0.0080420800000000, -0.0001044100000000 ] - [ 0.0000111000000000, 0.0080348200000000, -0.0001258800000000 ] - [ -0.0000111000000000, 0.0080348200000000, -0.0001258800000000 ] - [ 0.0000000000000000, 0.0080156200000000, -0.0001290000000000 ] - [ -0.0000030400000000, 0.0080342600000000, -0.0001145700000000 ] - [ 0.0000030400000000, 0.0080342600000000, -0.0001145700000000 ] - [ 0.0000000000000000, -0.0080350600000000, -0.0001546300000000 ] - [ 0.0000050000000000, -0.0080314200000000, -0.0001289700000000 ] - [ -0.0000050000000000, -0.0080314200000000, -0.0001289700000000 ] - [ 0.0000000000000000, -0.0080314600000000, -0.0001252500000000 ] - [ 0.0000058900000000, -0.0080335100000000, -0.0001235800000000 ] - [ -0.0000058900000000, -0.0080335100000000, -0.0001235800000000 ] - [ 0.0000000000000000, -0.0050004600000000, 0.0011854500000000 ] - [ -0.0001280000000000, -0.0079971900000000, -0.0002136000000000 ] - [ 0.0001280000000000, -0.0079971900000000, -0.0002136000000000 ] - [ 0.0000000000000000, -0.0085402000000000, 0.0002829100000000 ] - [ 0.0003785300000000, -0.0083328700000000, 0.0000497900000000 ] - [ -0.0003785300000000, -0.0083328700000000, 0.0000497900000000 ] - [ 0.0001110600000000, 0.0079360200000000, -0.0002579300000000 ] - [ -0.0001110600000000, 0.0079360200000000, -0.0002579300000000 ] - [ 0.0000000000000000, 0.0079836100000000, -0.0001422200000000 ] - [ -0.0003901900000000, 0.0078807300000000, -0.0006388900000000 ] - [ 0.0003901900000000, 0.0078807300000000, -0.0006388900000000 ] - [ 0.0000000000000000, 0.0080833400000000, -0.0001376200000000 ] - [ 0.0000693600000000, 0.0080356500000000, -0.0001649900000000 ] - [ -0.0000693600000000, 0.0080356500000000, -0.0001649900000000 ] - [ 0.0000000000000000, 0.0080330600000000, -0.0001329500000000 ] - [ -0.0000008200000000, 0.0080408500000000, -0.0001225900000000 ] - [ 0.0000008200000000, 0.0080408500000000, -0.0001225900000000 ] - [ 0.0000000000000000, 0.0080328900000000, -0.0001501100000000 ] - [ 0.0000188600000000, -0.0080277000000000, -0.0001472100000000 ] - [ -0.0000188600000000, -0.0080277000000000, -0.0001472100000000 ] - [ 0.0000000000000000, -0.0080285900000000, -0.0001533100000000 ] - [ 0.0000169800000000, -0.0080388100000000, -0.0001115200000000 ] - [ -0.0000169800000000, -0.0080388100000000, -0.0001115200000000 ] - [ 0.0000000000000000, -0.0080366000000000, -0.0001237100000000 ] - [ 0.0010805000000000, -0.0062006600000000, -0.0006828200000000 ] - [ -0.0010805000000000, -0.0062006600000000, -0.0006828200000000 ] - [ 0.0000000000000000, -0.0079599800000000, -0.0001190700000000 ] - [ -0.0000004300000000, -0.0082085600000000, -0.0000453500000000 ] - [ 0.0000004300000000, -0.0082085600000000, -0.0000453500000000 ] - [ 0.0000000000000000, -0.0081437300000000, -0.0001330500000000 ] - [ 0.0000000000000000, 0.0505285000000000, 0.0356294500000000 ] - [ 0.0000555800000000, 0.0031593100000000, 0.0009027000000000 ] - [ -0.0000555800000000, 0.0031593100000000, 0.0009027000000000 ] - [ 0.0000000000000000, 0.0025059100000000, 0.0008583000000000 ] - [ 0.0000003100000000, 0.0025596500000000, 0.0008421300000000 ] - [ -0.0000003100000000, 0.0025596500000000, 0.0008421300000000 ] - [ 0.0000000000000000, 0.0029252400000000, 0.0008069500000000 ] - [ 0.0000214600000000, 0.0029149800000000, 0.0008163800000000 ] - [ -0.0000214600000000, 0.0029149800000000, 0.0008163800000000 ] - [ 0.0000000000000000, 0.0029068300000000, 0.0008189300000000 ] - [ 0.0000230900000000, 0.0029084400000000, 0.0008215200000000 ] - [ -0.0000230900000000, 0.0029084400000000, 0.0008215200000000 ] - [ 0.0000000000000000, -0.0032385100000000, 0.0009753500000000 ] - [ -0.0000145000000000, -0.0029281600000000, 0.0008405500000000 ] - [ 0.0000145000000000, -0.0029281600000000, 0.0008405500000000 ] - [ 0.0000000000000000, -0.0029088700000000, 0.0007244400000000 ] - [ 0.0001232200000000, -0.0028512500000000, 0.0006621200000000 ] - [ -0.0001232200000000, -0.0028512500000000, 0.0006621200000000 ] - [ 0.0000000000000000, -0.0032392100000000, 0.0000844700000000 ] - [ 0.0000170700000000, -0.0029280700000000, 0.0008217800000000 ] - [ -0.0000170700000000, -0.0029280700000000, 0.0008217800000000 ] - [ 0.0000000000000000, -0.0029081400000000, 0.0008804200000000 ] - [ 0.0000103000000000, -0.0028507900000000, 0.0007998100000000 ] - [ -0.0000103000000000, -0.0028507900000000, 0.0007998100000000 ] - [ 0.0020850900000000, 0.0005856500000000, 0.0010295000000000 ] - [ -0.0020850900000000, 0.0005856500000000, 0.0010295000000000 ] - [ 0.0000000000000000, 0.0029104500000000, 0.0008444200000000 ] - [ -0.0011214900000000, 0.0005588700000000, 0.0004451900000000 ] - [ 0.0011214900000000, 0.0005588700000000, 0.0004451900000000 ] - [ 0.0000000000000000, 0.0029114600000000, 0.0008174000000000 ] - [ 0.0000313600000000, 0.0029190800000000, 0.0008171900000000 ] - [ -0.0000313600000000, 0.0029190800000000, 0.0008171900000000 ] - [ 0.0000000000000000, 0.0029154500000000, 0.0008215900000000 ] - [ 0.0000300700000000, 0.0029190600000000, 0.0008175500000000 ] - [ -0.0000300700000000, 0.0029190600000000, 0.0008175500000000 ] - [ 0.0000000000000000, 0.0029150200000000, 0.0008107100000000 ] - [ 0.0002225600000000, -0.0027327600000000, 0.0009250000000000 ] - [ -0.0002225600000000, -0.0027327600000000, 0.0009250000000000 ] - [ 0.0000000000000000, -0.0028973500000000, 0.0008461500000000 ] - [ 0.0000331400000000, -0.0030167400000000, 0.0007849300000000 ] - [ -0.0000331400000000, -0.0030167400000000, 0.0007849300000000 ] - [ 0.0000000000000000, -0.0029427800000000, 0.0007653600000000 ] - [ 0.0000208700000000, -0.0027332300000000, 0.0010853700000000 ] - [ -0.0000208700000000, -0.0027332300000000, 0.0010853700000000 ] - [ 0.0000000000000000, -0.0028978300000000, 0.0008355800000000 ] - [ 0.0000479300000000, -0.0030163700000000, 0.0008241900000000 ] - [ -0.0000479300000000, -0.0030163700000000, 0.0008241900000000 ] - [ 0.0000000000000000, -0.0029421500000000, 0.0008452000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0047575700000000, -0.0008475200000000 ] - [ 0.0000154200000000, 0.0047886100000000, -0.0008261300000000 ] - [ -0.0000154200000000, 0.0047886100000000, -0.0008261300000000 ] - [ 0.0000000000000000, 0.0048009000000000, -0.0008360600000000 ] - [ 0.0000305600000000, 0.0048046200000000, -0.0008247200000000 ] - [ -0.0000305600000000, 0.0048046200000000, -0.0008247200000000 ] - [ 0.0000000000000000, 0.0453408800000000, 0.0353816400000000 ] - [ -0.0003738100000000, 0.0045669300000000, -0.0000089900000000 ] - [ 0.0003738100000000, 0.0045669300000000, -0.0000089900000000 ] - [ 0.0000000000000000, 0.0049186300000000, -0.0003324000000000 ] - [ 0.0000689600000000, 0.0049176400000000, -0.0003960000000000 ] - [ -0.0000689600000000, 0.0049176400000000, -0.0003960000000000 ] - [ 0.0000000000000000, -0.0035926800000000, -0.0006897500000000 ] - [ 0.0001651900000000, -0.0047935600000000, -0.0007108900000000 ] - [ -0.0001651900000000, -0.0047935600000000, -0.0007108900000000 ] - [ 0.0000000000000000, -0.0049621200000000, -0.0008110300000000 ] - [ 0.0003041000000000, -0.0049944300000000, -0.0008381800000000 ] - [ -0.0003041000000000, -0.0049944300000000, -0.0008381800000000 ] - [ 0.0000000000000000, -0.0048377100000000, -0.0008894300000000 ] - [ -0.0000543900000000, -0.0048636400000000, -0.0007830500000000 ] - [ 0.0000543900000000, -0.0048636400000000, -0.0007830500000000 ] - [ 0.0000000000000000, -0.0046935600000000, -0.0008372300000000 ] - [ 0.0000434000000000, -0.0046635000000000, -0.0008333100000000 ] - [ -0.0000434000000000, -0.0046635000000000, -0.0008333100000000 ] - [ -0.0000140400000000, 0.0047874200000000, -0.0008383100000000 ] - [ 0.0000140400000000, 0.0047874200000000, -0.0008383100000000 ] - [ 0.0000000000000000, 0.0048096900000000, -0.0008233400000000 ] - [ -0.0000063500000000, 0.0047664700000000, -0.0008245000000000 ] - [ 0.0000063500000000, 0.0047664700000000, -0.0008245000000000 ] - [ 0.0000000000000000, 0.0047931600000000, -0.0008263700000000 ] - [ 0.0000140900000000, 0.0048591300000000, -0.0003588700000000 ] - [ -0.0000140900000000, 0.0048591300000000, -0.0003588700000000 ] - [ 0.0000000000000000, 0.0047578700000000, -0.0004775200000000 ] - [ -0.0014410700000000, 0.0043226400000000, 0.0014623600000000 ] - [ 0.0014410700000000, 0.0043226400000000, 0.0014623600000000 ] - [ 0.0000000000000000, 0.0048704600000000, -0.0004140800000000 ] - [ -0.0002511300000000, -0.0049210600000000, -0.0008868500000000 ] - [ 0.0002511300000000, -0.0049210600000000, -0.0008868500000000 ] - [ 0.0000000000000000, -0.0048532000000000, -0.0007063100000000 ] - [ -0.0001391400000000, -0.0046739600000000, -0.0006904400000000 ] - [ 0.0001391400000000, -0.0046739600000000, -0.0006904400000000 ] - [ 0.0000000000000000, -0.0048335900000000, -0.0007228500000000 ] - [ 0.0000156100000000, -0.0047882400000000, -0.0009318900000000 ] - [ -0.0000156100000000, -0.0047882400000000, -0.0009318900000000 ] - [ 0.0000000000000000, -0.0048813100000000, -0.0008116500000000 ] - [ 0.0000469500000000, -0.0048139000000000, -0.0007839200000000 ] - [ -0.0000469500000000, -0.0048139000000000, -0.0007839200000000 ] - [ 0.0000000000000000, -0.0047809800000000, -0.0007606000000000 ] - [ 0.0000000000000000, 0.0063481500000000, 0.0004287000000000 ] - [ -0.0000586400000000, 0.0080135300000000, -0.0001040900000000 ] - [ 0.0000586400000000, 0.0080135300000000, -0.0001040900000000 ] - [ 0.0000000000000000, 0.0080403700000000, -0.0001070000000000 ] - [ -0.0000584500000000, 0.0081149400000000, -0.0001239000000000 ] - [ 0.0000584500000000, 0.0081149400000000, -0.0001239000000000 ] - [ 0.0000000000000000, 0.0080409900000000, -0.0000908700000000 ] - [ 0.0000307700000000, 0.0080557400000000, -0.0001030700000000 ] - [ -0.0000307700000000, 0.0080557400000000, -0.0001030700000000 ] - [ 0.0000000000000000, 0.0080346900000000, -0.0001299300000000 ] - [ 0.0000152800000000, 0.0080273500000000, -0.0001180700000000 ] - [ -0.0000152800000000, 0.0080273500000000, -0.0001180700000000 ] - [ 0.0000000000000000, -0.0080533300000000, -0.0001281600000000 ] - [ 0.0000010600000000, -0.0080456100000000, -0.0000914500000000 ] - [ -0.0000010600000000, -0.0080456100000000, -0.0000914500000000 ] - [ 0.0000000000000000, -0.0080393300000000, -0.0001141800000000 ] - [ -0.0000028600000000, -0.0080495600000000, -0.0001086400000000 ] - [ 0.0000028600000000, -0.0080495600000000, -0.0001086400000000 ] - [ 0.0000000000000000, -0.0098377400000000, -0.0028003500000000 ] - [ 0.0000599100000000, -0.0078708300000000, -0.0002184300000000 ] - [ -0.0000599100000000, -0.0078708300000000, -0.0002184300000000 ] - [ 0.0000000000000000, -0.0084714100000000, 0.0000432200000000 ] - [ 0.0001333300000000, -0.0081710500000000, -0.0001460200000000 ] - [ -0.0001333300000000, -0.0081710500000000, -0.0001460200000000 ] - [ 0.0003232200000000, 0.0078004400000000, -0.0002188900000000 ] - [ -0.0003232200000000, 0.0078004400000000, -0.0002188900000000 ] - [ 0.0000000000000000, 0.0080165700000000, -0.0001088700000000 ] - [ 0.0005326200000000, 0.0084850300000000, 0.0005899500000000 ] - [ -0.0005326200000000, 0.0084850300000000, 0.0005899500000000 ] - [ 0.0000000000000000, 0.0080369200000000, -0.0001266100000000 ] - [ -0.0000197200000000, 0.0080573500000000, -0.0001081100000000 ] - [ 0.0000197200000000, 0.0080573500000000, -0.0001081100000000 ] - [ 0.0000000000000000, 0.0080443500000000, -0.0001263700000000 ] - [ 0.0000064800000000, 0.0080514200000000, -0.0000933900000000 ] - [ -0.0000064800000000, 0.0080514200000000, -0.0000933900000000 ] - [ 0.0000000000000000, 0.0080655400000000, -0.0000541300000000 ] - [ 0.0000241900000000, -0.0080415300000000, -0.0001198100000000 ] - [ -0.0000241900000000, -0.0080415300000000, -0.0001198100000000 ] - [ 0.0000000000000000, -0.0080432700000000, -0.0000980400000000 ] - [ 0.0000284800000000, -0.0080448300000000, -0.0000778600000000 ] - [ -0.0000284800000000, -0.0080448300000000, -0.0000778600000000 ] - [ 0.0000000000000000, -0.0080507400000000, -0.0001044300000000 ] - [ -0.0044814400000000, -0.0083652300000000, 0.0039644600000000 ] - [ 0.0044814400000000, -0.0083652300000000, 0.0039644600000000 ] - [ 0.0000000000000000, -0.0080360000000000, -0.0002793700000000 ] - [ -0.0000300900000000, -0.0080235500000000, -0.0001876700000000 ] - [ 0.0000300900000000, -0.0080235500000000, -0.0001876700000000 ] - [ 0.0000000000000000, -0.0080184300000000, -0.0001965900000000 ] - [ 0.0000000000000000, -0.0332189500000000, -0.0470951300000000 ] - [ 0.0000725900000000, 0.0028459700000000, 0.0004082900000000 ] - [ -0.0000725900000000, 0.0028459700000000, 0.0004082900000000 ] - [ 0.0000000000000000, 0.0028852900000000, 0.0006748900000000 ] - [ -0.0000056700000000, 0.0029062900000000, 0.0006655600000000 ] - [ 0.0000056700000000, 0.0029062900000000, 0.0006655600000000 ] - [ 0.0000000000000000, 0.0029353500000000, 0.0009451600000000 ] - [ 0.0000190000000000, 0.0029313600000000, 0.0009294400000000 ] - [ -0.0000190000000000, 0.0029313600000000, 0.0009294400000000 ] - [ 0.0000000000000000, 0.0029233200000000, 0.0009304200000000 ] - [ 0.0000138300000000, 0.0029269000000000, 0.0009397900000000 ] - [ -0.0000138300000000, 0.0029269000000000, 0.0009397900000000 ] - [ 0.0000000000000000, -0.0036506300000000, 0.0011547600000000 ] - [ -0.0000249400000000, -0.0029263400000000, 0.0008622700000000 ] - [ 0.0000249400000000, -0.0029263400000000, 0.0008622700000000 ] - [ 0.0000000000000000, -0.0028625900000000, 0.0009014800000000 ] - [ -0.0000915300000000, -0.0029472900000000, 0.0009709200000000 ] - [ 0.0000915300000000, -0.0029472900000000, 0.0009709200000000 ] - [ 0.0000000000000000, -0.0027673900000000, 0.0011585900000000 ] - [ 0.0000393000000000, -0.0029075700000000, 0.0008618000000000 ] - [ -0.0000393000000000, -0.0029075700000000, 0.0008618000000000 ] - [ 0.0000000000000000, -0.0030182600000000, 0.0009006400000000 ] - [ 0.0000076000000000, -0.0030852000000000, 0.0009713100000000 ] - [ -0.0000076000000000, -0.0030852000000000, 0.0009713100000000 ] - [ -0.0003823800000000, 0.0032946400000000, 0.0003373900000000 ] - [ 0.0003823800000000, 0.0032946400000000, 0.0003373900000000 ] - [ 0.0000000000000000, 0.0029255800000000, 0.0006734900000000 ] - [ 0.0000855500000000, 0.0027216600000000, 0.0003396200000000 ] - [ -0.0000855500000000, 0.0027216600000000, 0.0003396200000000 ] - [ 0.0000000000000000, 0.0028986100000000, 0.0006736000000000 ] - [ 0.0000414600000000, 0.0029309900000000, 0.0009364100000000 ] - [ -0.0000414600000000, 0.0029309900000000, 0.0009364100000000 ] - [ 0.0000000000000000, 0.0029318500000000, 0.0009239300000000 ] - [ 0.0000316200000000, 0.0029310500000000, 0.0009362700000000 ] - [ -0.0000316200000000, 0.0029310500000000, 0.0009362700000000 ] - [ 0.0000000000000000, 0.0029220100000000, 0.0009237000000000 ] - [ 0.0004304300000000, -0.0026655600000000, 0.0010353700000000 ] - [ -0.0004304300000000, -0.0026655600000000, 0.0010353700000000 ] - [ 0.0000000000000000, -0.0029074800000000, 0.0008580300000000 ] - [ 0.0000587200000000, -0.0029239000000000, 0.0008623600000000 ] - [ -0.0000587200000000, -0.0029239000000000, 0.0008623600000000 ] - [ 0.0000000000000000, -0.0028975500000000, 0.0008430000000000 ] - [ 0.0000566100000000, -0.0028232500000000, 0.0010358400000000 ] - [ -0.0000566100000000, -0.0028232500000000, 0.0010358400000000 ] - [ 0.0000000000000000, -0.0028969000000000, 0.0008576100000000 ] - [ 0.0000144500000000, -0.0029628500000000, 0.0008616200000000 ] - [ -0.0000144500000000, -0.0029628500000000, 0.0008616200000000 ] - [ 0.0000000000000000, -0.0029769500000000, 0.0008422000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0048875300000000, -0.0005590000000000 ] - [ -0.0000057700000000, 0.0048521800000000, -0.0005701000000000 ] - [ 0.0000057700000000, 0.0048521800000000, -0.0005701000000000 ] - [ 0.0000000000000000, 0.0048435000000000, -0.0005705500000000 ] - [ -0.0000211700000000, 0.0048360800000000, -0.0005715200000000 ] - [ 0.0000211700000000, 0.0048360800000000, -0.0005715200000000 ] - [ 0.0000000000000000, -0.0344461700000000, -0.0360786300000000 ] - [ 0.0003874400000000, 0.0050744600000000, -0.0013882900000000 ] - [ -0.0003874400000000, 0.0050744600000000, -0.0013882900000000 ] - [ 0.0000000000000000, 0.0047197700000000, -0.0010762200000000 ] - [ -0.0000569600000000, 0.0047201800000000, -0.0010019300000000 ] - [ 0.0000569600000000, 0.0047201800000000, -0.0010019300000000 ] - [ 0.0000000000000000, -0.0060675800000000, -0.0007209700000000 ] - [ -0.0001581100000000, -0.0048463100000000, -0.0006870300000000 ] - [ 0.0001581100000000, -0.0048463100000000, -0.0006870300000000 ] - [ 0.0000000000000000, -0.0046799200000000, -0.0005964100000000 ] - [ -0.0002993300000000, -0.0046423800000000, -0.0005573900000000 ] - [ 0.0002993300000000, -0.0046423800000000, -0.0005573900000000 ] - [ 0.0000000000000000, -0.0048065300000000, -0.0005172100000000 ] - [ 0.0000644800000000, -0.0047766400000000, -0.0006132400000000 ] - [ -0.0000644800000000, -0.0047766400000000, -0.0006132400000000 ] - [ 0.0000000000000000, -0.0049508700000000, -0.0005689400000000 ] - [ -0.0000333400000000, -0.0049769100000000, -0.0005629700000000 ] - [ 0.0000333400000000, -0.0049769100000000, -0.0005629700000000 ] - [ 0.0000243100000000, 0.0048535200000000, -0.0005577100000000 ] - [ -0.0000243100000000, 0.0048535200000000, -0.0005577100000000 ] - [ 0.0000000000000000, 0.0048344700000000, -0.0005836300000000 ] - [ 0.0000165100000000, 0.0048749300000000, -0.0005718600000000 ] - [ -0.0000165100000000, 0.0048749300000000, -0.0005718600000000 ] - [ 0.0000000000000000, 0.0048514500000000, -0.0005805800000000 ] - [ -0.0000047700000000, 0.0047845100000000, -0.0010366200000000 ] - [ 0.0000047700000000, 0.0047845100000000, -0.0010366200000000 ] - [ 0.0000000000000000, 0.0048865100000000, -0.0009318800000000 ] - [ 0.0013837500000000, 0.0052684500000000, -0.0028382500000000 ] - [ -0.0013837500000000, 0.0052684500000000, -0.0028382500000000 ] - [ 0.0000000000000000, 0.0047735100000000, -0.0009950500000000 ] - [ 0.0002640200000000, -0.0047165800000000, -0.0005094100000000 ] - [ -0.0002640200000000, -0.0047165800000000, -0.0005094100000000 ] - [ 0.0000000000000000, -0.0047902800000000, -0.0007024800000000 ] - [ 0.0001516900000000, -0.0049692700000000, -0.0007082500000000 ] - [ -0.0001516900000000, -0.0049692700000000, -0.0007082500000000 ] - [ 0.0000000000000000, -0.0048103000000000, -0.0006856100000000 ] - [ -0.0000060700000000, -0.0048522400000000, -0.0004641300000000 ] - [ 0.0000060700000000, -0.0048522400000000, -0.0004641300000000 ] - [ 0.0000000000000000, -0.0047624700000000, -0.0005951800000000 ] - [ -0.0000372100000000, -0.0048267300000000, -0.0006120800000000 ] - [ 0.0000372100000000, -0.0048267300000000, -0.0006120800000000 ] - [ 0.0000000000000000, -0.0048632500000000, -0.0006462400000000 ] - [ 0.0000000000000000, 0.0097572000000000, -0.0007135700000000 ] - [ 0.0000797700000000, 0.0080584700000000, -0.0001490900000000 ] - [ -0.0000797700000000, 0.0080584700000000, -0.0001490900000000 ] - [ 0.0000000000000000, 0.0080300800000000, -0.0001562000000000 ] - [ 0.0000796100000000, 0.0079556500000000, -0.0001288500000000 ] - [ -0.0000796100000000, 0.0079556500000000, -0.0001288500000000 ] - [ 0.0000000000000000, 0.0080282800000000, -0.0001726100000000 ] - [ -0.0000108100000000, 0.0080158100000000, -0.0001506900000000 ] - [ 0.0000108100000000, 0.0080158100000000, -0.0001506900000000 ] - [ 0.0000000000000000, 0.0080347700000000, -0.0001335000000000 ] - [ 0.0000047800000000, 0.0080443900000000, -0.0001355200000000 ] - [ -0.0000047800000000, 0.0080443900000000, -0.0001355200000000 ] - [ 0.0000000000000000, -0.0080160300000000, -0.0001341900000000 ] - [ 0.0000192600000000, -0.0080263300000000, -0.0001616200000000 ] - [ -0.0000192600000000, -0.0080263300000000, -0.0001616200000000 ] - [ 0.0000000000000000, -0.0080306000000000, -0.0001490400000000 ] - [ 0.0000232600000000, -0.0080225000000000, -0.0001445200000000 ] - [ -0.0000232600000000, -0.0080225000000000, -0.0001445200000000 ] - [ 0.0000000000000000, -0.0061881000000000, 0.0025523500000000 ] - [ -0.0000408300000000, -0.0082015800000000, -0.0000341500000000 ] - [ 0.0000408300000000, -0.0082015800000000, -0.0000341500000000 ] - [ 0.0000000000000000, -0.0076005200000000, -0.0003013100000000 ] - [ -0.0001154300000000, -0.0078991300000000, -0.0001061600000000 ] - [ 0.0001154300000000, -0.0078991300000000, -0.0001061600000000 ] - [ -0.0003095300000000, 0.0082765600000000, -0.0000325100000000 ] - [ 0.0003095300000000, 0.0082765600000000, -0.0000325100000000 ] - [ 0.0000000000000000, 0.0080533700000000, -0.0001542900000000 ] - [ -0.0005257300000000, 0.0075761600000000, -0.0008608500000000 ] - [ 0.0005257300000000, 0.0075761600000000, -0.0008608500000000 ] - [ 0.0000000000000000, 0.0080326900000000, -0.0001365500000000 ] - [ 0.0000400500000000, 0.0080146000000000, -0.0001454600000000 ] - [ -0.0000400500000000, 0.0080146000000000, -0.0001454600000000 ] - [ 0.0000000000000000, 0.0080253700000000, -0.0001372800000000 ] - [ 0.0000139300000000, 0.0080204200000000, -0.0001601600000000 ] - [ -0.0000139300000000, 0.0080204200000000, -0.0001601600000000 ] - [ 0.0000000000000000, 0.0080039600000000, -0.0002091000000000 ] - [ -0.0000042800000000, -0.0080305400000000, -0.0001330700000000 ] - [ 0.0000042800000000, -0.0080305400000000, -0.0001330700000000 ] - [ 0.0000000000000000, -0.0080264900000000, -0.0001651700000000 ] - [ -0.0000085800000000, -0.0080273100000000, -0.0001758000000000 ] - [ 0.0000085800000000, -0.0080273100000000, -0.0001758000000000 ] - [ 0.0000000000000000, -0.0080188400000000, -0.0001585600000000 ] - [ 0.0044491300000000, -0.0077047400000000, -0.0041646900000000 ] - [ -0.0044491300000000, -0.0077047400000000, -0.0041646900000000 ] - [ 0.0000000000000000, -0.0080339300000000, 0.0000165700000000 ] - [ 0.0000503900000000, -0.0080474400000000, -0.0000647200000000 ] - [ -0.0000503900000000, -0.0080474400000000, -0.0000647200000000 ] - [ 0.0000000000000000, -0.0080509100000000, -0.0000656400000000 ] - [ 0.0000000000000000, 0.0378204400000000, 0.0478944400000000 ] - [ -0.0000210300000000, 0.0029889700000000, 0.0012540700000000 ] - [ 0.0000210300000000, 0.0029889700000000, 0.0012540700000000 ] - [ 0.0000000000000000, 0.0029492500000000, 0.0009783700000000 ] - [ 0.0000593600000000, 0.0029296600000000, 0.0009971600000000 ] - [ -0.0000593600000000, 0.0029296600000000, 0.0009971600000000 ] - [ 0.0000000000000000, 0.0028975800000000, 0.0007054300000000 ] - [ 0.0000356400000000, 0.0029038000000000, 0.0007301400000000 ] - [ -0.0000356400000000, 0.0029038000000000, 0.0007301400000000 ] - [ 0.0000000000000000, 0.0029100600000000, 0.0007201800000000 ] - [ 0.0000410600000000, 0.0029088200000000, 0.0007199400000000 ] - [ -0.0000410600000000, 0.0029088200000000, 0.0007199400000000 ] - [ 0.0000000000000000, -0.0021653400000000, 0.0004877900000000 ] - [ 0.0000804900000000, -0.0029094900000000, 0.0007982700000000 ] - [ -0.0000804900000000, -0.0029094900000000, 0.0007982700000000 ] - [ 0.0000000000000000, -0.0029723900000000, 0.0007504600000000 ] - [ 0.0001478900000000, -0.0028877400000000, 0.0006875300000000 ] - [ -0.0001478900000000, -0.0028877400000000, 0.0006875300000000 ] - [ 0.0000000000000000, -0.0030672700000000, 0.0004918500000000 ] - [ 0.0000152400000000, -0.0029281000000000, 0.0007979000000000 ] - [ -0.0000152400000000, -0.0029281000000000, 0.0007979000000000 ] - [ 0.0000000000000000, -0.0028148800000000, 0.0007495300000000 ] - [ 0.0000465100000000, -0.0027502700000000, 0.0006879000000000 ] - [ -0.0000465100000000, -0.0027502700000000, 0.0006879000000000 ] - [ 0.0004452200000000, 0.0025317500000000, 0.0013247300000000 ] - [ -0.0004452200000000, 0.0025317500000000, 0.0013247300000000 ] - [ 0.0000000000000000, 0.0029077300000000, 0.0009796000000000 ] - [ -0.0000259100000000, 0.0031279700000000, 0.0013268400000000 ] - [ 0.0000259100000000, 0.0031279700000000, 0.0013268400000000 ] - [ 0.0000000000000000, 0.0029351800000000, 0.0009797100000000 ] - [ 0.0000129600000000, 0.0029049300000000, 0.0007233500000000 ] - [ -0.0000129600000000, 0.0029049300000000, 0.0007233500000000 ] - [ 0.0000000000000000, 0.0029023000000000, 0.0007274700000000 ] - [ 0.0000229000000000, 0.0029043700000000, 0.0007233700000000 ] - [ -0.0000229000000000, 0.0029043700000000, 0.0007233700000000 ] - [ 0.0000000000000000, 0.0029114700000000, 0.0007271000000000 ] - [ -0.0003828500000000, -0.0031759600000000, 0.0006226800000000 ] - [ 0.0003828500000000, -0.0031759600000000, 0.0006226800000000 ] - [ 0.0000000000000000, -0.0029264200000000, 0.0007940200000000 ] - [ -0.0000044300000000, -0.0029118800000000, 0.0007984900000000 ] - [ 0.0000044300000000, -0.0029118800000000, 0.0007984900000000 ] - [ 0.0000000000000000, -0.0029368800000000, 0.0008092400000000 ] - [ -0.0000017100000000, -0.0030126100000000, 0.0006231300000000 ] - [ 0.0000017100000000, -0.0030126100000000, 0.0006231300000000 ] - [ 0.0000000000000000, -0.0029372300000000, 0.0007936800000000 ] - [ 0.0000401900000000, -0.0028724100000000, 0.0007977400000000 ] - [ -0.0000401900000000, -0.0028724100000000, 0.0007977400000000 ] - [ 0.0000000000000000, -0.0028563400000000, 0.0008085600000000 ]