# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e16ccd52-4b2d-4934-a2a0-0b266784498c/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 Hg2P3Br / Pbcn (60) / materials id 28874](https://mdr.nims.go.jp/datasets/1bbeed7b-423b-4e8b-b47f-3298d8853feb) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.987334720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.830700909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.824241590000000 ] # c points: - symbol: P # 1 coordinates: [ 0.114457960000000, 0.010598440000000, 0.078125970000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.385542040000000, 0.489401560000000, 0.578125970000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.614457960000000, 0.489401560000000, 0.921874030000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.885542040000000, 0.010598440000000, 0.421874030000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.885542040000000, 0.989401560000000, 0.921874030000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.614457960000000, 0.510598440000000, 0.421874030000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.385542040000000, 0.510598440000000, 0.078125970000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.178268020000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.500000000000000, 0.678268020000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.821731980000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.500000000000000, 0.321731980000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.114457960000000, 0.989401560000000, 0.578125970000000 ] mass: 30.973762 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.113246650000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.886753350000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.386753350000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.613246650000000, 0.250000000000000 ] mass: 79.904000 - symbol: Hg # 17 coordinates: [ 0.214956130000000, 0.670556600000000, 0.894491860000000 ] mass: 200.590000 - symbol: Hg # 18 coordinates: [ 0.785043870000000, 0.670556600000000, 0.605508140000000 ] mass: 200.590000 - symbol: Hg # 19 coordinates: [ 0.714956130000000, 0.829443400000000, 0.105508140000000 ] mass: 200.590000 - symbol: Hg # 20 coordinates: [ 0.285043870000000, 0.829443400000000, 0.394491860000000 ] mass: 200.590000 - symbol: Hg # 21 coordinates: [ 0.285043870000000, 0.170556600000000, 0.894491860000000 ] mass: 200.590000 - symbol: Hg # 22 coordinates: [ 0.214956130000000, 0.329443400000000, 0.394491860000000 ] mass: 200.590000 - symbol: Hg # 23 coordinates: [ 0.785043870000000, 0.329443400000000, 0.105508140000000 ] mass: 200.590000 - symbol: Hg # 24 coordinates: [ 0.714956130000000, 0.170556600000000, 0.605508140000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.125198208796238, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113241294229271, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127807914479287 ] # c*unit_cell: lattice: - [ 7.987334720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.830700909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.824241590000000 ] # c points: - symbol: P # 1 coordinates: [ 0.114457960000000, 0.010598440000000, 0.078125970000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.385542040000000, 0.489401560000000, 0.578125970000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.614457960000000, 0.489401560000000, 0.921874030000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.885542040000000, 0.010598440000000, 0.421874030000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.885542040000000, 0.989401560000000, 0.921874030000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.614457960000000, 0.510598440000000, 0.421874030000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.385542040000000, 0.510598440000000, 0.078125970000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.000000000000000, 0.178268020000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.500000000000000, 0.678268020000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.000000000000000, 0.821731980000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.500000000000000, 0.321731980000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.114457960000000, 0.989401560000000, 0.578125970000000 ] mass: 30.973762 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.113246650000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.886753350000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.386753350000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.613246650000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.214956130000000, 0.670556600000000, 0.894491860000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.785043870000000, 0.670556600000000, 0.605508140000000 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.714956130000000, 0.829443400000000, 0.105508140000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.285043870000000, 0.829443400000000, 0.394491860000000 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.285043870000000, 0.170556600000000, 0.894491860000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.214956130000000, 0.329443400000000, 0.394491860000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.785043870000000, 0.329443400000000, 0.105508140000000 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.714956130000000, 0.170556600000000, 0.605508140000000 ] mass: 200.590000 reduced_to: 24supercell: lattice: - [ 15.974669440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.830700909999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.648483179999999 ] # c points: - symbol: P # 1 coordinates: [ 0.057228980000000, 0.010598440000000, 0.039062985000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.557228980000000, 0.010598440000000, 0.039062985000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.057228980000000, 0.010598440000000, 0.539062985000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.557228980000000, 0.010598440000000, 0.539062985000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.192771020000000, 0.489401560000000, 0.289062985000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.692771020000000, 0.489401560000000, 0.289062985000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.192771020000000, 0.489401560000000, 0.789062985000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.692771020000000, 0.489401560000000, 0.789062985000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.307228980000000, 0.489401560000000, 0.460937015000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.807228980000000, 0.489401560000000, 0.460937015000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.307228980000000, 0.489401560000000, 0.960937015000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.807228980000000, 0.489401560000000, 0.960937015000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.442771020000000, 0.010598440000000, 0.210937015000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.942771020000000, 0.010598440000000, 0.210937015000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.442771020000000, 0.010598440000000, 0.710937015000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.942771020000000, 0.010598440000000, 0.710937015000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.442771020000000, 0.989401560000000, 0.460937015000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.942771020000000, 0.989401560000000, 0.460937015000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.442771020000000, 0.989401560000000, 0.960937015000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.942771020000000, 0.989401560000000, 0.960937015000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.307228980000000, 0.510598440000000, 0.210937015000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.807228980000000, 0.510598440000000, 0.210937015000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.307228980000000, 0.510598440000000, 0.710937015000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.807228980000000, 0.510598440000000, 0.710937015000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.192771020000000, 0.510598440000000, 0.039062985000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.692771020000000, 0.510598440000000, 0.039062985000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.192771020000000, 0.510598440000000, 0.539062985000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.692771020000000, 0.510598440000000, 0.539062985000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.000000000000000, 0.178268020000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.500000000000000, 0.178268020000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.178268020000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.500000000000000, 0.178268020000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.250000000000000, 0.678268020000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.750000000000000, 0.678268020000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.250000000000000, 0.678268020000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.750000000000000, 0.678268020000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.000000000000000, 0.821731980000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.500000000000000, 0.821731980000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.000000000000000, 0.821731980000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.500000000000000, 0.821731980000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.250000000000000, 0.321731980000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.750000000000000, 0.321731980000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.250000000000000, 0.321731980000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.750000000000000, 0.321731980000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.057228980000000, 0.989401560000000, 0.289062985000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.557228980000000, 0.989401560000000, 0.289062985000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.057228980000000, 0.989401560000000, 0.789062985000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.557228980000000, 0.989401560000000, 0.789062985000000 ] mass: 30.973762 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.113246650000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.113246650000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.113246650000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.113246650000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.886753350000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.886753350000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.886753350000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.886753350000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.386753350000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.386753350000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.386753350000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.386753350000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.613246650000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.613246650000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.613246650000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.613246650000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 61 - symbol: Hg # 65 coordinates: [ 0.107478065000000, 0.670556600000000, 0.447245930000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.607478065000000, 0.670556600000000, 0.447245930000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 67 coordinates: [ 0.107478065000000, 0.670556600000000, 0.947245930000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 68 coordinates: [ 0.607478065000000, 0.670556600000000, 0.947245930000000 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 69 coordinates: [ 0.392521935000000, 0.670556600000000, 0.302754070000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.892521935000000, 0.670556600000000, 0.302754070000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 71 coordinates: [ 0.392521935000000, 0.670556600000000, 0.802754070000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 72 coordinates: [ 0.892521935000000, 0.670556600000000, 0.802754070000000 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 73 coordinates: [ 0.357478065000000, 0.829443400000000, 0.052754070000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.857478065000000, 0.829443400000000, 0.052754070000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.357478065000000, 0.829443400000000, 0.552754070000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.857478065000000, 0.829443400000000, 0.552754070000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.142521935000000, 0.829443400000000, 0.197245930000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 78 coordinates: [ 0.642521935000000, 0.829443400000000, 0.197245930000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 79 coordinates: [ 0.142521935000000, 0.829443400000000, 0.697245930000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 80 coordinates: [ 0.642521935000000, 0.829443400000000, 0.697245930000000 ] mass: 200.590000 reduced_to: 77 - symbol: Hg # 81 coordinates: [ 0.142521935000000, 0.170556600000000, 0.447245930000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 82 coordinates: [ 0.642521935000000, 0.170556600000000, 0.447245930000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 83 coordinates: [ 0.142521935000000, 0.170556600000000, 0.947245930000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 84 coordinates: [ 0.642521935000000, 0.170556600000000, 0.947245930000000 ] mass: 200.590000 reduced_to: 81 - symbol: Hg # 85 coordinates: [ 0.107478065000000, 0.329443400000000, 0.197245930000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 86 coordinates: [ 0.607478065000000, 0.329443400000000, 0.197245930000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 87 coordinates: [ 0.107478065000000, 0.329443400000000, 0.697245930000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 88 coordinates: [ 0.607478065000000, 0.329443400000000, 0.697245930000000 ] mass: 200.590000 reduced_to: 85 - symbol: Hg # 89 coordinates: [ 0.392521935000000, 0.329443400000000, 0.052754070000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 90 coordinates: [ 0.892521935000000, 0.329443400000000, 0.052754070000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 91 coordinates: [ 0.392521935000000, 0.329443400000000, 0.552754070000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 92 coordinates: [ 0.892521935000000, 0.329443400000000, 0.552754070000000 ] mass: 200.590000 reduced_to: 89 - symbol: Hg # 93 coordinates: [ 0.357478065000000, 0.170556600000000, 0.302754070000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 94 coordinates: [ 0.857478065000000, 0.170556600000000, 0.302754070000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 95 coordinates: [ 0.357478065000000, 0.170556600000000, 0.802754070000000 ] mass: 200.590000 reduced_to: 93 - symbol: Hg # 96 coordinates: [ 0.857478065000000, 0.170556600000000, 0.802754070000000 ] mass: 200.590000 reduced_to: 93born_effective_charge:- # 1 (P) - [ -0.457792180000000, 0.168349460000000, 0.166249360000000 ] - [ 0.210164530000000, -0.452353670000000, 0.265950320000000 ] - [ 0.118731030000000, 0.329288270000000, -0.998759040000000 ]- # 2 (P) - [ -0.457792180000000, 0.168349460000000, -0.166249360000000 ] - [ 0.210164530000000, -0.452353670000000, -0.265950320000000 ] - [ -0.118731030000000, -0.329288270000000, -0.998759040000000 ]- # 3 (P) - [ -0.457792180000000, -0.168349460000000, -0.166249360000000 ] - [ -0.210164530000000, -0.452353670000000, 0.265950320000000 ] - [ -0.118731030000000, 0.329288270000000, -0.998759040000000 ]- # 4 (P) - [ -0.457792180000000, -0.168349460000000, 0.166249360000000 ] - [ -0.210164530000000, -0.452353670000000, -0.265950320000000 ] - [ 0.118731030000000, -0.329288270000000, -0.998759040000000 ]- # 5 (P) - [ -0.457792180000000, 0.168349460000000, 0.166249360000000 ] - [ 0.210164530000000, -0.452353670000000, 0.265950320000000 ] - [ 0.118731030000000, 0.329288270000000, -0.998759040000000 ]- # 6 (P) - [ -0.457792180000000, 0.168349460000000, -0.166249360000000 ] - [ 0.210164530000000, -0.452353670000000, -0.265950320000000 ] - [ -0.118731030000000, -0.329288270000000, -0.998759040000000 ]- # 7 (P) - [ -0.457792180000000, -0.168349460000000, -0.166249360000000 ] - [ -0.210164530000000, -0.452353670000000, 0.265950320000000 ] - [ -0.118731030000000, 0.329288270000000, -0.998759040000000 ]- # 8 (P) - [ -0.528601920000000, 0.000000000000000, -0.871159220000000 ] - [ 0.000000000000000, -0.537735970000000, 0.000000000000000 ] - [ -1.009391820000000, 0.000000000000000, 0.387235170000000 ]- # 9 (P) - [ -0.528601920000000, 0.000000000000000, 0.871159220000000 ] - [ 0.000000000000000, -0.537735970000000, 0.000000000000000 ] - [ 1.009391820000000, 0.000000000000000, 0.387235170000000 ]- # 10 (P) - [ -0.528601920000000, 0.000000000000000, -0.871159220000000 ] - [ 0.000000000000000, -0.537735970000000, 0.000000000000000 ] - [ -1.009391820000000, 0.000000000000000, 0.387235170000000 ]- # 11 (P) - [ -0.528601920000000, 0.000000000000000, 0.871159220000000 ] - [ 0.000000000000000, -0.537735970000000, 0.000000000000000 ] - [ 1.009391820000000, 0.000000000000000, 0.387235170000000 ]- # 12 (P) - [ -0.457792180000000, -0.168349460000000, 0.166249360000000 ] - [ -0.210164530000000, -0.452353670000000, -0.265950320000000 ] - [ 0.118731030000000, -0.329288270000000, -0.998759040000000 ]- # 13 (Br) - [ -2.835120700000000, 0.000000000000000, -0.171797570000000 ] - [ 0.000000000000000, -2.197332220000000, 0.000000000000000 ] - [ -0.221653440000000, 0.000000000000000, -1.838479730000000 ]- # 14 (Br) - [ -2.835120700000000, 0.000000000000000, -0.171797570000000 ] - [ 0.000000000000000, -2.197332220000000, 0.000000000000000 ] - [ -0.221653440000000, 0.000000000000000, -1.838479730000000 ]- # 15 (Br) - [ -2.835120700000000, 0.000000000000000, 0.171797570000000 ] - [ 0.000000000000000, -2.197332220000000, 0.000000000000000 ] - [ 0.221653440000000, 0.000000000000000, -1.838479730000000 ]- # 16 (Br) - [ -2.835120700000000, 0.000000000000000, 0.171797570000000 ] - [ 0.000000000000000, -2.197332220000000, 0.000000000000000 ] - [ 0.221653440000000, 0.000000000000000, -1.838479730000000 ]- # 17 (Hg) - [ 2.139653490000000, -0.279466230000000, -0.017444960000000 ] - [ -0.164079670000000, 1.819887760000000, -0.066582110000000 ] - [ 0.096926120000000, -0.369336510000000, 1.724381320000000 ]- # 18 (Hg) - [ 2.139653490000000, 0.279466230000000, -0.017444960000000 ] - [ 0.164079670000000, 1.819887760000001, 0.066582110000000 ] - [ 0.096926120000000, 0.369336510000000, 1.724381320000000 ]- # 19 (Hg) - [ 2.139653490000000, 0.279466230000000, 0.017444960000000 ] - [ 0.164079670000000, 1.819887760000001, -0.066582110000000 ] - [ -0.096926120000000, -0.369336510000000, 1.724381320000000 ]- # 20 (Hg) - [ 2.139653490000000, -0.279466230000000, 0.017444960000000 ] - [ -0.164079670000000, 1.819887760000001, 0.066582110000000 ] - [ -0.096926120000000, 0.369336510000000, 1.724381320000000 ]- # 21 (Hg) - [ 2.139653490000000, 0.279466230000000, 0.017444960000000 ] - [ 0.164079670000000, 1.819887760000001, -0.066582110000000 ] - [ -0.096926120000000, -0.369336510000000, 1.724381320000000 ]- # 22 (Hg) - [ 2.139653490000000, 0.279466230000000, -0.017444960000000 ] - [ 0.164079670000000, 1.819887760000001, 0.066582110000000 ] - [ 0.096926120000000, 0.369336510000000, 1.724381320000000 ]- # 23 (Hg) - [ 2.139653490000000, -0.279466230000000, -0.017444960000000 ] - [ -0.164079670000000, 1.819887760000001, -0.066582110000000 ] - [ 0.096926120000000, -0.369336510000000, 1.724381320000000 ]- # 24 (Hg) - [ 2.139653490000000, -0.279466230000000, 0.017444960000000 ] - [ -0.164079670000000, 1.819887760000001, 0.066582110000000 ] - [ -0.096926120000000, 0.369336510000000, 1.724381320000000 ]dielectric_constant: - [ 12.017739810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.605483390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.742730110000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1351169500000000, 0.0052352300000000, 0.0177282400000000 ] - [ -0.0031346100000000, 0.0076544800000000, 0.0101549800000000 ] - [ -0.0031784500000000, 0.0077877500000000, 0.0100598800000000 ] - [ -0.0031808400000000, 0.0077145600000000, 0.0102144100000000 ] - [ 0.0037986700000000, -0.0079707900000000, 0.0100258800000000 ] - [ 0.0031153800000000, -0.0078267300000000, 0.0101048500000000 ] - [ 0.0038046400000000, -0.0078351200000000, 0.0098843500000000 ] - [ 0.0031146900000000, -0.0078934000000000, 0.0100232200000000 ] - [ -0.0029528200000000, -0.0077999300000000, -0.0101171700000000 ] - [ -0.0029534400000000, -0.0077455400000000, -0.0102274000000000 ] - [ -0.0027922500000000, -0.0071755000000000, -0.0100560500000000 ] - [ -0.0027954200000000, -0.0075614100000000, -0.0096388500000000 ] - [ 0.0033259900000000, 0.0076842300000000, -0.0102835700000000 ] - [ 0.0061661300000000, 0.0064058500000000, -0.0141224600000000 ] - [ 0.0032412000000000, 0.0076763800000000, -0.0102315500000000 ] - [ 0.0035722100000000, 0.0074675300000000, -0.0099159400000000 ] - [ 0.0032562900000000, -0.0077149100000000, -0.0101867500000000 ] - [ 0.0031825700000000, -0.0077000900000000, -0.0103799200000000 ] - [ 0.0033093300000000, -0.0076594500000000, -0.0102077700000000 ] - [ 0.0732713000000000, -0.0076218900000000, 0.0265123400000000 ] - [ -0.0030374700000000, 0.0080246000000000, -0.0097289100000000 ] - [ -0.0030405800000000, 0.0078081600000000, -0.0103467900000000 ] - [ -0.0033267500000000, 0.0079891400000000, -0.0105086300000000 ] - [ -0.0033223200000000, 0.0077929100000000, -0.0101590700000000 ] - [ 0.0033539000000000, 0.0078715800000000, 0.0104679500000000 ] - [ 0.0027735100000000, 0.0074183600000000, 0.0103457600000000 ] - [ 0.0032207800000000, 0.0076815400000000, 0.0102658400000000 ] - [ 0.0029562300000000, 0.0075891100000000, 0.0101848200000000 ] - [ 0.0294048700000000, -0.0107370400000000, -0.0148896100000000 ] - [ 0.0000229900000000, 0.0124792100000000, 0.0000646600000000 ] - [ -0.0000203100000000, 0.0128075700000000, -0.0000257600000000 ] - [ 0.0000196800000000, 0.0125485700000000, -0.0000414600000000 ] - [ 0.0001906800000000, 0.0119495900000000, 0.0002060400000000 ] - [ 0.0004169300000000, 0.0128517700000000, -0.0004202800000000 ] - [ 0.0002713700000000, 0.0125409400000000, 0.0000203300000000 ] - [ 0.0002511400000000, 0.0122996300000000, 0.0000939900000000 ] - [ 0.0000850600000000, -0.0128922100000000, 0.0001578500000000 ] - [ -0.0000140400000000, -0.0124976800000000, 0.0001467800000000 ] - [ -0.0045563200000000, -0.0129071600000000, -0.0011196100000000 ] - [ 0.0000024000000000, -0.0125052600000000, 0.0000602500000000 ] - [ -0.0000830400000000, -0.0121702200000000, -0.0002090500000000 ] - [ 0.0000469400000000, -0.0126831100000000, 0.0001096100000000 ] - [ -0.0020456200000000, -0.0120492500000000, -0.0015444800000000 ] - [ -0.0003254100000000, -0.0127582100000000, -0.0001625400000000 ] - [ -0.0032144500000000, -0.0077197700000000, 0.0109065800000000 ] - [ -0.0031668300000000, -0.0076345400000000, 0.0101499700000000 ] - [ -0.0032144600000000, -0.0087478900000000, 0.0097368200000000 ] - [ -0.0031644800000000, -0.0076124100000000, 0.0104204200000000 ] - [ 0.0018281400000000, -0.0092321200000000, 0.0021201900000000 ] - [ 0.0002997800000000, -0.0094721700000000, -0.0001611400000000 ] - [ 0.0001193400000000, -0.0096632700000000, -0.0000061500000000 ] - [ 0.0000202900000000, -0.0097387100000000, 0.0000498800000000 ] - [ 0.0000783600000000, 0.0098197900000000, -0.0000587500000000 ] - [ 0.0001187600000000, 0.0099265300000000, -0.0001501800000000 ] - [ 0.0004005500000000, 0.0095042200000000, -0.0003272000000000 ] - [ 0.0017529800000000, 0.0104415500000000, 0.0008786600000000 ] - [ -0.0001157700000000, 0.0097387800000000, 0.0004061100000000 ] - [ 0.0001129700000000, 0.0097111700000000, -0.0000249000000000 ] - [ 0.0007666800000000, 0.0092338200000000, 0.0003540700000000 ] - [ -0.0000575900000000, 0.0096633200000000, 0.0000627300000000 ] - [ 0.0001448400000000, -0.0093051300000000, -0.0002299600000000 ] - [ 0.0001434500000000, -0.0096988100000000, -0.0001516400000000 ] - [ -0.0000966500000000, -0.0097514800000000, -0.0002250400000000 ] - [ 0.0000873900000000, -0.0096585700000000, 0.0000394500000000 ] - [ 0.0039509500000000, -0.0038395000000000, -0.0159916300000000 ] - [ 0.0037874800000000, -0.0037923100000000, -0.0158763900000000 ] - [ 0.0032725500000000, -0.0039829900000000, -0.0165986300000000 ] - [ 0.0037485900000000, -0.0038858700000000, -0.0159230700000000 ] - [ -0.0039846300000000, -0.0038328300000000, 0.0157719000000000 ] - [ -0.0037238900000000, -0.0037565000000000, 0.0159430300000000 ] - [ -0.0040383700000000, -0.0039100300000000, 0.0158982000000000 ] - [ -0.0019332200000000, -0.0035154300000000, 0.0151237300000000 ] - [ 0.0041189900000000, 0.0034030300000000, 0.0158857500000000 ] - [ 0.0085439500000000, 0.0049257100000000, 0.0165225000000000 ] - [ 0.0037886800000000, 0.0036221400000000, 0.0158691600000000 ] - [ 0.0039619400000000, 0.0036761100000000, 0.0159398900000000 ] - [ -0.0038900600000000, 0.0030052900000000, -0.0152418000000000 ] - [ -0.0040422500000000, 0.0036712100000000, -0.0159447600000000 ] - [ -0.0041433900000000, 0.0039359500000000, -0.0161223200000000 ] - [ -0.0040632200000000, 0.0036593500000000, -0.0161835000000000 ] - [ -0.0039077900000000, -0.0036036200000000, -0.0159202900000000 ] - [ -0.0040268500000000, -0.0037244500000000, -0.0159033200000000 ] - [ 0.0202395600000000, 0.0219455700000000, -0.0400291600000000 ] - [ -0.0040801400000000, -0.0035855800000000, -0.0158821100000000 ] - [ -0.0002884400000000, 0.0049039900000000, -0.0135624500000000 ] - [ 0.0038767200000000, 0.0037705700000000, -0.0158736300000000 ] - [ 0.0039828200000000, 0.0038185500000000, -0.0159932300000000 ] - [ 0.0038107400000000, 0.0037242700000000, -0.0158266000000000 ] - [ -0.0037356100000000, 0.0040092800000000, 0.0158812000000000 ] - [ -0.0027724100000000, 0.0018820000000000, 0.0130271700000000 ] - [ -0.0040554700000000, 0.0038058500000000, 0.0159214500000000 ] - [ -0.0037789300000000, 0.0038062100000000, 0.0159273100000000 ] - [ 0.0039216200000000, -0.0036317600000000, 0.0161674800000000 ] - [ 0.0043433500000000, -0.0024533400000000, 0.0153855200000000 ] - [ 0.0039250700000000, -0.0037168900000000, 0.0159394600000000 ] - [ 0.0040501300000000, -0.0037120900000000, 0.0155708200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1312082600000000, 0.0093904600000000, 0.0047977300000000 ] - [ -0.0030380900000000, 0.0077466900000000, 0.0103022600000000 ] - [ -0.0029938100000000, 0.0076136500000000, 0.0103975600000000 ] - [ -0.0029914000000000, 0.0076882500000000, 0.0102408900000000 ] - [ 0.0023825900000000, -0.0074272800000000, 0.0104392600000000 ] - [ 0.0030574000000000, -0.0075702500000000, 0.0103533200000000 ] - [ 0.0023884700000000, -0.0075654600000000, 0.0105673700000000 ] - [ 0.0030568100000000, -0.0075057900000000, 0.0104327600000000 ] - [ -0.0032190500000000, -0.0075989000000000, -0.0103394700000000 ] - [ -0.0032198600000000, -0.0076570000000000, -0.0102297100000000 ] - [ -0.0033809500000000, -0.0082299600000000, -0.0104048500000000 ] - [ -0.0033844600000000, -0.0078393100000000, -0.0108281200000000 ] - [ 0.0028486100000000, 0.0077167600000000, -0.0101752400000000 ] - [ 0.0000153500000000, 0.0090188000000000, -0.0063187300000000 ] - [ 0.0029294400000000, 0.0077232600000000, -0.0102268700000000 ] - [ 0.0025913500000000, 0.0079393900000000, -0.0105535100000000 ] - [ 0.0029150100000000, -0.0076871200000000, -0.0102711200000000 ] - [ 0.0029906600000000, -0.0077018900000000, -0.0100752900000000 ] - [ 0.0028632300000000, -0.0077391600000000, -0.0102488000000000 ] - [ -0.0694185300000000, -0.0079795000000000, -0.0488250200000000 ] - [ -0.0031364200000000, 0.0073753900000000, -0.0107280500000000 ] - [ -0.0031393700000000, 0.0075942600000000, -0.0101082000000000 ] - [ -0.0028573300000000, 0.0074154400000000, -0.0099478700000000 ] - [ -0.0028525400000000, 0.0076027900000000, -0.0103003500000000 ] - [ 0.0028199700000000, 0.0075348000000000, 0.0099935900000000 ] - [ 0.0034041400000000, 0.0079864400000000, 0.0101107200000000 ] - [ 0.0029498100000000, 0.0077195700000000, 0.0101911400000000 ] - [ 0.0032154200000000, 0.0078117100000000, 0.0102708300000000 ] - [ -0.0295000900000000, 0.0361512900000000, 0.0151761000000000 ] - [ -0.0000243500000000, 0.0125729600000000, -0.0000674000000000 ] - [ 0.0000176800000000, 0.0122419200000000, 0.0000297000000000 ] - [ -0.0000220900000000, 0.0125030600000000, 0.0000406500000000 ] - [ -0.0001898500000000, 0.0130929700000000, -0.0002083700000000 ] - [ -0.0004344300000000, 0.0121838100000000, 0.0004415000000000 ] - [ -0.0002647100000000, 0.0125140100000000, -0.0000244800000000 ] - [ -0.0002514300000000, 0.0127525200000000, -0.0000923600000000 ] - [ -0.0000862800000000, -0.0121627700000000, -0.0001544400000000 ] - [ 0.0000135600000000, -0.0125544500000000, -0.0001461800000000 ] - [ 0.0045821900000000, -0.0121478400000000, 0.0011587500000000 ] - [ -0.0000030900000000, -0.0125485500000000, -0.0000625100000000 ] - [ 0.0000823300000000, -0.0128795500000000, 0.0002085800000000 ] - [ -0.0000528900000000, -0.0123651700000000, -0.0001068200000000 ] - [ 0.0020926000000000, -0.0129352900000000, 0.0014836000000000 ] - [ 0.0003286200000000, -0.0122935600000000, 0.0001604000000000 ] - [ -0.0029659900000000, -0.0076774900000000, 0.0095314700000000 ] - [ -0.0030090900000000, -0.0077674600000000, 0.0103098900000000 ] - [ -0.0029660300000000, -0.0066418200000000, 0.0107445000000000 ] - [ -0.0030066500000000, -0.0077897400000000, 0.0100380200000000 ] - [ -0.0018402900000000, -0.0102536500000000, -0.0021075600000000 ] - [ -0.0002989100000000, -0.0100129600000000, 0.0001618700000000 ] - [ -0.0001201500000000, -0.0098211400000000, 0.0000056400000000 ] - [ -0.0000210700000000, -0.0097468700000000, -0.0000522700000000 ] - [ -0.0000794700000000, 0.0096644000000000, 0.0000530200000000 ] - [ -0.0001219600000000, 0.0095561800000000, 0.0001503100000000 ] - [ -0.0003914100000000, 0.0099696600000000, 0.0003271100000000 ] - [ -0.0017770300000000, 0.0090361500000000, -0.0008880000000000 ] - [ 0.0001189200000000, 0.0097465000000000, -0.0004077100000000 ] - [ -0.0001170700000000, 0.0097709800000000, 0.0000230400000000 ] - [ -0.0007560500000000, 0.0102431600000000, -0.0003506100000000 ] - [ 0.0000569800000000, 0.0098220700000000, -0.0000601100000000 ] - [ -0.0001383400000000, -0.0101793600000000, 0.0002316100000000 ] - [ -0.0001499100000000, -0.0097873100000000, 0.0001515200000000 ] - [ 0.0000979700000000, -0.0097335300000000, 0.0002214800000000 ] - [ -0.0000885700000000, -0.0098261400000000, -0.0000401400000000 ] - [ 0.0039109500000000, -0.0036276900000000, -0.0158683800000000 ] - [ 0.0040799300000000, -0.0036743100000000, -0.0159868800000000 ] - [ 0.0045796700000000, -0.0034754100000000, -0.0152654800000000 ] - [ 0.0041201900000000, -0.0035785700000000, -0.0159425500000000 ] - [ -0.0038773200000000, -0.0036345200000000, 0.0160939000000000 ] - [ -0.0041439100000000, -0.0037114100000000, 0.0159191600000000 ] - [ -0.0038270400000000, -0.0035559600000000, 0.0159647200000000 ] - [ -0.0059359100000000, -0.0039375400000000, 0.0167399100000000 ] - [ 0.0037556200000000, 0.0040508400000000, 0.0159725400000000 ] - [ -0.0007771500000000, 0.0024986000000000, 0.0153046600000000 ] - [ 0.0040739100000000, 0.0038441800000000, 0.0159946200000000 ] - [ 0.0039033400000000, 0.0037891000000000, 0.0159267700000000 ] - [ -0.0039856400000000, 0.0044422100000000, -0.0166010200000000 ] - [ -0.0038189200000000, 0.0037915100000000, -0.0159204300000000 ] - [ -0.0037206000000000, 0.0035213100000000, -0.0157382000000000 ] - [ -0.0037982300000000, 0.0038053200000000, -0.0156763200000000 ] - [ -0.0039570800000000, -0.0038626700000000, -0.0159394300000000 ] - [ -0.0038341300000000, -0.0037420900000000, -0.0159583100000000 ] - [ -0.0278860200000000, -0.0288698800000000, 0.0075943100000000 ] - [ -0.0037812800000000, -0.0038813600000000, -0.0159838700000000 ] - [ 0.0081616400000000, 0.0025881200000000, -0.0182968500000000 ] - [ 0.0039908700000000, 0.0036969300000000, -0.0159892500000000 ] - [ 0.0038817800000000, 0.0036477100000000, -0.0158688200000000 ] - [ 0.0040559700000000, 0.0037421200000000, -0.0160351600000000 ] - [ -0.0041145700000000, 0.0034669000000000, 0.0159734600000000 ] - [ -0.0051098600000000, 0.0056281500000000, 0.0188744900000000 ] - [ -0.0038084900000000, 0.0036594600000000, 0.0159442500000000 ] - [ -0.0040862200000000, 0.0036603300000000, 0.0159381000000000 ] - [ 0.0039519300000000, -0.0038314700000000, 0.0157061900000000 ] - [ 0.0035175000000000, -0.0050163600000000, 0.0164884300000000 ] - [ 0.0039395600000000, -0.0037391900000000, 0.0159227400000000 ] - [ 0.0038211600000000, -0.0037673800000000, 0.0163166600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0051849700000000, -0.0952764900000000, -0.0012302800000000 ] - [ -0.0031335100000000, 0.0077659100000000, 0.0102054300000000 ] - [ -0.0029994200000000, 0.0078238200000000, 0.0099621900000000 ] - [ -0.0030746700000000, 0.0076400600000000, 0.0102456400000000 ] - [ 0.0029553300000000, -0.0077152600000000, 0.0101777400000000 ] - [ 0.0028927900000000, -0.0075352100000000, 0.0101633000000000 ] - [ 0.0028108200000000, -0.0077138100000000, 0.0100719300000000 ] - [ 0.0029590600000000, -0.0075403400000000, 0.0102983200000000 ] - [ -0.0030423100000000, -0.0076585600000000, -0.0102125600000000 ] - [ -0.0029870500000000, -0.0076593100000000, -0.0102251400000000 ] - [ -0.0032288200000000, -0.0075134400000000, -0.0101230100000000 ] - [ -0.0036206800000000, -0.0075060100000000, -0.0110467900000000 ] - [ 0.0031022800000000, 0.0077004700000000, -0.0101968400000000 ] - [ 0.0043960600000000, 0.0026441500000000, -0.0119190700000000 ] - [ 0.0031101400000000, 0.0075276600000000, -0.0101521100000000 ] - [ 0.0033207400000000, 0.0089098700000000, -0.0100425500000000 ] - [ 0.0030730600000000, -0.0076483400000000, -0.0102153700000000 ] - [ 0.0030874800000000, -0.0075395600000000, -0.0103700900000000 ] - [ 0.0031262500000000, -0.0075867600000000, -0.0102154400000000 ] - [ 0.0034233900000000, 0.0018519800000000, -0.0115070600000000 ] - [ -0.0029800900000000, 0.0076415300000000, -0.0102629500000000 ] - [ -0.0027653800000000, 0.0076400400000000, -0.0101695800000000 ] - [ -0.0029914400000000, 0.0075475700000000, -0.0105254200000000 ] - [ -0.0028038300000000, 0.0075474400000000, -0.0103455600000000 ] - [ 0.0029205800000000, 0.0083864900000000, 0.0108683800000000 ] - [ 0.0033732600000000, 0.0074617200000000, 0.0101749200000000 ] - [ 0.0031063600000000, 0.0075456300000000, 0.0102669200000000 ] - [ 0.0031984200000000, 0.0077274300000000, 0.0103064900000000 ] - [ -0.0284675000000000, 0.0648977000000000, 0.0308627700000000 ] - [ -0.0000273400000000, 0.0125009400000000, -0.0000394300000000 ] - [ -0.0002876500000000, 0.0123021200000000, 0.0001069500000000 ] - [ -0.0000344500000000, 0.0126151300000000, -0.0000404900000000 ] - [ -0.0004328200000000, 0.0128776300000000, -0.0001348100000000 ] - [ -0.0000789400000000, 0.0130483000000000, -0.0005707900000000 ] - [ -0.0000306800000000, 0.0125083500000000, 0.0002547600000000 ] - [ -0.0000002400000000, 0.0125751500000000, 0.0000034800000000 ] - [ 0.0002706800000000, -0.0121604900000000, -0.0005307800000000 ] - [ -0.0000667100000000, -0.0125584400000000, -0.0000082700000000 ] - [ 0.0055407100000000, -0.0104379900000000, 0.0061000500000000 ] - [ -0.0000937600000000, -0.0124121500000000, -0.0000438400000000 ] - [ 0.0000498900000000, -0.0126462800000000, 0.0001077800000000 ] - [ 0.0001788400000000, -0.0125996200000000, -0.0000914700000000 ] - [ 0.0009885200000000, -0.0153479700000000, -0.0015914600000000 ] - [ 0.0002866900000000, -0.0123365900000000, 0.0000178000000000 ] - [ -0.0020404600000000, -0.0082960100000000, 0.0099446700000000 ] - [ -0.0031750000000000, -0.0077152700000000, 0.0101983300000000 ] - [ -0.0030600100000000, -0.0082990400000000, 0.0099888900000000 ] - [ -0.0031543200000000, -0.0077151700000000, 0.0102099600000000 ] - [ 0.0011082100000000, -0.0089995600000000, 0.0004426100000000 ] - [ -0.0000527600000000, -0.0100121900000000, 0.0002357500000000 ] - [ -0.0000321900000000, -0.0097449700000000, 0.0000152800000000 ] - [ 0.0000158500000000, -0.0098265800000000, -0.0002060100000000 ] - [ 0.0000317600000000, 0.0098060100000000, 0.0000389400000000 ] - [ 0.0001683600000000, 0.0099782600000000, -0.0001603700000000 ] - [ -0.0013392900000000, 0.0111133800000000, 0.0009429900000000 ] - [ -0.0001499400000000, 0.0093811200000000, 0.0004845900000000 ] - [ -0.0000646900000000, 0.0096132200000000, -0.0001154700000000 ] - [ 0.0000122400000000, 0.0097289600000000, 0.0000155100000000 ] - [ -0.0012172000000000, 0.0111172100000000, -0.0015099200000000 ] - [ 0.0000209000000000, 0.0097880500000000, -0.0000680400000000 ] - [ 0.0010318800000000, -0.0074944800000000, -0.0001446400000000 ] - [ -0.0000304200000000, -0.0096948100000000, 0.0000530700000000 ] - [ 0.0000449400000000, -0.0095958100000000, 0.0001080200000000 ] - [ -0.0000206500000000, -0.0097361000000000, -0.0000231500000000 ] - [ 0.0040602800000000, -0.0036307900000000, -0.0158813100000000 ] - [ 0.0038727200000000, -0.0037314900000000, -0.0159401300000000 ] - [ 0.0025867000000000, -0.0029802900000000, -0.0158179900000000 ] - [ 0.0039905900000000, -0.0037939200000000, -0.0159600500000000 ] - [ -0.0039532300000000, -0.0037751300000000, 0.0159536800000000 ] - [ -0.0039209200000000, -0.0037136200000000, 0.0156785700000000 ] - [ -0.0035993700000000, -0.0040406800000000, 0.0158793400000000 ] - [ -0.0049416700000000, -0.0037350200000000, 0.0167810900000000 ] - [ 0.0040493400000000, 0.0035933200000000, 0.0160615500000000 ] - [ 0.0073352900000000, 0.0043561300000000, 0.0180400500000000 ] - [ 0.0039919900000000, 0.0037649100000000, 0.0159597100000000 ] - [ 0.0037225600000000, 0.0037322400000000, 0.0158375000000000 ] - [ -0.0050886400000000, 0.0043988700000000, -0.0175813200000000 ] - [ -0.0039033000000000, 0.0038378700000000, -0.0159946200000000 ] - [ -0.0038368300000000, 0.0038566500000000, -0.0160853300000000 ] - [ -0.0039656600000000, 0.0037327000000000, -0.0158738900000000 ] - [ -0.0038882700000000, -0.0038394100000000, -0.0159804700000000 ] - [ -0.0039969600000000, -0.0038059700000000, -0.0159066200000000 ] - [ 0.0175289500000000, 0.0293703400000000, -0.0397408900000000 ] - [ -0.0038323500000000, -0.0036771400000000, -0.0159916100000000 ] - [ 0.0040608500000000, 0.0052418000000000, -0.0151645400000000 ] - [ 0.0039920800000000, 0.0037623900000000, -0.0160272200000000 ] - [ 0.0038557400000000, 0.0038242100000000, -0.0158968200000000 ] - [ 0.0040222300000000, 0.0037833500000000, -0.0159259000000000 ] - [ -0.0039194600000000, 0.0037064000000000, 0.0159535600000000 ] - [ -0.0048255900000000, 0.0054755900000000, 0.0180473100000000 ] - [ -0.0039176500000000, 0.0037214800000000, 0.0159467800000000 ] - [ -0.0039231100000000, 0.0036618400000000, 0.0159731600000000 ] - [ 0.0039587400000000, -0.0037249300000000, 0.0159532900000000 ] - [ 0.0038519800000000, -0.0025151500000000, 0.0154977000000000 ] - [ 0.0040855500000000, -0.0033300800000000, 0.0159009900000000 ] - [ 0.0046111100000000, -0.0042171300000000, 0.0174697300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010377000000000, 0.1092271900000000, 0.0207719900000000 ] - [ -0.0030425900000000, 0.0076349000000000, 0.0102513700000000 ] - [ -0.0031748300000000, 0.0075745900000000, 0.0104946200000000 ] - [ -0.0031021700000000, 0.0077602400000000, 0.0102115900000000 ] - [ 0.0032263800000000, -0.0076853400000000, 0.0102817600000000 ] - [ 0.0032818500000000, -0.0078599500000000, 0.0102981500000000 ] - [ 0.0033557600000000, -0.0076839000000000, 0.0103940500000000 ] - [ 0.0032169700000000, -0.0078649900000000, 0.0101549900000000 ] - [ -0.0031324000000000, -0.0077416800000000, -0.0102420800000000 ] - [ -0.0031895300000000, -0.0077424400000000, -0.0102315000000000 ] - [ -0.0029525600000000, -0.0078941800000000, -0.0103332400000000 ] - [ -0.0025674300000000, -0.0078867600000000, -0.0094365000000000 ] - [ 0.0030709700000000, 0.0077007000000000, -0.0102603300000000 ] - [ 0.0017844700000000, 0.0127325700000000, -0.0085351600000000 ] - [ 0.0030643900000000, 0.0078718400000000, -0.0103059800000000 ] - [ 0.0028499600000000, 0.0064903900000000, -0.0104097300000000 ] - [ 0.0031022400000000, -0.0077527700000000, -0.0102415400000000 ] - [ 0.0030869800000000, -0.0078598500000000, -0.0100828000000000 ] - [ 0.0030479800000000, -0.0078132900000000, -0.0102414000000000 ] - [ 0.0030705000000000, -0.0172552100000000, -0.0087324600000000 ] - [ -0.0031955600000000, 0.0077614200000000, -0.0101915700000000 ] - [ -0.0034161900000000, 0.0077599400000000, -0.0102836400000000 ] - [ -0.0031829600000000, 0.0078506100000000, -0.0099279400000000 ] - [ -0.0033791000000000, 0.0078504700000000, -0.0101108200000000 ] - [ 0.0032588200000000, 0.0070150300000000, 0.0095918900000000 ] - [ 0.0028066400000000, 0.0079360900000000, 0.0102790200000000 ] - [ 0.0030698700000000, 0.0078549400000000, 0.0101907700000000 ] - [ 0.0029771700000000, 0.0076731100000000, 0.0101505000000000 ] - [ 0.0276406200000000, -0.0388159800000000, -0.0296510200000000 ] - [ 0.0000268300000000, 0.0125511200000000, 0.0000397900000000 ] - [ 0.0002937000000000, 0.0127486700000000, -0.0001037400000000 ] - [ 0.0000339700000000, 0.0124348400000000, 0.0000400500000000 ] - [ 0.0004440900000000, 0.0121675900000000, 0.0001285300000000 ] - [ 0.0000775900000000, 0.0119970700000000, 0.0005788800000000 ] - [ 0.0000255600000000, 0.0125376700000000, -0.0002567700000000 ] - [ -0.0000009900000000, 0.0124758300000000, -0.0000049900000000 ] - [ -0.0002685100000000, -0.0128890700000000, 0.0005217900000000 ] - [ 0.0000676100000000, -0.0124911300000000, 0.0000070300000000 ] - [ -0.0055828900000000, -0.0145814400000000, -0.0061262400000000 ] - [ 0.0000935700000000, -0.0126374400000000, 0.0000418600000000 ] - [ -0.0000503300000000, -0.0124006400000000, -0.0001071300000000 ] - [ -0.0001824400000000, -0.0124486200000000, 0.0000923800000000 ] - [ -0.0009305700000000, -0.0096946800000000, 0.0015643500000000 ] - [ -0.0002840100000000, -0.0127020200000000, -0.0000134000000000 ] - [ -0.0041481700000000, -0.0070949700000000, 0.0105014800000000 ] - [ -0.0029992100000000, -0.0076848500000000, 0.0102601500000000 ] - [ -0.0031039500000000, -0.0070977400000000, 0.0104971100000000 ] - [ -0.0030230500000000, -0.0076847500000000, 0.0102461800000000 ] - [ -0.0010757700000000, -0.0104607400000000, -0.0004365200000000 ] - [ 0.0000441400000000, -0.0094643300000000, -0.0002313200000000 ] - [ 0.0000302200000000, -0.0097287400000000, -0.0000143700000000 ] - [ -0.0000118300000000, -0.0096470400000000, 0.0002078600000000 ] - [ -0.0000369000000000, 0.0096659200000000, -0.0000470000000000 ] - [ -0.0001682300000000, 0.0094944900000000, 0.0001636000000000 ] - [ 0.0013421400000000, 0.0083634000000000, -0.0009480100000000 ] - [ 0.0001465700000000, 0.0100948900000000, -0.0004920900000000 ] - [ 0.0000688500000000, 0.0098634900000000, 0.0001204300000000 ] - [ -0.0000158200000000, 0.0097439800000000, -0.0000153100000000 ] - [ 0.0012077700000000, 0.0083733500000000, 0.0015003400000000 ] - [ -0.0000236500000000, 0.0096863900000000, 0.0000682200000000 ] - [ -0.0010327500000000, -0.0119960800000000, 0.0001488800000000 ] - [ 0.0000270500000000, -0.0097799600000000, -0.0000538500000000 ] - [ -0.0000431600000000, -0.0098782100000000, -0.0001085500000000 ] - [ 0.0000183400000000, -0.0097383500000000, 0.0000243400000000 ] - [ 0.0038037200000000, -0.0038317500000000, -0.0159807300000000 ] - [ 0.0039955500000000, -0.0037294900000000, -0.0159252900000000 ] - [ 0.0053028100000000, -0.0045012500000000, -0.0160634300000000 ] - [ 0.0038768400000000, -0.0036678900000000, -0.0159012500000000 ] - [ -0.0039099700000000, -0.0036856200000000, 0.0159091400000000 ] - [ -0.0039509300000000, -0.0037458000000000, 0.0161843800000000 ] - [ -0.0042633700000000, -0.0034174600000000, 0.0159845100000000 ] - [ -0.0029242400000000, -0.0037393500000000, 0.0150783800000000 ] - [ 0.0038189400000000, 0.0038714000000000, 0.0158035200000000 ] - [ 0.0005002200000000, 0.0031194200000000, 0.0138088200000000 ] - [ 0.0038773100000000, 0.0036980100000000, 0.0159050500000000 ] - [ 0.0041423600000000, 0.0037269300000000, 0.0160240000000000 ] - [ -0.0027551200000000, 0.0030704800000000, -0.0142301600000000 ] - [ -0.0039591600000000, 0.0036237300000000, -0.0158698100000000 ] - [ -0.0040236900000000, 0.0036079200000000, -0.0157825900000000 ] - [ -0.0038991800000000, 0.0037286600000000, -0.0159883800000000 ] - [ -0.0039796400000000, -0.0036199400000000, -0.0158841300000000 ] - [ -0.0038671300000000, -0.0036551400000000, -0.0159593600000000 ] - [ -0.0248206700000000, -0.0364973600000000, 0.0072959400000000 ] - [ -0.0040307800000000, -0.0037851500000000, -0.0158710700000000 ] - [ 0.0037791000000000, 0.0022342400000000, -0.0166735400000000 ] - [ 0.0038777600000000, 0.0036980900000000, -0.0158380400000000 ] - [ 0.0040069800000000, 0.0036395500000000, -0.0159714500000000 ] - [ 0.0038441100000000, 0.0036806300000000, -0.0159389300000000 ] - [ -0.0039475400000000, 0.0037506500000000, 0.0159161100000000 ] - [ -0.0030691800000000, 0.0020090800000000, 0.0138922200000000 ] - [ -0.0039457700000000, 0.0037404400000000, 0.0159148500000000 ] - [ -0.0039450300000000, 0.0038021500000000, 0.0158893000000000 ] - [ 0.0039064400000000, -0.0037368500000000, 0.0159052500000000 ] - [ 0.0040201400000000, -0.0049483400000000, 0.0163634400000000 ] - [ 0.0037868000000000, -0.0041293700000000, 0.0159603900000000 ] - [ 0.0032480400000000, -0.0032462200000000, 0.0143959500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0039780300000000, -0.0041653000000000, -0.1081323200000000 ] - [ -0.0031655000000000, 0.0076807900000000, 0.0102511300000000 ] - [ -0.0032598000000000, 0.0074374700000000, 0.0105932300000000 ] - [ -0.0031044100000000, 0.0077203900000000, 0.0102469400000000 ] - [ 0.0034396400000000, -0.0075403200000000, 0.0102709000000000 ] - [ 0.0032957300000000, -0.0077732800000000, 0.0103694300000000 ] - [ 0.0032940500000000, -0.0076487800000000, 0.0102687400000000 ] - [ 0.0032166200000000, -0.0076346400000000, 0.0103674500000000 ] - [ -0.0030919200000000, -0.0077003400000000, -0.0101831000000000 ] - [ -0.0032023400000000, -0.0076884800000000, -0.0101840500000000 ] - [ -0.0036828900000000, -0.0085078500000000, -0.0103134200000000 ] - [ -0.0032689800000000, -0.0075941100000000, -0.0103111200000000 ] - [ 0.0030366900000000, 0.0076717900000000, -0.0101797000000000 ] - [ -0.0008266000000000, 0.0094237300000000, -0.0047790800000000 ] - [ 0.0030899700000000, 0.0076256100000000, -0.0100278100000000 ] - [ 0.0034133900000000, 0.0075190900000000, -0.0099532500000000 ] - [ 0.0031340300000000, -0.0076896400000000, -0.0100460500000000 ] - [ 0.0029382800000000, -0.0078474700000000, -0.0099405500000000 ] - [ 0.0031122900000000, -0.0076903300000000, -0.0101291000000000 ] - [ 0.0402319800000000, -0.0091302400000000, 0.0279285900000000 ] - [ -0.0029734300000000, 0.0076469600000000, -0.0099640700000000 ] - [ -0.0035914900000000, 0.0077378300000000, -0.0099673100000000 ] - [ -0.0031597100000000, 0.0078177400000000, -0.0099832300000000 ] - [ -0.0028171200000000, 0.0079968200000000, -0.0099863000000000 ] - [ 0.0028513500000000, 0.0083354700000000, 0.0097666000000000 ] - [ 0.0029760300000000, 0.0076518000000000, 0.0101368300000000 ] - [ 0.0030545900000000, 0.0077415600000000, 0.0101869600000000 ] - [ 0.0031334200000000, 0.0077805900000000, 0.0102653100000000 ] - [ -0.0208759000000000, 0.0481823900000000, 0.0368327500000000 ] - [ -0.0000354600000000, 0.0125698700000000, 0.0000195200000000 ] - [ 0.0000593800000000, 0.0128057900000000, -0.0000606600000000 ] - [ 0.0000563100000000, 0.0125081100000000, -0.0000835000000000 ] - [ 0.0002442800000000, 0.0127113100000000, 0.0008975900000000 ] - [ 0.0005399800000000, 0.0123987100000000, 0.0006725600000000 ] - [ 0.0000295500000000, 0.0124322200000000, -0.0000955300000000 ] - [ -0.0001327000000000, 0.0124404000000000, -0.0000999600000000 ] - [ 0.0000382600000000, -0.0119210400000000, -0.0003232100000000 ] - [ -0.0000447100000000, -0.0125562600000000, -0.0000129700000000 ] - [ 0.0041630400000000, -0.0107606300000000, 0.0051091300000000 ] - [ -0.0000526100000000, -0.0125283100000000, -0.0001108800000000 ] - [ 0.0000810100000000, -0.0125505900000000, -0.0000989300000000 ] - [ -0.0002343900000000, -0.0124180100000000, -0.0000768400000000 ] - [ -0.0000038900000000, -0.0117939300000000, -0.0014936800000000 ] - [ -0.0002289600000000, -0.0125465100000000, 0.0002966800000000 ] - [ -0.0036018700000000, -0.0074485900000000, 0.0127911400000000 ] - [ -0.0028997400000000, -0.0076845600000000, 0.0101628600000000 ] - [ -0.0024073200000000, -0.0074312500000000, 0.0127367700000000 ] - [ -0.0031722000000000, -0.0076717900000000, 0.0101632100000000 ] - [ 0.0021097700000000, -0.0090674500000000, 0.0015703600000000 ] - [ 0.0001516000000000, -0.0093183200000000, 0.0000570100000000 ] - [ 0.0000590100000000, -0.0097120100000000, 0.0000749500000000 ] - [ 0.0001242100000000, -0.0096692500000000, 0.0002532500000000 ] - [ 0.0002186400000000, 0.0098022200000000, 0.0003168100000000 ] - [ -0.0001402300000000, 0.0095746800000000, 0.0001882000000000 ] - [ -0.0007560300000000, 0.0099446100000000, 0.0005708100000000 ] - [ -0.0001514600000000, 0.0101784300000000, -0.0010196300000000 ] - [ -0.0000224500000000, 0.0098594700000000, 0.0000157100000000 ] - [ 0.0000311400000000, 0.0097818800000000, -0.0000189200000000 ] - [ 0.0008634100000000, 0.0089268800000000, 0.0009669800000000 ] - [ -0.0000679000000000, 0.0097350400000000, -0.0000010800000000 ] - [ -0.0001221400000000, -0.0104936100000000, 0.0000823500000000 ] - [ -0.0000520700000000, -0.0097040300000000, -0.0001285700000000 ] - [ 0.0000169000000000, -0.0097840400000000, 0.0001647100000000 ] - [ -0.0000657200000000, -0.0097275700000000, 0.0000611900000000 ] - [ 0.0039739600000000, -0.0037497000000000, -0.0160804200000000 ] - [ 0.0040114300000000, -0.0036831900000000, -0.0160248400000000 ] - [ 0.0028763400000000, -0.0046901900000000, -0.0178236900000000 ] - [ 0.0039461200000000, -0.0037317100000000, -0.0158319100000000 ] - [ -0.0039774400000000, -0.0036636700000000, 0.0158597200000000 ] - [ -0.0039232300000000, -0.0037964200000000, 0.0159880100000000 ] - [ -0.0037975000000000, -0.0036528000000000, 0.0156996600000000 ] - [ -0.0040484400000000, -0.0038591800000000, 0.0163436200000000 ] - [ 0.0039959700000000, 0.0037406800000000, 0.0159462700000000 ] - [ 0.0019050600000000, 0.0041364100000000, 0.0123271900000000 ] - [ 0.0038862700000000, 0.0037271700000000, 0.0157861200000000 ] - [ 0.0039985300000000, 0.0037571000000000, 0.0157727900000000 ] - [ -0.0037516800000000, 0.0028682900000000, -0.0158991400000000 ] - [ -0.0038744700000000, 0.0034938500000000, -0.0158312600000000 ] - [ -0.0037686500000000, 0.0038915500000000, -0.0161102900000000 ] - [ -0.0038561700000000, 0.0037068500000000, -0.0157948800000000 ] - [ -0.0039664500000000, -0.0037471500000000, -0.0161461500000000 ] - [ -0.0038905500000000, -0.0036650000000000, -0.0159852000000000 ] - [ -0.0254202700000000, -0.0303283800000000, 0.0127550800000000 ] - [ -0.0039423100000000, -0.0037760000000000, -0.0158840900000000 ] - [ 0.0030480800000000, 0.0048484600000000, -0.0144152400000000 ] - [ 0.0040682100000000, 0.0037087900000000, -0.0159214600000000 ] - [ 0.0040494700000000, 0.0037193500000000, -0.0159874100000000 ] - [ 0.0038975700000000, 0.0036625000000000, -0.0160526000000000 ] - [ -0.0039560900000000, 0.0036799000000000, 0.0162476400000000 ] - [ -0.0042340000000000, 0.0039444800000000, 0.0146159500000000 ] - [ -0.0039104000000000, 0.0037317600000000, 0.0158702400000000 ] - [ -0.0039356900000000, 0.0037296400000000, 0.0157518500000000 ] - [ 0.0037295100000000, -0.0037788200000000, 0.0158210500000000 ] - [ 0.0037983700000000, -0.0050195100000000, 0.0168674400000000 ] - [ 0.0039380500000000, -0.0037725400000000, 0.0158677500000000 ] - [ 0.0033597600000000, -0.0036736400000000, 0.0153163800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0089709100000000, 0.0178318600000000, 0.1287177400000000 ] - [ -0.0030114900000000, 0.0077248400000000, 0.0102070100000000 ] - [ -0.0029155200000000, 0.0079681500000000, 0.0098634100000000 ] - [ -0.0030715300000000, 0.0076844200000000, 0.0102113100000000 ] - [ 0.0027499700000000, -0.0078607100000000, 0.0101927900000000 ] - [ 0.0028796700000000, -0.0076282100000000, 0.0100902100000000 ] - [ 0.0028740300000000, -0.0077513600000000, 0.0101906700000000 ] - [ 0.0029615100000000, -0.0077678300000000, 0.0100881400000000 ] - [ -0.0030831200000000, -0.0077050200000000, -0.0102738800000000 ] - [ -0.0029734800000000, -0.0077162600000000, -0.0102748000000000 ] - [ -0.0024872900000000, -0.0068957700000000, -0.0101523200000000 ] - [ -0.0029135500000000, -0.0078026900000000, -0.0101500200000000 ] - [ 0.0031386300000000, 0.0077334200000000, -0.0102800100000000 ] - [ 0.0069710500000000, 0.0060376900000000, -0.0156581700000000 ] - [ 0.0030882400000000, 0.0077775300000000, -0.0104315800000000 ] - [ 0.0027692500000000, 0.0078844100000000, -0.0105000200000000 ] - [ 0.0030427600000000, -0.0077141400000000, -0.0104128500000000 ] - [ 0.0032363800000000, -0.0075583600000000, -0.0105167900000000 ] - [ 0.0030643400000000, -0.0077146200000000, -0.0103288800000000 ] - [ -0.0350926400000000, -0.0063544200000000, -0.0488755600000000 ] - [ -0.0032053500000000, 0.0077594200000000, -0.0104906100000000 ] - [ -0.0025855900000000, 0.0076647900000000, -0.0104939600000000 ] - [ -0.0030116700000000, 0.0075812500000000, -0.0104775300000000 ] - [ -0.0033712900000000, 0.0073975900000000, -0.0104806300000000 ] - [ 0.0033190300000000, 0.0070571100000000, 0.0106869900000000 ] - [ 0.0032044000000000, 0.0077541900000000, 0.0103258400000000 ] - [ 0.0031226200000000, 0.0076636400000000, 0.0102715900000000 ] - [ 0.0030407300000000, 0.0076229000000000, 0.0101930500000000 ] - [ 0.0202330500000000, -0.0220285400000000, -0.0361321600000000 ] - [ 0.0000358200000000, 0.0124760200000000, -0.0000177600000000 ] - [ -0.0000586500000000, 0.0122390400000000, 0.0000559600000000 ] - [ -0.0000565100000000, 0.0125390000000000, 0.0000835300000000 ] - [ -0.0002432700000000, 0.0123369700000000, -0.0008890700000000 ] - [ -0.0005499000000000, 0.0126410900000000, -0.0006724700000000 ] - [ -0.0000318300000000, 0.0126129300000000, 0.0000966300000000 ] - [ 0.0001323800000000, 0.0126039900000000, 0.0001013100000000 ] - [ -0.0000385500000000, -0.0131135800000000, 0.0003209600000000 ] - [ 0.0000450400000000, -0.0124914900000000, 0.0000142100000000 ] - [ -0.0042738600000000, -0.0143013500000000, -0.0051750800000000 ] - [ 0.0000532800000000, -0.0125188000000000, 0.0001115100000000 ] - [ -0.0000802700000000, -0.0124922900000000, 0.0000971600000000 ] - [ 0.0002274100000000, -0.0126161400000000, 0.0000771600000000 ] - [ 0.0000845900000000, -0.0132089900000000, 0.0015034800000000 ] - [ 0.0002299700000000, -0.0125009400000000, -0.0002997700000000 ] - [ -0.0025878400000000, -0.0079551100000000, 0.0077306000000000 ] - [ -0.0032753500000000, -0.0077191000000000, 0.0102955100000000 ] - [ -0.0037757900000000, -0.0079860200000000, 0.0076766500000000 ] - [ -0.0030053700000000, -0.0077318800000000, 0.0102959300000000 ] - [ -0.0020871700000000, -0.0104136200000000, -0.0015768600000000 ] - [ -0.0001483100000000, -0.0101726800000000, -0.0000570900000000 ] - [ -0.0000585100000000, -0.0097795300000000, -0.0000746200000000 ] - [ -0.0001256000000000, -0.0098211400000000, -0.0002515000000000 ] - [ -0.0002186200000000, 0.0096906600000000, -0.0003170500000000 ] - [ 0.0001364100000000, 0.0099136100000000, -0.0001864900000000 ] - [ 0.0007683000000000, 0.0095406000000000, -0.0005780800000000 ] - [ 0.0001510600000000, 0.0093111800000000, 0.0010302200000000 ] - [ 0.0000205700000000, 0.0096354500000000, -0.0000092500000000 ] - [ -0.0000301800000000, 0.0097094300000000, 0.0000181200000000 ] - [ -0.0008822400000000, 0.0105806200000000, -0.0009780300000000 ] - [ 0.0000693800000000, 0.0097576600000000, 0.0000027600000000 ] - [ 0.0001232100000000, -0.0089858800000000, -0.0000936700000000 ] - [ 0.0000530400000000, -0.0097882000000000, 0.0001272900000000 ] - [ -0.0000157200000000, -0.0097109300000000, -0.0001674700000000 ] - [ 0.0000658900000000, -0.0097640000000000, -0.0000606600000000 ] - [ 0.0038902900000000, -0.0037214800000000, -0.0157840800000000 ] - [ 0.0038539000000000, -0.0037858500000000, -0.0158388000000000 ] - [ 0.0050087400000000, -0.0027665800000000, -0.0140166100000000 ] - [ 0.0039180900000000, -0.0037368200000000, -0.0160342800000000 ] - [ -0.0038863600000000, -0.0038050200000000, 0.0160017500000000 ] - [ -0.0039407900000000, -0.0036733200000000, 0.0158790500000000 ] - [ -0.0040690200000000, -0.0038151600000000, 0.0161643900000000 ] - [ -0.0038090800000000, -0.0036178600000000, 0.0155019400000000 ] - [ 0.0038685000000000, 0.0037304500000000, 0.0159161600000000 ] - [ 0.0059673100000000, 0.0033194800000000, 0.0195508300000000 ] - [ 0.0039784800000000, 0.0037425200000000, 0.0160769100000000 ] - [ 0.0038660300000000, 0.0037149000000000, 0.0160955100000000 ] - [ -0.0040691300000000, 0.0045607600000000, -0.0159232200000000 ] - [ -0.0039905800000000, 0.0039758500000000, -0.0160302600000000 ] - [ -0.0040963300000000, 0.0035778300000000, -0.0157563200000000 ] - [ -0.0040078600000000, 0.0037619600000000, -0.0160688300000000 ] - [ -0.0038982000000000, -0.0037231500000000, -0.0157191200000000 ] - [ -0.0039735900000000, -0.0038050200000000, -0.0158773800000000 ] - [ 0.0180990600000000, 0.0235027400000000, -0.0450381000000000 ] - [ -0.0039219100000000, -0.0036925100000000, -0.0159792900000000 ] - [ 0.0047781000000000, 0.0026432200000000, -0.0174197400000000 ] - [ 0.0037948300000000, 0.0037602300000000, -0.0159412300000000 ] - [ 0.0038129100000000, 0.0037511000000000, -0.0158761100000000 ] - [ 0.0039659300000000, 0.0038066300000000, -0.0158097600000000 ] - [ -0.0039088000000000, 0.0037887600000000, 0.0156159400000000 ] - [ -0.0036270900000000, 0.0035193400000000, 0.0172367900000000 ] - [ -0.0039547300000000, 0.0037387700000000, 0.0159934700000000 ] - [ -0.0039275700000000, 0.0037418200000000, 0.0161120900000000 ] - [ 0.0041324000000000, -0.0036903700000000, 0.0160410000000000 ] - [ 0.0040545300000000, -0.0024651600000000, 0.0150259800000000 ] - [ 0.0039265300000000, -0.0036938400000000, 0.0159945600000000 ] - [ 0.0045103700000000, -0.0038060800000000, 0.0165637100000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0264053400000000, -0.0205488600000000, -0.0105086300000000 ] - [ -0.0030604600000000, 0.0076749100000000, 0.0101926300000000 ] - [ -0.0031047400000000, 0.0074108500000000, 0.0102863400000000 ] - [ -0.0030634100000000, 0.0076675700000000, 0.0102849000000000 ] - [ 0.0010290700000000, -0.0067053800000000, 0.0103078500000000 ] - [ 0.0027565400000000, -0.0074156800000000, 0.0104563800000000 ] - [ 0.0030037800000000, -0.0076517900000000, 0.0101475400000000 ] - [ 0.0031365200000000, -0.0075197300000000, 0.0104597400000000 ] - [ -0.0030366600000000, -0.0078809200000000, -0.0099977400000000 ] - [ -0.0031691400000000, -0.0077518700000000, -0.0103086000000000 ] - [ -0.0034105700000000, -0.0079863300000000, -0.0099973300000000 ] - [ -0.0051672700000000, -0.0086245500000000, -0.0102189400000000 ] - [ 0.0031076700000000, 0.0077292400000000, -0.0102641900000000 ] - [ 0.0324994200000000, 0.0355524100000000, -0.0305958200000000 ] - [ 0.0031051600000000, 0.0077359900000000, -0.0101722900000000 ] - [ 0.0030666800000000, 0.0079921600000000, -0.0101684800000000 ] - [ 0.0030699800000000, -0.0077684400000000, -0.0102734300000000 ] - [ 0.0031711500000000, -0.0074329700000000, -0.0101900500000000 ] - [ 0.0030869800000000, -0.0077961000000000, -0.0102811200000000 ] - [ -0.0014731300000000, -0.0021155200000000, -0.0060026000000000 ] - [ -0.0026657000000000, 0.0076173400000000, -0.0107770900000000 ] - [ -0.0028969500000000, 0.0072645600000000, -0.0104709500000000 ] - [ -0.0028345800000000, 0.0077013300000000, -0.0100959900000000 ] - [ -0.0028183700000000, 0.0076724900000000, -0.0102598400000000 ] - [ 0.0032774700000000, 0.0081415400000000, 0.0099831700000000 ] - [ 0.0035167000000000, 0.0077740400000000, 0.0096870200000000 ] - [ 0.0033544300000000, 0.0077287700000000, 0.0101982800000000 ] - [ 0.0033369400000000, 0.0077006700000000, 0.0103609100000000 ] - [ -0.1359209000000000, 0.0120682900000000, -0.0065921300000000 ] - [ 0.0001899000000000, 0.0125272300000000, 0.0000732500000000 ] - [ -0.0000016200000000, 0.0125267500000000, 0.0001444300000000 ] - [ 0.0000117800000000, 0.0125262300000000, 0.0000803800000000 ] - [ 0.0002835300000000, 0.0125468600000000, 0.0001821200000000 ] - [ 0.0002853600000000, 0.0125058000000000, 0.0001856500000000 ] - [ -0.0000998100000000, 0.0122976800000000, -0.0000837600000000 ] - [ -0.0001005400000000, 0.0127586700000000, -0.0000827200000000 ] - [ 0.0029481900000000, -0.0138715600000000, 0.0008161500000000 ] - [ 0.0000189600000000, -0.0125548900000000, 0.0000409600000000 ] - [ 0.0029388800000000, -0.0111844800000000, 0.0008048200000000 ] - [ 0.0000183400000000, -0.0124986400000000, 0.0000421500000000 ] - [ -0.0001044700000000, -0.0126467300000000, 0.0002455400000000 ] - [ -0.0001052600000000, -0.0126813500000000, -0.0000019100000000 ] - [ -0.0001027000000000, -0.0123682200000000, -0.0000042700000000 ] - [ -0.0001034700000000, -0.0124108000000000, 0.0002466200000000 ] - [ -0.0076659600000000, -0.0132384400000000, 0.0144390100000000 ] - [ -0.0030816400000000, -0.0076086600000000, 0.0101755100000000 ] - [ -0.0030000700000000, -0.0079720700000000, 0.0102671700000000 ] - [ -0.0030977400000000, -0.0076340800000000, 0.0101839500000000 ] - [ 0.0023856200000000, -0.0104687700000000, -0.0006476200000000 ] - [ 0.0023383700000000, -0.0090490000000000, -0.0006374500000000 ] - [ 0.0000834600000000, -0.0098160900000000, 0.0001229800000000 ] - [ 0.0000825200000000, -0.0096780700000000, 0.0001242800000000 ] - [ 0.0002124600000000, 0.0097938500000000, 0.0000709300000000 ] - [ 0.0000559500000000, 0.0098155300000000, -0.0001563300000000 ] - [ 0.0000645400000000, 0.0096746500000000, -0.0001611900000000 ] - [ 0.0002100000000000, 0.0097011500000000, 0.0000737000000000 ] - [ 0.0002439700000000, 0.0096688300000000, -0.0007537200000000 ] - [ 0.0000179500000000, 0.0097381000000000, -0.0000508500000000 ] - [ 0.0002363600000000, 0.0098238100000000, -0.0007443800000000 ] - [ 0.0000199800000000, 0.0097575700000000, -0.0000495200000000 ] - [ 0.0004260800000000, -0.0097426000000000, 0.0007721400000000 ] - [ 0.0000353500000000, -0.0097471700000000, 0.0000544800000000 ] - [ -0.0001932700000000, -0.0097487400000000, 0.0004649000000000 ] - [ 0.0000547100000000, -0.0097482300000000, 0.0000097500000000 ] - [ 0.0029798900000000, -0.0035101000000000, -0.0156709800000000 ] - [ 0.0038863500000000, -0.0037229800000000, -0.0160692400000000 ] - [ 0.0041594600000000, -0.0037964800000000, -0.0157058400000000 ] - [ 0.0038016600000000, -0.0037384600000000, -0.0159074200000000 ] - [ -0.0040608900000000, -0.0037312100000000, 0.0159618200000000 ] - [ -0.0037032200000000, -0.0036576100000000, 0.0161444000000000 ] - [ -0.0039798700000000, -0.0037466600000000, 0.0157937700000000 ] - [ -0.0048766300000000, -0.0039617500000000, 0.0161880900000000 ] - [ 0.0038256400000000, 0.0037796700000000, 0.0159384000000000 ] - [ 0.0039344000000000, 0.0042303000000000, 0.0164619800000000 ] - [ 0.0038515300000000, 0.0037575800000000, 0.0159049200000000 ] - [ 0.0040459400000000, 0.0037590300000000, 0.0157718600000000 ] - [ -0.0039315300000000, 0.0032342700000000, -0.0154068600000000 ] - [ -0.0040351600000000, 0.0036941700000000, -0.0159235500000000 ] - [ -0.0038185100000000, 0.0037118700000000, -0.0160905300000000 ] - [ -0.0040107900000000, 0.0037132800000000, -0.0159581700000000 ] - [ -0.0039632600000000, -0.0038781800000000, -0.0160701500000000 ] - [ -0.0039338800000000, -0.0036107500000000, -0.0159681900000000 ] - [ -0.0018088200000000, -0.0048073600000000, -0.0182506400000000 ] - [ -0.0039562100000000, -0.0037174500000000, -0.0159242800000000 ] - [ 0.0414874100000000, 0.0266810500000000, 0.0054088100000000 ] - [ 0.0038244700000000, 0.0037554400000000, -0.0157101700000000 ] - [ 0.0039168200000000, 0.0038229900000000, -0.0159524500000000 ] - [ 0.0038914800000000, 0.0036941200000000, -0.0161133900000000 ] - [ -0.0040387500000000, 0.0037136300000000, 0.0161494400000000 ] - [ 0.0328377200000000, -0.0184173500000000, 0.0366313700000000 ] - [ -0.0039724100000000, 0.0037753800000000, 0.0157504000000000 ] - [ -0.0039464400000000, 0.0036475600000000, 0.0159101700000000 ] - [ 0.0039081400000000, -0.0037539200000000, 0.0159383400000000 ] - [ 0.0060473100000000, -0.0026940200000000, 0.0136424800000000 ] - [ 0.0039274200000000, -0.0038588300000000, 0.0158946400000000 ] - [ 0.0039030700000000, -0.0035953600000000, 0.0157942900000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0261382600000000, 0.0590161300000000, 0.0446911400000000 ] - [ -0.0031295600000000, 0.0076765700000000, 0.0102793600000000 ] - [ -0.0028013300000000, 0.0074779800000000, 0.0105161400000000 ] - [ -0.0030606300000000, 0.0077916600000000, 0.0102174400000000 ] - [ 0.0035551900000000, -0.0105238500000000, 0.0095525400000000 ] - [ 0.0028550800000000, -0.0075228500000000, 0.0102542300000000 ] - [ 0.0034361300000000, -0.0078235600000000, 0.0102619900000000 ] - [ 0.0029229300000000, -0.0077793700000000, 0.0101302200000000 ] - [ -0.0029229300000000, -0.0077793700000000, -0.0101302200000000 ] - [ -0.0034361300000000, -0.0078235600000000, -0.0102619900000000 ] - [ -0.0028550800000000, -0.0075228500000000, -0.0102542300000000 ] - [ -0.0035551900000000, -0.0105238500000000, -0.0095525400000000 ] - [ 0.0031295600000000, 0.0076765700000000, -0.0102793600000000 ] - [ 0.0261382600000000, 0.0590161300000000, -0.0446911400000000 ] - [ 0.0030606300000000, 0.0077916600000000, -0.0102174400000000 ] - [ 0.0028013300000000, 0.0074779800000000, -0.0105161400000000 ] - [ 0.0031112000000000, -0.0077352300000000, -0.0102648400000000 ] - [ 0.0027187900000000, -0.0073391100000000, -0.0096393500000000 ] - [ 0.0031038200000000, -0.0075897700000000, -0.0102373100000000 ] - [ 0.0027238100000000, -0.0056377300000000, -0.0084634300000000 ] - [ -0.0027523200000000, 0.0082256800000000, -0.0101081600000000 ] - [ -0.0036577200000000, 0.0080594300000000, -0.0104132200000000 ] - [ -0.0033092700000000, 0.0077518600000000, -0.0101498600000000 ] - [ -0.0030731100000000, 0.0076858300000000, -0.0101427000000000 ] - [ 0.0036577200000000, 0.0080594300000000, 0.0104132200000000 ] - [ 0.0027523200000000, 0.0082256800000000, 0.0101081600000000 ] - [ 0.0030731100000000, 0.0076858300000000, 0.0101427000000000 ] - [ 0.0033092700000000, 0.0077518600000000, 0.0101498600000000 ] - [ 0.0000000000000000, -0.1443650200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0124632900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0119154700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0124107300000000, 0.0000000000000000 ] - [ -0.0000184600000000, 0.0125332700000000, 0.0000069600000000 ] - [ 0.0000184600000000, 0.0125332700000000, -0.0000069600000000 ] - [ 0.0002293600000000, 0.0129114000000000, 0.0000012400000000 ] - [ -0.0002293600000000, 0.0129114000000000, -0.0000012400000000 ] - [ -0.0013364600000000, -0.0097067500000000, -0.0022775200000000 ] - [ -0.0000285400000000, -0.0126225000000000, 0.0000249600000000 ] - [ 0.0013364600000000, -0.0097067500000000, 0.0022775200000000 ] - [ 0.0000285400000000, -0.0126225000000000, -0.0000249600000000 ] - [ 0.0001567300000000, -0.0121535200000000, 0.0004904600000000 ] - [ 0.0001163100000000, -0.0121586800000000, -0.0001012300000000 ] - [ -0.0001163100000000, -0.0121586800000000, 0.0001012300000000 ] - [ -0.0001567300000000, -0.0121535200000000, -0.0004904600000000 ] - [ -0.0027238100000000, -0.0056377300000000, 0.0084634300000000 ] - [ -0.0031038200000000, -0.0075897700000000, 0.0102373100000000 ] - [ -0.0027187900000000, -0.0073391100000000, 0.0096393500000000 ] - [ -0.0031112000000000, -0.0077352300000000, 0.0102648400000000 ] - [ -0.0009051100000000, -0.0090273900000000, 0.0009333800000000 ] - [ 0.0009051100000000, -0.0090273900000000, -0.0009333800000000 ] - [ 0.0000161400000000, -0.0097160000000000, 0.0000145000000000 ] - [ -0.0000161400000000, -0.0097160000000000, -0.0000145000000000 ] - [ 0.0001219900000000, 0.0095124500000000, 0.0001703900000000 ] - [ -0.0005267200000000, 0.0091975900000000, 0.0003024900000000 ] - [ 0.0005267200000000, 0.0091975900000000, -0.0003024900000000 ] - [ -0.0001219900000000, 0.0095124500000000, -0.0001703900000000 ] - [ 0.0003171300000000, 0.0103500900000000, 0.0002972100000000 ] - [ -0.0000579500000000, 0.0097256900000000, -0.0000481500000000 ] - [ -0.0003171300000000, 0.0103500900000000, -0.0002972100000000 ] - [ 0.0000579500000000, 0.0097256900000000, 0.0000481500000000 ] - [ 0.0000000000000000, -0.0060149500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0098004000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097735600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097558100000000, 0.0000000000000000 ] - [ 0.0045458700000000, -0.0039562600000000, -0.0159889300000000 ] - [ 0.0040828400000000, -0.0036049000000000, -0.0159264900000000 ] - [ 0.0042746000000000, -0.0037359900000000, -0.0162207100000000 ] - [ 0.0039356800000000, -0.0037233900000000, -0.0159497900000000 ] - [ -0.0039356800000000, -0.0037233900000000, 0.0159497900000000 ] - [ -0.0042746000000000, -0.0037359900000000, 0.0162207100000000 ] - [ -0.0040828400000000, -0.0036049000000000, 0.0159264900000000 ] - [ -0.0045458700000000, -0.0039562600000000, 0.0159889300000000 ] - [ 0.0041076100000000, 0.0035289100000000, 0.0158058500000000 ] - [ 0.0042732700000000, 0.0043627600000000, 0.0156667900000000 ] - [ 0.0038363800000000, 0.0037389100000000, 0.0159036800000000 ] - [ 0.0041142400000000, 0.0037723000000000, 0.0159681700000000 ] - [ -0.0042732700000000, 0.0043627600000000, -0.0156667900000000 ] - [ -0.0041076100000000, 0.0035289100000000, -0.0158058500000000 ] - [ -0.0041142400000000, 0.0037723000000000, -0.0159681700000000 ] - [ -0.0038363800000000, 0.0037389100000000, -0.0159036800000000 ] - [ -0.0040480400000000, -0.0038969700000000, -0.0159515600000000 ] - [ -0.0038288100000000, -0.0036042100000000, -0.0159327000000000 ] - [ -0.0039855600000000, -0.0075679400000000, -0.0178349500000000 ] - [ -0.0040084400000000, -0.0036939200000000, -0.0159442000000000 ] - [ 0.0276250800000000, 0.0279633500000000, 0.0008354100000000 ] - [ 0.0038275800000000, 0.0038503800000000, -0.0158060800000000 ] - [ 0.0040562900000000, 0.0036752000000000, -0.0158720100000000 ] - [ 0.0039220400000000, 0.0037725600000000, -0.0159811600000000 ] - [ -0.0038275800000000, 0.0038503800000000, 0.0158060800000000 ] - [ -0.0276250800000000, 0.0279633500000000, -0.0008354100000000 ] - [ -0.0039220400000000, 0.0037725600000000, 0.0159811600000000 ] - [ -0.0040562900000000, 0.0036752000000000, 0.0158720100000000 ] - [ 0.0040084400000000, -0.0036939200000000, 0.0159442000000000 ] - [ 0.0039855600000000, -0.0075679400000000, 0.0178349500000000 ] - [ 0.0038288100000000, -0.0036042100000000, 0.0159327000000000 ] - [ 0.0040480400000000, -0.0038969700000000, 0.0159515600000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0207517300000000, -0.0447005700000000, -0.0255321800000000 ] - [ -0.0030416000000000, 0.0077249100000000, 0.0101772400000000 ] - [ -0.0033728900000000, 0.0079226200000000, 0.0099412100000000 ] - [ -0.0031118200000000, 0.0076095600000000, 0.0102399200000000 ] - [ 0.0026751000000000, -0.0048682900000000, 0.0109593900000000 ] - [ 0.0033257300000000, -0.0078861000000000, 0.0102005300000000 ] - [ 0.0027325300000000, -0.0075756300000000, 0.0101956400000000 ] - [ 0.0032468000000000, -0.0076262200000000, 0.0103202000000000 ] - [ -0.0032468000000000, -0.0076262200000000, -0.0103202000000000 ] - [ -0.0027325300000000, -0.0075756300000000, -0.0101956400000000 ] - [ -0.0033257300000000, -0.0078861000000000, -0.0102005300000000 ] - [ -0.0026751000000000, -0.0048682900000000, -0.0109593900000000 ] - [ 0.0030416000000000, 0.0077249100000000, -0.0101772400000000 ] - [ -0.0207517300000000, -0.0447005700000000, 0.0255321800000000 ] - [ 0.0031118200000000, 0.0076095600000000, -0.0102399200000000 ] - [ 0.0033728900000000, 0.0079226200000000, -0.0099412100000000 ] - [ 0.0030605100000000, -0.0076655200000000, -0.0101923700000000 ] - [ 0.0034540800000000, -0.0080657500000000, -0.0108236200000000 ] - [ 0.0030664900000000, -0.0078127100000000, -0.0102201100000000 ] - [ 0.0034894100000000, -0.0097790900000000, -0.0119959600000000 ] - [ -0.0034260900000000, 0.0071725300000000, -0.0103426500000000 ] - [ -0.0025199600000000, 0.0073474400000000, -0.0100308800000000 ] - [ -0.0028622700000000, 0.0076506000000000, -0.0103053900000000 ] - [ -0.0031058000000000, 0.0077131800000000, -0.0103153500000000 ] - [ 0.0025199600000000, 0.0073474400000000, 0.0100308800000000 ] - [ 0.0034260900000000, 0.0071725300000000, 0.0103426500000000 ] - [ 0.0031058000000000, 0.0077131800000000, 0.0103153500000000 ] - [ 0.0028622700000000, 0.0076506000000000, 0.0103053900000000 ] - [ 0.0000000000000000, 0.1710953700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125906900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0131413800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0126422600000000, 0.0000000000000000 ] - [ 0.0000225200000000, 0.0125197200000000, -0.0000062300000000 ] - [ -0.0000225200000000, 0.0125197200000000, 0.0000062300000000 ] - [ -0.0002316900000000, 0.0121366000000000, -0.0000021900000000 ] - [ 0.0002316900000000, 0.0121366000000000, 0.0000021900000000 ] - [ 0.0013504900000000, -0.0153680700000000, 0.0023084600000000 ] - [ 0.0000277100000000, -0.0124296600000000, -0.0000247300000000 ] - [ -0.0013504900000000, -0.0153680700000000, -0.0023084600000000 ] - [ -0.0000277100000000, -0.0124296600000000, 0.0000247300000000 ] - [ -0.0001563500000000, -0.0128849300000000, -0.0004934700000000 ] - [ -0.0001196300000000, -0.0128900300000000, 0.0000997000000000 ] - [ 0.0001196300000000, -0.0128900300000000, -0.0000997000000000 ] - [ 0.0001563500000000, -0.0128849300000000, 0.0004934700000000 ] - [ -0.0034894100000000, -0.0097790900000000, 0.0119959600000000 ] - [ -0.0030664900000000, -0.0078127100000000, 0.0102201100000000 ] - [ -0.0034540800000000, -0.0080657500000000, 0.0108236200000000 ] - [ -0.0030605100000000, -0.0076655200000000, 0.0101923700000000 ] - [ 0.0009042300000000, -0.0104537500000000, -0.0009348400000000 ] - [ -0.0009042300000000, -0.0104537500000000, 0.0009348400000000 ] - [ -0.0000170300000000, -0.0097687300000000, -0.0000154500000000 ] - [ 0.0000170300000000, -0.0097687300000000, 0.0000154500000000 ] - [ -0.0001222700000000, 0.0099731500000000, -0.0001716000000000 ] - [ 0.0005233900000000, 0.0102836200000000, -0.0003014200000000 ] - [ -0.0005233900000000, 0.0102836200000000, 0.0003014200000000 ] - [ 0.0001222700000000, 0.0099731500000000, 0.0001716000000000 ] - [ -0.0003211200000000, 0.0091273700000000, -0.0002971300000000 ] - [ 0.0000588500000000, 0.0097581300000000, 0.0000470900000000 ] - [ 0.0003211200000000, 0.0091273700000000, 0.0002971300000000 ] - [ -0.0000588500000000, 0.0097581300000000, -0.0000470900000000 ] - [ 0.0000000000000000, -0.0134044400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0096843500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097114500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097279700000000, 0.0000000000000000 ] - [ 0.0033102900000000, -0.0035103200000000, -0.0158705700000000 ] - [ 0.0037820900000000, -0.0038591300000000, -0.0159356300000000 ] - [ 0.0035884800000000, -0.0037109700000000, -0.0156366800000000 ] - [ 0.0039275400000000, -0.0037430800000000, -0.0159129300000000 ] - [ -0.0039275400000000, -0.0037430800000000, 0.0159129300000000 ] - [ -0.0035884800000000, -0.0037109700000000, 0.0156366800000000 ] - [ -0.0037820900000000, -0.0038591300000000, 0.0159356300000000 ] - [ -0.0033102900000000, -0.0035103200000000, 0.0158705700000000 ] - [ 0.0037547000000000, 0.0039384800000000, 0.0160579400000000 ] - [ 0.0035780900000000, 0.0030979800000000, 0.0161857400000000 ] - [ 0.0040289900000000, 0.0037265600000000, 0.0159598300000000 ] - [ 0.0037486500000000, 0.0036937200000000, 0.0158944100000000 ] - [ -0.0035780900000000, 0.0030979800000000, -0.0161857400000000 ] - [ -0.0037547000000000, 0.0039384800000000, -0.0160579400000000 ] - [ -0.0037486500000000, 0.0036937200000000, -0.0158944100000000 ] - [ -0.0040289900000000, 0.0037265600000000, -0.0159598300000000 ] - [ -0.0038149300000000, -0.0035674200000000, -0.0159100700000000 ] - [ -0.0040366400000000, -0.0038644300000000, -0.0159304300000000 ] - [ -0.0038774900000000, 0.0001124700000000, -0.0140160800000000 ] - [ -0.0038557300000000, -0.0037716600000000, -0.0159194900000000 ] - [ -0.0192184700000000, -0.0202786100000000, -0.0323737000000000 ] - [ 0.0040372300000000, 0.0036151600000000, -0.0160590600000000 ] - [ 0.0038072400000000, 0.0037908600000000, -0.0159917400000000 ] - [ 0.0039429400000000, 0.0036952600000000, -0.0158816200000000 ] - [ -0.0040372300000000, 0.0036151600000000, 0.0160590600000000 ] - [ 0.0192184700000000, -0.0202786100000000, 0.0323737000000000 ] - [ -0.0039429400000000, 0.0036952600000000, 0.0158816200000000 ] - [ -0.0038072400000000, 0.0037908600000000, 0.0159917400000000 ] - [ 0.0038557300000000, -0.0037716600000000, 0.0159194900000000 ] - [ 0.0038774900000000, 0.0001124700000000, 0.0140160800000000 ] - [ 0.0040366400000000, -0.0038644300000000, 0.0159304300000000 ] - [ 0.0038149300000000, -0.0035674200000000, 0.0159100700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0177833000000000, 0.0374237900000000, 0.0463620900000000 ] - [ -0.0030184800000000, 0.0076618500000000, 0.0102469500000000 ] - [ -0.0031122400000000, 0.0078062100000000, 0.0101676900000000 ] - [ -0.0031255300000000, 0.0076618100000000, 0.0101446000000000 ] - [ 0.0046216500000000, -0.0061008700000000, 0.0087368500000000 ] - [ 0.0032461700000000, -0.0077176000000000, 0.0105271000000000 ] - [ 0.0032940500000000, -0.0078090100000000, 0.0101314300000000 ] - [ 0.0029771600000000, -0.0076092900000000, 0.0101511400000000 ] - [ -0.0031934700000000, -0.0077932000000000, -0.0103048100000000 ] - [ -0.0028762000000000, -0.0075941800000000, -0.0103271600000000 ] - [ -0.0029231000000000, -0.0076864800000000, -0.0099302200000000 ] - [ -0.0015936200000000, -0.0092568000000000, -0.0117335100000000 ] - [ 0.0031506400000000, 0.0077411100000000, -0.0102098700000000 ] - [ -0.0122876400000000, -0.0230877800000000, 0.0266023400000000 ] - [ 0.0030434800000000, 0.0077423300000000, -0.0103119200000000 ] - [ 0.0030568800000000, 0.0075954300000000, -0.0102845100000000 ] - [ 0.0032307400000000, -0.0077097300000000, -0.0102421800000000 ] - [ 0.0032416900000000, -0.0082264900000000, -0.0105514200000000 ] - [ 0.0031461500000000, -0.0077452800000000, -0.0103401300000000 ] - [ 0.0019417200000000, -0.0016232400000000, -0.0051218800000000 ] - [ -0.0026556100000000, 0.0082778100000000, -0.0095517700000000 ] - [ -0.0032913900000000, 0.0078304200000000, -0.0093404700000000 ] - [ -0.0031778000000000, 0.0076966200000000, -0.0103291300000000 ] - [ -0.0031092300000000, 0.0074450100000000, -0.0103254300000000 ] - [ 0.0028769300000000, 0.0075671400000000, 0.0111270000000000 ] - [ 0.0035171300000000, 0.0071283000000000, 0.0108966500000000 ] - [ 0.0030644500000000, 0.0079565900000000, 0.0101330800000000 ] - [ 0.0029912500000000, 0.0077051400000000, 0.0101277200000000 ] - [ -0.0065821400000000, 0.0134402400000000, -0.1362237800000000 ] - [ 0.0000731800000000, 0.0125275300000000, 0.0002053800000000 ] - [ 0.0001444900000000, 0.0125275100000000, -0.0001347600000000 ] - [ 0.0000804200000000, 0.0125272900000000, 0.0001037200000000 ] - [ -0.0001833200000000, 0.0125345900000000, 0.0001851900000000 ] - [ -0.0001845800000000, 0.0125212700000000, 0.0001867300000000 ] - [ 0.0000829900000000, 0.0125286700000000, -0.0000795300000000 ] - [ 0.0000834800000000, 0.0125251900000000, -0.0000773900000000 ] - [ 0.0008212500000000, -0.0148419400000000, 0.0033506700000000 ] - [ 0.0000417400000000, -0.0125025600000000, 0.0001985200000000 ] - [ 0.0007994800000000, -0.0102561100000000, 0.0033236400000000 ] - [ 0.0000412600000000, -0.0125522700000000, 0.0001973900000000 ] - [ 0.0000030000000000, -0.0126290700000000, -0.0003901800000000 ] - [ -0.0002503200000000, -0.0120294100000000, -0.0003902200000000 ] - [ -0.0002419300000000, -0.0130134400000000, -0.0003894000000000 ] - [ 0.0000032700000000, -0.0124280900000000, -0.0003894600000000 ] - [ -0.0042204200000000, -0.0138499500000000, 0.0154064900000000 ] - [ -0.0030234200000000, -0.0076595800000000, 0.0101182300000000 ] - [ -0.0029295600000000, -0.0071737800000000, 0.0099075300000000 ] - [ -0.0029378800000000, -0.0076944800000000, 0.0102154200000000 ] - [ 0.0005395400000000, -0.0094483100000000, 0.0005881800000000 ] - [ 0.0005506700000000, -0.0100438600000000, 0.0005918500000000 ] - [ -0.0000910400000000, -0.0097578300000000, -0.0000922500000000 ] - [ -0.0000924600000000, -0.0097374100000000, -0.0000923400000000 ] - [ -0.0005544200000000, 0.0100460500000000, -0.0000504800000000 ] - [ 0.0002270400000000, 0.0097647200000000, -0.0001856700000000 ] - [ 0.0002348900000000, 0.0097255500000000, -0.0001876200000000 ] - [ -0.0005505800000000, 0.0094494700000000, -0.0000440200000000 ] - [ -0.0005724300000000, 0.0095457300000000, 0.0002006700000000 ] - [ 0.0001378600000000, 0.0096660300000000, 0.0000490500000000 ] - [ -0.0005673800000000, 0.0099506400000000, 0.0001888000000000 ] - [ 0.0001383100000000, 0.0098291400000000, 0.0000503400000000 ] - [ 0.0004828000000000, -0.0097542800000000, 0.0004201100000000 ] - [ 0.0002566100000000, -0.0097478400000000, -0.0001618100000000 ] - [ -0.0000686900000000, -0.0097493100000000, 0.0000678600000000 ] - [ 0.0000547200000000, -0.0097471400000000, 0.0000152400000000 ] - [ 0.0034600500000000, -0.0037000600000000, -0.0159999100000000 ] - [ 0.0037480000000000, -0.0036942600000000, -0.0158599200000000 ] - [ 0.0040635000000000, -0.0027422300000000, -0.0150506800000000 ] - [ 0.0039758100000000, -0.0036165900000000, -0.0163799600000000 ] - [ -0.0038864200000000, -0.0038534000000000, 0.0154817800000000 ] - [ -0.0037987200000000, -0.0047202700000000, 0.0168116700000000 ] - [ -0.0041172100000000, -0.0037762600000000, 0.0160033600000000 ] - [ -0.0043905000000000, -0.0037682800000000, 0.0158525100000000 ] - [ 0.0038137000000000, 0.0036917300000000, 0.0159402500000000 ] - [ 0.0037037200000000, 0.0037212000000000, 0.0140042200000000 ] - [ 0.0038921400000000, 0.0037033600000000, 0.0159768300000000 ] - [ 0.0039835500000000, 0.0037732600000000, 0.0160567600000000 ] - [ -0.0041582300000000, 0.0037491000000000, -0.0178557900000000 ] - [ -0.0040491800000000, 0.0037796000000000, -0.0159222600000000 ] - [ -0.0038813900000000, 0.0036962700000000, -0.0158065200000000 ] - [ -0.0039708600000000, 0.0037670000000000, -0.0158873900000000 ] - [ -0.0035684300000000, -0.0035926800000000, -0.0153781700000000 ] - [ -0.0040581900000000, -0.0038928200000000, -0.0158568600000000 ] - [ -0.0067452000000000, -0.0034277900000000, -0.0122311500000000 ] - [ -0.0039863100000000, -0.0037476400000000, -0.0159942400000000 ] - [ 0.0242578000000000, 0.0189721200000000, 0.0043379700000000 ] - [ 0.0038002600000000, 0.0037398200000000, -0.0159386900000000 ] - [ 0.0039249800000000, 0.0037630500000000, -0.0157284900000000 ] - [ 0.0038742700000000, 0.0037326800000000, -0.0159147600000000 ] - [ -0.0040609700000000, 0.0037318300000000, 0.0159219000000000 ] - [ 0.0160371100000000, -0.0112589200000000, 0.0361561300000000 ] - [ -0.0039890000000000, 0.0037374600000000, 0.0159473700000000 ] - [ -0.0039375800000000, 0.0037081700000000, 0.0161356900000000 ] - [ 0.0038781400000000, -0.0037219900000000, 0.0158692000000000 ] - [ 0.0010855300000000, -0.0040705900000000, 0.0196874300000000 ] - [ 0.0038038100000000, -0.0035779800000000, 0.0160054300000000 ] - [ 0.0042969200000000, -0.0038774400000000, 0.0164840200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012706800000000, 0.0087802900000000, 0.0123077100000000 ] - [ -0.0027828700000000, 0.0076532300000000, 0.0103828700000000 ] - [ -0.0029641200000000, 0.0076701800000000, 0.0102869800000000 ] - [ -0.0030638500000000, 0.0077162500000000, 0.0103533000000000 ] - [ 0.0038410500000000, -0.0089129000000000, 0.0093586000000000 ] - [ 0.0030280500000000, -0.0076782700000000, 0.0102979200000000 ] - [ 0.0029652100000000, -0.0077675600000000, 0.0102504500000000 ] - [ 0.0031999100000000, -0.0076875500000000, 0.0101977400000000 ] - [ -0.0032001200000000, -0.0076340300000000, -0.0102071300000000 ] - [ -0.0029694400000000, -0.0077155900000000, -0.0102586200000000 ] - [ -0.0023183500000000, -0.0064876300000000, -0.0111039000000000 ] - [ -0.0031422900000000, -0.0077227200000000, -0.0101601500000000 ] - [ 0.0049395300000000, 0.0065958000000000, -0.0081104700000000 ] - [ 0.0033818400000000, 0.0077500300000000, -0.0100830800000000 ] - [ 0.0032038600000000, 0.0077328200000000, -0.0101693000000000 ] - [ 0.0031046500000000, 0.0076884900000000, -0.0101037800000000 ] - [ 0.0031629300000000, -0.0076672900000000, -0.0100092500000000 ] - [ 0.0032044500000000, -0.0075333400000000, -0.0103667600000000 ] - [ 0.0034848400000000, -0.0090471300000000, -0.0109977100000000 ] - [ 0.0048341500000000, -0.0078503500000000, -0.0103854300000000 ] - [ -0.0029457100000000, 0.0087393200000000, -0.0101051900000000 ] - [ -0.0029383200000000, 0.0076725900000000, -0.0101752900000000 ] - [ -0.0031805600000000, 0.0077448400000000, -0.0102449300000000 ] - [ -0.0029973100000000, 0.0076821300000000, -0.0101623300000000 ] - [ 0.0032289500000000, 0.0066746600000000, 0.0103504600000000 ] - [ 0.0032317800000000, 0.0077302300000000, 0.0102801100000000 ] - [ 0.0029865500000000, 0.0076572200000000, 0.0102119800000000 ] - [ 0.0031727500000000, 0.0077214300000000, 0.0102941800000000 ] - [ 0.0023278800000000, 0.0116289100000000, 0.0005415900000000 ] - [ 0.0023969400000000, 0.0134387900000000, 0.0005483800000000 ] - [ 0.0000830600000000, 0.0125435400000000, -0.0000910100000000 ] - [ 0.0000831300000000, 0.0125107800000000, -0.0000926600000000 ] - [ 0.0004264100000000, 0.0125280200000000, -0.0004828000000000 ] - [ 0.0000354700000000, 0.0125278500000000, -0.0002567300000000 ] - [ -0.0001935600000000, 0.0125253000000000, 0.0000686500000000 ] - [ 0.0000545600000000, 0.0125274400000000, -0.0000547700000000 ] - [ 0.0000604300000000, -0.0130514700000000, 0.0002323200000000 ] - [ 0.0002126700000000, -0.0124024200000000, -0.0005570000000000 ] - [ 0.0002099700000000, -0.0126465100000000, -0.0005479500000000 ] - [ 0.0000602300000000, -0.0120009800000000, 0.0002297900000000 ] - [ 0.0002397200000000, -0.0128461600000000, 0.0005688000000000 ] - [ 0.0000184900000000, -0.0124686300000000, -0.0001380700000000 ] - [ 0.0002407000000000, -0.0122080000000000, 0.0005710400000000 ] - [ 0.0000199600000000, -0.0125856200000000, -0.0001380400000000 ] - [ -0.0026935400000000, -0.0063659500000000, 0.0094736500000000 ] - [ -0.0013039300000000, -0.0075541900000000, 0.0100834900000000 ] - [ -0.0030052200000000, -0.0077359100000000, 0.0104466700000000 ] - [ -0.0029639100000000, -0.0078701000000000, 0.0100907300000000 ] - [ -0.0211761000000000, -0.0097783900000000, -0.0033935400000000 ] - [ 0.0009297300000000, -0.0097490600000000, -0.0001543500000000 ] - [ -0.0001799000000000, -0.0097476000000000, -0.0000389200000000 ] - [ 0.0003057300000000, -0.0097483300000000, 0.0001317400000000 ] - [ -0.0005727100000000, 0.0097045300000000, -0.0000910800000000 ] - [ 0.0009064800000000, 0.0097074300000000, 0.0002454700000000 ] - [ -0.0005733100000000, 0.0097927200000000, -0.0000826600000000 ] - [ 0.0009009600000000, 0.0097857800000000, 0.0002421500000000 ] - [ 0.0003038300000000, 0.0097171900000000, -0.0006326000000000 ] - [ 0.0003010500000000, 0.0100296000000000, 0.0002111100000000 ] - [ 0.0003046700000000, 0.0094651500000000, 0.0002116400000000 ] - [ 0.0003018900000000, 0.0097778000000000, -0.0006340900000000 ] - [ 0.0008688900000000, -0.0098073800000000, 0.0006742800000000 ] - [ 0.0008613700000000, -0.0096882100000000, 0.0006742500000000 ] - [ 0.0000635800000000, -0.0097071000000000, -0.0000125000000000 ] - [ 0.0000621800000000, -0.0097882600000000, -0.0000119000000000 ] - [ 0.0040799600000000, -0.0036186200000000, -0.0155831600000000 ] - [ 0.0036215200000000, -0.0037525700000000, -0.0160657000000000 ] - [ 0.0040648000000000, -0.0040869900000000, -0.0160327000000000 ] - [ 0.0035403800000000, -0.0037470100000000, -0.0158632300000000 ] - [ -0.0037900000000000, -0.0033824700000000, 0.0158334900000000 ] - [ -0.0043261300000000, -0.0037219400000000, 0.0159979600000000 ] - [ -0.0037812100000000, -0.0038520500000000, 0.0162784800000000 ] - [ -0.0042427900000000, -0.0037186300000000, 0.0157984700000000 ] - [ 0.0044358500000000, 0.0036266700000000, 0.0153691800000000 ] - [ 0.0034366000000000, 0.0035813800000000, 0.0164441100000000 ] - [ 0.0042228300000000, 0.0037565000000000, 0.0159190400000000 ] - [ 0.0037175300000000, 0.0036287600000000, 0.0158081200000000 ] - [ -0.0034663700000000, 0.0037691500000000, -0.0164610200000000 ] - [ -0.0044252800000000, 0.0038924600000000, -0.0154126900000000 ] - [ -0.0036443700000000, 0.0037140400000000, -0.0159444100000000 ] - [ -0.0041433800000000, 0.0038419200000000, -0.0160528000000000 ] - [ -0.0037420900000000, -0.0036781200000000, -0.0157015300000000 ] - [ -0.0042604900000000, -0.0039500000000000, -0.0163554800000000 ] - [ -0.0032022600000000, -0.0040449800000000, -0.0150636700000000 ] - [ -0.0043196500000000, -0.0037913400000000, -0.0156848900000000 ] - [ 0.0040920500000000, 0.0033508000000000, -0.0165818900000000 ] - [ 0.0033771700000000, 0.0031480000000000, -0.0160814100000000 ] - [ 0.0040771600000000, 0.0038431700000000, -0.0160339900000000 ] - [ 0.0037097700000000, 0.0037290500000000, -0.0158545400000000 ] - [ -0.0036887900000000, 0.0042229100000000, 0.0152158100000000 ] - [ -0.0044897700000000, 0.0043096200000000, 0.0157824600000000 ] - [ -0.0037845500000000, 0.0036268900000000, 0.0158291100000000 ] - [ -0.0041547800000000, 0.0037419200000000, 0.0160079300000000 ] - [ 0.0047014700000000, -0.0034087800000000, 0.0168783800000000 ] - [ 0.0035421300000000, -0.0036794600000000, 0.0161762100000000 ] - [ 0.0041249900000000, -0.0037930500000000, 0.0161595400000000 ] - [ 0.0036030600000000, -0.0035229500000000, 0.0155108000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025834100000000, 0.0084300400000000, 0.0108993300000000 ] - [ -0.0028204700000000, 0.0074286500000000, 0.0106534400000000 ] - [ -0.0030121200000000, 0.0076938100000000, 0.0102606100000000 ] - [ -0.0030867300000000, 0.0076125300000000, 0.0103024400000000 ] - [ 0.0025878100000000, -0.0063165200000000, 0.0110623700000000 ] - [ 0.0030107800000000, -0.0076510700000000, 0.0102378600000000 ] - [ 0.0030849700000000, -0.0078268700000000, 0.0101143100000000 ] - [ 0.0030603300000000, -0.0077092100000000, 0.0101906100000000 ] - [ -0.0030849700000000, -0.0078268700000000, -0.0101143100000000 ] - [ -0.0030603300000000, -0.0077092100000000, -0.0101906100000000 ] - [ -0.0025878100000000, -0.0063165200000000, -0.0110623700000000 ] - [ -0.0030107800000000, -0.0076510700000000, -0.0102378600000000 ] - [ 0.0025834100000000, 0.0084300400000000, -0.0108993300000000 ] - [ 0.0028204700000000, 0.0074286500000000, -0.0106534400000000 ] - [ 0.0030121200000000, 0.0076938100000000, -0.0102606100000000 ] - [ 0.0030867300000000, 0.0076125300000000, -0.0103024400000000 ] - [ 0.0031683400000000, -0.0076321700000000, -0.0101717200000000 ] - [ 0.0032745600000000, -0.0074607900000000, -0.0103950200000000 ] - [ 0.0028618700000000, -0.0063316000000000, -0.0100277000000000 ] - [ 0.0037935200000000, -0.0080552700000000, -0.0097980000000000 ] - [ -0.0026425600000000, 0.0099628300000000, -0.0094609300000000 ] - [ -0.0030447700000000, 0.0077440200000000, -0.0102687600000000 ] - [ -0.0030982000000000, 0.0078427500000000, -0.0101897700000000 ] - [ -0.0030056100000000, 0.0077027100000000, -0.0102448600000000 ] - [ 0.0026425600000000, 0.0099628300000000, 0.0094609300000000 ] - [ 0.0030447700000000, 0.0077440200000000, 0.0102687600000000 ] - [ 0.0030982000000000, 0.0078427500000000, 0.0101897700000000 ] - [ 0.0030056100000000, 0.0077027100000000, 0.0102448600000000 ] - [ -0.0007108200000000, 0.0132454100000000, 0.0003025700000000 ] - [ 0.0007108200000000, 0.0132454100000000, -0.0003025700000000 ] - [ -0.0000692000000000, 0.0125592600000000, -0.0000106500000000 ] - [ 0.0000692000000000, 0.0125592600000000, 0.0000106500000000 ] - [ 0.0000000000000000, 0.0161736300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0124746800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125005000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125184900000000, 0.0000000000000000 ] - [ 0.0000712300000000, -0.0130738600000000, 0.0000202900000000 ] - [ 0.0000470400000000, -0.0127643200000000, 0.0002993900000000 ] - [ -0.0000470400000000, -0.0127643200000000, -0.0002993900000000 ] - [ -0.0000712300000000, -0.0130738600000000, -0.0000202900000000 ] - [ 0.0000737300000000, -0.0119229500000000, -0.0002010900000000 ] - [ 0.0000100600000000, -0.0125497800000000, -0.0000811000000000 ] - [ -0.0000737300000000, -0.0119229500000000, 0.0002010900000000 ] - [ -0.0000100600000000, -0.0125497800000000, 0.0000811000000000 ] - [ -0.0028618700000000, -0.0063316000000000, 0.0100277000000000 ] - [ -0.0037935200000000, -0.0080552700000000, 0.0097980000000000 ] - [ -0.0031683400000000, -0.0076321700000000, 0.0101717200000000 ] - [ -0.0032745600000000, -0.0074607900000000, 0.0103950200000000 ] - [ 0.0000000000000000, -0.0271572900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0099864900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0098363200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097504400000000, 0.0000000000000000 ] - [ -0.0000452300000000, 0.0101047400000000, -0.0003047100000000 ] - [ -0.0000399300000000, 0.0098655100000000, -0.0000731600000000 ] - [ 0.0000452300000000, 0.0101047400000000, 0.0003047100000000 ] - [ 0.0000399300000000, 0.0098655100000000, 0.0000731600000000 ] - [ -0.0002831200000000, 0.0097565300000000, 0.0005302200000000 ] - [ 0.0000287900000000, 0.0097545100000000, -0.0000222600000000 ] - [ -0.0000287900000000, 0.0097545100000000, 0.0000222600000000 ] - [ 0.0002831200000000, 0.0097565300000000, -0.0005302200000000 ] - [ 0.0000576400000000, -0.0087118200000000, 0.0001609800000000 ] - [ -0.0000576400000000, -0.0087118200000000, -0.0001609800000000 ] - [ -0.0000407700000000, -0.0097329500000000, 0.0000158000000000 ] - [ 0.0000407700000000, -0.0097329500000000, -0.0000158000000000 ] - [ 0.0040440100000000, -0.0039832700000000, -0.0160172100000000 ] - [ 0.0039029400000000, -0.0037448300000000, -0.0159269000000000 ] - [ 0.0042961600000000, -0.0036901000000000, -0.0159179100000000 ] - [ 0.0039738800000000, -0.0038165000000000, -0.0158645200000000 ] - [ -0.0042961600000000, -0.0036901000000000, 0.0159179100000000 ] - [ -0.0039738800000000, -0.0038165000000000, 0.0158645200000000 ] - [ -0.0040440100000000, -0.0039832700000000, 0.0160172100000000 ] - [ -0.0039029400000000, -0.0037448300000000, 0.0159269000000000 ] - [ 0.0040218500000000, 0.0035133500000000, 0.0169588500000000 ] - [ 0.0039394400000000, 0.0036442900000000, 0.0160750600000000 ] - [ 0.0039507900000000, 0.0036904700000000, 0.0159785200000000 ] - [ 0.0039816100000000, 0.0036451600000000, 0.0160226000000000 ] - [ -0.0040218500000000, 0.0035133500000000, -0.0169588500000000 ] - [ -0.0039394400000000, 0.0036442900000000, -0.0160750600000000 ] - [ -0.0039507900000000, 0.0036904700000000, -0.0159785200000000 ] - [ -0.0039816100000000, 0.0036451600000000, -0.0160226000000000 ] - [ -0.0039251200000000, -0.0036406400000000, -0.0159177800000000 ] - [ -0.0039088000000000, -0.0036971300000000, -0.0157932500000000 ] - [ -0.0037632700000000, -0.0036527400000000, -0.0159130500000000 ] - [ -0.0040288600000000, -0.0036501400000000, -0.0159896300000000 ] - [ 0.0035422300000000, 0.0040266300000000, -0.0156009300000000 ] - [ 0.0039304300000000, 0.0033822000000000, -0.0159148800000000 ] - [ 0.0040240300000000, 0.0037631300000000, -0.0158875100000000 ] - [ 0.0038327400000000, 0.0037776200000000, -0.0158474800000000 ] - [ -0.0035422300000000, 0.0040266300000000, 0.0156009300000000 ] - [ -0.0039304300000000, 0.0033822000000000, 0.0159148800000000 ] - [ -0.0040240300000000, 0.0037631300000000, 0.0158875100000000 ] - [ -0.0038327400000000, 0.0037776200000000, 0.0158474800000000 ] - [ 0.0037632700000000, -0.0036527400000000, 0.0159130500000000 ] - [ 0.0040288600000000, -0.0036501400000000, 0.0159896300000000 ] - [ 0.0039251200000000, -0.0036406400000000, 0.0159177800000000 ] - [ 0.0039088000000000, -0.0036971300000000, 0.0157932500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035969300000000, 0.0069666000000000, 0.0095565500000000 ] - [ -0.0033536100000000, 0.0079744600000000, 0.0098023800000000 ] - [ -0.0031618800000000, 0.0077078600000000, 0.0101962600000000 ] - [ -0.0030865900000000, 0.0077900000000000, 0.0101539600000000 ] - [ 0.0035899700000000, -0.0090592300000000, 0.0094118700000000 ] - [ 0.0031621200000000, -0.0077511800000000, 0.0102185800000000 ] - [ 0.0030858400000000, -0.0075749900000000, 0.0103418200000000 ] - [ 0.0031125700000000, -0.0076926800000000, 0.0102664300000000 ] - [ -0.0030858400000000, -0.0075749900000000, -0.0103418200000000 ] - [ -0.0031125700000000, -0.0076926800000000, -0.0102664300000000 ] - [ -0.0035899700000000, -0.0090592300000000, -0.0094118700000000 ] - [ -0.0031621200000000, -0.0077511800000000, -0.0102185800000000 ] - [ 0.0035969300000000, 0.0069666000000000, -0.0095565500000000 ] - [ 0.0033536100000000, 0.0079744600000000, -0.0098023800000000 ] - [ 0.0031618800000000, 0.0077078600000000, -0.0101962600000000 ] - [ 0.0030865900000000, 0.0077900000000000, -0.0101539600000000 ] - [ 0.0030056700000000, -0.0077705700000000, -0.0102867900000000 ] - [ 0.0028965400000000, -0.0079429500000000, -0.0100597000000000 ] - [ 0.0033196500000000, -0.0090806300000000, -0.0104350900000000 ] - [ 0.0023803700000000, -0.0073399200000000, -0.0106687600000000 ] - [ -0.0035111500000000, 0.0054589600000000, -0.0109723900000000 ] - [ -0.0031272000000000, 0.0076568900000000, -0.0101881100000000 ] - [ -0.0030731800000000, 0.0075581900000000, -0.0102662400000000 ] - [ -0.0031664200000000, 0.0076985700000000, -0.0102121400000000 ] - [ 0.0035111500000000, 0.0054589600000000, 0.0109723900000000 ] - [ 0.0031272000000000, 0.0076568900000000, 0.0101881100000000 ] - [ 0.0030731800000000, 0.0075581900000000, 0.0102662400000000 ] - [ 0.0031664200000000, 0.0076985700000000, 0.0102121400000000 ] - [ 0.0007088900000000, 0.0118058900000000, -0.0002929300000000 ] - [ -0.0007088900000000, 0.0118058900000000, 0.0002929300000000 ] - [ 0.0000689200000000, 0.0124936200000000, 0.0000097800000000 ] - [ -0.0000689200000000, 0.0124936200000000, -0.0000097800000000 ] - [ 0.0000000000000000, 0.0087698100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125777800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125497100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0125331400000000, 0.0000000000000000 ] - [ -0.0000696200000000, -0.0119734300000000, -0.0000189200000000 ] - [ -0.0000457000000000, -0.0122895400000000, -0.0002974400000000 ] - [ 0.0000457000000000, -0.0122895400000000, 0.0002974400000000 ] - [ 0.0000696200000000, -0.0119734300000000, 0.0000189200000000 ] - [ -0.0000811900000000, -0.0131304000000000, 0.0002038200000000 ] - [ -0.0000093400000000, -0.0125022200000000, 0.0000818200000000 ] - [ 0.0000811900000000, -0.0131304000000000, -0.0002038200000000 ] - [ 0.0000093400000000, -0.0125022200000000, -0.0000818200000000 ] - [ -0.0033196500000000, -0.0090806300000000, 0.0104350900000000 ] - [ -0.0023803700000000, -0.0073399200000000, 0.0106687600000000 ] - [ -0.0030056700000000, -0.0077705700000000, 0.0102867900000000 ] - [ -0.0028965400000000, -0.0079429500000000, 0.0100597000000000 ] - [ 0.0000000000000000, 0.0077568800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0094992600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0096483900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0097335400000000, 0.0000000000000000 ] - [ 0.0000428000000000, 0.0093832800000000, 0.0003087300000000 ] - [ 0.0000382800000000, 0.0096191900000000, 0.0000716500000000 ] - [ -0.0000428000000000, 0.0093832800000000, -0.0003087300000000 ] - [ -0.0000382800000000, 0.0096191900000000, -0.0000716500000000 ] - [ 0.0002814600000000, 0.0097290800000000, -0.0005288000000000 ] - [ -0.0000320700000000, 0.0097266100000000, 0.0000203100000000 ] - [ 0.0000320700000000, 0.0097266100000000, -0.0000203100000000 ] - [ -0.0002814600000000, 0.0097290800000000, 0.0005288000000000 ] - [ -0.0000614000000000, -0.0107772300000000, -0.0001624200000000 ] - [ 0.0000614000000000, -0.0107772300000000, 0.0001624200000000 ] - [ 0.0000400100000000, -0.0097532800000000, -0.0000153600000000 ] - [ -0.0000400100000000, -0.0097532800000000, 0.0000153600000000 ] - [ 0.0038215000000000, -0.0034842600000000, -0.0158482500000000 ] - [ 0.0039622800000000, -0.0037201300000000, -0.0159353000000000 ] - [ 0.0035786900000000, -0.0037740200000000, -0.0159403600000000 ] - [ 0.0038887200000000, -0.0036504000000000, -0.0159988100000000 ] - [ -0.0035786900000000, -0.0037740200000000, 0.0159403600000000 ] - [ -0.0038887200000000, -0.0036504000000000, 0.0159988100000000 ] - [ -0.0038215000000000, -0.0034842600000000, 0.0158482500000000 ] - [ -0.0039622800000000, -0.0037201300000000, 0.0159353000000000 ] - [ 0.0039088100000000, 0.0038761800000000, 0.0148509300000000 ] - [ 0.0039265200000000, 0.0038216300000000, 0.0157916200000000 ] - [ 0.0039126400000000, 0.0037762500000000, 0.0158853100000000 ] - [ 0.0038833600000000, 0.0038218900000000, 0.0158403300000000 ] - [ -0.0039088100000000, 0.0038761800000000, -0.0148509300000000 ] - [ -0.0039265200000000, 0.0038216300000000, -0.0157916200000000 ] - [ -0.0039126400000000, 0.0037762500000000, -0.0158853100000000 ] - [ -0.0038833600000000, 0.0038218900000000, -0.0158403300000000 ] - [ -0.0039380900000000, -0.0038261100000000, -0.0159437100000000 ] - [ -0.0039555800000000, -0.0037695400000000, -0.0160696000000000 ] - [ -0.0041183200000000, -0.0038105900000000, -0.0159678000000000 ] - [ -0.0038360400000000, -0.0038160300000000, -0.0158738100000000 ] - [ 0.0042290900000000, 0.0034899000000000, -0.0162254400000000 ] - [ 0.0039343400000000, 0.0040889000000000, -0.0159477800000000 ] - [ 0.0038415800000000, 0.0037035500000000, -0.0159769900000000 ] - [ 0.0040308900000000, 0.0036887800000000, -0.0160153000000000 ] - [ -0.0042290900000000, 0.0034899000000000, 0.0162254400000000 ] - [ -0.0039343400000000, 0.0040889000000000, 0.0159477800000000 ] - [ -0.0038415800000000, 0.0037035500000000, 0.0159769900000000 ] - [ -0.0040308900000000, 0.0036887800000000, 0.0160153000000000 ] - [ 0.0041183200000000, -0.0038105900000000, 0.0159678000000000 ] - [ 0.0038360400000000, -0.0038160300000000, 0.0158738100000000 ] - [ 0.0039380900000000, -0.0038261100000000, 0.0159437100000000 ] - [ 0.0039555800000000, -0.0037695400000000, 0.0160696000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009909100000000, 0.0081374600000000, 0.0117999700000000 ] - [ -0.0032462700000000, 0.0079354000000000, 0.0102839400000000 ] - [ -0.0030902900000000, 0.0077165200000000, 0.0103033500000000 ] - [ -0.0030331100000000, 0.0074938300000000, 0.0104817500000000 ] - [ 0.0027325100000000, -0.0061925200000000, 0.0112059500000000 ] - [ 0.0030238100000000, -0.0076330200000000, 0.0102269200000000 ] - [ 0.0026833300000000, -0.0075831400000000, 0.0102413600000000 ] - [ 0.0031088700000000, -0.0077165800000000, 0.0102104500000000 ] - [ -0.0034974400000000, -0.0078191100000000, -0.0102157700000000 ] - [ -0.0030607000000000, -0.0076859200000000, -0.0102465100000000 ] - [ -0.0034367500000000, -0.0092029100000000, -0.0092600300000000 ] - [ -0.0031462900000000, -0.0077695900000000, -0.0102300500000000 ] - [ 0.0052194000000000, 0.0072584800000000, -0.0086522400000000 ] - [ 0.0029231800000000, 0.0074680900000000, -0.0101696100000000 ] - [ 0.0030790200000000, 0.0076864700000000, -0.0101536000000000 ] - [ 0.0031356800000000, 0.0079075100000000, -0.0099766500000000 ] - [ 0.0030280300000000, -0.0076580400000000, -0.0099106400000000 ] - [ 0.0029343900000000, -0.0078632300000000, -0.0100409400000000 ] - [ 0.0027613500000000, -0.0067573800000000, -0.0096566000000000 ] - [ 0.0039679900000000, -0.0072175600000000, -0.0112475400000000 ] - [ -0.0028551200000000, 0.0078525800000000, -0.0101425500000000 ] - [ -0.0029335500000000, 0.0076480400000000, -0.0103560800000000 ] - [ -0.0028638700000000, 0.0075944600000000, -0.0100619700000000 ] - [ -0.0031244000000000, 0.0077256500000000, -0.0101669900000000 ] - [ 0.0033164700000000, 0.0075590600000000, 0.0103185900000000 ] - [ 0.0032364100000000, 0.0077551300000000, 0.0101004300000000 ] - [ 0.0033100000000000, 0.0078114200000000, 0.0103946500000000 ] - [ 0.0030450600000000, 0.0076780100000000, 0.0102892600000000 ] - [ -0.0006398200000000, 0.0134607000000000, 0.0005885200000000 ] - [ -0.0006451000000000, 0.0115927900000000, 0.0005920400000000 ] - [ 0.0001234100000000, 0.0125422300000000, -0.0000920100000000 ] - [ 0.0001240500000000, 0.0125122400000000, -0.0000916400000000 ] - [ -0.0007722100000000, 0.0125309600000000, 0.0004206400000000 ] - [ -0.0000545200000000, 0.0125268600000000, -0.0001616000000000 ] - [ -0.0004649400000000, 0.0125292200000000, 0.0000680500000000 ] - [ -0.0000097900000000, 0.0125268600000000, 0.0000151600000000 ] - [ -0.0001600000000000, -0.0122258800000000, -0.0001864300000000 ] - [ 0.0000717800000000, -0.0123553200000000, -0.0000461600000000 ] - [ 0.0000727000000000, -0.0126974100000000, -0.0000479600000000 ] - [ -0.0001575800000000, -0.0128301900000000, -0.0001864600000000 ] - [ 0.0007543500000000, -0.0122230600000000, 0.0002074300000000 ] - [ 0.0000503300000000, -0.0125753300000000, 0.0000496600000000 ] - [ 0.0007438500000000, -0.0128170700000000, 0.0001829000000000 ] - [ 0.0000501200000000, -0.0124799000000000, 0.0000503800000000 ] - [ -0.0034155400000000, -0.0086477800000000, 0.0108060000000000 ] - [ -0.0022016400000000, -0.0081940100000000, 0.0091985800000000 ] - [ -0.0031397700000000, -0.0077440500000000, 0.0105453800000000 ] - [ -0.0032351500000000, -0.0075391900000000, 0.0104162800000000 ] - [ -0.0033939200000000, -0.0097723700000000, -0.0128509600000000 ] - [ -0.0001542400000000, -0.0097473700000000, -0.0000294200000000 ] - [ -0.0000388800000000, -0.0097475300000000, 0.0003070500000000 ] - [ 0.0001318100000000, -0.0097469900000000, 0.0001541000000000 ] - [ -0.0000865300000000, 0.0094359700000000, 0.0007811600000000 ] - [ 0.0002434600000000, 0.0096756300000000, 0.0002486900000000 ] - [ -0.0000873400000000, 0.0100494700000000, 0.0007695200000000 ] - [ 0.0002439700000000, 0.0098205000000000, 0.0002484200000000 ] - [ -0.0002105000000000, 0.0097260000000000, 0.0002478200000000 ] - [ 0.0006361700000000, 0.0102802700000000, 0.0002503900000000 ] - [ 0.0006306600000000, 0.0092214100000000, 0.0002493400000000 ] - [ -0.0002121300000000, 0.0097687100000000, 0.0002519600000000 ] - [ -0.0006736200000000, -0.0095856600000000, -0.0007633700000000 ] - [ -0.0006751000000000, -0.0099090800000000, -0.0007639700000000 ] - [ 0.0000111500000000, -0.0097323600000000, 0.0002462100000000 ] - [ 0.0000130500000000, -0.0097633500000000, 0.0002468500000000 ] - [ 0.0041838700000000, -0.0036428600000000, -0.0163362500000000 ] - [ 0.0037768600000000, -0.0037911200000000, -0.0160589100000000 ] - [ 0.0036428800000000, -0.0039410100000000, -0.0157778200000000 ] - [ 0.0040579200000000, -0.0037651700000000, -0.0158264900000000 ] - [ -0.0042176100000000, -0.0035303300000000, 0.0160888000000000 ] - [ -0.0038056700000000, -0.0037056400000000, 0.0160367200000000 ] - [ -0.0036816600000000, -0.0038267800000000, 0.0155252300000000 ] - [ -0.0040855900000000, -0.0036818900000000, 0.0158040400000000 ] - [ 0.0043955400000000, 0.0033954500000000, 0.0168773700000000 ] - [ 0.0041647700000000, 0.0034395300000000, 0.0166273300000000 ] - [ 0.0040551600000000, 0.0037794800000000, 0.0156196700000000 ] - [ 0.0038794500000000, 0.0038398600000000, 0.0157217500000000 ] - [ -0.0034868700000000, 0.0040431200000000, -0.0149791600000000 ] - [ -0.0036968000000000, 0.0040303200000000, -0.0152321500000000 ] - [ -0.0038065400000000, 0.0036899800000000, -0.0162414900000000 ] - [ -0.0039841200000000, 0.0036311400000000, -0.0161417500000000 ] - [ -0.0037306100000000, -0.0036688000000000, -0.0162816000000000 ] - [ -0.0041035500000000, -0.0037347200000000, -0.0160827000000000 ] - [ -0.0048579100000000, -0.0037241400000000, -0.0151197100000000 ] - [ -0.0038718300000000, -0.0038024500000000, -0.0160259600000000 ] - [ 0.0041405400000000, 0.0033966600000000, -0.0153224000000000 ] - [ 0.0040041800000000, 0.0037687200000000, -0.0157524400000000 ] - [ 0.0038935200000000, 0.0037585700000000, -0.0163312100000000 ] - [ 0.0039399800000000, 0.0037148900000000, -0.0160746200000000 ] - [ -0.0036870500000000, 0.0040943600000000, 0.0165311900000000 ] - [ -0.0038602100000000, 0.0037034900000000, 0.0161089900000000 ] - [ -0.0039709700000000, 0.0037117800000000, 0.0155295000000000 ] - [ -0.0039236000000000, 0.0037553200000000, 0.0157886100000000 ] - [ 0.0030534300000000, -0.0037288000000000, 0.0168359800000000 ] - [ 0.0039915500000000, -0.0036682600000000, 0.0158382000000000 ] - [ 0.0041316600000000, -0.0038004600000000, 0.0155817300000000 ] - [ 0.0037599800000000, -0.0037352900000000, 0.0157781500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030715000000000, 0.0078306700000000, 0.0102709400000000 ] - [ -0.0032385700000000, 0.0076403100000000, 0.0103081800000000 ] - [ -0.0037447200000000, 0.0063426600000000, 0.0091665300000000 ] - [ -0.0032783700000000, 0.0077606800000000, 0.0102423000000000 ] - [ 0.0031411500000000, -0.0088722200000000, 0.0100675700000000 ] - [ 0.0029803200000000, -0.0076753000000000, 0.0101690200000000 ] - [ 0.0028811200000000, -0.0076086900000000, 0.0100660900000000 ] - [ 0.0029595800000000, -0.0077356300000000, 0.0101539100000000 ] - [ 0.0015980000000000, -0.0111482900000000, -0.0081753600000000 ] - [ -0.0029109100000000, -0.0078169700000000, -0.0102927300000000 ] - [ -0.0030618800000000, -0.0074925400000000, -0.0102941500000000 ] - [ -0.0032352400000000, -0.0077602400000000, -0.0101830300000000 ] - [ 0.0029855300000000, 0.0073681700000000, -0.0100920300000000 ] - [ 0.0050990200000000, 0.0087118800000000, -0.0103488900000000 ] - [ 0.0030389900000000, 0.0077244500000000, -0.0102748700000000 ] - [ 0.0033012500000000, 0.0076878800000000, -0.0102205900000000 ] - [ 0.0032829100000000, -0.0076893500000000, -0.0102535600000000 ] - [ 0.0042377700000000, -0.0085608800000000, -0.0105456300000000 ] - [ 0.0029681800000000, -0.0076888200000000, -0.0102066300000000 ] - [ 0.0032439500000000, -0.0076919600000000, -0.0102327700000000 ] - [ -0.0029778000000000, 0.0083857400000000, -0.0096531500000000 ] - [ -0.0031002500000000, 0.0078482700000000, -0.0102356100000000 ] - [ -0.0026743700000000, 0.0076218700000000, -0.0100964900000000 ] - [ -0.0031073600000000, 0.0077283100000000, -0.0100283600000000 ] - [ 0.0031155500000000, 0.0076566800000000, 0.0102636900000000 ] - [ 0.0029947200000000, 0.0077684300000000, 0.0101862900000000 ] - [ 0.0272612900000000, -0.0137658700000000, 0.0323064800000000 ] - [ 0.0029423900000000, 0.0076031500000000, 0.0102389700000000 ] - [ -0.0009515500000000, 0.0131417700000000, -0.0004667400000000 ] - [ -0.0000469600000000, 0.0126728100000000, -0.0001853700000000 ] - [ 0.0002296800000000, 0.0128660100000000, 0.0001321700000000 ] - [ -0.0001287400000000, 0.0125231900000000, 0.0000485700000000 ] - [ -0.0000300700000000, 0.0126369200000000, -0.0003655400000000 ] - [ -0.0000024500000000, 0.0124161700000000, 0.0001283800000000 ] - [ 0.0021238100000000, 0.0125572500000000, 0.0028350500000000 ] - [ -0.0000248200000000, 0.0125976800000000, 0.0000541400000000 ] - [ 0.0367575600000000, -0.0355324000000000, 0.0198122400000000 ] - [ -0.0001082400000000, -0.0124146800000000, -0.0001307900000000 ] - [ -0.0000138800000000, -0.0126444000000000, -0.0000059500000000 ] - [ -0.0000399500000000, -0.0125107100000000, -0.0000574500000000 ] - [ 0.0000039600000000, -0.0128710800000000, 0.0002278100000000 ] - [ -0.0001046600000000, -0.0126970400000000, 0.0001175000000000 ] - [ 0.0001128800000000, -0.0127025000000000, -0.0000520300000000 ] - [ -0.0000800700000000, -0.0124245700000000, 0.0000396000000000 ] - [ -0.0073215200000000, -0.0078456900000000, 0.0093624300000000 ] - [ -0.0031487000000000, -0.0077600900000000, 0.0103664800000000 ] - [ -0.0030415200000000, -0.0076280300000000, 0.0103473300000000 ] - [ -0.0032146800000000, -0.0077916400000000, 0.0101950600000000 ] - [ 0.0001486000000000, -0.0096317900000000, 0.0002522300000000 ] - [ -0.0003108600000000, -0.0097732400000000, -0.0001543200000000 ] - [ 0.0001392400000000, -0.0093854100000000, -0.0002878300000000 ] - [ -0.0003930700000000, -0.0097010800000000, 0.0001257300000000 ] - [ 0.0002042500000000, 0.0101032400000000, 0.0002174800000000 ] - [ -0.0005628400000000, 0.0097477600000000, 0.0000732400000000 ] - [ 0.0001458200000000, 0.0096523700000000, -0.0000376800000000 ] - [ -0.0002223800000000, 0.0098423700000000, 0.0000079500000000 ] - [ 0.0004840300000000, 0.0096738100000000, -0.0004518900000000 ] - [ -0.0004952300000000, 0.0097365500000000, -0.0002375000000000 ] - [ 0.0002884400000000, 0.0097243500000000, -0.0001247300000000 ] - [ -0.0002120000000000, 0.0096935700000000, 0.0000528500000000 ] - [ 0.0001921600000000, -0.0097499600000000, -0.0002007000000000 ] - [ -0.0003300200000000, -0.0097673700000000, 0.0001719900000000 ] - [ 0.0007542200000000, -0.0099212600000000, 0.0008884400000000 ] - [ -0.0003887200000000, -0.0096464100000000, -0.0000605000000000 ] - [ -0.0641309800000000, 0.0432103800000000, -0.0603764100000000 ] - [ 0.0043319600000000, -0.0038224800000000, -0.0158650100000000 ] - [ 0.0035778500000000, -0.0036472900000000, -0.0158225600000000 ] - [ 0.0041495300000000, -0.0038091200000000, -0.0159756300000000 ] - [ -0.0027404000000000, -0.0042417500000000, 0.0152726300000000 ] - [ -0.0019565400000000, -0.0040966100000000, 0.0170092000000000 ] - [ -0.0037559000000000, -0.0036406500000000, 0.0159970800000000 ] - [ -0.0034419900000000, -0.0039143500000000, 0.0152803100000000 ] - [ 0.0040151400000000, 0.0036888800000000, 0.0158373300000000 ] - [ 0.0040145800000000, 0.0037628700000000, 0.0160823300000000 ] - [ 0.0049648600000000, 0.0036315800000000, 0.0164696300000000 ] - [ 0.0049541500000000, 0.0033543600000000, 0.0157496700000000 ] - [ -0.0053423000000000, 0.0039617400000000, -0.0163558400000000 ] - [ -0.0036317600000000, 0.0036793300000000, -0.0159589300000000 ] - [ -0.0053332000000000, 0.0034520700000000, -0.0161135600000000 ] - [ -0.0036330000000000, 0.0036571200000000, -0.0159032500000000 ] - [ -0.0059976400000000, -0.0028875600000000, -0.0162130100000000 ] - [ -0.0035589800000000, -0.0036733100000000, -0.0160270800000000 ] - [ -0.0042844300000000, -0.0037915800000000, -0.0159977100000000 ] - [ -0.0036837200000000, -0.0036623300000000, -0.0159015300000000 ] - [ 0.0023090000000000, 0.0038285000000000, -0.0157412900000000 ] - [ 0.0042295200000000, 0.0037938900000000, -0.0159013300000000 ] - [ 0.0023160100000000, 0.0037858800000000, -0.0147866500000000 ] - [ 0.0042291800000000, 0.0037806900000000, -0.0159161000000000 ] - [ -0.0037640200000000, 0.0036519000000000, 0.0156445000000000 ] - [ -0.0034324800000000, 0.0037166100000000, 0.0158526800000000 ] - [ -0.0032452800000000, 0.0037638900000000, 0.0156801600000000 ] - [ -0.0031441200000000, 0.0043309800000000, 0.0154043200000000 ] - [ 0.0049768100000000, -0.0025131500000000, 0.0154160900000000 ] - [ 0.0049695900000000, -0.0032855400000000, 0.0162752800000000 ] - [ 0.0039979800000000, -0.0037451000000000, 0.0160376700000000 ] - [ 0.0039981200000000, -0.0036786800000000, 0.0159032600000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0031105400000000, 0.0075745900000000, 0.0101894800000000 ] - [ -0.0029455000000000, 0.0077642000000000, 0.0101527300000000 ] - [ -0.0024374100000000, 0.0090596300000000, 0.0113003000000000 ] - [ -0.0029060000000000, 0.0076476800000000, 0.0102163800000000 ] - [ 0.0030444000000000, -0.0065385300000000, 0.0103865200000000 ] - [ 0.0032030700000000, -0.0077312800000000, 0.0102871300000000 ] - [ 0.0033034700000000, -0.0077956300000000, 0.0103953400000000 ] - [ 0.0032240100000000, -0.0076691900000000, 0.0103078300000000 ] - [ -0.0077225200000000, -0.0043126700000000, -0.0122392400000000 ] - [ -0.0032729500000000, -0.0075865000000000, -0.0101669900000000 ] - [ -0.0031197100000000, -0.0079126500000000, -0.0101633400000000 ] - [ -0.0029493400000000, -0.0076457000000000, -0.0102768300000000 ] - [ 0.0031959700000000, 0.0080332800000000, -0.0103653000000000 ] - [ 0.0010956900000000, 0.0066952800000000, -0.0101107300000000 ] - [ 0.0031455200000000, 0.0076820500000000, -0.0101854000000000 ] - [ 0.0028806600000000, 0.0077185600000000, -0.0102400100000000 ] - [ 0.0029037400000000, -0.0077180700000000, -0.0102079500000000 ] - [ 0.0019002000000000, -0.0068053400000000, -0.0099404000000000 ] - [ 0.0032144700000000, -0.0077170200000000, -0.0102525700000000 ] - [ 0.0029368400000000, -0.0077138700000000, -0.0102260400000000 ] - [ -0.0032054800000000, 0.0070232700000000, -0.0108052300000000 ] - [ -0.0030852000000000, 0.0075499700000000, -0.0102253300000000 ] - [ -0.0034989200000000, 0.0077906300000000, -0.0103546400000000 ] - [ -0.0030763900000000, 0.0076764700000000, -0.0104332000000000 ] - [ 0.0030655800000000, 0.0077484500000000, 0.0101974400000000 ] - [ 0.0031868400000000, 0.0076391000000000, 0.0102713200000000 ] - [ -0.0208644700000000, 0.0285834000000000, -0.0112103000000000 ] - [ 0.0032408500000000, 0.0078021000000000, 0.0102204300000000 ] - [ 0.0009457200000000, 0.0119037700000000, 0.0004640400000000 ] - [ 0.0000465400000000, 0.0123695300000000, 0.0001838100000000 ] - [ -0.0002264700000000, 0.0121778100000000, -0.0001323900000000 ] - [ 0.0001303900000000, 0.0125129500000000, -0.0000410000000000 ] - [ 0.0000295300000000, 0.0124014800000000, 0.0003634500000000 ] - [ 0.0000033300000000, 0.0126219100000000, -0.0001261400000000 ] - [ -0.0021145200000000, 0.0124469300000000, -0.0028240900000000 ] - [ 0.0000234400000000, 0.0124427800000000, -0.0000539200000000 ] - [ -0.0375675600000000, 0.0113180300000000, -0.0204878100000000 ] - [ 0.0001058600000000, -0.0126225200000000, 0.0001301500000000 ] - [ 0.0000156800000000, -0.0123932300000000, 0.0000064800000000 ] - [ 0.0000407500000000, -0.0125291600000000, 0.0000579300000000 ] - [ 0.0000014700000000, -0.0121734200000000, -0.0002263900000000 ] - [ 0.0001049300000000, -0.0123421100000000, -0.0001180700000000 ] - [ -0.0001143800000000, -0.0123348200000000, 0.0000501600000000 ] - [ 0.0000794500000000, -0.0126148700000000, -0.0000387400000000 ] - [ 0.0011283600000000, -0.0075641900000000, 0.0110942300000000 ] - [ -0.0030339200000000, -0.0076459900000000, 0.0100948800000000 ] - [ -0.0031420400000000, -0.0077794000000000, 0.0101125300000000 ] - [ -0.0029689200000000, -0.0076135900000000, 0.0102653700000000 ] - [ -0.0001495400000000, -0.0098556500000000, -0.0002499500000000 ] - [ 0.0003107500000000, -0.0097152600000000, 0.0001548000000000 ] - [ -0.0001360700000000, -0.0101045600000000, 0.0002866800000000 ] - [ 0.0003930900000000, -0.0097876300000000, -0.0001264300000000 ] - [ -0.0001983800000000, 0.0094186000000000, -0.0002355500000000 ] - [ 0.0005496400000000, 0.0097453800000000, -0.0000711200000000 ] - [ -0.0001468000000000, 0.0098373200000000, 0.0000397500000000 ] - [ 0.0002229700000000, 0.0096450300000000, -0.0000085600000000 ] - [ -0.0004847300000000, 0.0097894300000000, 0.0004565900000000 ] - [ 0.0004935200000000, 0.0097510600000000, 0.0002308300000000 ] - [ -0.0002898200000000, 0.0097641500000000, 0.0001241200000000 ] - [ 0.0002136900000000, 0.0097931900000000, -0.0000517800000000 ] - [ -0.0001910500000000, -0.0097378200000000, 0.0002002900000000 ] - [ 0.0003278700000000, -0.0097213300000000, -0.0001708500000000 ] - [ -0.0007442000000000, -0.0095673200000000, -0.0009174800000000 ] - [ 0.0003890400000000, -0.0098400700000000, 0.0000596400000000 ] - [ 0.0725698800000000, -0.0509237900000000, 0.0285858900000000 ] - [ 0.0035346200000000, -0.0036452400000000, -0.0159987500000000 ] - [ 0.0042865000000000, -0.0038218700000000, -0.0160423900000000 ] - [ 0.0037137500000000, -0.0036591000000000, -0.0158875400000000 ] - [ -0.0051114700000000, -0.0032376100000000, 0.0165888800000000 ] - [ -0.0059303400000000, -0.0033237000000000, 0.0148323100000000 ] - [ -0.0041102400000000, -0.0038339400000000, 0.0158673900000000 ] - [ -0.0044297700000000, -0.0035520300000000, 0.0165915100000000 ] - [ 0.0038497600000000, 0.0037791600000000, 0.0160243600000000 ] - [ 0.0038491900000000, 0.0037053900000000, 0.0157821500000000 ] - [ 0.0029116300000000, 0.0038370200000000, 0.0154122300000000 ] - [ 0.0029009000000000, 0.0041246000000000, 0.0161088000000000 ] - [ -0.0025322700000000, 0.0035070100000000, -0.0155149000000000 ] - [ -0.0042314400000000, 0.0037888500000000, -0.0159048800000000 ] - [ -0.0025231200000000, 0.0040204900000000, -0.0157516100000000 ] - [ -0.0042326700000000, 0.0038101700000000, -0.0159592600000000 ] - [ -0.0018759300000000, -0.0045722300000000, -0.0156420900000000 ] - [ -0.0043032100000000, -0.0037965900000000, -0.0158364900000000 ] - [ -0.0035802300000000, -0.0036767400000000, -0.0158666300000000 ] - [ -0.0041816700000000, -0.0038049600000000, -0.0159626000000000 ] - [ 0.0055507200000000, 0.0036395300000000, -0.0161308300000000 ] - [ 0.0036350000000000, 0.0036746100000000, -0.0159604800000000 ] - [ 0.0055576300000000, 0.0036808900000000, -0.0170847600000000 ] - [ 0.0036345700000000, 0.0036855200000000, -0.0159484800000000 ] - [ -0.0041007700000000, 0.0038167400000000, 0.0162176000000000 ] - [ -0.0044297300000000, 0.0037541200000000, 0.0160109000000000 ] - [ -0.0046101300000000, 0.0037033400000000, 0.0161734500000000 ] - [ -0.0047283300000000, 0.0031226200000000, 0.0164590500000000 ] - [ 0.0028991100000000, -0.0049377200000000, 0.0164437000000000 ] - [ 0.0028920000000000, -0.0041905200000000, 0.0155915100000000 ] - [ 0.0038657000000000, -0.0037227800000000, 0.0158249700000000 ] - [ 0.0038658500000000, -0.0037898800000000, 0.0159601300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0031926400000000, 0.0078025700000000, 0.0102141600000000 ] - [ -0.0031460700000000, 0.0077006200000000, 0.0102795300000000 ] - [ -0.0033478200000000, 0.0084747100000000, 0.0092598700000000 ] - [ -0.0032409300000000, 0.0076393300000000, 0.0102295100000000 ] - [ 0.0023726000000000, -0.0070392900000000, 0.0110634700000000 ] - [ 0.0030277100000000, -0.0075947200000000, 0.0104681000000000 ] - [ 0.0032963700000000, -0.0075780700000000, 0.0100716200000000 ] - [ 0.0030134700000000, -0.0077006100000000, 0.0102551400000000 ] - [ -0.0043046100000000, -0.0070898800000000, -0.0098011800000000 ] - [ -0.0027646300000000, -0.0078397300000000, -0.0102225200000000 ] - [ -0.0030302100000000, -0.0077003400000000, -0.0102056000000000 ] - [ -0.0029760400000000, -0.0076692200000000, -0.0102354500000000 ] - [ 0.0032642100000000, 0.0073887100000000, -0.0103085200000000 ] - [ 0.0028888200000000, 0.0077104000000000, -0.0101058500000000 ] - [ 0.0031868500000000, 0.0076567700000000, -0.0102987400000000 ] - [ 0.0031090800000000, 0.0077175500000000, -0.0101663400000000 ] - [ 0.0033591400000000, -0.0077249200000000, -0.0102829700000000 ] - [ 0.0011840300000000, -0.0059492600000000, -0.0100258600000000 ] - [ 0.0031600000000000, -0.0077115200000000, -0.0102311500000000 ] - [ 0.0031593300000000, -0.0077724400000000, -0.0102336300000000 ] - [ -0.0030590800000000, 0.0072178100000000, -0.0102952200000000 ] - [ -0.0030778900000000, 0.0080975300000000, -0.0101899100000000 ] - [ -0.0018031400000000, 0.0089231800000000, -0.0089476100000000 ] - [ -0.0029866900000000, 0.0077074000000000, -0.0101835200000000 ] - [ 0.0029574500000000, 0.0075914300000000, 0.0102160400000000 ] - [ 0.0030776200000000, 0.0076262600000000, 0.0102974500000000 ] - [ -0.0219944200000000, 0.0404864800000000, -0.0163480800000000 ] - [ 0.0029397300000000, 0.0077553800000000, 0.0101862600000000 ] - [ 0.0002197900000000, 0.0123112400000000, 0.0000277200000000 ] - [ 0.0000123500000000, 0.0126575000000000, 0.0000404500000000 ] - [ -0.0000660300000000, 0.0125188500000000, 0.0010032800000000 ] - [ -0.0000034500000000, 0.0125391300000000, 0.0001211000000000 ] - [ 0.0001419200000000, 0.0123638700000000, 0.0001406700000000 ] - [ -0.0001235900000000, 0.0126595800000000, -0.0001570100000000 ] - [ 0.0010493100000000, 0.0086791400000000, 0.0003104300000000 ] - [ -0.0000177000000000, 0.0125688100000000, -0.0000126800000000 ] - [ -0.0228528200000000, 0.0117174300000000, -0.0153025200000000 ] - [ -0.0000214400000000, -0.0124118500000000, -0.0000032400000000 ] - [ -0.0000884400000000, -0.0125884600000000, -0.0000276600000000 ] - [ 0.0000411400000000, -0.0124916900000000, 0.0000023100000000 ] - [ -0.0004900400000000, -0.0119009800000000, -0.0000145000000000 ] - [ -0.0000419900000000, -0.0127339200000000, -0.0000438700000000 ] - [ -0.0000242600000000, -0.0124901600000000, 0.0000376000000000 ] - [ -0.0000222500000000, -0.0125236600000000, -0.0000316200000000 ] - [ -0.0042762400000000, -0.0061947500000000, 0.0091114700000000 ] - [ -0.0031239600000000, -0.0076704400000000, 0.0102537200000000 ] - [ -0.0031726900000000, -0.0076091500000000, 0.0102432700000000 ] - [ -0.0030775300000000, -0.0076498200000000, 0.0103006400000000 ] - [ 0.0001163200000000, -0.0099952300000000, 0.0000931100000000 ] - [ -0.0000167900000000, -0.0097582800000000, -0.0000532900000000 ] - [ -0.0003522900000000, -0.0097068200000000, -0.0002066700000000 ] - [ -0.0000122900000000, -0.0098283600000000, -0.0000299700000000 ] - [ 0.0004513900000000, 0.0100203700000000, 0.0003484400000000 ] - [ 0.0005795600000000, 0.0093942000000000, -0.0000327500000000 ] - [ -0.0001089800000000, 0.0097759200000000, -0.0000222400000000 ] - [ 0.0000068400000000, 0.0097900300000000, 0.0000199800000000 ] - [ 0.0000587300000000, 0.0095536700000000, -0.0003299600000000 ] - [ 0.0001567300000000, 0.0096566900000000, -0.0002984900000000 ] - [ -0.0000222700000000, 0.0097024700000000, 0.0000451000000000 ] - [ 0.0001073200000000, 0.0096566700000000, 0.0001052700000000 ] - [ -0.0000572200000000, -0.0096528600000000, 0.0000670300000000 ] - [ 0.0002123400000000, -0.0097098200000000, 0.0000014500000000 ] - [ 0.0003157900000000, -0.0096664200000000, 0.0000017700000000 ] - [ 0.0000571000000000, -0.0096624400000000, -0.0000676700000000 ] - [ 0.0510114000000000, -0.0625961100000000, 0.0236001100000000 ] - [ 0.0038430600000000, -0.0038285800000000, -0.0157625300000000 ] - [ 0.0040195000000000, -0.0037488200000000, -0.0159795300000000 ] - [ 0.0038565200000000, -0.0036552800000000, -0.0159556400000000 ] - [ -0.0034254100000000, -0.0045695400000000, 0.0156478200000000 ] - [ -0.0035499700000000, -0.0070359600000000, 0.0162612600000000 ] - [ -0.0040293600000000, -0.0044145600000000, 0.0160167900000000 ] - [ -0.0037496400000000, -0.0038091500000000, 0.0156999000000000 ] - [ 0.0039031900000000, 0.0037387400000000, 0.0158826500000000 ] - [ 0.0039764700000000, 0.0037388900000000, 0.0158678500000000 ] - [ 0.0043172100000000, 0.0033203400000000, 0.0167429900000000 ] - [ 0.0040362800000000, 0.0033220800000000, 0.0162608000000000 ] - [ -0.0042191500000000, 0.0033124600000000, -0.0168680000000000 ] - [ -0.0040080400000000, 0.0037001200000000, -0.0159889900000000 ] - [ -0.0036998900000000, 0.0033099000000000, -0.0154379900000000 ] - [ -0.0039868000000000, 0.0036997200000000, -0.0159251200000000 ] - [ -0.0047681300000000, -0.0014026300000000, -0.0164131000000000 ] - [ -0.0039931900000000, -0.0035138800000000, -0.0159521000000000 ] - [ -0.0038738000000000, -0.0037001100000000, -0.0159430200000000 ] - [ -0.0040035800000000, -0.0037060800000000, -0.0159635600000000 ] - [ 0.0038817100000000, 0.0039940800000000, -0.0150979800000000 ] - [ 0.0038835800000000, 0.0037467900000000, -0.0160352500000000 ] - [ 0.0038414900000000, 0.0039994900000000, -0.0157036700000000 ] - [ 0.0038716300000000, 0.0037463100000000, -0.0158616200000000 ] - [ -0.0040142600000000, 0.0038032900000000, 0.0159057700000000 ] - [ -0.0039479200000000, 0.0035786300000000, 0.0158157200000000 ] - [ -0.0038990800000000, 0.0041123600000000, 0.0158802600000000 ] - [ -0.0033324400000000, 0.0041965400000000, 0.0149663500000000 ] - [ 0.0043866700000000, -0.0027391100000000, 0.0158474700000000 ] - [ 0.0051375900000000, -0.0027511100000000, 0.0164904900000000 ] - [ 0.0039872600000000, -0.0036477600000000, 0.0159883200000000 ] - [ 0.0039205000000000, -0.0036476100000000, 0.0159139200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029834100000000, 0.0076029400000000, 0.0102457700000000 ] - [ -0.0030299700000000, 0.0077036700000000, 0.0101805000000000 ] - [ -0.0028423900000000, 0.0069553200000000, 0.0111871200000000 ] - [ -0.0029357400000000, 0.0077670200000000, 0.0102277700000000 ] - [ 0.0038119500000000, -0.0083687300000000, 0.0093747500000000 ] - [ 0.0031506900000000, -0.0078099300000000, 0.0099891200000000 ] - [ 0.0028845600000000, -0.0078276500000000, 0.0103886500000000 ] - [ 0.0031620300000000, -0.0077052600000000, 0.0102034100000000 ] - [ -0.0018799400000000, -0.0083269400000000, -0.0106213300000000 ] - [ -0.0034146600000000, -0.0075620600000000, -0.0102358900000000 ] - [ -0.0031454500000000, -0.0077067000000000, -0.0102509500000000 ] - [ -0.0032005700000000, -0.0077363800000000, -0.0102230600000000 ] - [ 0.0029127500000000, 0.0080136700000000, -0.0101489900000000 ] - [ 0.0033136800000000, 0.0077082600000000, -0.0103502300000000 ] - [ 0.0029913000000000, 0.0077477400000000, -0.0101605200000000 ] - [ 0.0030664900000000, 0.0076873000000000, -0.0102924500000000 ] - [ 0.0028190100000000, -0.0076816500000000, -0.0101773000000000 ] - [ 0.0049325800000000, -0.0094172400000000, -0.0104536800000000 ] - [ 0.0030163800000000, -0.0076938900000000, -0.0102274100000000 ] - [ 0.0030162700000000, -0.0076328000000000, -0.0102244300000000 ] - [ -0.0031167300000000, 0.0081899900000000, -0.0101660100000000 ] - [ -0.0031033600000000, 0.0072997200000000, -0.0102716600000000 ] - [ -0.0043686800000000, 0.0064913400000000, -0.0115046700000000 ] - [ -0.0031892000000000, 0.0076972600000000, -0.0102749500000000 ] - [ 0.0032190000000000, 0.0078124900000000, 0.0102436100000000 ] - [ 0.0030986100000000, 0.0077787000000000, 0.0101609500000000 ] - [ 0.0288245100000000, -0.0253795200000000, 0.0374858400000000 ] - [ 0.0032383800000000, 0.0076484800000000, 0.0102728500000000 ] - [ -0.0002318200000000, 0.0127444600000000, -0.0000405000000000 ] - [ -0.0000111700000000, 0.0123905900000000, -0.0000414500000000 ] - [ 0.0000729300000000, 0.0125313000000000, -0.0009748200000000 ] - [ 0.0000036700000000, 0.0125063600000000, -0.0001155900000000 ] - [ -0.0001408600000000, 0.0126807600000000, -0.0001439000000000 ] - [ 0.0001245500000000, 0.0123865400000000, 0.0001580000000000 ] - [ -0.0010637400000000, 0.0163476200000000, -0.0003320500000000 ] - [ 0.0000188100000000, 0.0124787300000000, 0.0000131300000000 ] - [ 0.0222405900000000, -0.0365110400000000, 0.0149302400000000 ] - [ 0.0000203000000000, -0.0126341700000000, 0.0000045400000000 ] - [ 0.0000870700000000, -0.0124597400000000, 0.0000272300000000 ] - [ -0.0000397900000000, -0.0125558800000000, -0.0000026200000000 ] - [ 0.0005062500000000, -0.0131521200000000, 0.0000137800000000 ] - [ 0.0000434500000000, -0.0123111400000000, 0.0000438500000000 ] - [ 0.0000229600000000, -0.0125551700000000, -0.0000392000000000 ] - [ 0.0000221100000000, -0.0125228000000000, 0.0000318900000000 ] - [ -0.0019627400000000, -0.0092037300000000, 0.0113197100000000 ] - [ -0.0030526700000000, -0.0077355300000000, 0.0102055000000000 ] - [ -0.0030040600000000, -0.0077949900000000, 0.0102146500000000 ] - [ -0.0030978500000000, -0.0077541300000000, 0.0101599600000000 ] - [ -0.0001169000000000, -0.0094967900000000, -0.0000908300000000 ] - [ 0.0000174100000000, -0.0097346100000000, 0.0000560900000000 ] - [ 0.0003523500000000, -0.0097913200000000, 0.0002036900000000 ] - [ 0.0000128700000000, -0.0096627600000000, 0.0000296900000000 ] - [ -0.0004192800000000, 0.0094848400000000, -0.0003490900000000 ] - [ -0.0005820400000000, 0.0101013100000000, 0.0000323200000000 ] - [ 0.0001081000000000, 0.0097168600000000, 0.0000244000000000 ] - [ -0.0000064800000000, 0.0097019600000000, -0.0000197100000000 ] - [ -0.0000830900000000, 0.0099184000000000, 0.0003178400000000 ] - [ -0.0001541900000000, 0.0098342100000000, 0.0002924400000000 ] - [ 0.0000208800000000, 0.0097888000000000, -0.0000440200000000 ] - [ -0.0001058600000000, 0.0098332500000000, -0.0001031100000000 ] - [ 0.0000582200000000, -0.0098393200000000, -0.0000650600000000 ] - [ -0.0002142100000000, -0.0097830400000000, 0.0000009300000000 ] - [ -0.0003200900000000, -0.0098245700000000, -0.0000033000000000 ] - [ -0.0000543200000000, -0.0098291000000000, 0.0000669500000000 ] - [ -0.0431165800000000, 0.0551562800000000, -0.0556925000000000 ] - [ 0.0040209400000000, -0.0036417800000000, -0.0161007700000000 ] - [ 0.0038452700000000, -0.0037215400000000, -0.0158859000000000 ] - [ 0.0040069800000000, -0.0038139400000000, -0.0159077600000000 ] - [ -0.0044301100000000, -0.0029078200000000, 0.0162153200000000 ] - [ -0.0043232800000000, -0.0004098800000000, 0.0155965800000000 ] - [ -0.0038364100000000, -0.0030614000000000, 0.0158466900000000 ] - [ -0.0041122800000000, -0.0036616100000000, 0.0161616100000000 ] - [ 0.0039614900000000, 0.0037300800000000, 0.0159788700000000 ] - [ 0.0038870900000000, 0.0037300800000000, 0.0159940300000000 ] - [ 0.0035475400000000, 0.0041457400000000, 0.0151323200000000 ] - [ 0.0038316100000000, 0.0041473300000000, 0.0156002600000000 ] - [ -0.0036513400000000, 0.0041562600000000, -0.0149984300000000 ] - [ -0.0038554400000000, 0.0037689800000000, -0.0158747200000000 ] - [ -0.0041551600000000, 0.0041538400000000, -0.0164209500000000 ] - [ -0.0038779700000000, 0.0037683600000000, -0.0159370100000000 ] - [ -0.0030835700000000, -0.0060696200000000, -0.0154463400000000 ] - [ -0.0038702600000000, -0.0039578700000000, -0.0159102400000000 ] - [ -0.0039892300000000, -0.0037692100000000, -0.0159212400000000 ] - [ -0.0038612200000000, -0.0037633600000000, -0.0159009500000000 ] - [ 0.0039874600000000, 0.0034711600000000, -0.0167769500000000 ] - [ 0.0039794700000000, 0.0037221200000000, -0.0158274600000000 ] - [ 0.0040311300000000, 0.0034764500000000, -0.0161682700000000 ] - [ 0.0039915100000000, 0.0037217000000000, -0.0160007400000000 ] - [ -0.0038501100000000, 0.0036666400000000, 0.0159564400000000 ] - [ -0.0039107300000000, 0.0038907700000000, 0.0160447300000000 ] - [ -0.0039605100000000, 0.0033589800000000, 0.0159754100000000 ] - [ -0.0045414600000000, 0.0032637300000000, 0.0168998600000000 ] - [ 0.0034821800000000, -0.0047231300000000, 0.0160157300000000 ] - [ 0.0027134500000000, -0.0047351800000000, 0.0153704500000000 ] - [ 0.0038766300000000, -0.0038208100000000, 0.0158742600000000 ] - [ 0.0039434400000000, -0.0038204800000000, 0.0159492900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0031452800000000, 0.0077512000000000, 0.0100806400000000 ] - [ -0.0030298500000000, 0.0076942500000000, 0.0101362000000000 ] - [ -0.0037581600000000, 0.0078222800000000, 0.0083073800000000 ] - [ -0.0030742900000000, 0.0076724600000000, 0.0103295700000000 ] - [ 0.0024088500000000, -0.0060410400000000, 0.0102431800000000 ] - [ 0.0030969200000000, -0.0076383600000000, 0.0103273500000000 ] - [ 0.0032801100000000, -0.0075494900000000, 0.0100525600000000 ] - [ 0.0033392600000000, -0.0077589500000000, 0.0103661100000000 ] - [ -0.0037089200000000, -0.0055804500000000, -0.0138327200000000 ] - [ -0.0030407200000000, -0.0075707600000000, -0.0102138700000000 ] - [ -0.0030912400000000, -0.0077940800000000, -0.0103877900000000 ] - [ -0.0030223900000000, -0.0076745200000000, -0.0103745500000000 ] - [ 0.0030505500000000, 0.0077551000000000, -0.0104596900000000 ] - [ 0.0022838700000000, 0.0068548600000000, -0.0098089900000000 ] - [ 0.0029244900000000, 0.0076792700000000, -0.0102999100000000 ] - [ 0.0030953700000000, 0.0079561600000000, -0.0101736000000000 ] - [ 0.0030379000000000, -0.0076833600000000, -0.0099146100000000 ] - [ 0.0001524800000000, -0.0056126500000000, -0.0115408200000000 ] - [ 0.0030736500000000, -0.0076856300000000, -0.0102901200000000 ] - [ 0.0030784200000000, -0.0076592300000000, -0.0104093300000000 ] - [ -0.0027130900000000, 0.0061753600000000, -0.0108473100000000 ] - [ -0.0030934800000000, 0.0077291600000000, -0.0102928900000000 ] - [ -0.0025236700000000, 0.0081430400000000, -0.0092988500000000 ] - [ -0.0033159600000000, 0.0076773000000000, -0.0103398400000000 ] - [ 0.0030743400000000, 0.0076528900000000, 0.0100164300000000 ] - [ 0.0030564800000000, 0.0077291000000000, 0.0101735500000000 ] - [ 0.0272441200000000, -0.0161508200000000, 0.0393436600000000 ] - [ 0.0030330200000000, 0.0076407300000000, 0.0102769900000000 ] - [ 0.0002548000000000, 0.0124706000000000, -0.0000761700000000 ] - [ -0.0001362100000000, 0.0125313500000000, 0.0000709900000000 ] - [ 0.0002212800000000, 0.0122320700000000, 0.0008890900000000 ] - [ 0.0000277800000000, 0.0125072400000000, -0.0004465000000000 ] - [ 0.0001356000000000, 0.0125068600000000, 0.0005491700000000 ] - [ 0.0000373800000000, 0.0125250900000000, 0.0000747800000000 ] - [ 0.0023230300000000, 0.0105834300000000, 0.0037406100000000 ] - [ -0.0000074400000000, 0.0125142800000000, -0.0000635700000000 ] - [ 0.0208194600000000, -0.0289874200000000, 0.0202513300000000 ] - [ 0.0002185700000000, -0.0126531500000000, -0.0000086600000000 ] - [ -0.0000202600000000, -0.0125863000000000, 0.0002033400000000 ] - [ -0.0001813000000000, -0.0124769500000000, 0.0000160700000000 ] - [ -0.0005256900000000, -0.0127820500000000, -0.0019135500000000 ] - [ -0.0000072300000000, -0.0126540200000000, 0.0000081900000000 ] - [ 0.0001582900000000, -0.0124894100000000, 0.0001243300000000 ] - [ 0.0000265400000000, -0.0125547700000000, 0.0000449100000000 ] - [ -0.0007389800000000, -0.0084436600000000, 0.0117234500000000 ] - [ -0.0030266400000000, -0.0076076200000000, 0.0102387000000000 ] - [ -0.0031484300000000, -0.0077384000000000, 0.0101731200000000 ] - [ -0.0029801100000000, -0.0077072100000000, 0.0101080300000000 ] - [ 0.0003458600000000, -0.0098311600000000, -0.0004050000000000 ] - [ -0.0001339900000000, -0.0097440600000000, -0.0001284800000000 ] - [ -0.0001005700000000, -0.0097396000000000, 0.0001559600000000 ] - [ 0.0000684500000000, -0.0096809700000000, 0.0001043600000000 ] - [ -0.0006697500000000, 0.0094440500000000, 0.0006032600000000 ] - [ -0.0001530000000000, 0.0097330900000000, 0.0001796600000000 ] - [ -0.0001039100000000, 0.0097040300000000, -0.0004004500000000 ] - [ 0.0000778300000000, 0.0096632500000000, -0.0001443000000000 ] - [ 0.0005414700000000, 0.0107890500000000, 0.0009490700000000 ] - [ -0.0005151700000000, 0.0098896000000000, 0.0006954200000000 ] - [ 0.0000118700000000, 0.0097947400000000, -0.0003122600000000 ] - [ 0.0001239000000000, 0.0098377300000000, -0.0002092000000000 ] - [ -0.0002276500000000, -0.0097350300000000, -0.0003496800000000 ] - [ 0.0004192800000000, -0.0096108900000000, -0.0001521000000000 ] - [ -0.0009371400000000, -0.0097223300000000, 0.0008856800000000 ] - [ -0.0002448000000000, -0.0098056700000000, -0.0000943000000000 ] - [ -0.0406569900000000, 0.0360791300000000, -0.0695694800000000 ] - [ 0.0039992000000000, -0.0035663200000000, -0.0160382800000000 ] - [ 0.0040421000000000, -0.0037827900000000, -0.0156202400000000 ] - [ 0.0038872200000000, -0.0037591800000000, -0.0157825900000000 ] - [ -0.0045882200000000, -0.0034513600000000, 0.0155302200000000 ] - [ -0.0028472800000000, -0.0040556100000000, 0.0164151900000000 ] - [ -0.0038680300000000, -0.0038263400000000, 0.0160152000000000 ] - [ -0.0045913300000000, -0.0035037100000000, 0.0167821700000000 ] - [ 0.0037824700000000, 0.0036729000000000, 0.0161206000000000 ] - [ 0.0040244300000000, 0.0036879200000000, 0.0161221800000000 ] - [ 0.0041099700000000, 0.0040659100000000, 0.0150805900000000 ] - [ 0.0033987700000000, 0.0045465600000000, 0.0150751100000000 ] - [ -0.0037520900000000, 0.0032505800000000, -0.0147023900000000 ] - [ -0.0039590300000000, 0.0037300000000000, -0.0159130300000000 ] - [ -0.0034997400000000, 0.0046764800000000, -0.0146846700000000 ] - [ -0.0039056000000000, 0.0037925900000000, -0.0159129500000000 ] - [ -0.0036459900000000, -0.0042195400000000, -0.0166782100000000 ] - [ -0.0038359600000000, -0.0037570200000000, -0.0160893200000000 ] - [ -0.0038655400000000, -0.0037466000000000, -0.0156159800000000 ] - [ -0.0039629500000000, -0.0037667700000000, -0.0157855600000000 ] - [ 0.0050708000000000, 0.0035039100000000, -0.0152068500000000 ] - [ 0.0039479500000000, 0.0036656300000000, -0.0159896800000000 ] - [ 0.0041360900000000, 0.0028945200000000, -0.0152076900000000 ] - [ 0.0039608100000000, 0.0038385700000000, -0.0159916900000000 ] - [ -0.0042173600000000, 0.0037098600000000, 0.0163229200000000 ] - [ -0.0040091400000000, 0.0036221000000000, 0.0162219600000000 ] - [ -0.0041779400000000, 0.0036875800000000, 0.0172639200000000 ] - [ -0.0044633100000000, 0.0027609500000000, 0.0148724900000000 ] - [ 0.0035889300000000, -0.0042971000000000, 0.0162648800000000 ] - [ 0.0044473700000000, -0.0036520000000000, 0.0162665300000000 ] - [ 0.0039599900000000, -0.0037174800000000, 0.0160898700000000 ] - [ 0.0038245000000000, -0.0037929700000000, 0.0160907700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0030226300000000, 0.0076521700000000, 0.0103762500000000 ] - [ -0.0031408900000000, 0.0077093300000000, 0.0103212400000000 ] - [ -0.0024254600000000, 0.0075770600000000, 0.0121147200000000 ] - [ -0.0030944300000000, 0.0077314900000000, 0.0101264200000000 ] - [ 0.0037684300000000, -0.0093919800000000, 0.0102188500000000 ] - [ 0.0030734200000000, -0.0077632700000000, 0.0101278700000000 ] - [ 0.0028964700000000, -0.0078520200000000, 0.0104061700000000 ] - [ 0.0028327600000000, -0.0076442900000000, 0.0100920700000000 ] - [ -0.0024914600000000, -0.0098111600000000, -0.0066085100000000 ] - [ -0.0031282200000000, -0.0078289600000000, -0.0102426400000000 ] - [ -0.0030783200000000, -0.0076078000000000, -0.0100646400000000 ] - [ -0.0031486000000000, -0.0077289800000000, -0.0100828900000000 ] - [ 0.0031176800000000, 0.0076498400000000, -0.0099942600000000 ] - [ 0.0039014100000000, 0.0085575300000000, -0.0106497400000000 ] - [ 0.0032474400000000, 0.0077237300000000, -0.0101573900000000 ] - [ 0.0030722200000000, 0.0074502800000000, -0.0102817000000000 ] - [ 0.0031309800000000, -0.0077207800000000, -0.0105448800000000 ] - [ 0.0060004700000000, -0.0097673300000000, -0.0089194800000000 ] - [ 0.0030974900000000, -0.0077176500000000, -0.0101663400000000 ] - [ 0.0030899800000000, -0.0077431400000000, -0.0100480300000000 ] - [ -0.0034596100000000, 0.0092494100000000, -0.0095990000000000 ] - [ -0.0030770800000000, 0.0076696400000000, -0.0101655400000000 ] - [ -0.0036276300000000, 0.0072774400000000, -0.0111391500000000 ] - [ -0.0028557700000000, 0.0077255300000000, -0.0101191800000000 ] - [ 0.0030944300000000, 0.0077494800000000, 0.0104427800000000 ] - [ 0.0031124400000000, 0.0076759300000000, 0.0102809600000000 ] - [ -0.0203794600000000, 0.0308868500000000, -0.0184490700000000 ] - [ 0.0031357800000000, 0.0077612900000000, 0.0101808700000000 ] - [ -0.0002620100000000, 0.0125895900000000, 0.0000720000000000 ] - [ 0.0001391700000000, 0.0125227400000000, -0.0000721700000000 ] - [ -0.0002171500000000, 0.0128165500000000, -0.0008717800000000 ] - [ -0.0000265400000000, 0.0125446200000000, 0.0004517900000000 ] - [ -0.0001398500000000, 0.0125490500000000, -0.0005571300000000 ] - [ -0.0000364000000000, 0.0125280000000000, -0.0000732700000000 ] - [ -0.0022851800000000, 0.0144032400000000, -0.0037150500000000 ] - [ 0.0000065800000000, 0.0125398700000000, 0.0000619300000000 ] - [ -0.0212146600000000, 0.0042199800000000, -0.0202415300000000 ] - [ -0.0002206000000000, -0.0124007200000000, 0.0000081300000000 ] - [ 0.0000219800000000, -0.0124668600000000, -0.0002034600000000 ] - [ 0.0001822300000000, -0.0125769900000000, -0.0000163600000000 ] - [ 0.0005295300000000, -0.0122632800000000, 0.0019384800000000 ] - [ 0.0000074300000000, -0.0124025200000000, -0.0000097900000000 ] - [ -0.0001604900000000, -0.0125633900000000, -0.0001258800000000 ] - [ -0.0000263600000000, -0.0124993700000000, -0.0000440600000000 ] - [ -0.0054740500000000, -0.0069342900000000, 0.0087181300000000 ] - [ -0.0031427900000000, -0.0077966200000000, 0.0102183500000000 ] - [ -0.0030246200000000, -0.0076637600000000, 0.0102841400000000 ] - [ -0.0031891800000000, -0.0076936700000000, 0.0103502200000000 ] - [ -0.0003496300000000, -0.0096613400000000, 0.0004072300000000 ] - [ 0.0001334600000000, -0.0097515900000000, 0.0001268400000000 ] - [ 0.0000991200000000, -0.0097611400000000, -0.0001546300000000 ] - [ -0.0000662100000000, -0.0098143200000000, -0.0001048900000000 ] - [ 0.0006957000000000, 0.0100676500000000, -0.0006045400000000 ] - [ 0.0001457100000000, 0.0097650200000000, -0.0001765100000000 ] - [ 0.0001007300000000, 0.0097925100000000, 0.0004013300000000 ] - [ -0.0000756300000000, 0.0098310100000000, 0.0001429600000000 ] - [ -0.0005504200000000, 0.0086814400000000, -0.0009482000000000 ] - [ 0.0005165100000000, 0.0096057100000000, -0.0006993200000000 ] - [ -0.0000134100000000, 0.0097012400000000, 0.0003097900000000 ] - [ -0.0001209100000000, 0.0096552800000000, 0.0002114900000000 ] - [ 0.0002303600000000, -0.0097606400000000, 0.0003506600000000 ] - [ -0.0004246500000000, -0.0098865500000000, 0.0001534800000000 ] - [ 0.0008776400000000, -0.0097764400000000, -0.0008295400000000 ] - [ 0.0002468400000000, -0.0096888800000000, 0.0000939400000000 ] - [ 0.0483055600000000, -0.0432115500000000, 0.0371683000000000 ] - [ 0.0038653400000000, -0.0039041800000000, -0.0158252900000000 ] - [ 0.0038223600000000, -0.0036886000000000, -0.0162439500000000 ] - [ 0.0039755400000000, -0.0037109100000000, -0.0160799800000000 ] - [ -0.0032720900000000, -0.0040182600000000, 0.0163411500000000 ] - [ -0.0050242300000000, -0.0033902400000000, 0.0154463800000000 ] - [ -0.0039984600000000, -0.0036556500000000, 0.0158481100000000 ] - [ -0.0032802700000000, -0.0039645800000000, 0.0150901200000000 ] - [ 0.0040830800000000, 0.0037985200000000, 0.0157402000000000 ] - [ 0.0038379400000000, 0.0037834900000000, 0.0157418100000000 ] - [ 0.0037512700000000, 0.0034048500000000, 0.0167836600000000 ] - [ 0.0044569300000000, 0.0029350900000000, 0.0167781700000000 ] - [ -0.0041138800000000, 0.0042330700000000, -0.0171715400000000 ] - [ -0.0039029300000000, 0.0037415300000000, -0.0159492900000000 ] - [ -0.0043410900000000, 0.0028062500000000, -0.0171539100000000 ] - [ -0.0039595200000000, 0.0036780600000000, -0.0159491600000000 ] - [ -0.0042168600000000, -0.0032521500000000, -0.0151863400000000 ] - [ -0.0040266500000000, -0.0037145200000000, -0.0157729100000000 ] - [ -0.0039965400000000, -0.0037243600000000, -0.0162466200000000 ] - [ -0.0039019200000000, -0.0037035500000000, -0.0160776700000000 ] - [ 0.0027727500000000, 0.0039684000000000, -0.0166632900000000 ] - [ 0.0039157300000000, 0.0038043200000000, -0.0158703500000000 ] - [ 0.0037464800000000, 0.0045732900000000, -0.0166642500000000 ] - [ 0.0039017600000000, 0.0036303300000000, -0.0158722500000000 ] - [ -0.0036445200000000, 0.0037599000000000, 0.0155352300000000 ] - [ -0.0038511900000000, 0.0038505800000000, 0.0156403800000000 ] - [ -0.0036848300000000, 0.0037820300000000, 0.0145900800000000 ] - [ -0.0034085700000000, 0.0046940800000000, 0.0169784400000000 ] - [ 0.0042732600000000, -0.0031761600000000, 0.0155962200000000 ] - [ 0.0034200500000000, -0.0038196100000000, 0.0155979500000000 ] - [ 0.0039037800000000, -0.0037519800000000, 0.0157705900000000 ] - [ 0.0040376300000000, -0.0036782700000000, 0.0157715000000000 ]