# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/de995767-3aab-4a0e-97b0-04d8106ca58e/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 TaTlS3 / Pnma (62) / materials id 10795](https://mdr.nims.go.jp/datasets/460f5e09-26eb-46e3-a3f7-ec18b917af16) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.119306020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.471587420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.053982440000000 ] # c points: - symbol: S # 1 coordinates: [ 0.525510120000000, 0.250000000000000, 0.899716010000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.474489880000000, 0.750000000000000, 0.100283990000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.025510120000000, 0.250000000000000, 0.600283990000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.974489880000000, 0.750000000000000, 0.399716010000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.755832140000000, 0.250000000000000, 0.217370420000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.244167860000000, 0.750000000000000, 0.782629580000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.255832140000000, 0.250000000000000, 0.282629580000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.744167860000000, 0.750000000000000, 0.717370420000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.687091380000000, 0.250000000000000, 0.498483380000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.312908620000000, 0.750000000000000, 0.501516620000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.187091380000000, 0.250000000000000, 0.001516620000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.812908620000000, 0.750000000000000, 0.998483380000000 ] mass: 32.065000 - symbol: Ta # 13 coordinates: [ 0.660762430000000, 0.250000000000000, 0.069649400000000 ] mass: 180.947880 - symbol: Ta # 14 coordinates: [ 0.339237570000000, 0.750000000000000, 0.930350600000000 ] mass: 180.947880 - symbol: Ta # 15 coordinates: [ 0.160762430000000, 0.250000000000000, 0.430350600000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.839237570000000, 0.750000000000000, 0.569649400000000 ] mass: 180.947880 - symbol: Tl # 17 coordinates: [ 0.524005550000000, 0.750000000000000, 0.327876670000000 ] mass: 204.383300 - symbol: Tl # 18 coordinates: [ 0.475994450000000, 0.250000000000000, 0.672123330000000 ] mass: 204.383300 - symbol: Tl # 19 coordinates: [ 0.024005550000000, 0.750000000000000, 0.172123330000000 ] mass: 204.383300 - symbol: Tl # 20 coordinates: [ 0.975994450000000, 0.250000000000000, 0.827876670000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.109657467115025, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.288052662663468, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.071154208728327 ] # c*unit_cell: lattice: - [ 9.119306020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.471587420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.053982440000000 ] # c points: - symbol: S # 1 coordinates: [ 0.525510120000000, 0.250000000000000, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.474489880000000, 0.750000000000000, 0.100283990000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.025510120000000, 0.250000000000000, 0.600283990000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.974489880000000, 0.750000000000000, 0.399716010000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.755832140000000, 0.250000000000000, 0.217370420000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.244167860000000, 0.750000000000000, 0.782629580000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.255832140000000, 0.250000000000000, 0.282629580000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.744167860000000, 0.750000000000000, 0.717370420000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.687091380000000, 0.250000000000000, 0.498483380000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.312908620000000, 0.750000000000000, 0.501516620000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.187091380000000, 0.250000000000000, 0.001516620000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.812908620000000, 0.750000000000000, 0.998483380000000 ] mass: 32.065000 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.660762430000000, 0.250000000000000, 0.069649400000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.339237570000000, 0.750000000000000, 0.930350600000000 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.160762430000000, 0.250000000000000, 0.430350600000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.839237570000000, 0.750000000000000, 0.569649400000000 ] mass: 180.947880 reduced_to: 16 - symbol: Tl # 17 coordinates: [ 0.524005550000000, 0.750000000000000, 0.327876670000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.475994450000000, 0.250000000000000, 0.672123330000000 ] mass: 204.383300 reduced_to: 18 - symbol: Tl # 19 coordinates: [ 0.024005550000000, 0.750000000000000, 0.172123330000000 ] mass: 204.383300 reduced_to: 19 - symbol: Tl # 20 coordinates: [ 0.975994450000000, 0.250000000000000, 0.827876670000000 ] mass: 204.383300 reduced_to: 20supercell: lattice: - [ 18.238612040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.414762260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.053982440000000 ] # c points: - symbol: S # 1 coordinates: [ 0.262755060000000, 0.083333333333333, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.762755060000000, 0.083333333333333, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.262755060000000, 0.416666666666667, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.762755060000000, 0.416666666666667, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.262755060000000, 0.750000000000000, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.762755060000000, 0.750000000000000, 0.899716010000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.237244940000000, 0.250000000000000, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.737244940000000, 0.250000000000000, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.237244940000000, 0.583333333333333, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.737244940000000, 0.583333333333333, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.237244940000000, 0.916666666666667, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.737244940000000, 0.916666666666667, 0.100283990000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.012755060000000, 0.083333333333333, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.512755060000000, 0.083333333333333, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.012755060000000, 0.416666666666667, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.512755060000000, 0.416666666666667, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.012755060000000, 0.750000000000000, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.512755060000000, 0.750000000000000, 0.600283990000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.487244940000000, 0.250000000000000, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.987244940000000, 0.250000000000000, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.487244940000000, 0.583333333333333, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.987244940000000, 0.583333333333333, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.487244940000000, 0.916666666666667, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.987244940000000, 0.916666666666667, 0.399716010000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.377916070000000, 0.083333333333333, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.877916070000000, 0.083333333333333, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.377916070000000, 0.416666666666667, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.877916070000000, 0.416666666666667, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.377916070000000, 0.750000000000000, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.877916070000000, 0.750000000000000, 0.217370420000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.122083930000000, 0.250000000000000, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.622083930000000, 0.250000000000000, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.122083930000000, 0.583333333333333, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 34 coordinates: [ 0.622083930000000, 0.583333333333333, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 35 coordinates: [ 0.122083930000000, 0.916666666666667, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 36 coordinates: [ 0.622083930000000, 0.916666666666667, 0.782629580000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 37 coordinates: [ 0.127916070000000, 0.083333333333333, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.627916070000000, 0.083333333333333, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.127916070000000, 0.416666666666667, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.627916070000000, 0.416666666666667, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.127916070000000, 0.750000000000000, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.627916070000000, 0.750000000000000, 0.282629580000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.372083930000000, 0.250000000000000, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.872083930000000, 0.250000000000000, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.372083930000000, 0.583333333333333, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.872083930000000, 0.583333333333333, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 47 coordinates: [ 0.372083930000000, 0.916666666666667, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 48 coordinates: [ 0.872083930000000, 0.916666666666667, 0.717370420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 49 coordinates: [ 0.343545690000000, 0.083333333333333, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.843545690000000, 0.083333333333333, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.343545690000000, 0.416666666666667, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.843545690000000, 0.416666666666667, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.343545690000000, 0.750000000000000, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.843545690000000, 0.750000000000000, 0.498483380000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.156454310000000, 0.250000000000000, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.656454310000000, 0.250000000000000, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.156454310000000, 0.583333333333333, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.656454310000000, 0.583333333333333, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.156454310000000, 0.916666666666667, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.656454310000000, 0.916666666666667, 0.501516620000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.093545690000000, 0.083333333333333, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.593545690000000, 0.083333333333333, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.093545690000000, 0.416666666666667, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.593545690000000, 0.416666666666667, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.093545690000000, 0.750000000000000, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.593545690000000, 0.750000000000000, 0.001516620000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.406454310000000, 0.250000000000000, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.906454310000000, 0.250000000000000, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.406454310000000, 0.583333333333333, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.906454310000000, 0.583333333333333, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.406454310000000, 0.916666666666667, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.906454310000000, 0.916666666666667, 0.998483380000000 ] mass: 32.065000 reduced_to: 67 - symbol: Ta # 73 coordinates: [ 0.330381215000000, 0.083333333333333, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.830381215000000, 0.083333333333333, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.330381215000000, 0.416666666666667, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.830381215000000, 0.416666666666667, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.330381215000000, 0.750000000000000, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 78 coordinates: [ 0.830381215000000, 0.750000000000000, 0.069649400000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 79 coordinates: [ 0.169618785000000, 0.250000000000000, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 80 coordinates: [ 0.669618785000000, 0.250000000000000, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 81 coordinates: [ 0.169618785000000, 0.583333333333333, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 82 coordinates: [ 0.669618785000000, 0.583333333333333, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 83 coordinates: [ 0.169618785000000, 0.916666666666667, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 84 coordinates: [ 0.669618785000000, 0.916666666666667, 0.930350600000000 ] mass: 180.947880 reduced_to: 79 - symbol: Ta # 85 coordinates: [ 0.080381215000000, 0.083333333333333, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 86 coordinates: [ 0.580381215000000, 0.083333333333333, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 87 coordinates: [ 0.080381215000000, 0.416666666666667, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 88 coordinates: [ 0.580381215000000, 0.416666666666667, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 89 coordinates: [ 0.080381215000000, 0.750000000000000, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 90 coordinates: [ 0.580381215000000, 0.750000000000000, 0.430350600000000 ] mass: 180.947880 reduced_to: 85 - symbol: Ta # 91 coordinates: [ 0.419618785000000, 0.250000000000000, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Ta # 92 coordinates: [ 0.919618785000000, 0.250000000000000, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Ta # 93 coordinates: [ 0.419618785000000, 0.583333333333333, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Ta # 94 coordinates: [ 0.919618785000000, 0.583333333333333, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Ta # 95 coordinates: [ 0.419618785000000, 0.916666666666667, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Ta # 96 coordinates: [ 0.919618785000000, 0.916666666666667, 0.569649400000000 ] mass: 180.947880 reduced_to: 91 - symbol: Tl # 97 coordinates: [ 0.262002775000000, 0.250000000000000, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.762002775000000, 0.250000000000000, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.262002775000000, 0.583333333333333, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.762002775000000, 0.583333333333333, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.262002775000000, 0.916666666666667, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.762002775000000, 0.916666666666667, 0.327876670000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.237997225000000, 0.083333333333333, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 104 coordinates: [ 0.737997225000000, 0.083333333333333, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 105 coordinates: [ 0.237997225000000, 0.416666666666667, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 106 coordinates: [ 0.737997225000000, 0.416666666666667, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 107 coordinates: [ 0.237997225000000, 0.750000000000000, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 108 coordinates: [ 0.737997225000000, 0.750000000000000, 0.672123330000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 109 coordinates: [ 0.012002775000000, 0.250000000000000, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 110 coordinates: [ 0.512002775000000, 0.250000000000000, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.012002775000000, 0.583333333333333, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 112 coordinates: [ 0.512002775000000, 0.583333333333333, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 113 coordinates: [ 0.012002775000000, 0.916666666666667, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 114 coordinates: [ 0.512002775000000, 0.916666666666667, 0.172123330000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 115 coordinates: [ 0.487997225000000, 0.083333333333333, 0.827876670000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 116 coordinates: [ 0.987997225000000, 0.083333333333333, 0.827876670000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 117 coordinates: [ 0.487997225000000, 0.416666666666667, 0.827876670000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 118 coordinates: [ 0.987997225000000, 0.416666666666667, 0.827876670000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 119 coordinates: [ 0.487997225000000, 0.750000000000000, 0.827876670000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 120 coordinates: [ 0.987997225000000, 0.750000000000000, 0.827876670000000 ] mass: 204.383300 reduced_to: 115displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1047920700000000, 0.0000000000000000, 0.0076497100000000 ] - [ 0.0004494500000000, 0.0000000000000000, 0.0010581600000000 ] - [ -0.0016893900000000, 0.0002593400000000, 0.0005107500000000 ] - [ 0.0004876400000000, 0.0000251400000000, 0.0010728500000000 ] - [ -0.0016893900000000, -0.0002593400000000, 0.0005107500000000 ] - [ 0.0004876400000000, -0.0000251400000000, 0.0010728500000000 ] - [ -0.0021952900000000, 0.0001912100000000, -0.0020259200000000 ] - [ 0.0004170700000000, -0.0000382200000000, -0.0010469000000000 ] - [ -0.0004503900000000, 0.0000000000000000, -0.0008426700000000 ] - [ 0.0003758700000000, 0.0000000000000000, -0.0009372700000000 ] - [ -0.0021952900000000, -0.0001912100000000, -0.0020259200000000 ] - [ 0.0004170700000000, 0.0000382200000000, -0.0010469000000000 ] - [ 0.0001523100000000, 0.0000000000000000, -0.0008781200000000 ] - [ 0.0001525600000000, 0.0000000000000000, -0.0009884000000000 ] - [ 0.0002155100000000, 0.0000317200000000, -0.0008877400000000 ] - [ 0.0002148200000000, 0.0002411200000000, -0.0009940600000000 ] - [ 0.0002155100000000, -0.0000317200000000, -0.0008877400000000 ] - [ 0.0002148200000000, -0.0002411200000000, -0.0009940600000000 ] - [ 0.0003752100000000, -0.0000256300000000, 0.0009464300000000 ] - [ -0.0003617700000000, 0.0000087600000000, 0.0009203600000000 ] - [ -0.0000087800000000, 0.0000000000000000, 0.0009749500000000 ] - [ -0.0003402600000000, 0.0000000000000000, 0.0009710000000000 ] - [ 0.0003752100000000, 0.0000256300000000, 0.0009464300000000 ] - [ -0.0003617700000000, -0.0000087600000000, 0.0009203600000000 ] - [ 0.0031649100000000, 0.0000000000000000, 0.0091851400000000 ] - [ 0.0010243200000000, 0.0000000000000000, -0.0000353400000000 ] - [ 0.0001488400000000, 0.0000585100000000, 0.0004724000000000 ] - [ 0.0010664400000000, 0.0000146000000000, -0.0000358800000000 ] - [ 0.0001488400000000, -0.0000585100000000, 0.0004724000000000 ] - [ 0.0010664400000000, -0.0000146000000000, -0.0000358800000000 ] - [ 0.0037286500000000, -0.0021475900000000, 0.0039801000000000 ] - [ -0.0000709100000000, 0.0000342900000000, 0.0001947000000000 ] - [ -0.0007617200000000, 0.0000000000000000, 0.0001920300000000 ] - [ -0.0001062600000000, 0.0000000000000000, 0.0002083500000000 ] - [ 0.0037286500000000, 0.0021475900000000, 0.0039801000000000 ] - [ -0.0000709100000000, -0.0000342900000000, 0.0001947000000000 ] - [ 0.0000533200000000, 0.0000000000000000, 0.0000135900000000 ] - [ 0.0006222500000000, 0.0000000000000000, 0.0000991700000000 ] - [ 0.0000582500000000, -0.0000138100000000, -0.0000062500000000 ] - [ 0.0006842900000000, 0.0000931400000000, 0.0000819000000000 ] - [ 0.0000582500000000, 0.0000138100000000, -0.0000062500000000 ] - [ 0.0006842900000000, -0.0000931400000000, 0.0000819000000000 ] - [ 0.0002817800000000, 0.0007188600000000, -0.0011877700000000 ] - [ -0.0001450600000000, 0.0000075300000000, 0.0000976900000000 ] - [ -0.0004718100000000, 0.0000000000000000, 0.0000018800000000 ] - [ -0.0001069300000000, 0.0000000000000000, 0.0002391100000000 ] - [ 0.0002817800000000, -0.0007188600000000, -0.0011877700000000 ] - [ -0.0001450600000000, -0.0000075300000000, 0.0000976900000000 ] - [ 0.0003487200000000, 0.0000000000000000, -0.0003916000000000 ] - [ 0.0004175100000000, 0.0000000000000000, 0.0004120100000000 ] - [ 0.0000943500000000, 0.0000718500000000, 0.0001958500000000 ] - [ 0.0004314800000000, 0.0000082400000000, 0.0004076800000000 ] - [ 0.0000943500000000, -0.0000718500000000, 0.0001958500000000 ] - [ 0.0004314800000000, -0.0000082400000000, 0.0004076800000000 ] - [ -0.0005905300000000, 0.0000282500000000, -0.0004896300000000 ] - [ 0.0000790500000000, 0.0000587800000000, -0.0001282100000000 ] - [ -0.0004559100000000, 0.0000000000000000, -0.0004310300000000 ] - [ 0.0000373600000000, 0.0000000000000000, -0.0001287000000000 ] - [ -0.0005905300000000, -0.0000282500000000, -0.0004896300000000 ] - [ 0.0000790500000000, -0.0000587800000000, -0.0001282100000000 ] - [ 0.0142243600000000, 0.0000000000000000, -0.0075152300000000 ] - [ 0.0004747400000000, 0.0000000000000000, -0.0005033800000000 ] - [ 0.0043320900000000, -0.0067726000000000, -0.0045697600000000 ] - [ 0.0005683100000000, 0.0000034100000000, -0.0005058100000000 ] - [ 0.0043320900000000, 0.0067726000000000, -0.0045697600000000 ] - [ 0.0005683100000000, -0.0000034100000000, -0.0005058100000000 ] - [ 0.0036662100000000, 0.0058491000000000, 0.0030203700000000 ] - [ 0.0002553900000000, -0.0000715000000000, -0.0000093600000000 ] - [ -0.0004687800000000, 0.0000000000000000, -0.0001502500000000 ] - [ 0.0001037800000000, 0.0000000000000000, 0.0000764800000000 ] - [ 0.0036662100000000, -0.0058491000000000, 0.0030203700000000 ] - [ 0.0002553900000000, 0.0000715000000000, -0.0000093600000000 ] - [ 0.0003465200000000, 0.0000000000000000, -0.0046593600000000 ] - [ -0.0010029500000000, 0.0000000000000000, -0.0002688500000000 ] - [ 0.0020653400000000, -0.0016136300000000, -0.0007227100000000 ] - [ -0.0007949900000000, 0.0000530100000000, -0.0003609500000000 ] - [ 0.0020653400000000, 0.0016136300000000, -0.0007227100000000 ] - [ -0.0007949900000000, -0.0000530100000000, -0.0003609500000000 ] - [ 0.0322939200000000, -0.0197889100000000, -0.0007624200000000 ] - [ -0.0006837300000000, 0.0000355300000000, 0.0001670200000000 ] - [ 0.0038365700000000, 0.0000000000000000, -0.0016460700000000 ] - [ -0.0006678900000000, 0.0000000000000000, 0.0001315000000000 ] - [ 0.0322939200000000, 0.0197889100000000, -0.0007624200000000 ] - [ -0.0006837300000000, -0.0000355300000000, 0.0001670200000000 ] - [ 0.0003371900000000, 0.0000000000000000, 0.0004175100000000 ] - [ -0.0006113700000000, 0.0000000000000000, 0.0000256900000000 ] - [ 0.0001762300000000, -0.0001052200000000, 0.0003685000000000 ] - [ -0.0003742200000000, -0.0002752700000000, 0.0001936600000000 ] - [ 0.0001762300000000, 0.0001052200000000, 0.0003685000000000 ] - [ -0.0003742200000000, 0.0002752700000000, 0.0001936600000000 ] - [ -0.0003708000000000, -0.0003672200000000, 0.0001399200000000 ] - [ -0.0001856000000000, 0.0000041600000000, -0.0004476900000000 ] - [ 0.0000939100000000, 0.0000000000000000, -0.0001750000000000 ] - [ -0.0000991400000000, 0.0000000000000000, -0.0004465300000000 ] - [ -0.0003708000000000, 0.0003672200000000, 0.0001399200000000 ] - [ -0.0001856000000000, -0.0000041600000000, -0.0004476900000000 ] - [ 0.0013957600000000, -0.0002618200000000, -0.0004094700000000 ] - [ 0.0001079500000000, -0.0000271100000000, 0.0001952100000000 ] - [ 0.0010319000000000, 0.0000000000000000, -0.0002734800000000 ] - [ 0.0000804400000000, 0.0000000000000000, 0.0001929200000000 ] - [ 0.0013957600000000, 0.0002618200000000, -0.0004094700000000 ] - [ 0.0001079500000000, 0.0000271100000000, 0.0001952100000000 ] - [ 0.0008429600000000, 0.0000000000000000, 0.0012110500000000 ] - [ -0.0008059700000000, 0.0000000000000000, 0.0000035200000000 ] - [ 0.0001799300000000, -0.0000934400000000, -0.0001483600000000 ] - [ -0.0008375500000000, 0.0000180200000000, 0.0000093600000000 ] - [ 0.0001799300000000, 0.0000934400000000, -0.0001483600000000 ] - [ -0.0008375500000000, -0.0000180200000000, 0.0000093600000000 ] - [ 0.0002449600000000, 0.0002036900000000, 0.0006004200000000 ] - [ -0.0004539700000000, -0.0000381700000000, -0.0003468000000000 ] - [ 0.0001179300000000, 0.0000000000000000, 0.0008508800000000 ] - [ 0.0001751200000000, 0.0000000000000000, -0.0000999500000000 ] - [ 0.0002449600000000, -0.0002036900000000, 0.0006004200000000 ] - [ -0.0004539700000000, 0.0000381700000000, -0.0003468000000000 ] - [ -0.0013362200000000, 0.0000000000000000, 0.0002716700000000 ] - [ -0.0015562500000000, 0.0000000000000000, -0.0007381100000000 ] - [ -0.0008637300000000, -0.0001167700000000, 0.0001744600000000 ] - [ -0.0011626000000000, 0.0002271300000000, -0.0002024400000000 ] - [ -0.0008637300000000, 0.0001167700000000, 0.0001744600000000 ] - [ -0.0011626000000000, -0.0002271300000000, -0.0002024400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1066028600000000, 0.0000000000000000, -0.0066700500000000 ] - [ -0.0002248800000000, 0.0000000000000000, 0.0008614300000000 ] - [ 0.0019082800000000, -0.0002534800000000, 0.0014208800000000 ] - [ -0.0002535900000000, -0.0000119300000000, 0.0008531200000000 ] - [ 0.0019082800000000, 0.0002534800000000, 0.0014208800000000 ] - [ -0.0002535900000000, 0.0000119300000000, 0.0008531200000000 ] - [ 0.0019541100000000, -0.0002499500000000, 0.0000733200000000 ] - [ -0.0006516300000000, 0.0000257800000000, -0.0008786300000000 ] - [ 0.0002245500000000, 0.0000000000000000, -0.0010713900000000 ] - [ -0.0006013300000000, 0.0000000000000000, -0.0009821700000000 ] - [ 0.0019541100000000, 0.0002499500000000, 0.0000733200000000 ] - [ -0.0006516300000000, -0.0000257800000000, -0.0008786300000000 ] - [ 0.0000740700000000, 0.0000000000000000, -0.0010408600000000 ] - [ 0.0000742500000000, 0.0000000000000000, -0.0009324500000000 ] - [ 0.0000209000000000, -0.0000182900000000, -0.0010376500000000 ] - [ 0.0000202100000000, -0.0002262600000000, -0.0009313200000000 ] - [ 0.0000209000000000, 0.0000182900000000, -0.0010376500000000 ] - [ 0.0000202100000000, 0.0002262600000000, -0.0009313200000000 ] - [ -0.0006093200000000, 0.0000114700000000, 0.0009786800000000 ] - [ 0.0001293700000000, -0.0000221800000000, 0.0010065000000000 ] - [ -0.0002170400000000, 0.0000000000000000, 0.0009447000000000 ] - [ 0.0001170400000000, 0.0000000000000000, 0.0009475900000000 ] - [ -0.0006093200000000, -0.0000114700000000, 0.0009786800000000 ] - [ 0.0001293700000000, 0.0000221800000000, 0.0010065000000000 ] - [ -0.0023785800000000, 0.0000000000000000, -0.0093332700000000 ] - [ -0.0002809500000000, 0.0000000000000000, -0.0000827500000000 ] - [ 0.0005904000000000, -0.0000554000000000, -0.0005807500000000 ] - [ -0.0003285400000000, -0.0000103800000000, -0.0000778500000000 ] - [ 0.0005904000000000, 0.0000554000000000, -0.0005807500000000 ] - [ -0.0003285400000000, 0.0000103800000000, -0.0000778500000000 ] - [ -0.0045147500000000, 0.0021707400000000, -0.0039308100000000 ] - [ -0.0006660600000000, -0.0000364400000000, -0.0000791200000000 ] - [ 0.0000203500000000, 0.0000000000000000, -0.0000752700000000 ] - [ -0.0006408900000000, 0.0000000000000000, -0.0000901800000000 ] - [ -0.0045147500000000, -0.0021707400000000, -0.0039308100000000 ] - [ -0.0006660600000000, 0.0000364400000000, -0.0000791200000000 ] - [ 0.0006912500000000, 0.0000000000000000, 0.0001039600000000 ] - [ 0.0001227400000000, 0.0000000000000000, 0.0000171300000000 ] - [ 0.0006795700000000, 0.0000179900000000, 0.0001201500000000 ] - [ 0.0000542100000000, -0.0000905800000000, 0.0000334900000000 ] - [ 0.0006795700000000, -0.0000179900000000, 0.0001201500000000 ] - [ 0.0000542100000000, 0.0000905800000000, 0.0000334900000000 ] - [ -0.0010169000000000, -0.0007097000000000, 0.0010651700000000 ] - [ -0.0005923400000000, -0.0000102100000000, -0.0002132900000000 ] - [ -0.0002770900000000, 0.0000000000000000, -0.0001170600000000 ] - [ -0.0006390300000000, 0.0000000000000000, -0.0003583200000000 ] - [ -0.0010169000000000, 0.0007097000000000, 0.0010651700000000 ] - [ -0.0005923400000000, 0.0000102100000000, -0.0002132900000000 ] - [ 0.0001349300000000, 0.0000000000000000, 0.0009985300000000 ] - [ 0.0000739500000000, 0.0000000000000000, 0.0001886800000000 ] - [ 0.0004001900000000, -0.0000542400000000, 0.0004058300000000 ] - [ 0.0000635900000000, 0.0000095200000000, 0.0001941800000000 ] - [ 0.0004001900000000, 0.0000542400000000, 0.0004058300000000 ] - [ 0.0000635900000000, -0.0000095200000000, 0.0001941800000000 ] - [ 0.0001049800000000, -0.0000484500000000, -0.0001089300000000 ] - [ -0.0005736900000000, -0.0000762700000000, -0.0004734000000000 ] - [ -0.0000345100000000, 0.0000000000000000, -0.0001679800000000 ] - [ -0.0005282600000000, 0.0000000000000000, -0.0004724400000000 ] - [ 0.0001049800000000, 0.0000484500000000, -0.0001089300000000 ] - [ -0.0005736900000000, 0.0000762700000000, -0.0004734000000000 ] - [ -0.0139341300000000, 0.0000000000000000, 0.0070548700000000 ] - [ 0.0000157200000000, 0.0000000000000000, -0.0000962900000000 ] - [ -0.0038953800000000, 0.0067940700000000, 0.0039762300000000 ] - [ -0.0000731400000000, 0.0000138400000000, -0.0000949400000000 ] - [ -0.0038953800000000, -0.0067940700000000, 0.0039762300000000 ] - [ -0.0000731400000000, -0.0000138400000000, -0.0000949400000000 ] - [ -0.0041189000000000, -0.0057917500000000, -0.0023722200000000 ] - [ -0.0007527000000000, 0.0000528600000000, 0.0006118100000000 ] - [ -0.0000242300000000, 0.0000000000000000, 0.0007476200000000 ] - [ -0.0005940500000000, 0.0000000000000000, 0.0005213400000000 ] - [ -0.0041189000000000, 0.0057917500000000, -0.0023722200000000 ] - [ -0.0007527000000000, -0.0000528600000000, 0.0006118100000000 ] - [ -0.0003460900000000, 0.0000000000000000, 0.0044264000000000 ] - [ 0.0010380100000000, 0.0000000000000000, -0.0002693100000000 ] - [ -0.0020129300000000, 0.0016105500000000, 0.0001666300000000 ] - [ 0.0008262500000000, -0.0000733100000000, -0.0001844000000000 ] - [ -0.0020129300000000, -0.0016105500000000, 0.0001666300000000 ] - [ 0.0008262500000000, 0.0000733100000000, -0.0001844000000000 ] - [ -0.0330015700000000, 0.0210031900000000, 0.0016407800000000 ] - [ 0.0006540300000000, -0.0000164100000000, 0.0003766900000000 ] - [ -0.0038301100000000, 0.0000000000000000, 0.0021837300000000 ] - [ 0.0006380800000000, 0.0000000000000000, 0.0004055900000000 ] - [ -0.0330015700000000, -0.0210031900000000, 0.0016407800000000 ] - [ 0.0006540300000000, 0.0000164100000000, 0.0003766900000000 ] - [ -0.0003127800000000, 0.0000000000000000, 0.0001154700000000 ] - [ 0.0006442500000000, 0.0000000000000000, 0.0005124900000000 ] - [ -0.0001497300000000, 0.0000876100000000, 0.0001749200000000 ] - [ 0.0004033900000000, 0.0002548300000000, 0.0003518000000000 ] - [ -0.0001497300000000, -0.0000876100000000, 0.0001749200000000 ] - [ 0.0004033900000000, -0.0002548300000000, 0.0003518000000000 ] - [ 0.0003415200000000, 0.0003839500000000, -0.0006887300000000 ] - [ 0.0001545300000000, 0.0000139700000000, -0.0000968000000000 ] - [ -0.0001213700000000, 0.0000000000000000, -0.0003640000000000 ] - [ 0.0000684700000000, 0.0000000000000000, -0.0000877400000000 ] - [ 0.0003415200000000, -0.0003839500000000, -0.0006887300000000 ] - [ 0.0001545300000000, -0.0000139700000000, -0.0000968000000000 ] - [ -0.0003488000000000, 0.0002265600000000, 0.0004250400000000 ] - [ 0.0009387500000000, -0.0000103800000000, -0.0001804600000000 ] - [ 0.0000132100000000, 0.0000000000000000, 0.0002932800000000 ] - [ 0.0009608000000000, 0.0000000000000000, -0.0001695800000000 ] - [ -0.0003488000000000, -0.0002265600000000, 0.0004250400000000 ] - [ 0.0009387500000000, 0.0000103800000000, -0.0001804600000000 ] - [ -0.0018779500000000, 0.0000000000000000, -0.0012770200000000 ] - [ -0.0002353500000000, 0.0000000000000000, -0.0000272000000000 ] - [ -0.0012264400000000, 0.0001339100000000, 0.0001347500000000 ] - [ -0.0002094500000000, 0.0000197300000000, -0.0000243500000000 ] - [ -0.0012264400000000, -0.0001339100000000, 0.0001347500000000 ] - [ -0.0002094500000000, -0.0000197300000000, -0.0000243500000000 ] - [ 0.0008040300000000, -0.0002471300000000, -0.0006164000000000 ] - [ 0.0015053500000000, 0.0000073100000000, 0.0003343600000000 ] - [ 0.0009225900000000, 0.0000000000000000, -0.0008736100000000 ] - [ 0.0008668700000000, 0.0000000000000000, 0.0000782700000000 ] - [ 0.0008040300000000, 0.0002471300000000, -0.0006164000000000 ] - [ 0.0015053500000000, -0.0000073100000000, 0.0003343600000000 ] - [ 0.0002963600000000, 0.0000000000000000, -0.0002520200000000 ] - [ 0.0005182900000000, 0.0000000000000000, 0.0007634800000000 ] - [ -0.0001824100000000, 0.0001548500000000, -0.0001620100000000 ] - [ 0.0001146200000000, -0.0001917300000000, 0.0002109300000000 ] - [ -0.0001824100000000, -0.0001548500000000, -0.0001620100000000 ] - [ 0.0001146200000000, 0.0001917300000000, 0.0002109300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012485400000000, -0.0798548600000000, 0.0006524700000000 ] - [ 0.0001106900000000, -0.0000142400000000, 0.0009589400000000 ] - [ -0.0001243600000000, 0.0162191500000000, 0.0015158300000000 ] - [ 0.0000922400000000, 0.0000381900000000, 0.0009378400000000 ] - [ 0.0003976500000000, 0.0160004000000000, 0.0003937200000000 ] - [ 0.0001383000000000, 0.0000251400000000, 0.0009867600000000 ] - [ 0.0000993600000000, 0.0052786900000000, 0.0066703600000000 ] - [ -0.0001561600000000, -0.0000199300000000, -0.0009303400000000 ] - [ -0.0001159800000000, 0.0029392700000000, -0.0009528100000000 ] - [ -0.0001155000000000, 0.0000970900000000, -0.0009589300000000 ] - [ -0.0003327300000000, 0.0053226800000000, -0.0085550500000000 ] - [ -0.0000830600000000, -0.0000067600000000, -0.0009946300000000 ] - [ 0.0001128200000000, 0.0000267600000000, -0.0009604300000000 ] - [ 0.0001126500000000, 0.0000268900000000, -0.0009582600000000 ] - [ -0.0001213100000000, 0.0000140100000000, -0.0009590000000000 ] - [ 0.0000883300000000, 0.0000123100000000, -0.0009295700000000 ] - [ 0.0003550200000000, 0.0000010300000000, -0.0009666800000000 ] - [ 0.0001473200000000, 0.0000026100000000, -0.0009960300000000 ] - [ -0.0001444900000000, 0.0000228300000000, 0.0009310300000000 ] - [ -0.0001047900000000, -0.0000695600000000, 0.0009716400000000 ] - [ -0.0001132900000000, -0.0000168600000000, 0.0009587000000000 ] - [ -0.0001118100000000, 0.0001662300000000, 0.0009574900000000 ] - [ -0.0000983800000000, 0.0000362700000000, 0.0009930900000000 ] - [ -0.0001267600000000, -0.0000558800000000, 0.0009517300000000 ] - [ 0.0003518500000000, -0.0000384800000000, -0.0001204900000000 ] - [ 0.0003710000000000, -0.0000905800000000, -0.0000584700000000 ] - [ 0.0008498300000000, 0.0003267500000000, 0.0006831900000000 ] - [ 0.0004418000000000, 0.0000592800000000, -0.0000511100000000 ] - [ -0.0001031800000000, 0.0003250500000000, -0.0007952100000000 ] - [ 0.0002943600000000, 0.0000551000000000, -0.0000616900000000 ] - [ -0.0055500600000000, 0.0010820400000000, -0.0050105400000000 ] - [ -0.0003557400000000, 0.0000051600000000, 0.0000542600000000 ] - [ -0.0003691700000000, 0.0009201500000000, 0.0000528400000000 ] - [ -0.0003755100000000, -0.0000000800000000, 0.0000581800000000 ] - [ 0.0047658400000000, 0.0010743900000000, 0.0050532200000000 ] - [ -0.0003867700000000, 0.0000085100000000, 0.0000598700000000 ] - [ 0.0003740800000000, -0.0001327600000000, 0.0000572700000000 ] - [ 0.0003712100000000, 0.0000068600000000, 0.0000586100000000 ] - [ 0.0002423200000000, 0.0000928000000000, 0.0002840500000000 ] - [ 0.0003614200000000, 0.0000133300000000, 0.0000695800000000 ] - [ 0.0004982000000000, 0.0000899000000000, -0.0001714000000000 ] - [ 0.0003720000000000, 0.0000131900000000, 0.0000442000000000 ] - [ -0.0000802100000000, 0.0003015500000000, -0.0003679800000000 ] - [ -0.0003400000000000, -0.0000904500000000, -0.0000647300000000 ] - [ -0.0003713600000000, 0.0001188200000000, -0.0000611700000000 ] - [ -0.0003767500000000, 0.0003333200000000, -0.0000655000000000 ] - [ -0.0006598600000000, 0.0003015700000000, 0.0002606400000000 ] - [ -0.0004011100000000, -0.0000879400000000, -0.0000548100000000 ] - [ 0.0002451500000000, -0.0001926100000000, 0.0003072000000000 ] - [ 0.0002438100000000, -0.0001360300000000, 0.0002986500000000 ] - [ 0.0003712200000000, 0.0000468400000000, 0.0003489100000000 ] - [ 0.0002129400000000, 0.0000888400000000, 0.0003001500000000 ] - [ 0.0001257600000000, 0.0000311900000000, 0.0002541800000000 ] - [ 0.0002774300000000, 0.0000718500000000, 0.0002977900000000 ] - [ -0.0005998500000000, -0.0000018600000000, -0.0003943700000000 ] - [ -0.0002308000000000, -0.0000090600000000, -0.0002869200000000 ] - [ -0.0002446700000000, 0.0001206400000000, -0.0002999600000000 ] - [ -0.0002475600000000, 0.0000104000000000, -0.0003012200000000 ] - [ 0.0001111600000000, 0.0000180700000000, -0.0002054200000000 ] - [ -0.0002678600000000, 0.0000102900000000, -0.0003163200000000 ] - [ 0.0002394500000000, -0.0021148900000000, -0.0002864100000000 ] - [ 0.0002433600000000, 0.0000039200000000, -0.0002984400000000 ] - [ -0.0038442800000000, 0.0169818500000000, 0.0044890000000000 ] - [ 0.0002431800000000, 0.0000351800000000, -0.0002903400000000 ] - [ 0.0043168700000000, 0.0169219800000000, -0.0051074500000000 ] - [ 0.0002472800000000, 0.0000177900000000, -0.0003076100000000 ] - [ 0.0021608500000000, 0.0022297800000000, 0.0015272200000000 ] - [ -0.0003228600000000, -0.0000489800000000, 0.0003892800000000 ] - [ -0.0002428200000000, 0.0010197100000000, 0.0003018000000000 ] - [ -0.0002482300000000, 0.0001255500000000, 0.0003023400000000 ] - [ -0.0026574100000000, 0.0022740300000000, -0.0009264400000000 ] - [ -0.0001769600000000, -0.0000307800000000, 0.0002155600000000 ] - [ 0.0000338000000000, 0.0019019500000000, -0.0002126400000000 ] - [ 0.0000192400000000, 0.0001415700000000, -0.0002687500000000 ] - [ -0.0019183500000000, -0.0032331100000000, -0.0006252400000000 ] - [ 0.0001935200000000, -0.0001217600000000, -0.0003437400000000 ] - [ 0.0019310000000000, -0.0032847800000000, 0.0000793000000000 ] - [ -0.0001566200000000, -0.0001038000000000, -0.0002022400000000 ] - [ -0.0157008200000000, 0.0084894500000000, -0.0019328200000000 ] - [ -0.0000023300000000, -0.0000031100000000, 0.0002829600000000 ] - [ 0.0000018000000000, -0.0205560900000000, 0.0002912900000000 ] - [ -0.0000112200000000, -0.0000700200000000, 0.0002684700000000 ] - [ 0.0145618600000000, 0.0077442200000000, 0.0028116200000000 ] - [ -0.0000190900000000, -0.0000222300000000, 0.0002614100000000 ] - [ 0.0000115600000000, 0.0004870800000000, 0.0002695100000000 ] - [ 0.0000204900000000, -0.0000781500000000, 0.0002697400000000 ] - [ 0.0001618500000000, -0.0002176500000000, 0.0002573600000000 ] - [ 0.0000019700000000, -0.0000068400000000, 0.0002624800000000 ] - [ -0.0001346900000000, -0.0002007600000000, 0.0002898500000000 ] - [ 0.0000338100000000, 0.0000067500000000, 0.0002845200000000 ] - [ -0.0000541100000000, 0.0000091500000000, -0.0004303900000000 ] - [ 0.0001831900000000, 0.0001965000000000, -0.0001006800000000 ] - [ -0.0000162800000000, -0.0000838500000000, -0.0002659100000000 ] - [ -0.0000158400000000, -0.0002022100000000, -0.0002628100000000 ] - [ 0.0000312600000000, -0.0000125900000000, -0.0001266000000000 ] - [ -0.0002120700000000, 0.0001771200000000, -0.0004377300000000 ] - [ 0.0005557200000000, 0.0002642700000000, -0.0005638600000000 ] - [ 0.0005166800000000, 0.0000040100000000, 0.0000076500000000 ] - [ 0.0005192100000000, -0.0001712700000000, 0.0000109000000000 ] - [ 0.0005235300000000, -0.0000300400000000, 0.0000111800000000 ] - [ 0.0004820200000000, 0.0002972700000000, 0.0005812400000000 ] - [ 0.0005352400000000, 0.0000414100000000, 0.0000058900000000 ] - [ -0.0005346200000000, 0.0008599300000000, -0.0000123300000000 ] - [ -0.0005184000000000, -0.0000374400000000, -0.0000118600000000 ] - [ -0.0008324000000000, -0.0002514800000000, 0.0005394500000000 ] - [ -0.0005358700000000, 0.0000367300000000, 0.0000176300000000 ] - [ -0.0002257500000000, -0.0002925700000000, -0.0005438800000000 ] - [ -0.0005055900000000, -0.0000010800000000, -0.0000326000000000 ] - [ 0.0007037700000000, 0.0002046100000000, -0.0001096800000000 ] - [ 0.0004176800000000, 0.0001269800000000, -0.0001499200000000 ] - [ 0.0005195700000000, -0.0006047600000000, -0.0000112800000000 ] - [ 0.0005225900000000, -0.0002186200000000, -0.0000104200000000 ] - [ 0.0003447700000000, 0.0002448900000000, 0.0000926800000000 ] - [ 0.0006445000000000, 0.0001600400000000, 0.0001397300000000 ] - [ -0.0005138200000000, -0.0000322500000000, 0.0000076500000000 ] - [ -0.0005149300000000, 0.0006776900000000, 0.0000108700000000 ] - [ -0.0005682700000000, 0.0000140900000000, 0.0000278600000000 ] - [ 0.0003885400000000, -0.0002685000000000, 0.0001741100000000 ] - [ -0.0004761000000000, -0.0000263700000000, -0.0000182200000000 ] - [ -0.0014256700000000, -0.0003070400000000, -0.0001635800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0068764700000000, 0.0000000000000000, -0.0589575400000000 ] - [ 0.0002126000000000, 0.0000000000000000, 0.0008657700000000 ] - [ -0.0003400200000000, -0.0005654500000000, 0.0002179900000000 ] - [ 0.0002286000000000, 0.0000276600000000, 0.0008559500000000 ] - [ -0.0003400200000000, 0.0005654500000000, 0.0002179900000000 ] - [ 0.0002286000000000, -0.0000276600000000, 0.0008559500000000 ] - [ -0.0011765600000000, 0.0076614300000000, 0.0056725900000000 ] - [ -0.0002028500000000, 0.0000290300000000, -0.0008594700000000 ] - [ -0.0000007800000000, 0.0000000000000000, -0.0015363100000000 ] - [ -0.0000914600000000, 0.0000000000000000, -0.0008776900000000 ] - [ -0.0011765600000000, -0.0076614300000000, 0.0056725900000000 ] - [ -0.0002028500000000, -0.0000290300000000, -0.0008594700000000 ] - [ 0.0001411500000000, 0.0000000000000000, -0.0008847300000000 ] - [ 0.0000335600000000, 0.0000000000000000, -0.0008851100000000 ] - [ 0.0001493000000000, 0.0000357300000000, -0.0008093400000000 ] - [ 0.0000435500000000, 0.0000067500000000, -0.0008083600000000 ] - [ 0.0001493000000000, -0.0000357300000000, -0.0008093400000000 ] - [ 0.0000435500000000, -0.0000067500000000, -0.0008083600000000 ] - [ -0.0001022500000000, 0.0000269600000000, 0.0010903900000000 ] - [ -0.0000768000000000, -0.0000125400000000, 0.0010050300000000 ] - [ -0.0001294900000000, 0.0000000000000000, 0.0010385400000000 ] - [ -0.0001266900000000, 0.0000000000000000, 0.0009625800000000 ] - [ -0.0001022500000000, -0.0000269600000000, 0.0010903900000000 ] - [ -0.0000768000000000, 0.0000125400000000, 0.0010050300000000 ] - [ 0.0027403600000000, 0.0000000000000000, 0.0107544100000000 ] - [ 0.0002071600000000, 0.0000000000000000, -0.0000976200000000 ] - [ 0.0006309600000000, -0.0000346300000000, -0.0001015100000000 ] - [ 0.0002526400000000, 0.0000563800000000, -0.0001105900000000 ] - [ 0.0006309600000000, 0.0000346300000000, -0.0001015100000000 ] - [ 0.0002526400000000, -0.0000563800000000, -0.0001105900000000 ] - [ 0.0039961900000000, -0.0033143300000000, 0.0004557600000000 ] - [ -0.0003065800000000, 0.0000067500000000, -0.0000162100000000 ] - [ -0.0005817800000000, 0.0000000000000000, -0.0004654700000000 ] - [ -0.0002956500000000, 0.0000000000000000, -0.0000322500000000 ] - [ 0.0039961900000000, 0.0033143300000000, 0.0004557600000000 ] - [ -0.0003065800000000, -0.0000067500000000, -0.0000162100000000 ] - [ 0.0002463200000000, 0.0000000000000000, 0.0003918400000000 ] - [ 0.0003544000000000, 0.0000000000000000, 0.0001601500000000 ] - [ 0.0002113500000000, -0.0000342700000000, 0.0004852100000000 ] - [ 0.0004058800000000, 0.0000298100000000, 0.0001700400000000 ] - [ 0.0002113500000000, 0.0000342700000000, 0.0004852100000000 ] - [ 0.0004058800000000, -0.0000298100000000, 0.0001700400000000 ] - [ -0.0014595600000000, -0.0006108100000000, 0.0013009700000000 ] - [ -0.0002901800000000, -0.0000091700000000, 0.0000665600000000 ] - [ -0.0005487300000000, 0.0000000000000000, 0.0001040700000000 ] - [ -0.0002337200000000, 0.0000000000000000, 0.0002981800000000 ] - [ -0.0014595600000000, 0.0006108100000000, 0.0013009700000000 ] - [ -0.0002901800000000, 0.0000091700000000, 0.0000665600000000 ] - [ -0.0000755200000000, 0.0000000000000000, 0.0011164600000000 ] - [ 0.0003232100000000, 0.0000000000000000, 0.0003735300000000 ] - [ 0.0003468100000000, -0.0000671500000000, 0.0004453500000000 ] - [ 0.0003605200000000, 0.0000337600000000, 0.0003755800000000 ] - [ 0.0003468100000000, 0.0000671500000000, 0.0004453500000000 ] - [ 0.0003605200000000, -0.0000337600000000, 0.0003755800000000 ] - [ -0.0000705600000000, -0.0001796100000000, 0.0000690200000000 ] - [ -0.0001815100000000, -0.0000296200000000, -0.0002390100000000 ] - [ -0.0002446500000000, 0.0000000000000000, -0.0002586200000000 ] - [ -0.0002067300000000, 0.0000000000000000, -0.0002315100000000 ] - [ -0.0000705600000000, 0.0001796100000000, 0.0000690200000000 ] - [ -0.0001815100000000, 0.0000296200000000, -0.0002390100000000 ] - [ -0.0070760300000000, 0.0000000000000000, 0.0004927300000000 ] - [ 0.0003267000000000, 0.0000000000000000, -0.0003928100000000 ] - [ 0.0001607900000000, -0.0006048900000000, 0.0001772700000000 ] - [ 0.0003627200000000, 0.0000234400000000, -0.0003711400000000 ] - [ 0.0001607900000000, 0.0006048900000000, 0.0001772700000000 ] - [ 0.0003627200000000, -0.0000234400000000, -0.0003711400000000 ] - [ 0.0018506300000000, 0.0012891400000000, -0.0007513200000000 ] - [ -0.0002741900000000, 0.0000691400000000, 0.0002725100000000 ] - [ -0.0000216900000000, 0.0000000000000000, 0.0000922000000000 ] - [ 0.0000041300000000, 0.0000000000000000, 0.0000455100000000 ] - [ 0.0018506300000000, -0.0012891400000000, -0.0007513200000000 ] - [ -0.0002741900000000, -0.0000691400000000, 0.0002725100000000 ] - [ 0.0099151500000000, 0.0000000000000000, 0.0140855000000000 ] - [ 0.0001685500000000, 0.0000000000000000, -0.0002539300000000 ] - [ -0.0017792800000000, -0.0014407600000000, 0.0012006300000000 ] - [ -0.0001325300000000, -0.0002180900000000, -0.0002102000000000 ] - [ -0.0017792800000000, 0.0014407600000000, 0.0012006300000000 ] - [ -0.0001325300000000, 0.0002180900000000, -0.0002102000000000 ] - [ -0.0094051400000000, 0.0106725200000000, 0.0091135400000000 ] - [ -0.0001295500000000, -0.0000055500000000, 0.0003885800000000 ] - [ 0.0013309700000000, 0.0000000000000000, 0.0006148500000000 ] - [ -0.0001756000000000, 0.0000000000000000, 0.0003281900000000 ] - [ -0.0094051400000000, -0.0106725200000000, 0.0091135400000000 ] - [ -0.0001295500000000, 0.0000055500000000, 0.0003885800000000 ] - [ -0.0000562700000000, 0.0000000000000000, -0.0001289900000000 ] - [ -0.0000504700000000, 0.0000000000000000, 0.0001293000000000 ] - [ 0.0000494800000000, 0.0001875400000000, 0.0000342800000000 ] - [ -0.0000430000000000, -0.0000832100000000, 0.0001076500000000 ] - [ 0.0000494800000000, -0.0001875400000000, 0.0000342800000000 ] - [ -0.0000430000000000, 0.0000832100000000, 0.0001076500000000 ] - [ 0.0000192400000000, -0.0002637800000000, -0.0011693400000000 ] - [ -0.0000952400000000, 0.0000129400000000, -0.0004650300000000 ] - [ -0.0000456200000000, 0.0000000000000000, -0.0004008900000000 ] - [ 0.0000609400000000, 0.0000000000000000, -0.0005449500000000 ] - [ 0.0000192400000000, 0.0002637800000000, -0.0011693400000000 ] - [ -0.0000952400000000, -0.0000129400000000, -0.0004650300000000 ] - [ 0.0009587800000000, -0.0000358800000000, -0.0006950900000000 ] - [ 0.0004799300000000, -0.0000274300000000, -0.0000870000000000 ] - [ 0.0006111100000000, 0.0000000000000000, -0.0001279700000000 ] - [ 0.0004678700000000, 0.0000000000000000, -0.0000820300000000 ] - [ 0.0009587800000000, 0.0000358800000000, -0.0006950900000000 ] - [ 0.0004799300000000, 0.0000274300000000, -0.0000870000000000 ] - [ 0.0014295600000000, 0.0000000000000000, -0.0002098200000000 ] - [ -0.0006386700000000, 0.0000000000000000, 0.0000324700000000 ] - [ -0.0002964300000000, 0.0003505600000000, -0.0002825200000000 ] - [ -0.0006507000000000, -0.0000000800000000, 0.0000681500000000 ] - [ -0.0002964300000000, -0.0003505600000000, -0.0002825200000000 ] - [ -0.0006507000000000, 0.0000000800000000, 0.0000681500000000 ] - [ 0.0006122600000000, -0.0001469100000000, -0.0000788600000000 ] - [ 0.0000303800000000, -0.0002777600000000, -0.0000241700000000 ] - [ 0.0004972000000000, 0.0000000000000000, 0.0002330000000000 ] - [ 0.0003306700000000, 0.0000000000000000, -0.0000784400000000 ] - [ 0.0006122600000000, 0.0001469100000000, -0.0000788600000000 ] - [ 0.0000303800000000, 0.0002777600000000, -0.0000241700000000 ] - [ -0.0000940500000000, 0.0000000000000000, 0.0001435200000000 ] - [ -0.0008835900000000, 0.0000000000000000, 0.0004935200000000 ] - [ -0.0004813000000000, 0.0000302200000000, 0.0001935500000000 ] - [ -0.0010062300000000, 0.0002137100000000, 0.0001577400000000 ] - [ -0.0004813000000000, -0.0000302200000000, 0.0001935500000000 ] - [ -0.0010062300000000, -0.0002137100000000, 0.0001577400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0074250800000000, 0.0000000000000000, 0.0602239700000000 ] - [ 0.0000145400000000, 0.0000000000000000, 0.0010519400000000 ] - [ 0.0005685600000000, 0.0005637700000000, 0.0017044700000000 ] - [ 0.0000073500000000, -0.0000142100000000, 0.0010694000000000 ] - [ 0.0005685600000000, -0.0005637700000000, 0.0017044700000000 ] - [ 0.0000073500000000, 0.0000142100000000, 0.0010694000000000 ] - [ 0.0009245200000000, -0.0075716600000000, -0.0075213500000000 ] - [ -0.0000329200000000, -0.0000423300000000, -0.0010643700000000 ] - [ -0.0002279200000000, 0.0000000000000000, -0.0003804800000000 ] - [ -0.0001347900000000, 0.0000000000000000, -0.0010398800000000 ] - [ 0.0009245200000000, 0.0075716600000000, -0.0075213500000000 ] - [ -0.0000329200000000, 0.0000423300000000, -0.0010643700000000 ] - [ 0.0000837200000000, 0.0000000000000000, -0.0010323600000000 ] - [ 0.0001948800000000, 0.0000000000000000, -0.0010327100000000 ] - [ 0.0000850300000000, -0.0000236400000000, -0.0011168000000000 ] - [ 0.0001919500000000, 0.0000061600000000, -0.0011157700000000 ] - [ 0.0000850300000000, 0.0000236400000000, -0.0011168000000000 ] - [ 0.0001919500000000, -0.0000061600000000, -0.0011157700000000 ] - [ -0.0001326400000000, -0.0000421600000000, 0.0008343200000000 ] - [ -0.0001611700000000, 0.0000004000000000, 0.0009201100000000 ] - [ -0.0000973200000000, 0.0000000000000000, 0.0008796300000000 ] - [ -0.0001014600000000, 0.0000000000000000, 0.0009560100000000 ] - [ -0.0001326400000000, 0.0000421600000000, 0.0008343200000000 ] - [ -0.0001611700000000, -0.0000004000000000, 0.0009201100000000 ] - [ -0.0020080600000000, 0.0000000000000000, -0.0107156300000000 ] - [ 0.0005424100000000, 0.0000000000000000, -0.0000175000000000 ] - [ 0.0001092500000000, 0.0000346400000000, -0.0000121400000000 ] - [ 0.0004892400000000, -0.0000534900000000, -0.0000014100000000 ] - [ 0.0001092500000000, -0.0000346400000000, -0.0000121400000000 ] - [ 0.0004892400000000, 0.0000534900000000, -0.0000014100000000 ] - [ -0.0047766900000000, 0.0033368000000000, -0.0003582200000000 ] - [ -0.0004312800000000, -0.0000089400000000, 0.0001311800000000 ] - [ -0.0001603500000000, 0.0000000000000000, 0.0005888300000000 ] - [ -0.0004499200000000, 0.0000000000000000, 0.0001491700000000 ] - [ -0.0047766900000000, -0.0033368000000000, -0.0003582200000000 ] - [ -0.0004312800000000, 0.0000089400000000, 0.0001311800000000 ] - [ 0.0005018900000000, 0.0000000000000000, -0.0002824200000000 ] - [ 0.0003906400000000, 0.0000000000000000, -0.0000467400000000 ] - [ 0.0005273500000000, 0.0000358000000000, -0.0003765100000000 ] - [ 0.0003313400000000, -0.0000274900000000, -0.0000584900000000 ] - [ 0.0005273500000000, -0.0000358000000000, -0.0003765100000000 ] - [ 0.0003313400000000, 0.0000274900000000, -0.0000584900000000 ] - [ 0.0007321500000000, 0.0006173600000000, -0.0014240300000000 ] - [ -0.0004480500000000, 0.0000080600000000, -0.0001797400000000 ] - [ -0.0001938400000000, 0.0000000000000000, -0.0002202300000000 ] - [ -0.0005133900000000, 0.0000000000000000, -0.0004149500000000 ] - [ 0.0007321500000000, -0.0006173600000000, -0.0014240300000000 ] - [ -0.0004480500000000, -0.0000080600000000, -0.0001797400000000 ] - [ 0.0005820600000000, 0.0000000000000000, -0.0005331400000000 ] - [ 0.0001670400000000, 0.0000000000000000, 0.0002263200000000 ] - [ 0.0001486800000000, 0.0000855300000000, 0.0001561200000000 ] - [ 0.0001324800000000, -0.0000151700000000, 0.0002245100000000 ] - [ 0.0001486800000000, -0.0000855300000000, 0.0001561200000000 ] - [ 0.0001324800000000, 0.0000151700000000, 0.0002245100000000 ] - [ -0.0004337500000000, 0.0001621800000000, -0.0006736300000000 ] - [ -0.0003121200000000, 0.0000118500000000, -0.0003609300000000 ] - [ -0.0002461700000000, 0.0000000000000000, -0.0003406400000000 ] - [ -0.0002841000000000, 0.0000000000000000, -0.0003675000000000 ] - [ -0.0004337500000000, -0.0001621800000000, -0.0006736300000000 ] - [ -0.0003121200000000, -0.0000118500000000, -0.0003609300000000 ] - [ 0.0075568500000000, 0.0000000000000000, -0.0011207400000000 ] - [ 0.0001651800000000, 0.0000000000000000, -0.0002064100000000 ] - [ 0.0003696800000000, 0.0005533900000000, -0.0008111700000000 ] - [ 0.0001322200000000, -0.0000054000000000, -0.0002289400000000 ] - [ 0.0003696800000000, -0.0005533900000000, -0.0008111700000000 ] - [ 0.0001322200000000, 0.0000054000000000, -0.0002289400000000 ] - [ -0.0023386200000000, -0.0013174600000000, 0.0013388400000000 ] - [ -0.0002201000000000, -0.0000874600000000, 0.0003284100000000 ] - [ -0.0004701300000000, 0.0000000000000000, 0.0005115100000000 ] - [ -0.0004959300000000, 0.0000000000000000, 0.0005549100000000 ] - [ -0.0023386200000000, 0.0013174600000000, 0.0013388400000000 ] - [ -0.0002201000000000, 0.0000874600000000, 0.0003284100000000 ] - [ -0.0091557800000000, 0.0000000000000000, -0.0137504300000000 ] - [ -0.0001397500000000, 0.0000000000000000, -0.0002850300000000 ] - [ 0.0017929000000000, 0.0014364300000000, -0.0017393300000000 ] - [ 0.0001624400000000, 0.0001997300000000, -0.0003364500000000 ] - [ 0.0017929000000000, -0.0014364300000000, -0.0017393300000000 ] - [ 0.0001624400000000, -0.0001997300000000, -0.0003364500000000 ] - [ 0.0094336700000000, -0.0106471200000000, -0.0086700000000000 ] - [ 0.0000983300000000, 0.0000241000000000, 0.0001548400000000 ] - [ -0.0013050700000000, 0.0000000000000000, -0.0000944800000000 ] - [ 0.0001442600000000, 0.0000000000000000, 0.0002077900000000 ] - [ 0.0094336700000000, 0.0106471200000000, -0.0086700000000000 ] - [ 0.0000983300000000, -0.0000241000000000, 0.0001548400000000 ] - [ 0.0000940200000000, 0.0000000000000000, 0.0006733300000000 ] - [ 0.0000788700000000, 0.0000000000000000, 0.0004108200000000 ] - [ -0.0000177900000000, -0.0002121700000000, 0.0005126400000000 ] - [ 0.0000708900000000, 0.0000626100000000, 0.0004373700000000 ] - [ -0.0000177900000000, 0.0002121700000000, 0.0005126400000000 ] - [ 0.0000708900000000, -0.0000626100000000, 0.0004373700000000 ] - [ -0.0000489400000000, 0.0002835500000000, 0.0006181600000000 ] - [ 0.0000675600000000, 0.0000055100000000, -0.0000790700000000 ] - [ 0.0000130000000000, 0.0000000000000000, -0.0001365100000000 ] - [ -0.0000895400000000, 0.0000000000000000, 0.0000102100000000 ] - [ -0.0000489400000000, -0.0002835500000000, 0.0006181600000000 ] - [ 0.0000675600000000, -0.0000055100000000, -0.0000790700000000 ] - [ 0.0000918500000000, -0.0000017200000000, 0.0007125000000000 ] - [ 0.0005674800000000, -0.0000100700000000, 0.0001014500000000 ] - [ 0.0004307600000000, 0.0000000000000000, 0.0001493000000000 ] - [ 0.0005741800000000, 0.0000000000000000, 0.0001050400000000 ] - [ 0.0000918500000000, 0.0000017200000000, 0.0007125000000000 ] - [ 0.0005674800000000, 0.0000100700000000, 0.0001014500000000 ] - [ -0.0025259600000000, 0.0000000000000000, 0.0000548600000000 ] - [ -0.0004027400000000, 0.0000000000000000, -0.0000548400000000 ] - [ -0.0007509200000000, -0.0003170500000000, 0.0002675200000000 ] - [ -0.0003955500000000, 0.0000374100000000, -0.0000814500000000 ] - [ -0.0007509200000000, 0.0003170500000000, 0.0002675200000000 ] - [ -0.0003955500000000, -0.0000374100000000, -0.0000814500000000 ] - [ 0.0004334000000000, 0.0001092200000000, 0.0000681800000000 ] - [ 0.0010159900000000, 0.0002383200000000, 0.0000118900000000 ] - [ 0.0005404300000000, 0.0000000000000000, -0.0002469300000000 ] - [ 0.0007115500000000, 0.0000000000000000, 0.0000572700000000 ] - [ 0.0004334000000000, -0.0001092200000000, 0.0000681800000000 ] - [ 0.0010159900000000, -0.0002383200000000, 0.0000118900000000 ] - [ -0.0009527000000000, 0.0000000000000000, -0.0001214700000000 ] - [ -0.0001568900000000, 0.0000000000000000, -0.0004749800000000 ] - [ -0.0005666000000000, 0.0000070900000000, -0.0001804000000000 ] - [ -0.0000418800000000, -0.0001798000000000, -0.0001491900000000 ] - [ -0.0005666000000000, -0.0000070900000000, -0.0001804000000000 ] - [ -0.0000418800000000, 0.0001798000000000, -0.0001491900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0029144800000000, 0.0000000000000000, 0.0033857700000000 ] - [ 0.0007683500000000, 0.0000000000000000, 0.0007902400000000 ] - [ -0.0001015700000000, -0.0004685800000000, 0.0012223000000000 ] - [ 0.0008181500000000, -0.0000630900000000, 0.0008428200000000 ] - [ -0.0001015700000000, 0.0004685800000000, 0.0012223000000000 ] - [ 0.0008181500000000, 0.0000630900000000, 0.0008428200000000 ] - [ 0.0039848500000000, -0.0051532500000000, 0.0033980300000000 ] - [ 0.0001817900000000, 0.0000050100000000, -0.0008995400000000 ] - [ -0.0005034800000000, 0.0000000000000000, -0.0011710000000000 ] - [ 0.0001561500000000, 0.0000000000000000, -0.0008809100000000 ] - [ 0.0039848500000000, 0.0051532500000000, 0.0033980300000000 ] - [ 0.0001817900000000, -0.0000050100000000, -0.0008995400000000 ] - [ 0.0003636000000000, 0.0000000000000000, -0.0009411800000000 ] - [ -0.0002073900000000, 0.0000000000000000, -0.0008320800000000 ] - [ 0.0004334100000000, 0.0000156700000000, -0.0009997100000000 ] - [ -0.0001948500000000, 0.0001378200000000, -0.0008045500000000 ] - [ 0.0004334100000000, -0.0000156700000000, -0.0009997100000000 ] - [ -0.0001948500000000, -0.0001378200000000, -0.0008045500000000 ] - [ 0.0005314200000000, 0.0002793700000000, 0.0020634900000000 ] - [ 0.0001073000000000, 0.0000195300000000, 0.0008833300000000 ] - [ -0.0002103800000000, 0.0000000000000000, 0.0011369800000000 ] - [ 0.0001551900000000, 0.0000000000000000, 0.0008182400000000 ] - [ 0.0005314200000000, -0.0002793700000000, 0.0020634900000000 ] - [ 0.0001073000000000, -0.0000195300000000, 0.0008833300000000 ] - [ -0.0491064800000000, 0.0000000000000000, -0.0491307500000000 ] - [ 0.0007068400000000, 0.0000000000000000, 0.0001156800000000 ] - [ -0.0011943900000000, 0.0004854700000000, -0.0012649500000000 ] - [ 0.0006619000000000, -0.0000173200000000, 0.0001152000000000 ] - [ -0.0011943900000000, -0.0004854700000000, -0.0012649500000000 ] - [ 0.0006619000000000, 0.0000173200000000, 0.0001152000000000 ] - [ 0.0003398300000000, -0.0001068700000000, 0.0011358900000000 ] - [ -0.0005819500000000, -0.0000568200000000, -0.0002842300000000 ] - [ -0.0001781000000000, 0.0000000000000000, 0.0003007000000000 ] - [ -0.0003634300000000, 0.0000000000000000, -0.0004478900000000 ] - [ 0.0003398300000000, 0.0001068700000000, 0.0011358900000000 ] - [ -0.0005819500000000, 0.0000568200000000, -0.0002842300000000 ] - [ -0.0001354600000000, 0.0000000000000000, 0.0001024000000000 ] - [ -0.0001461600000000, 0.0000000000000000, -0.0003329200000000 ] - [ 0.0008673200000000, -0.0002775700000000, -0.0003452600000000 ] - [ 0.0008644700000000, 0.0003203600000000, 0.0011487700000000 ] - [ 0.0008673200000000, 0.0002775700000000, -0.0003452600000000 ] - [ 0.0008644700000000, -0.0003203600000000, 0.0011487700000000 ] - [ -0.0004957000000000, 0.0000798100000000, 0.0002880300000000 ] - [ -0.0000320300000000, -0.0000057300000000, -0.0001893500000000 ] - [ -0.0006860600000000, 0.0000000000000000, 0.0001076700000000 ] - [ -0.0000503200000000, 0.0000000000000000, -0.0001943400000000 ] - [ -0.0004957000000000, -0.0000798100000000, 0.0002880300000000 ] - [ -0.0000320300000000, 0.0000057300000000, -0.0001893500000000 ] - [ 0.0002861400000000, 0.0000000000000000, 0.0006291800000000 ] - [ 0.0005238000000000, 0.0000000000000000, 0.0004176400000000 ] - [ -0.0001685700000000, 0.0000051000000000, 0.0001470500000000 ] - [ 0.0005001700000000, 0.0000393700000000, 0.0004123500000000 ] - [ -0.0001685700000000, -0.0000051000000000, 0.0001470500000000 ] - [ 0.0005001700000000, -0.0000393700000000, 0.0004123500000000 ] - [ 0.0000518300000000, -0.0000070600000000, -0.0001671600000000 ] - [ -0.0000441500000000, -0.0000293500000000, -0.0000391800000000 ] - [ -0.0002757600000000, 0.0000000000000000, -0.0002966200000000 ] - [ -0.0001507000000000, 0.0000000000000000, -0.0000635500000000 ] - [ 0.0000518300000000, 0.0000070600000000, -0.0001671600000000 ] - [ -0.0000441500000000, 0.0000293500000000, -0.0000391800000000 ] - [ 0.0004147600000000, 0.0000000000000000, -0.0004279500000000 ] - [ 0.0004360000000000, 0.0000000000000000, -0.0003246200000000 ] - [ 0.0005253000000000, -0.0003853700000000, -0.0003606800000000 ] - [ 0.0014176700000000, 0.0003468800000000, -0.0012623400000000 ] - [ 0.0005253000000000, 0.0003853700000000, -0.0003606800000000 ] - [ 0.0014176700000000, -0.0003468800000000, -0.0012623400000000 ] - [ -0.0022851700000000, -0.0011145300000000, -0.0002363000000000 ] - [ 0.0000923900000000, -0.0000317200000000, 0.0001896400000000 ] - [ -0.0006904900000000, 0.0000000000000000, 0.0005956800000000 ] - [ 0.0000799800000000, 0.0000000000000000, 0.0001553000000000 ] - [ -0.0022851700000000, 0.0011145300000000, -0.0002363000000000 ] - [ 0.0000923900000000, 0.0000317200000000, 0.0001896400000000 ] - [ 0.0278064500000000, 0.0000000000000000, 0.0453459100000000 ] - [ -0.0005295800000000, 0.0000000000000000, -0.0004507500000000 ] - [ 0.0022549700000000, 0.0019453000000000, 0.0010861800000000 ] - [ -0.0005696800000000, -0.0000390900000000, -0.0004216200000000 ] - [ 0.0022549700000000, -0.0019453000000000, 0.0010861800000000 ] - [ -0.0005696800000000, 0.0000390900000000, -0.0004216200000000 ] - [ -0.0011772700000000, 0.0001896700000000, -0.0015323400000000 ] - [ -0.0011295100000000, 0.0004226100000000, 0.0010830700000000 ] - [ -0.0002593800000000, 0.0000000000000000, 0.0002887200000000 ] - [ -0.0011782800000000, 0.0000000000000000, 0.0003687800000000 ] - [ -0.0011772700000000, -0.0001896700000000, -0.0015323400000000 ] - [ -0.0011295100000000, -0.0004226100000000, 0.0010830700000000 ] - [ -0.0001373000000000, 0.0000000000000000, 0.0000098600000000 ] - [ -0.0006339400000000, 0.0000000000000000, -0.0001611200000000 ] - [ -0.0001624500000000, 0.0000672300000000, 0.0005837500000000 ] - [ 0.0005059100000000, 0.0000785500000000, -0.0001221500000000 ] - [ -0.0001624500000000, -0.0000672300000000, 0.0005837500000000 ] - [ 0.0005059100000000, -0.0000785500000000, -0.0001221500000000 ] - [ 0.0004662700000000, -0.0002197200000000, -0.0009815100000000 ] - [ -0.0005312600000000, 0.0000190400000000, -0.0001978800000000 ] - [ 0.0007040800000000, 0.0000000000000000, -0.0004198600000000 ] - [ -0.0004837400000000, 0.0000000000000000, -0.0000760700000000 ] - [ 0.0004662700000000, 0.0002197200000000, -0.0009815100000000 ] - [ -0.0005312600000000, -0.0000190400000000, -0.0001978800000000 ] - [ 0.0036180500000000, -0.0031095400000000, -0.0011554500000000 ] - [ 0.0002089700000000, 0.0000837800000000, -0.0000534700000000 ] - [ 0.0010626500000000, 0.0000000000000000, -0.0001003900000000 ] - [ -0.0000878900000000, 0.0000000000000000, 0.0000301200000000 ] - [ 0.0036180500000000, 0.0031095400000000, -0.0011554500000000 ] - [ 0.0002089700000000, -0.0000837800000000, -0.0000534700000000 ] - [ -0.0002102000000000, 0.0000000000000000, -0.0004787800000000 ] - [ -0.0008165400000000, 0.0000000000000000, 0.0000918500000000 ] - [ -0.0001862100000000, 0.0000263800000000, -0.0001759000000000 ] - [ -0.0008568500000000, 0.0000466000000000, 0.0000902200000000 ] - [ -0.0001862100000000, -0.0000263800000000, -0.0001759000000000 ] - [ -0.0008568500000000, -0.0000466000000000, 0.0000902200000000 ] - [ 0.0000791300000000, -0.0000458000000000, -0.0000204700000000 ] - [ 0.0026054400000000, 0.0029103400000000, -0.0021187200000000 ] - [ 0.0000808600000000, 0.0000000000000000, -0.0001014700000000 ] - [ 0.0012327000000000, 0.0000000000000000, -0.0002723900000000 ] - [ 0.0000791300000000, 0.0000458000000000, -0.0000204700000000 ] - [ 0.0026054400000000, -0.0029103400000000, -0.0021187200000000 ] - [ -0.0002102000000000, 0.0000000000000000, 0.0000915800000000 ] - [ -0.0010162000000000, 0.0000000000000000, 0.0000104600000000 ] - [ -0.0001708500000000, 0.0000642200000000, 0.0001077300000000 ] - [ -0.0009463800000000, 0.0000420600000000, -0.0000091600000000 ] - [ -0.0001708500000000, -0.0000642200000000, 0.0001077300000000 ] - [ -0.0009463800000000, -0.0000420600000000, -0.0000091600000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026280200000000, 0.0000000000000000, -0.0013616900000000 ] - [ -0.0005365300000000, 0.0000000000000000, 0.0011264400000000 ] - [ 0.0003403600000000, 0.0004761900000000, 0.0007014300000000 ] - [ -0.0005763800000000, 0.0000762900000000, 0.0010802900000000 ] - [ 0.0003403600000000, -0.0004761900000000, 0.0007014300000000 ] - [ -0.0005763800000000, -0.0000762900000000, 0.0010802900000000 ] - [ -0.0042590600000000, 0.0051703600000000, -0.0053761400000000 ] - [ -0.0004138300000000, -0.0000180000000000, -0.0010253900000000 ] - [ 0.0002780800000000, 0.0000000000000000, -0.0007505800000000 ] - [ -0.0003788800000000, 0.0000000000000000, -0.0010362700000000 ] - [ -0.0042590600000000, -0.0051703600000000, -0.0053761400000000 ] - [ -0.0004138300000000, 0.0000180000000000, -0.0010253900000000 ] - [ -0.0001355100000000, 0.0000000000000000, -0.0009783400000000 ] - [ 0.0004309900000000, 0.0000000000000000, -0.0010884500000000 ] - [ -0.0001962100000000, -0.0000029200000000, -0.0009260900000000 ] - [ 0.0004269400000000, -0.0001260500000000, -0.0011214800000000 ] - [ -0.0001962100000000, 0.0000029200000000, -0.0009260900000000 ] - [ 0.0004269400000000, 0.0001260500000000, -0.0011214800000000 ] - [ -0.0007678000000000, -0.0002920700000000, -0.0001270300000000 ] - [ -0.0003405100000000, -0.0000336400000000, 0.0010422900000000 ] - [ -0.0000161200000000, 0.0000000000000000, 0.0007832900000000 ] - [ -0.0003774100000000, 0.0000000000000000, 0.0010991000000000 ] - [ -0.0007678000000000, 0.0002920700000000, -0.0001270300000000 ] - [ -0.0003405100000000, 0.0000336400000000, 0.0010422900000000 ] - [ 0.0496900000000000, 0.0000000000000000, 0.0497695600000000 ] - [ 0.0000409900000000, 0.0000000000000000, -0.0002327300000000 ] - [ 0.0019229800000000, -0.0004944400000000, 0.0011580700000000 ] - [ 0.0000781900000000, 0.0000195500000000, -0.0002289500000000 ] - [ 0.0019229800000000, 0.0004944400000000, 0.0011580700000000 ] - [ 0.0000781900000000, -0.0000195500000000, -0.0002289500000000 ] - [ -0.0010659900000000, 0.0000981100000000, -0.0010168800000000 ] - [ -0.0001572500000000, 0.0000532400000000, 0.0003945700000000 ] - [ -0.0005649000000000, 0.0000000000000000, -0.0001817300000000 ] - [ -0.0003835000000000, 0.0000000000000000, 0.0005560500000000 ] - [ -0.0010659900000000, -0.0000981100000000, -0.0010168800000000 ] - [ -0.0001572500000000, -0.0000532400000000, 0.0003945700000000 ] - [ 0.0008877600000000, 0.0000000000000000, 0.0000112700000000 ] - [ 0.0008771100000000, 0.0000000000000000, 0.0004372700000000 ] - [ -0.0001220600000000, 0.0002753600000000, 0.0004577800000000 ] - [ -0.0001248300000000, -0.0003184700000000, -0.0010194700000000 ] - [ -0.0001220600000000, -0.0002753600000000, 0.0004577800000000 ] - [ -0.0001248300000000, 0.0003184700000000, -0.0010194700000000 ] - [ -0.0002455900000000, -0.0000839000000000, -0.0004015800000000 ] - [ -0.0007030200000000, 0.0000036000000000, 0.0000739500000000 ] - [ -0.0000621700000000, 0.0000000000000000, -0.0002238700000000 ] - [ -0.0006921900000000, 0.0000000000000000, 0.0000776600000000 ] - [ -0.0002455900000000, 0.0000839000000000, -0.0004015800000000 ] - [ -0.0007030200000000, -0.0000036000000000, 0.0000739500000000 ] - [ 0.0001945200000000, 0.0000000000000000, -0.0000384100000000 ] - [ -0.0000299100000000, 0.0000000000000000, 0.0001836800000000 ] - [ 0.0006636000000000, 0.0000110900000000, 0.0004539400000000 ] - [ -0.0000030700000000, -0.0000202700000000, 0.0001896600000000 ] - [ 0.0006636000000000, -0.0000110900000000, 0.0004539400000000 ] - [ -0.0000030700000000, 0.0000202700000000, 0.0001896600000000 ] - [ -0.0005449700000000, -0.0000117900000000, -0.0004340500000000 ] - [ -0.0004534400000000, 0.0000066700000000, -0.0005601500000000 ] - [ -0.0002165900000000, 0.0000000000000000, -0.0003045100000000 ] - [ -0.0003418300000000, 0.0000000000000000, -0.0005352100000000 ] - [ -0.0005449700000000, 0.0000117900000000, -0.0004340500000000 ] - [ -0.0004534400000000, -0.0000066700000000, -0.0005601500000000 ] - [ 0.0000841400000000, 0.0000000000000000, -0.0001736600000000 ] - [ 0.0000474600000000, 0.0000000000000000, -0.0002620300000000 ] - [ -0.0000248800000000, 0.0003986800000000, -0.0002416300000000 ] - [ -0.0009085600000000, -0.0003324900000000, 0.0006497600000000 ] - [ -0.0000248800000000, -0.0003986800000000, -0.0002416300000000 ] - [ -0.0009085600000000, 0.0003324900000000, 0.0006497600000000 ] - [ 0.0017891400000000, 0.0010814800000000, 0.0008682100000000 ] - [ -0.0005843700000000, 0.0000131900000000, 0.0004101500000000 ] - [ 0.0001975800000000, 0.0000000000000000, 0.0000119800000000 ] - [ -0.0005680600000000, 0.0000000000000000, 0.0004425500000000 ] - [ 0.0017891400000000, -0.0010814800000000, 0.0008682100000000 ] - [ -0.0005843700000000, -0.0000131900000000, 0.0004101500000000 ] - [ -0.0276603900000000, 0.0000000000000000, -0.0467953700000000 ] - [ 0.0005538200000000, 0.0000000000000000, -0.0000875600000000 ] - [ -0.0022488500000000, -0.0019508700000000, -0.0016388000000000 ] - [ 0.0005930300000000, 0.0000200200000000, -0.0001232500000000 ] - [ -0.0022488500000000, 0.0019508700000000, -0.0016388000000000 ] - [ 0.0005930300000000, -0.0000200200000000, -0.0001232500000000 ] - [ 0.0011218700000000, -0.0001364000000000, 0.0020894900000000 ] - [ 0.0010918600000000, -0.0003931900000000, -0.0005324700000000 ] - [ 0.0002315100000000, 0.0000000000000000, 0.0002467000000000 ] - [ 0.0011330900000000, 0.0000000000000000, 0.0001768700000000 ] - [ 0.0011218700000000, 0.0001364000000000, 0.0020894900000000 ] - [ 0.0010918600000000, 0.0003931900000000, -0.0005324700000000 ] - [ 0.0001605900000000, 0.0000000000000000, 0.0005314300000000 ] - [ 0.0006762900000000, 0.0000000000000000, 0.0007067500000000 ] - [ 0.0001861200000000, -0.0000819400000000, -0.0000343800000000 ] - [ -0.0004613900000000, -0.0000844700000000, 0.0006616600000000 ] - [ 0.0001861200000000, 0.0000819400000000, -0.0000343800000000 ] - [ -0.0004613900000000, 0.0000844700000000, 0.0006616600000000 ] - [ -0.0004895800000000, 0.0002456600000000, 0.0004351200000000 ] - [ 0.0004984000000000, -0.0000012800000000, -0.0003460800000000 ] - [ -0.0007306200000000, 0.0000000000000000, -0.0001204600000000 ] - [ 0.0004509100000000, 0.0000000000000000, -0.0004607100000000 ] - [ -0.0004895800000000, -0.0002456600000000, 0.0004351200000000 ] - [ 0.0004984000000000, 0.0000012800000000, -0.0003460800000000 ] - [ -0.0026464400000000, 0.0031704500000000, 0.0012501400000000 ] - [ 0.0008354600000000, -0.0001186900000000, 0.0000659500000000 ] - [ -0.0000195200000000, 0.0000000000000000, 0.0001246300000000 ] - [ 0.0011225000000000, 0.0000000000000000, -0.0000072600000000 ] - [ -0.0026464400000000, -0.0031704500000000, 0.0012501400000000 ] - [ 0.0008354600000000, 0.0001186900000000, 0.0000659500000000 ] - [ -0.0008294900000000, 0.0000000000000000, 0.0004398500000000 ] - [ -0.0002279200000000, 0.0000000000000000, -0.0001129800000000 ] - [ -0.0008584500000000, 0.0000125900000000, 0.0001605900000000 ] - [ -0.0001940600000000, -0.0000086200000000, -0.0001022800000000 ] - [ -0.0008584500000000, -0.0000125900000000, 0.0001605900000000 ] - [ -0.0001940600000000, 0.0000086200000000, -0.0001022800000000 ] - [ 0.0009651400000000, 0.0000085800000000, 0.0000074900000000 ] - [ -0.0014364900000000, -0.0028173700000000, 0.0020565700000000 ] - [ 0.0009580500000000, 0.0000000000000000, 0.0000797800000000 ] - [ -0.0001770500000000, 0.0000000000000000, 0.0002470700000000 ] - [ 0.0009651400000000, -0.0000085800000000, 0.0000074900000000 ] - [ -0.0014364900000000, 0.0028173700000000, 0.0020565700000000 ] - [ -0.0008253800000000, 0.0000000000000000, -0.0000712700000000 ] - [ -0.0000321200000000, 0.0000000000000000, 0.0000112400000000 ] - [ -0.0008706200000000, -0.0000253400000000, -0.0000935500000000 ] - [ -0.0001060000000000, -0.0000043900000000, 0.0000224900000000 ] - [ -0.0008706200000000, 0.0000253400000000, -0.0000935500000000 ] - [ -0.0001060000000000, 0.0000043900000000, 0.0000224900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001443400000000, -0.0000493100000000, 0.0010016600000000 ] - [ 0.0001137000000000, -0.0001014200000000, 0.0009586900000000 ] - [ 0.0000578600000000, 0.0003377700000000, 0.0009962100000000 ] - [ 0.0001010200000000, 0.0000695500000000, 0.0009037800000000 ] - [ 0.0001808100000000, 0.0003255400000000, 0.0009340000000000 ] - [ 0.0001350100000000, 0.0000562300000000, 0.0010206700000000 ] - [ -0.0022924000000000, 0.0010710100000000, -0.0043038700000000 ] - [ -0.0000861800000000, 0.0000057900000000, -0.0009583700000000 ] - [ -0.0001108600000000, 0.0009093600000000, -0.0009582800000000 ] - [ -0.0001126900000000, -0.0000109400000000, -0.0009592000000000 ] - [ 0.0020351300000000, 0.0010965000000000, 0.0023542800000000 ] - [ -0.0001478500000000, 0.0000192600000000, -0.0009670200000000 ] - [ 0.0001129300000000, -0.0000040600000000, -0.0009590400000000 ] - [ 0.0001135200000000, -0.0001434400000000, -0.0009594500000000 ] - [ 0.0000212400000000, 0.0000256600000000, -0.0009303300000000 ] - [ 0.0001289200000000, 0.0001028700000000, -0.0009945400000000 ] - [ 0.0002140600000000, 0.0000123100000000, -0.0009947900000000 ] - [ 0.0001062100000000, 0.0000910600000000, -0.0009315400000000 ] - [ 0.0005943400000000, 0.0003006400000000, 0.0015815700000000 ] - [ -0.0001131900000000, -0.0000898000000000, 0.0009748800000000 ] - [ -0.0001137700000000, 0.0001079300000000, 0.0009590700000000 ] - [ -0.0001131500000000, 0.0003225100000000, 0.0009597700000000 ] - [ -0.0008250200000000, 0.0003138200000000, 0.0003464900000000 ] - [ -0.0001219400000000, -0.0000773000000000, 0.0009506000000000 ] - [ 0.0002193400000000, -0.0320553500000000, -0.0003409000000000 ] - [ 0.0003731200000000, -0.0000305400000000, -0.0000586800000000 ] - [ -0.0001175700000000, 0.0034826200000000, -0.0010784200000000 ] - [ 0.0003914700000000, 0.0000054800000000, -0.0000226200000000 ] - [ 0.0008543800000000, 0.0034140500000000, 0.0009481800000000 ] - [ 0.0003466700000000, 0.0000031200000000, -0.0000924200000000 ] - [ -0.0004631400000000, 0.0001242700000000, -0.0001639300000000 ] - [ -0.0004201100000000, -0.0000939300000000, 0.0000207700000000 ] - [ -0.0003717300000000, 0.0000632500000000, 0.0000591100000000 ] - [ -0.0003725600000000, 0.0001993200000000, 0.0000578600000000 ] - [ -0.0002661400000000, 0.0001280200000000, 0.0002830900000000 ] - [ -0.0003181300000000, -0.0000919100000000, 0.0000933300000000 ] - [ 0.0003754500000000, 0.0001541100000000, 0.0000577800000000 ] - [ 0.0003717800000000, 0.0001541600000000, 0.0000580800000000 ] - [ 0.0000544100000000, 0.0001009600000000, 0.0003654500000000 ] - [ 0.0006503500000000, 0.0001021900000000, 0.0006214200000000 ] - [ 0.0006852900000000, 0.0000989600000000, -0.0002511700000000 ] - [ 0.0000894900000000, 0.0000977000000000, -0.0004996300000000 ] - [ -0.0002832200000000, 0.0001508500000000, 0.0000308600000000 ] - [ -0.0003692400000000, -0.0000160600000000, -0.0000520600000000 ] - [ -0.0003733200000000, 0.0000833100000000, -0.0000586600000000 ] - [ -0.0003723100000000, 0.0000911400000000, -0.0000574900000000 ] - [ -0.0004549800000000, 0.0001531200000000, -0.0001446400000000 ] - [ -0.0003678000000000, -0.0000139900000000, -0.0000615200000000 ] - [ 0.0002458300000000, 0.0001442200000000, 0.0002992700000000 ] - [ 0.0002458700000000, -0.0000561700000000, 0.0003001800000000 ] - [ 0.0003939100000000, -0.0000275500000000, 0.0003770500000000 ] - [ 0.0002430800000000, 0.0000533800000000, 0.0002952700000000 ] - [ 0.0001016300000000, -0.0000444300000000, 0.0002242600000000 ] - [ 0.0002519500000000, 0.0000346100000000, 0.0003062000000000 ] - [ -0.0007648100000000, 0.0000151100000000, -0.0004889200000000 ] - [ -0.0001174700000000, -0.0001699400000000, -0.0002183100000000 ] - [ -0.0002445400000000, 0.0001048000000000, -0.0002995400000000 ] - [ -0.0002455900000000, 0.0002391500000000, -0.0003005300000000 ] - [ 0.0002675100000000, 0.0000333200000000, -0.0001121800000000 ] - [ -0.0003774500000000, -0.0001507000000000, -0.0003822500000000 ] - [ 0.0002489200000000, -0.0002088200000000, -0.0003010100000000 ] - [ 0.0002458700000000, 0.0000372200000000, -0.0002999800000000 ] - [ 0.0001220300000000, 0.0003305800000000, -0.0003825500000000 ] - [ 0.0006660500000000, 0.0001421100000000, -0.0007190100000000 ] - [ 0.0003753200000000, 0.0003138600000000, -0.0002218600000000 ] - [ -0.0001711700000000, 0.0001248900000000, 0.0001166500000000 ] - [ -0.0008546700000000, 0.0014799300000000, -0.0027086300000000 ] - [ -0.0002351800000000, 0.0000061600000000, 0.0003043300000000 ] - [ -0.0002474800000000, 0.0006458100000000, 0.0003017500000000 ] - [ -0.0002448500000000, 0.0000071500000000, 0.0002994800000000 ] - [ 0.0003565100000000, 0.0015033900000000, 0.0032822100000000 ] - [ -0.0002582100000000, 0.0000248700000000, 0.0002958400000000 ] - [ 0.0001323800000000, 0.0070175500000000, 0.0000254300000000 ] - [ 0.0000138000000000, 0.0000832800000000, -0.0002684200000000 ] - [ 0.0002928000000000, -0.0002023300000000, -0.0009749400000000 ] - [ -0.0000202000000000, -0.0000552500000000, -0.0002744600000000 ] - [ -0.0002751200000000, -0.0002317500000000, 0.0003883200000000 ] - [ 0.0000479600000000, -0.0000366900000000, -0.0002688500000000 ] - [ 0.0000128900000000, 0.0002316000000000, 0.0009956500000000 ] - [ -0.0002523500000000, 0.0003679300000000, 0.0004697600000000 ] - [ -0.0000191900000000, -0.0006123700000000, 0.0002684400000000 ] - [ -0.0000156700000000, -0.0006358900000000, 0.0002693600000000 ] - [ -0.0000637800000000, 0.0001946200000000, -0.0004404900000000 ] - [ 0.0002190800000000, 0.0003494100000000, 0.0000767600000000 ] - [ 0.0000135400000000, 0.0005659800000000, 0.0002722300000000 ] - [ 0.0000172700000000, 0.0007299500000000, 0.0002696800000000 ] - [ -0.0000214800000000, -0.0003362300000000, 0.0002645600000000 ] - [ 0.0000326600000000, 0.0000104400000000, 0.0001306400000000 ] - [ 0.0000457600000000, -0.0003175100000000, 0.0002807600000000 ] - [ 0.0000035000000000, 0.0000235600000000, 0.0004124100000000 ] - [ -0.0000688700000000, 0.0000652300000000, -0.0004752500000000 ] - [ 0.0000271000000000, 0.0000624200000000, -0.0002572100000000 ] - [ -0.0000161300000000, -0.0003134700000000, -0.0002688900000000 ] - [ -0.0000150400000000, -0.0001466300000000, -0.0002699600000000 ] - [ 0.0000385800000000, 0.0000444800000000, -0.0000715400000000 ] - [ -0.0000569600000000, 0.0000446000000000, -0.0002882000000000 ] - [ -0.0016168600000000, 0.0018536000000000, 0.0016930700000000 ] - [ 0.0004492300000000, 0.0000471300000000, 0.0000102200000000 ] - [ 0.0005160000000000, -0.0006263500000000, 0.0000144200000000 ] - [ 0.0005198800000000, -0.0001247100000000, 0.0000116600000000 ] - [ 0.0026034700000000, 0.0018734000000000, -0.0016281000000000 ] - [ 0.0005976400000000, 0.0000840700000000, 0.0000034500000000 ] - [ -0.0005210200000000, -0.0000265700000000, -0.0000178700000000 ] - [ -0.0005210800000000, -0.0000135000000000, -0.0000111700000000 ] - [ -0.0005398400000000, 0.0000112400000000, -0.0000221600000000 ] - [ -0.0005154000000000, 0.0000150900000000, -0.0000143400000000 ] - [ -0.0005070500000000, -0.0000267800000000, 0.0000059400000000 ] - [ -0.0005326900000000, -0.0000225800000000, 0.0000008700000000 ] - [ 0.0005715200000000, 0.0000267300000000, 0.0000035900000000 ] - [ 0.0041851900000000, 0.0025968500000000, -0.0016554900000000 ] - [ 0.0005208700000000, -0.0000940200000000, -0.0000098800000000 ] - [ 0.0005267200000000, -0.0006588000000000, -0.0000120000000000 ] - [ 0.0004753600000000, 0.0000638800000000, -0.0000155600000000 ] - [ -0.0030296500000000, 0.0026038800000000, 0.0016234900000000 ] - [ -0.0005205500000000, 0.0001529000000000, 0.0000114500000000 ] - [ -0.0005230200000000, -0.0000116600000000, 0.0000105800000000 ] - [ -0.0006433000000000, -0.0000884300000000, 0.0001107200000000 ] - [ -0.0004961800000000, 0.0000225600000000, 0.0000033600000000 ] - [ -0.0004034700000000, -0.0001250500000000, -0.0000982100000000 ] - [ -0.0005548900000000, -0.0000151200000000, 0.0000094400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0093429000000000, 0.0000000000000000, 0.0116414800000000 ] - [ 0.0001317800000000, 0.0000000000000000, 0.0009204300000000 ] - [ 0.0006413300000000, -0.0007358000000000, 0.0009212000000000 ] - [ 0.0001328900000000, 0.0000006900000000, 0.0009094100000000 ] - [ 0.0006413300000000, 0.0007358000000000, 0.0009212000000000 ] - [ 0.0001328900000000, -0.0000006900000000, 0.0009094100000000 ] - [ 0.0038422400000000, -0.0050319100000000, -0.0005295300000000 ] - [ 0.0000213900000000, -0.0000083900000000, -0.0010380900000000 ] - [ 0.0000263000000000, 0.0000000000000000, -0.0014856900000000 ] - [ 0.0000383100000000, 0.0000000000000000, -0.0010516900000000 ] - [ 0.0038422400000000, 0.0050319100000000, -0.0005295300000000 ] - [ 0.0000213900000000, 0.0000083900000000, -0.0010380900000000 ] - [ 0.0000680700000000, 0.0000000000000000, -0.0008567800000000 ] - [ 0.0001555000000000, 0.0000000000000000, -0.0006240200000000 ] - [ 0.0000890500000000, 0.0000174900000000, -0.0008497500000000 ] - [ 0.0001793400000000, 0.0002343900000000, -0.0005326500000000 ] - [ 0.0000890500000000, -0.0000174900000000, -0.0008497500000000 ] - [ 0.0001793400000000, -0.0002343900000000, -0.0005326500000000 ] - [ 0.0010211200000000, 0.0003092900000000, 0.0023317000000000 ] - [ -0.0002709200000000, -0.0000008300000000, 0.0010875800000000 ] - [ -0.0001680100000000, 0.0000000000000000, 0.0011222500000000 ] - [ -0.0004092300000000, 0.0000000000000000, 0.0013189700000000 ] - [ 0.0010211200000000, -0.0003092900000000, 0.0023317000000000 ] - [ -0.0002709200000000, 0.0000008300000000, 0.0010875800000000 ] - [ -0.0476933200000000, 0.0000000000000000, -0.1487682100000000 ] - [ 0.0005441800000000, 0.0000000000000000, -0.0002212000000000 ] - [ -0.0008318000000000, 0.0009948500000000, -0.0045642400000000 ] - [ 0.0005385600000000, -0.0000349800000000, -0.0002748000000000 ] - [ -0.0008318000000000, -0.0009948500000000, -0.0045642400000000 ] - [ 0.0005385600000000, 0.0000349800000000, -0.0002748000000000 ] - [ 0.0007070700000000, -0.0002227300000000, 0.0018955400000000 ] - [ -0.0007066700000000, -0.0000362400000000, -0.0000505900000000 ] - [ -0.0001295400000000, 0.0000000000000000, 0.0005355700000000 ] - [ -0.0008745900000000, 0.0000000000000000, -0.0001838700000000 ] - [ 0.0007070700000000, 0.0002227300000000, 0.0018955400000000 ] - [ -0.0007066700000000, 0.0000362400000000, -0.0000505900000000 ] - [ 0.0007590600000000, 0.0000000000000000, -0.0000381900000000 ] - [ 0.0003271100000000, 0.0000000000000000, -0.0000436000000000 ] - [ -0.0007195100000000, 0.0005600700000000, 0.0004293600000000 ] - [ 0.0007668500000000, 0.0003040100000000, 0.0004143200000000 ] - [ -0.0007195100000000, -0.0005600700000000, 0.0004293600000000 ] - [ 0.0007668500000000, -0.0003040100000000, 0.0004143200000000 ] - [ -0.0007102600000000, -0.0000875800000000, 0.0011462300000000 ] - [ -0.0002361000000000, -0.0000044500000000, 0.0003749200000000 ] - [ -0.0005352300000000, 0.0000000000000000, 0.0007147500000000 ] - [ -0.0002358200000000, 0.0000000000000000, 0.0005286000000000 ] - [ -0.0007102600000000, 0.0000875800000000, 0.0011462300000000 ] - [ -0.0002361000000000, 0.0000044500000000, 0.0003749200000000 ] - [ 0.0000490000000000, 0.0000000000000000, 0.0011610700000000 ] - [ 0.0003433400000000, 0.0000000000000000, 0.0004339600000000 ] - [ 0.0005735000000000, 0.0000563000000000, 0.0007190400000000 ] - [ 0.0003268500000000, 0.0000053900000000, 0.0004455000000000 ] - [ 0.0005735000000000, -0.0000563000000000, 0.0007190400000000 ] - [ 0.0003268500000000, -0.0000053900000000, 0.0004455000000000 ] - [ -0.0007589500000000, 0.0000166200000000, -0.0004770800000000 ] - [ 0.0002628000000000, 0.0001216900000000, -0.0000218600000000 ] - [ 0.0000758700000000, 0.0000000000000000, -0.0001923500000000 ] - [ 0.0000471500000000, 0.0000000000000000, 0.0000473100000000 ] - [ -0.0007589500000000, -0.0000166200000000, -0.0004770800000000 ] - [ 0.0002628000000000, -0.0001216900000000, -0.0000218600000000 ] - [ 0.0011410900000000, 0.0000000000000000, -0.0007366500000000 ] - [ 0.0004159800000000, 0.0000000000000000, -0.0003606700000000 ] - [ 0.0009855100000000, -0.0004799400000000, -0.0007047100000000 ] - [ 0.0004509500000000, 0.0000835500000000, -0.0005492900000000 ] - [ 0.0009855100000000, 0.0004799400000000, -0.0007047100000000 ] - [ 0.0004509500000000, -0.0000835500000000, -0.0005492900000000 ] - [ -0.0037326600000000, -0.0100690200000000, 0.0061203300000000 ] - [ -0.0000445000000000, -0.0000234600000000, 0.0001227600000000 ] - [ -0.0003687600000000, 0.0000000000000000, 0.0001597100000000 ] - [ -0.0000440600000000, 0.0000000000000000, 0.0001033500000000 ] - [ -0.0037326600000000, 0.0100690200000000, 0.0061203300000000 ] - [ -0.0000445000000000, 0.0000234600000000, 0.0001227600000000 ] - [ 0.0454818000000000, 0.0000000000000000, 0.1159030000000000 ] - [ -0.0002947000000000, 0.0000000000000000, -0.0001242000000000 ] - [ 0.0000575600000000, 0.0050154200000000, 0.0052871000000000 ] - [ -0.0002623000000000, -0.0000208700000000, -0.0000632800000000 ] - [ 0.0000575600000000, -0.0050154200000000, 0.0052871000000000 ] - [ -0.0002623000000000, 0.0000208700000000, -0.0000632800000000 ] - [ -0.0036224500000000, 0.0028161700000000, -0.0001400200000000 ] - [ -0.0002078800000000, 0.0000202100000000, 0.0005394900000000 ] - [ -0.0004992400000000, 0.0000000000000000, 0.0004007700000000 ] - [ -0.0002055600000000, 0.0000000000000000, 0.0007040800000000 ] - [ -0.0036224500000000, -0.0028161700000000, -0.0001400200000000 ] - [ -0.0002078800000000, -0.0000202100000000, 0.0005394900000000 ] - [ -0.0000701000000000, 0.0000000000000000, 0.0007999400000000 ] - [ -0.0010466900000000, 0.0000000000000000, -0.0002144700000000 ] - [ -0.0004041500000000, -0.0001991300000000, -0.0002621600000000 ] - [ -0.0003300300000000, -0.0006525200000000, -0.0000687300000000 ] - [ -0.0004041500000000, 0.0001991300000000, -0.0002621600000000 ] - [ -0.0003300300000000, 0.0006525200000000, -0.0000687300000000 ] - [ -0.0000821700000000, -0.0003326900000000, -0.0020596100000000 ] - [ 0.0000983100000000, -0.0000025100000000, -0.0006889000000000 ] - [ 0.0000091400000000, 0.0000000000000000, -0.0009863800000000 ] - [ 0.0001493500000000, 0.0000000000000000, -0.0010113000000000 ] - [ -0.0000821700000000, 0.0003326900000000, -0.0020596100000000 ] - [ 0.0000983100000000, 0.0000025100000000, -0.0006889000000000 ] - [ 0.0026162900000000, -0.0000322000000000, -0.0002625600000000 ] - [ 0.0002575200000000, 0.0000192500000000, 0.0001198900000000 ] - [ 0.0000195700000000, 0.0000000000000000, 0.0005539800000000 ] - [ 0.0001416100000000, 0.0000000000000000, 0.0001505400000000 ] - [ 0.0026162900000000, 0.0000322000000000, -0.0002625600000000 ] - [ 0.0002575200000000, -0.0000192500000000, 0.0001198900000000 ] - [ 0.0003341400000000, 0.0000000000000000, -0.0018014500000000 ] - [ -0.0006090500000000, 0.0000000000000000, -0.0001669100000000 ] - [ -0.0002090600000000, 0.0001004700000000, -0.0006749600000000 ] - [ -0.0006051600000000, 0.0000057300000000, -0.0001727400000000 ] - [ -0.0002090600000000, -0.0001004700000000, -0.0006749600000000 ] - [ -0.0006051600000000, -0.0000057300000000, -0.0001727400000000 ] - [ 0.0003954400000000, 0.0000461000000000, 0.0004903100000000 ] - [ -0.0027323100000000, -0.0033883300000000, 0.0024992800000000 ] - [ 0.0005777700000000, 0.0000000000000000, 0.0007153900000000 ] - [ 0.0009502800000000, 0.0000000000000000, 0.0003183700000000 ] - [ 0.0003954400000000, -0.0000461000000000, 0.0004903100000000 ] - [ -0.0027323100000000, 0.0033883300000000, 0.0024992800000000 ] - [ 0.0005178200000000, 0.0000000000000000, -0.0010051500000000 ] - [ -0.0013237000000000, 0.0000000000000000, -0.0002363600000000 ] - [ 0.0001293100000000, 0.0003021800000000, -0.0007469300000000 ] - [ -0.0011967700000000, 0.0000827200000000, -0.0001836900000000 ] - [ 0.0001293100000000, -0.0003021800000000, -0.0007469300000000 ] - [ -0.0011967700000000, -0.0000827200000000, -0.0001836900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0091736600000000, 0.0000000000000000, -0.0098276800000000 ] - [ 0.0000873500000000, 0.0000000000000000, 0.0010009300000000 ] - [ -0.0004089200000000, 0.0007448200000000, 0.0010107800000000 ] - [ 0.0000938300000000, 0.0000136000000000, 0.0010186300000000 ] - [ -0.0004089200000000, -0.0007448200000000, 0.0010107800000000 ] - [ 0.0000938300000000, -0.0000136000000000, 0.0010186300000000 ] - [ -0.0040710500000000, 0.0050288700000000, -0.0013430700000000 ] - [ -0.0002556700000000, -0.0000053800000000, -0.0008903200000000 ] - [ -0.0002439500000000, 0.0000000000000000, -0.0004308500000000 ] - [ -0.0002631900000000, 0.0000000000000000, -0.0008697500000000 ] - [ -0.0040710500000000, -0.0050288700000000, -0.0013430700000000 ] - [ -0.0002556700000000, 0.0000053800000000, -0.0008903200000000 ] - [ 0.0001531100000000, 0.0000000000000000, -0.0010635100000000 ] - [ 0.0000682400000000, 0.0000000000000000, -0.0012980000000000 ] - [ 0.0001406300000000, -0.0000050500000000, -0.0010782100000000 ] - [ 0.0000561400000000, -0.0002184200000000, -0.0013943200000000 ] - [ 0.0001406300000000, 0.0000050500000000, -0.0010782100000000 ] - [ 0.0000561400000000, 0.0002184200000000, -0.0013943200000000 ] - [ -0.0012350400000000, -0.0003216100000000, -0.0003928700000000 ] - [ 0.0000369700000000, -0.0000131700000000, 0.0008417500000000 ] - [ -0.0000521400000000, 0.0000000000000000, 0.0007985000000000 ] - [ 0.0001852000000000, 0.0000000000000000, 0.0006062900000000 ] - [ -0.0012350400000000, 0.0003216100000000, -0.0003928700000000 ] - [ 0.0000369700000000, 0.0000131700000000, 0.0008417500000000 ] - [ 0.0512566600000000, 0.0000000000000000, 0.1544389400000000 ] - [ 0.0001976300000000, 0.0000000000000000, 0.0000983000000000 ] - [ 0.0015929600000000, -0.0010292300000000, 0.0044660200000000 ] - [ 0.0001961000000000, 0.0000374500000000, 0.0001548000000000 ] - [ 0.0015929600000000, 0.0010292300000000, 0.0044660200000000 ] - [ 0.0001961000000000, -0.0000374500000000, 0.0001548000000000 ] - [ -0.0014473800000000, 0.0002218200000000, -0.0017770700000000 ] - [ -0.0000296300000000, 0.0000339400000000, 0.0001730200000000 ] - [ -0.0006135300000000, 0.0000000000000000, -0.0004122500000000 ] - [ 0.0001275800000000, 0.0000000000000000, 0.0003099200000000 ] - [ -0.0014473800000000, -0.0002218200000000, -0.0017770700000000 ] - [ -0.0000296300000000, -0.0000339400000000, 0.0001730200000000 ] - [ -0.0000094400000000, 0.0000000000000000, 0.0001594900000000 ] - [ 0.0004197900000000, 0.0000000000000000, 0.0001541300000000 ] - [ 0.0014505000000000, -0.0005583600000000, -0.0003056100000000 ] - [ -0.0000344900000000, -0.0003101300000000, -0.0003206200000000 ] - [ 0.0014505000000000, 0.0005583600000000, -0.0003056100000000 ] - [ -0.0000344900000000, 0.0003101300000000, -0.0003206200000000 ] - [ -0.0000224500000000, 0.0000854600000000, -0.0012637000000000 ] - [ -0.0005011200000000, 0.0000023500000000, -0.0004913000000000 ] - [ -0.0002053500000000, 0.0000000000000000, -0.0008358400000000 ] - [ -0.0005094900000000, 0.0000000000000000, -0.0006470700000000 ] - [ -0.0000224500000000, -0.0000854600000000, -0.0012637000000000 ] - [ -0.0005011200000000, -0.0000023500000000, -0.0004913000000000 ] - [ 0.0004469300000000, 0.0000000000000000, -0.0005311200000000 ] - [ 0.0001490000000000, 0.0000000000000000, 0.0001665600000000 ] - [ -0.0000745500000000, -0.0000399500000000, -0.0001159400000000 ] - [ 0.0001686600000000, 0.0000130700000000, 0.0001561300000000 ] - [ -0.0000745500000000, 0.0000399500000000, -0.0001159400000000 ] - [ 0.0001686600000000, -0.0000130700000000, 0.0001561300000000 ] - [ 0.0002700800000000, -0.0000351000000000, -0.0001312300000000 ] - [ -0.0007553000000000, -0.0001377200000000, -0.0005822800000000 ] - [ -0.0005673200000000, 0.0000000000000000, -0.0004082500000000 ] - [ -0.0005415000000000, 0.0000000000000000, -0.0006519200000000 ] - [ 0.0002700800000000, 0.0000351000000000, -0.0001312300000000 ] - [ -0.0007553000000000, 0.0001377200000000, -0.0005822800000000 ] - [ -0.0006512900000000, 0.0000000000000000, 0.0001351100000000 ] - [ 0.0000756700000000, 0.0000000000000000, -0.0002392400000000 ] - [ -0.0004885000000000, 0.0004985700000000, 0.0001031100000000 ] - [ 0.0000358100000000, -0.0000722300000000, -0.0000431100000000 ] - [ -0.0004885000000000, -0.0004985700000000, 0.0001031100000000 ] - [ 0.0000358100000000, 0.0000722300000000, -0.0000431100000000 ] - [ 0.0032687500000000, 0.0101424100000000, -0.0055660000000000 ] - [ -0.0004554400000000, 0.0000046500000000, 0.0004809900000000 ] - [ -0.0001257400000000, 0.0000000000000000, 0.0004405300000000 ] - [ -0.0004522200000000, 0.0000000000000000, 0.0004995100000000 ] - [ 0.0032687500000000, -0.0101424100000000, -0.0055660000000000 ] - [ -0.0004554400000000, -0.0000046500000000, 0.0004809900000000 ] - [ -0.0484421600000000, 0.0000000000000000, -0.1222431600000000 ] - [ 0.0003286200000000, 0.0000000000000000, -0.0004119200000000 ] - [ -0.0000251700000000, -0.0050438800000000, -0.0058730000000000 ] - [ 0.0002963800000000, 0.0000031500000000, -0.0004794700000000 ] - [ -0.0000251700000000, 0.0050438800000000, -0.0058730000000000 ] - [ 0.0002963800000000, -0.0000031500000000, -0.0004794700000000 ] - [ 0.0036050100000000, -0.0028199000000000, 0.0006698500000000 ] - [ 0.0001867800000000, -0.0000056700000000, 0.0000003900000000 ] - [ 0.0004661000000000, 0.0000000000000000, 0.0001352000000000 ] - [ 0.0001862900000000, 0.0000000000000000, -0.0001626700000000 ] - [ 0.0036050100000000, 0.0028199000000000, 0.0006698500000000 ] - [ 0.0001867800000000, 0.0000056700000000, 0.0000003900000000 ] - [ 0.0000999500000000, 0.0000000000000000, -0.0002626400000000 ] - [ 0.0010700600000000, 0.0000000000000000, 0.0007674100000000 ] - [ 0.0004225600000000, 0.0001866000000000, 0.0007991100000000 ] - [ 0.0003399100000000, 0.0006251300000000, 0.0006275600000000 ] - [ 0.0004225600000000, -0.0001866000000000, 0.0007991100000000 ] - [ 0.0003399100000000, -0.0006251300000000, 0.0006275600000000 ] - [ 0.0000435800000000, 0.0003468500000000, 0.0015119300000000 ] - [ -0.0001239900000000, 0.0000205800000000, 0.0001435800000000 ] - [ -0.0000432900000000, 0.0000000000000000, 0.0004501000000000 ] - [ -0.0001746100000000, 0.0000000000000000, 0.0004713200000000 ] - [ 0.0000435800000000, -0.0003468500000000, 0.0015119300000000 ] - [ -0.0001239900000000, -0.0000205800000000, 0.0001435800000000 ] - [ -0.0015806600000000, 0.0000208100000000, 0.0002869800000000 ] - [ 0.0007934700000000, -0.0000574000000000, -0.0001053600000000 ] - [ 0.0010111800000000, 0.0000000000000000, -0.0005240300000000 ] - [ 0.0009073500000000, 0.0000000000000000, -0.0001298700000000 ] - [ -0.0015806600000000, -0.0000208100000000, 0.0002869800000000 ] - [ 0.0007934700000000, 0.0000574000000000, -0.0001053600000000 ] - [ -0.0013750000000000, 0.0000000000000000, 0.0017867100000000 ] - [ -0.0004301400000000, 0.0000000000000000, 0.0001434500000000 ] - [ -0.0008390800000000, -0.0000643800000000, 0.0006599600000000 ] - [ -0.0004390400000000, 0.0000314800000000, 0.0001587900000000 ] - [ -0.0008390800000000, 0.0000643800000000, 0.0006599600000000 ] - [ -0.0004390400000000, -0.0000314800000000, 0.0001587900000000 ] - [ 0.0006558900000000, -0.0000829400000000, -0.0005017000000000 ] - [ 0.0038434200000000, 0.0033813700000000, -0.0024759700000000 ] - [ 0.0004689200000000, 0.0000000000000000, -0.0007333000000000 ] - [ 0.0000923200000000, 0.0000000000000000, -0.0003417500000000 ] - [ 0.0006558900000000, 0.0000829400000000, -0.0005017000000000 ] - [ 0.0038434200000000, -0.0033813700000000, -0.0024759700000000 ] - [ -0.0015662800000000, 0.0000000000000000, 0.0010276600000000 ] - [ 0.0002835500000000, 0.0000000000000000, 0.0002587300000000 ] - [ -0.0011816400000000, -0.0002663500000000, 0.0007592300000000 ] - [ 0.0001511000000000, -0.0000457900000000, 0.0001965400000000 ] - [ -0.0011816400000000, 0.0002663500000000, 0.0007592300000000 ] - [ 0.0001511000000000, 0.0000457900000000, 0.0001965400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002179300000000, 0.0000000000000000, 0.0006306600000000 ] - [ 0.0002844500000000, 0.0000000000000000, 0.0010386300000000 ] - [ -0.0000344500000000, -0.0001171500000000, 0.0010624800000000 ] - [ 0.0003008800000000, 0.0000376700000000, 0.0010776800000000 ] - [ -0.0000344500000000, 0.0001171500000000, 0.0010624800000000 ] - [ 0.0003008800000000, -0.0000376700000000, 0.0010776800000000 ] - [ -0.0004618500000000, -0.0003583500000000, -0.0007830100000000 ] - [ 0.0002085900000000, 0.0000135400000000, -0.0008986500000000 ] - [ -0.0003218000000000, 0.0000000000000000, -0.0009591000000000 ] - [ 0.0001689700000000, 0.0000000000000000, -0.0009218700000000 ] - [ -0.0004618500000000, 0.0003583500000000, -0.0007830100000000 ] - [ 0.0002085900000000, -0.0000135400000000, -0.0008986500000000 ] - [ 0.0003414600000000, 0.0000000000000000, -0.0010411200000000 ] - [ 0.0142868500000000, 0.0000000000000000, 0.0064108300000000 ] - [ 0.0004370000000000, 0.0000071400000000, -0.0010792100000000 ] - [ 0.0042290200000000, 0.0040667300000000, -0.0008565600000000 ] - [ 0.0004370000000000, -0.0000071400000000, -0.0010792100000000 ] - [ 0.0042290200000000, -0.0040667300000000, -0.0008565600000000 ] - [ 0.0037837200000000, 0.0024162300000000, -0.0011412800000000 ] - [ 0.0003855600000000, -0.0000777100000000, 0.0009909500000000 ] - [ -0.0003337500000000, 0.0000000000000000, 0.0007374900000000 ] - [ 0.0002363700000000, 0.0000000000000000, 0.0007117800000000 ] - [ 0.0037837200000000, -0.0024162300000000, -0.0011412800000000 ] - [ 0.0003855600000000, 0.0000777100000000, 0.0009909500000000 ] - [ 0.0004214700000000, 0.0000000000000000, -0.0002577200000000 ] - [ 0.0006484300000000, 0.0000000000000000, 0.0000360200000000 ] - [ -0.0000462500000000, -0.0001458700000000, 0.0002636700000000 ] - [ 0.0006190900000000, 0.0000041200000000, 0.0000197200000000 ] - [ -0.0000462500000000, 0.0001458700000000, 0.0002636700000000 ] - [ 0.0006190900000000, -0.0000041200000000, 0.0000197200000000 ] - [ -0.0000699200000000, -0.0005135600000000, -0.0004524100000000 ] - [ -0.0001634000000000, 0.0001308700000000, 0.0005687500000000 ] - [ -0.0004018700000000, 0.0000000000000000, 0.0003814600000000 ] - [ -0.0002784000000000, 0.0000000000000000, 0.0003523700000000 ] - [ -0.0000699200000000, 0.0005135600000000, -0.0004524100000000 ] - [ -0.0001634000000000, -0.0001308700000000, 0.0005687500000000 ] - [ 0.0005700100000000, 0.0000000000000000, -0.0001091800000000 ] - [ 0.0005356700000000, 0.0000000000000000, -0.0008323200000000 ] - [ 0.0015288000000000, -0.0004187700000000, -0.0001480400000000 ] - [ 0.0006426800000000, 0.0001259500000000, -0.0006743900000000 ] - [ 0.0015288000000000, 0.0004187700000000, -0.0001480400000000 ] - [ 0.0006426800000000, -0.0001259500000000, -0.0006743900000000 ] - [ -0.0024189500000000, -0.0006235000000000, 0.0034302400000000 ] - [ -0.0000313000000000, 0.0000121800000000, -0.0002646200000000 ] - [ -0.0008151000000000, 0.0000000000000000, 0.0000602300000000 ] - [ -0.0000496500000000, 0.0000000000000000, -0.0002643800000000 ] - [ -0.0024189500000000, 0.0006235000000000, 0.0034302400000000 ] - [ -0.0000313000000000, -0.0000121800000000, -0.0002646200000000 ] - [ -0.0773183700000000, 0.0000000000000000, -0.0402752500000000 ] - [ 0.0005185900000000, 0.0000000000000000, 0.0004200300000000 ] - [ -0.0010713700000000, -0.0004842900000000, -0.0005158800000000 ] - [ 0.0005063000000000, 0.0000178800000000, 0.0004316200000000 ] - [ -0.0010713700000000, 0.0004842900000000, -0.0005158800000000 ] - [ 0.0005063000000000, -0.0000178800000000, 0.0004316200000000 ] - [ 0.0008736500000000, -0.0005976200000000, 0.0000902100000000 ] - [ 0.0000754600000000, 0.0001343400000000, -0.0004166600000000 ] - [ -0.0002441100000000, 0.0000000000000000, -0.0004975100000000 ] - [ 0.0002900100000000, 0.0000000000000000, -0.0002594300000000 ] - [ 0.0008736500000000, 0.0005976200000000, 0.0000902100000000 ] - [ 0.0000754600000000, -0.0001343400000000, -0.0004166600000000 ] - [ 0.0002799300000000, 0.0000000000000000, -0.0003619800000000 ] - [ 0.0002802300000000, 0.0000000000000000, -0.0002010300000000 ] - [ 0.0002685700000000, -0.0002698900000000, -0.0004327800000000 ] - [ 0.0002678200000000, 0.0000381600000000, -0.0001804200000000 ] - [ 0.0002685700000000, 0.0002698900000000, -0.0004327800000000 ] - [ 0.0002678200000000, -0.0000381600000000, -0.0001804200000000 ] - [ -0.0006792000000000, -0.0000334100000000, 0.0005795700000000 ] - [ -0.0000126200000000, -0.0000118800000000, 0.0001793500000000 ] - [ -0.0007255600000000, 0.0000000000000000, 0.0006393500000000 ] - [ 0.0000546900000000, 0.0000000000000000, 0.0001612200000000 ] - [ -0.0006792000000000, 0.0000334100000000, 0.0005795700000000 ] - [ -0.0000126200000000, 0.0000118800000000, 0.0001793500000000 ] - [ 0.0004783100000000, 0.0000000000000000, -0.0001982500000000 ] - [ -0.0003983000000000, 0.0000000000000000, -0.0002981000000000 ] - [ 0.0004916700000000, 0.0003519700000000, -0.0006556100000000 ] - [ -0.0004108200000000, -0.0000580200000000, -0.0002791000000000 ] - [ 0.0004916700000000, -0.0003519700000000, -0.0006556100000000 ] - [ -0.0004108200000000, 0.0000580200000000, -0.0002791000000000 ] - [ -0.0000113500000000, 0.0005897400000000, 0.0006436000000000 ] - [ -0.0002845000000000, -0.0000116600000000, -0.0001869400000000 ] - [ 0.0002770100000000, 0.0000000000000000, -0.0000626600000000 ] - [ -0.0001168200000000, 0.0000000000000000, -0.0000419100000000 ] - [ -0.0000113500000000, -0.0005897400000000, 0.0006436000000000 ] - [ -0.0002845000000000, 0.0000116600000000, -0.0001869400000000 ] - [ -0.0012360600000000, 0.0000000000000000, -0.0000434200000000 ] - [ -0.0013159000000000, 0.0000000000000000, 0.0021865600000000 ] - [ -0.0003077900000000, 0.0002707300000000, 0.0007935100000000 ] - [ 0.0001571600000000, -0.0003761500000000, 0.0008619100000000 ] - [ -0.0003077900000000, -0.0002707300000000, 0.0007935100000000 ] - [ 0.0001571600000000, 0.0003761500000000, 0.0008619100000000 ] - [ 0.0243612700000000, 0.0198520700000000, 0.0156868300000000 ] - [ -0.0005853400000000, -0.0000147600000000, -0.0000463400000000 ] - [ 0.0027219400000000, 0.0000000000000000, -0.0003307000000000 ] - [ -0.0005655400000000, 0.0000000000000000, -0.0000353100000000 ] - [ 0.0243612700000000, -0.0198520700000000, 0.0156868300000000 ] - [ -0.0005853400000000, 0.0000147600000000, -0.0000463400000000 ] - [ -0.0001486900000000, -0.0002843200000000, -0.0003992100000000 ] - [ 0.0000736400000000, -0.0000145900000000, 0.0001066400000000 ] - [ 0.0008852300000000, 0.0000000000000000, 0.0002284400000000 ] - [ 0.0000637300000000, 0.0000000000000000, 0.0000719000000000 ] - [ -0.0001486900000000, 0.0002843200000000, -0.0003992100000000 ] - [ 0.0000736400000000, 0.0000145900000000, 0.0001066400000000 ] - [ -0.0007903700000000, 0.0000000000000000, 0.0000602500000000 ] - [ -0.0011500800000000, 0.0000000000000000, -0.0000733600000000 ] - [ 0.0000345200000000, 0.0003525500000000, 0.0001153400000000 ] - [ -0.0009829600000000, -0.0000053400000000, -0.0000843700000000 ] - [ 0.0000345200000000, -0.0003525500000000, 0.0001153400000000 ] - [ -0.0009829600000000, 0.0000053400000000, -0.0000843700000000 ] - [ 0.0001443200000000, -0.0000689400000000, -0.0001974800000000 ] - [ 0.0010210200000000, -0.0000164300000000, 0.0003316700000000 ] - [ -0.0000039500000000, 0.0000000000000000, -0.0003334200000000 ] - [ 0.0010692200000000, 0.0000000000000000, 0.0002981000000000 ] - [ 0.0001443200000000, 0.0000689400000000, -0.0001974800000000 ] - [ 0.0010210200000000, 0.0000164300000000, 0.0003316700000000 ] - [ -0.0004624200000000, 0.0000000000000000, -0.0011809800000000 ] - [ -0.0007796500000000, 0.0000000000000000, 0.0000584900000000 ] - [ -0.0005265900000000, -0.0000357600000000, -0.0004871000000000 ] - [ -0.0008247800000000, 0.0000671500000000, -0.0000061100000000 ] - [ -0.0005265900000000, 0.0000357600000000, -0.0004871000000000 ] - [ -0.0008247800000000, -0.0000671500000000, -0.0000061100000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000038700000000, 0.0000000000000000, 0.0012862900000000 ] - [ -0.0000592600000000, 0.0000000000000000, 0.0008806900000000 ] - [ 0.0002710600000000, 0.0001316300000000, 0.0008626100000000 ] - [ -0.0000671600000000, -0.0000233700000000, 0.0008479600000000 ] - [ 0.0002710600000000, -0.0001316300000000, 0.0008626100000000 ] - [ -0.0000671600000000, 0.0000233700000000, 0.0008479600000000 ] - [ 0.0002330600000000, 0.0003492400000000, -0.0011446100000000 ] - [ -0.0004446900000000, -0.0000269100000000, -0.0010277300000000 ] - [ 0.0000989000000000, 0.0000000000000000, -0.0009590900000000 ] - [ -0.0003971500000000, 0.0000000000000000, -0.0009977500000000 ] - [ 0.0002330600000000, -0.0003492400000000, -0.0011446100000000 ] - [ -0.0004446900000000, 0.0000269100000000, -0.0010277300000000 ] - [ -0.0001178700000000, 0.0000000000000000, -0.0008780100000000 ] - [ -0.0138717300000000, 0.0000000000000000, -0.0082214400000000 ] - [ -0.0002047400000000, 0.0000064500000000, -0.0008470800000000 ] - [ -0.0039983100000000, -0.0040907200000000, -0.0010637700000000 ] - [ -0.0002047400000000, -0.0000064500000000, -0.0008470800000000 ] - [ -0.0039983100000000, 0.0040907200000000, -0.0010637700000000 ] - [ -0.0040020500000000, -0.0024055800000000, 0.0030464100000000 ] - [ -0.0006230400000000, 0.0000648600000000, 0.0009354200000000 ] - [ 0.0001102200000000, 0.0000000000000000, 0.0011844500000000 ] - [ -0.0004620300000000, 0.0000000000000000, 0.0012103500000000 ] - [ -0.0040020500000000, 0.0024055800000000, 0.0030464100000000 ] - [ -0.0006230400000000, -0.0000648600000000, 0.0009354200000000 ] - [ 0.0003296400000000, 0.0000000000000000, 0.0001430400000000 ] - [ 0.0000945200000000, 0.0000000000000000, -0.0001557000000000 ] - [ 0.0007856800000000, 0.0001497600000000, -0.0003816200000000 ] - [ 0.0001156400000000, -0.0000013700000000, -0.0001357200000000 ] - [ 0.0007856800000000, -0.0001497600000000, -0.0003816200000000 ] - [ 0.0001156400000000, 0.0000013700000000, -0.0001357200000000 ] - [ -0.0006671700000000, 0.0005153100000000, 0.0005740800000000 ] - [ -0.0005732200000000, -0.0001324800000000, -0.0004519700000000 ] - [ -0.0003432400000000, 0.0000000000000000, -0.0002642900000000 ] - [ -0.0004700400000000, 0.0000000000000000, -0.0002388000000000 ] - [ -0.0006671700000000, -0.0005153100000000, 0.0005740800000000 ] - [ -0.0005732200000000, 0.0001324800000000, -0.0004519700000000 ] - [ 0.0001812500000000, 0.0000000000000000, 0.0002284600000000 ] - [ 0.0002048700000000, 0.0000000000000000, 0.0009571300000000 ] - [ -0.0007975300000000, 0.0004217700000000, 0.0002643700000000 ] - [ 0.0000923900000000, -0.0001240400000000, 0.0007967600000000 ] - [ -0.0007975300000000, -0.0004217700000000, 0.0002643700000000 ] - [ 0.0000923900000000, 0.0001240400000000, 0.0007967600000000 ] - [ 0.0016550500000000, 0.0005844300000000, -0.0035683900000000 ] - [ -0.0007084800000000, -0.0000141900000000, 0.0001489500000000 ] - [ 0.0000724900000000, 0.0000000000000000, -0.0001800300000000 ] - [ -0.0006981700000000, 0.0000000000000000, 0.0001464900000000 ] - [ 0.0016550500000000, -0.0005844300000000, -0.0035683900000000 ] - [ -0.0007084800000000, 0.0000141900000000, 0.0001489500000000 ] - [ 0.0768873100000000, 0.0000000000000000, 0.0398048000000000 ] - [ -0.0000284500000000, 0.0000000000000000, 0.0001789700000000 ] - [ 0.0015735800000000, 0.0005001500000000, 0.0011257400000000 ] - [ -0.0000125000000000, 0.0000004000000000, 0.0001682500000000 ] - [ 0.0015735800000000, -0.0005001500000000, 0.0011257400000000 ] - [ -0.0000125000000000, -0.0000004000000000, 0.0001682500000000 ] - [ -0.0013951000000000, 0.0005884000000000, -0.0006936500000000 ] - [ -0.0005807500000000, -0.0001526700000000, -0.0001903100000000 ] - [ -0.0002474900000000, 0.0000000000000000, -0.0001005200000000 ] - [ -0.0007864900000000, 0.0000000000000000, -0.0003412600000000 ] - [ -0.0013951000000000, -0.0005884000000000, -0.0006936500000000 ] - [ -0.0005807500000000, 0.0001526700000000, -0.0001903100000000 ] - [ 0.0002121600000000, 0.0000000000000000, -0.0002379900000000 ] - [ 0.0002124100000000, 0.0000000000000000, -0.0004002400000000 ] - [ 0.0002279400000000, 0.0002909900000000, -0.0001666200000000 ] - [ 0.0002272000000000, -0.0000192600000000, -0.0004219400000000 ] - [ 0.0002279400000000, -0.0002909900000000, -0.0001666200000000 ] - [ 0.0002272000000000, 0.0000192600000000, -0.0004219400000000 ] - [ 0.0001879900000000, 0.0000135200000000, 0.0000199600000000 ] - [ -0.0004847300000000, -0.0000062100000000, 0.0004235100000000 ] - [ 0.0002384800000000, 0.0000000000000000, -0.0000428700000000 ] - [ -0.0005498700000000, 0.0000000000000000, 0.0004409600000000 ] - [ 0.0001879900000000, -0.0000135200000000, 0.0000199600000000 ] - [ -0.0004847300000000, 0.0000062100000000, 0.0004235100000000 ] - [ -0.0004569700000000, 0.0000000000000000, -0.0003406400000000 ] - [ 0.0004312000000000, 0.0000000000000000, -0.0002382000000000 ] - [ -0.0004674300000000, -0.0003731800000000, 0.0001144900000000 ] - [ 0.0004444900000000, 0.0000391800000000, -0.0002649600000000 ] - [ -0.0004674300000000, 0.0003731800000000, 0.0001144900000000 ] - [ 0.0004444900000000, -0.0000391800000000, -0.0002649600000000 ] - [ -0.0000223500000000, -0.0005773000000000, -0.0001040400000000 ] - [ 0.0002550400000000, 0.0000288700000000, 0.0007317800000000 ] - [ -0.0003127700000000, 0.0000000000000000, 0.0005994200000000 ] - [ 0.0000884200000000, 0.0000000000000000, 0.0005846200000000 ] - [ -0.0000223500000000, 0.0005773000000000, -0.0001040400000000 ] - [ 0.0002550400000000, -0.0000288700000000, 0.0007317800000000 ] - [ 0.0012653900000000, 0.0000000000000000, 0.0005836300000000 ] - [ 0.0013998000000000, 0.0000000000000000, -0.0016349400000000 ] - [ 0.0003378100000000, -0.0002916000000000, -0.0002521800000000 ] - [ -0.0001112400000000, 0.0003718400000000, -0.0003245500000000 ] - [ 0.0003378100000000, 0.0002916000000000, -0.0002521800000000 ] - [ -0.0001112400000000, -0.0003718400000000, -0.0003245500000000 ] - [ -0.0239864300000000, -0.0188777800000000, -0.0157461800000000 ] - [ 0.0005603400000000, 0.0000327700000000, -0.0004988800000000 ] - [ -0.0027758200000000, 0.0000000000000000, -0.0002344800000000 ] - [ 0.0005395000000000, 0.0000000000000000, -0.0005020400000000 ] - [ -0.0239864300000000, 0.0188777800000000, -0.0157461800000000 ] - [ 0.0005603400000000, -0.0000327700000000, -0.0004988800000000 ] - [ 0.0011989500000000, 0.0002542600000000, 0.0004123000000000 ] - [ 0.0009781800000000, -0.0000228100000000, -0.0000936900000000 ] - [ 0.0001550300000000, 0.0000000000000000, -0.0002075000000000 ] - [ 0.0009825800000000, 0.0000000000000000, -0.0000508300000000 ] - [ 0.0011989500000000, -0.0002542600000000, 0.0004123000000000 ] - [ 0.0009781800000000, 0.0000228100000000, -0.0000936900000000 ] - [ -0.0003072900000000, 0.0000000000000000, -0.0000052400000000 ] - [ 0.0001083900000000, 0.0000000000000000, 0.0000513200000000 ] - [ -0.0010890900000000, -0.0003165400000000, -0.0001275800000000 ] - [ -0.0000608200000000, 0.0000424700000000, 0.0000718800000000 ] - [ -0.0010890900000000, 0.0003165400000000, -0.0001275800000000 ] - [ -0.0000608200000000, -0.0000424700000000, 0.0000718800000000 ] - [ 0.0009062800000000, 0.0000322400000000, 0.0001850200000000 ] - [ 0.0000235900000000, -0.0000202200000000, -0.0003503500000000 ] - [ 0.0010504300000000, 0.0000000000000000, 0.0003131900000000 ] - [ -0.0000318500000000, 0.0000000000000000, -0.0003228700000000 ] - [ 0.0009062800000000, -0.0000322400000000, 0.0001850200000000 ] - [ 0.0000235900000000, 0.0000202200000000, -0.0003503500000000 ] - [ -0.0005748300000000, 0.0000000000000000, 0.0011988600000000 ] - [ -0.0002591200000000, 0.0000000000000000, -0.0000361400000000 ] - [ -0.0005165600000000, 0.0000723400000000, 0.0005049500000000 ] - [ -0.0002190500000000, -0.0000299500000000, 0.0000204700000000 ] - [ -0.0005165600000000, -0.0000723400000000, 0.0005049500000000 ] - [ -0.0002190500000000, 0.0000299500000000, 0.0000204700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001141500000000, -0.0001877000000000, 0.0009580100000000 ] - [ 0.0001141600000000, -0.0001309800000000, 0.0009596900000000 ] - [ 0.0000493900000000, 0.0000426700000000, 0.0010356900000000 ] - [ 0.0001149900000000, 0.0000843000000000, 0.0009352400000000 ] - [ 0.0001845500000000, 0.0000303600000000, 0.0008899900000000 ] - [ 0.0001227300000000, 0.0000711500000000, 0.0009912300000000 ] - [ -0.0000845300000000, -0.0000038000000000, -0.0011360100000000 ] - [ -0.0000538300000000, -0.0000087400000000, -0.0009872300000000 ] - [ -0.0001135300000000, 0.0001257600000000, -0.0009585000000000 ] - [ -0.0001124700000000, 0.0000153800000000, -0.0009588600000000 ] - [ -0.0001521100000000, 0.0000147500000000, -0.0007872300000000 ] - [ -0.0001798800000000, 0.0000048100000000, -0.0009387300000000 ] - [ 0.0001128700000000, 0.0000088500000000, -0.0009590700000000 ] - [ 0.0001089800000000, -0.0021095700000000, -0.0009648100000000 ] - [ 0.0001184700000000, 0.0000302900000000, -0.0009448000000000 ] - [ 0.0068995500000000, 0.0169819900000000, -0.0015277700000000 ] - [ 0.0001169300000000, 0.0000176000000000, -0.0009807000000000 ] - [ -0.0066582500000000, 0.0169168900000000, -0.0003765300000000 ] - [ 0.0056976700000000, 0.0022397100000000, -0.0003432600000000 ] - [ -0.0001843700000000, -0.0000493700000000, 0.0008879300000000 ] - [ -0.0001090900000000, 0.0010244700000000, 0.0009594700000000 ] - [ -0.0001133000000000, 0.0001304300000000, 0.0009588100000000 ] - [ -0.0059335500000000, 0.0022591700000000, 0.0022561000000000 ] - [ -0.0000509800000000, -0.0000354600000000, 0.0010374300000000 ] - [ 0.0003731300000000, 0.0001600300000000, -0.0000514300000000 ] - [ 0.0003730000000000, -0.0000402700000000, -0.0000577900000000 ] - [ 0.0003749900000000, -0.0000436500000000, -0.0001060300000000 ] - [ 0.0003435000000000, 0.0000369900000000, -0.0000533100000000 ] - [ 0.0003608600000000, -0.0000447900000000, -0.0000072300000000 ] - [ 0.0003952100000000, 0.0000343400000000, -0.0000582400000000 ] - [ -0.0003603800000000, 0.0000106200000000, 0.0000772200000000 ] - [ -0.0003822700000000, -0.0001694600000000, 0.0001866000000000 ] - [ -0.0003747100000000, 0.0001206300000000, 0.0000615300000000 ] - [ -0.0003724200000000, 0.0002549400000000, 0.0000587300000000 ] - [ -0.0003731200000000, 0.0000213200000000, 0.0000279200000000 ] - [ -0.0003543600000000, -0.0001676600000000, -0.0000704100000000 ] - [ 0.0003705000000000, 0.0000529200000000, 0.0000597200000000 ] - [ 0.0003742700000000, -0.0001929900000000, 0.0000594100000000 ] - [ 0.0000327500000000, 0.0001259400000000, 0.0001370400000000 ] - [ 0.0007662000000000, 0.0003139300000000, -0.0004298600000000 ] - [ 0.0007042700000000, 0.0001246500000000, -0.0000211900000000 ] - [ -0.0000258600000000, 0.0003139800000000, 0.0005461100000000 ] - [ -0.0014695400000000, 0.0014756900000000, 0.0100943300000000 ] - [ -0.0003871000000000, 0.0000060700000000, -0.0000426500000000 ] - [ -0.0003735600000000, 0.0006615800000000, -0.0000496900000000 ] - [ -0.0003726000000000, 0.0000229500000000, -0.0000590900000000 ] - [ 0.0007184600000000, 0.0014908600000000, -0.0101194800000000 ] - [ -0.0003501600000000, 0.0000084700000000, -0.0000734700000000 ] - [ -0.0008181700000000, -0.0813489400000000, -0.0004646800000000 ] - [ 0.0002460100000000, -0.0000236300000000, 0.0002993100000000 ] - [ 0.0007153200000000, 0.0179096900000000, 0.0004531200000000 ] - [ 0.0002370600000000, 0.0000605400000000, 0.0002971800000000 ] - [ -0.0002657500000000, 0.0176787300000000, 0.0001289800000000 ] - [ 0.0002580400000000, 0.0000418800000000, 0.0003019500000000 ] - [ -0.0008412300000000, 0.0001672500000000, -0.0003212300000000 ] - [ -0.0001065300000000, -0.0001055500000000, -0.0003024200000000 ] - [ -0.0002482100000000, 0.0001494500000000, -0.0003021700000000 ] - [ -0.0002501100000000, 0.0020740300000000, -0.0002994600000000 ] - [ 0.0003481200000000, 0.0001883600000000, -0.0002736000000000 ] - [ -0.0003900700000000, -0.0000880600000000, -0.0003016100000000 ] - [ 0.0002450700000000, -0.0001003300000000, -0.0003007400000000 ] - [ 0.0002464200000000, -0.0001002800000000, -0.0003006600000000 ] - [ 0.0002166600000000, 0.0000796900000000, -0.0003136500000000 ] - [ 0.0005270300000000, 0.0000823500000000, -0.0002582600000000 ] - [ 0.0002774200000000, 0.0000671200000000, -0.0002895500000000 ] - [ -0.0000304800000000, 0.0000644300000000, -0.0003436000000000 ] - [ -0.0002741000000000, -0.0000609400000000, 0.0003746400000000 ] - [ -0.0002514300000000, -0.0000062000000000, 0.0003144200000000 ] - [ -0.0002473200000000, 0.0003415000000000, 0.0003017500000000 ] - [ -0.0002448500000000, 0.0000339800000000, 0.0002996200000000 ] - [ -0.0002237300000000, -0.0000396700000000, 0.0002284800000000 ] - [ -0.0002424400000000, 0.0000124300000000, 0.0002866300000000 ] - [ 0.0000173500000000, 0.0002452500000000, -0.0002744500000000 ] - [ 0.0000138200000000, 0.0001111900000000, -0.0002690400000000 ] - [ 0.0000320300000000, -0.0002938700000000, -0.0003959500000000 ] - [ -0.0000374900000000, -0.0000775800000000, -0.0001817300000000 ] - [ 0.0000031100000000, -0.0002809800000000, -0.0001498200000000 ] - [ 0.0000646700000000, -0.0000587400000000, -0.0003652000000000 ] - [ 0.0001203400000000, 0.0001569500000000, 0.0002159400000000 ] - [ -0.0002086800000000, 0.0002000900000000, 0.0003609800000000 ] - [ -0.0000122500000000, -0.0003199300000000, 0.0002649600000000 ] - [ -0.0000151600000000, -0.0002894200000000, 0.0002686900000000 ] - [ -0.0001481900000000, 0.0001300200000000, 0.0003369900000000 ] - [ 0.0001782900000000, 0.0001810000000000, 0.0001845800000000 ] - [ 0.0000133700000000, 0.0005127800000000, 0.0002652300000000 ] - [ 0.0000204500000000, 0.0033595200000000, 0.0002741200000000 ] - [ 0.0001828300000000, -0.0001154300000000, 0.0001988000000000 ] - [ -0.0012994600000000, -0.0016841500000000, 0.0007692700000000 ] - [ -0.0001511100000000, -0.0001068600000000, 0.0003426300000000 ] - [ 0.0013197400000000, -0.0016760500000000, -0.0002125600000000 ] - [ 0.0079635500000000, 0.0103156500000000, 0.0120010500000000 ] - [ 0.0000234900000000, -0.0000346400000000, -0.0003158500000000 ] - [ -0.0000107200000000, -0.0215704500000000, -0.0002898000000000 ] - [ -0.0000146600000000, -0.0000193100000000, -0.0002674500000000 ] - [ -0.0068421900000000, 0.0093272800000000, -0.0118284800000000 ] - [ -0.0000534800000000, -0.0000530100000000, -0.0002268400000000 ] - [ 0.0007298900000000, 0.0008318300000000, -0.0001532100000000 ] - [ 0.0004605800000000, 0.0000093100000000, 0.0000363200000000 ] - [ 0.0005242900000000, -0.0006080200000000, 0.0000150500000000 ] - [ 0.0005223300000000, -0.0000445000000000, 0.0000100100000000 ] - [ 0.0002909200000000, 0.0008408600000000, 0.0001196900000000 ] - [ 0.0005886300000000, 0.0000466900000000, -0.0000249500000000 ] - [ -0.0005371400000000, 0.0027501200000000, 0.0000145400000000 ] - [ -0.0005214900000000, 0.0000045000000000, -0.0000096700000000 ] - [ 0.0005568100000000, -0.0006007500000000, -0.0003593100000000 ] - [ -0.0006120100000000, 0.0000135200000000, -0.0000259000000000 ] - [ -0.0015912600000000, -0.0006444900000000, 0.0003423400000000 ] - [ -0.0004361500000000, -0.0000236800000000, 0.0000164300000000 ] - [ 0.0005611800000000, 0.0000154300000000, 0.0000168800000000 ] - [ 0.0005390400000000, 0.0000889700000000, 0.0002542400000000 ] - [ 0.0005201100000000, -0.0000668100000000, -0.0000115600000000 ] - [ 0.0005209500000000, -0.0001004300000000, -0.0000118400000000 ] - [ 0.0004852900000000, 0.0000533800000000, -0.0000309800000000 ] - [ 0.0005100000000000, 0.0001255500000000, -0.0002720000000000 ] - [ -0.0005251800000000, 0.0008715600000000, 0.0000078800000000 ] - [ -0.0005218700000000, -0.0000320800000000, 0.0000117500000000 ] - [ -0.0014975400000000, -0.0003041400000000, -0.0007951100000000 ] - [ -0.0005295600000000, 0.0000327200000000, -0.0000002300000000 ] - [ 0.0004402700000000, -0.0003408600000000, 0.0008002200000000 ] - [ -0.0005200600000000, -0.0000058800000000, 0.0000140400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005804500000000, 0.0000000000000000, 0.0017779400000000 ] - [ 0.0002246100000000, 0.0000000000000000, 0.0010336500000000 ] - [ 0.0000119600000000, -0.0000417900000000, 0.0011076200000000 ] - [ 0.0002242300000000, 0.0000049500000000, 0.0010391000000000 ] - [ 0.0000119600000000, 0.0000417900000000, 0.0011076200000000 ] - [ 0.0002242300000000, -0.0000049500000000, 0.0010391000000000 ] - [ -0.0003085900000000, -0.0001005300000000, -0.0005931800000000 ] - [ 0.0000550800000000, 0.0000083700000000, -0.0009025400000000 ] - [ -0.0002453800000000, 0.0000000000000000, -0.0009192800000000 ] - [ 0.0000587500000000, 0.0000000000000000, -0.0008918000000000 ] - [ -0.0003085900000000, 0.0001005300000000, -0.0005931800000000 ] - [ 0.0000550800000000, -0.0000083700000000, -0.0009025400000000 ] - [ 0.0003172400000000, 0.0000000000000000, -0.0010531100000000 ] - [ 0.0074110700000000, 0.0000000000000000, -0.0001703900000000 ] - [ 0.0003228700000000, 0.0000154300000000, -0.0010347900000000 ] - [ 0.0043890000000000, 0.0047873200000000, -0.0004510700000000 ] - [ 0.0003228700000000, -0.0000154300000000, -0.0010347900000000 ] - [ 0.0043890000000000, -0.0047873200000000, -0.0004510700000000 ] - [ -0.0028128100000000, -0.0012358200000000, -0.0000765700000000 ] - [ 0.0001933100000000, -0.0000936400000000, 0.0009365200000000 ] - [ 0.0003379800000000, 0.0000000000000000, 0.0007523500000000 ] - [ 0.0001101600000000, 0.0000000000000000, 0.0007065800000000 ] - [ -0.0028128100000000, 0.0012358200000000, -0.0000765700000000 ] - [ 0.0001933100000000, 0.0000936400000000, 0.0009365200000000 ] - [ 0.0007063000000000, 0.0000000000000000, 0.0007704600000000 ] - [ 0.0004884000000000, 0.0000000000000000, 0.0000731100000000 ] - [ 0.0002141400000000, -0.0000760900000000, 0.0003587100000000 ] - [ 0.0004790800000000, 0.0000062800000000, 0.0000855600000000 ] - [ 0.0002141400000000, 0.0000760900000000, 0.0003587100000000 ] - [ 0.0004790800000000, -0.0000062800000000, 0.0000855600000000 ] - [ -0.0002330200000000, -0.0001909000000000, -0.0001183100000000 ] - [ -0.0001073300000000, 0.0000817400000000, 0.0003396400000000 ] - [ -0.0003680800000000, 0.0000000000000000, 0.0001685300000000 ] - [ -0.0001380000000000, 0.0000000000000000, 0.0004100000000000 ] - [ -0.0002330200000000, 0.0001909000000000, -0.0001183100000000 ] - [ -0.0001073300000000, -0.0000817400000000, 0.0003396400000000 ] - [ 0.0004055400000000, 0.0000000000000000, 0.0000010000000000 ] - [ 0.0004986700000000, 0.0000000000000000, -0.0003756200000000 ] - [ 0.0013214600000000, -0.0004161800000000, -0.0001920200000000 ] - [ 0.0004274900000000, -0.0000796700000000, -0.0003424700000000 ] - [ 0.0013214600000000, 0.0004161800000000, -0.0001920200000000 ] - [ 0.0004274900000000, 0.0000796700000000, -0.0003424700000000 ] - [ 0.0001938400000000, 0.0030270900000000, 0.0058300500000000 ] - [ -0.0002577500000000, -0.0000049000000000, -0.0002377300000000 ] - [ -0.0006653300000000, 0.0000000000000000, -0.0001990100000000 ] - [ -0.0002282900000000, 0.0000000000000000, -0.0002577200000000 ] - [ 0.0001938400000000, -0.0030270900000000, 0.0058300500000000 ] - [ -0.0002577500000000, 0.0000049000000000, -0.0002377300000000 ] - [ -0.0399816300000000, 0.0000000000000000, -0.0598487300000000 ] - [ 0.0003667500000000, 0.0000000000000000, 0.0003497500000000 ] - [ -0.0005688200000000, -0.0001523100000000, -0.0009524500000000 ] - [ 0.0003795400000000, 0.0000111400000000, 0.0003709700000000 ] - [ -0.0005688200000000, 0.0001523100000000, -0.0009524500000000 ] - [ 0.0003795400000000, -0.0000111400000000, 0.0003709700000000 ] - [ 0.0001473000000000, -0.0000351400000000, 0.0000546300000000 ] - [ -0.0003605500000000, -0.0000079600000000, -0.0005594600000000 ] - [ -0.0004446200000000, 0.0000000000000000, -0.0005106000000000 ] - [ -0.0002073200000000, 0.0000000000000000, -0.0009329300000000 ] - [ 0.0001473000000000, 0.0000351400000000, 0.0000546300000000 ] - [ -0.0003605500000000, 0.0000079600000000, -0.0005594600000000 ] - [ 0.0001471900000000, 0.0000000000000000, -0.0002269900000000 ] - [ 0.0003086500000000, 0.0000000000000000, -0.0002270300000000 ] - [ 0.0001274600000000, 0.0000502400000000, -0.0002358300000000 ] - [ 0.0003820900000000, -0.0000033400000000, -0.0002356100000000 ] - [ 0.0001274600000000, -0.0000502400000000, -0.0002358300000000 ] - [ 0.0003820900000000, 0.0000033400000000, -0.0002356100000000 ] - [ -0.0005274500000000, -0.0000811700000000, 0.0005207900000000 ] - [ -0.0001259600000000, -0.0000227500000000, 0.0002654200000000 ] - [ -0.0005864200000000, 0.0000000000000000, 0.0006382800000000 ] - [ -0.0001063700000000, 0.0000000000000000, 0.0002485300000000 ] - [ -0.0005274500000000, 0.0000811700000000, 0.0005207900000000 ] - [ -0.0001259600000000, 0.0000227500000000, 0.0002654200000000 ] - [ -0.0000707500000000, 0.0000000000000000, -0.0007135000000000 ] - [ -0.0001840400000000, 0.0000000000000000, -0.0003798600000000 ] - [ 0.0001414600000000, 0.0001870900000000, -0.0007610500000000 ] - [ -0.0002290900000000, -0.0000161400000000, -0.0003685100000000 ] - [ 0.0001414600000000, -0.0001870900000000, -0.0007610500000000 ] - [ -0.0002290900000000, 0.0000161400000000, -0.0003685100000000 ] - [ 0.0004047200000000, -0.0004345500000000, 0.0001626400000000 ] - [ -0.0001644900000000, 0.0000218800000000, 0.0000118100000000 ] - [ 0.0000597500000000, 0.0000000000000000, 0.0001651900000000 ] - [ -0.0000466800000000, 0.0000000000000000, -0.0000779200000000 ] - [ 0.0004047200000000, 0.0004345500000000, 0.0001626400000000 ] - [ -0.0001644900000000, -0.0000218800000000, 0.0000118100000000 ] - [ -0.0006854900000000, 0.0000000000000000, 0.0000567000000000 ] - [ 0.0005879000000000, 0.0000000000000000, 0.0019437700000000 ] - [ -0.0000225300000000, 0.0002483200000000, 0.0008326000000000 ] - [ -0.0005744000000000, 0.0006804500000000, 0.0018461400000000 ] - [ -0.0000225300000000, -0.0002483200000000, 0.0008326000000000 ] - [ -0.0005744000000000, -0.0006804500000000, 0.0018461400000000 ] - [ 0.0136130900000000, 0.0142481900000000, 0.0189264300000000 ] - [ -0.0003380600000000, 0.0000323600000000, -0.0001197700000000 ] - [ 0.0029847700000000, 0.0000000000000000, 0.0005752200000000 ] - [ -0.0003429400000000, 0.0000000000000000, -0.0000469400000000 ] - [ 0.0136130900000000, -0.0142481900000000, 0.0189264300000000 ] - [ -0.0003380600000000, -0.0000323600000000, -0.0001197700000000 ] - [ 0.0005880900000000, -0.0010795300000000, 0.0007041400000000 ] - [ 0.0003595500000000, -0.0000267600000000, 0.0000231500000000 ] - [ 0.0008626000000000, 0.0000000000000000, 0.0002189900000000 ] - [ 0.0003515800000000, 0.0000000000000000, 0.0000653300000000 ] - [ 0.0005880900000000, 0.0010795300000000, 0.0007041400000000 ] - [ 0.0003595500000000, 0.0000267600000000, 0.0000231500000000 ] - [ -0.0025232000000000, 0.0000000000000000, 0.0057803400000000 ] - [ -0.0008506900000000, 0.0000000000000000, 0.0000451500000000 ] - [ 0.0001783000000000, -0.0000661500000000, 0.0001500500000000 ] - [ -0.0008250500000000, 0.0000371900000000, 0.0000878300000000 ] - [ 0.0001783000000000, 0.0000661500000000, 0.0001500500000000 ] - [ -0.0008250500000000, -0.0000371900000000, 0.0000878300000000 ] - [ 0.0003298900000000, -0.0000429600000000, -0.0001693000000000 ] - [ 0.0007814900000000, -0.0000208800000000, 0.0000898800000000 ] - [ 0.0002200200000000, 0.0000000000000000, -0.0002877800000000 ] - [ 0.0007775500000000, 0.0000000000000000, 0.0001196000000000 ] - [ 0.0003298900000000, 0.0000429600000000, -0.0001693000000000 ] - [ 0.0007814900000000, 0.0000208800000000, 0.0000898800000000 ] - [ -0.0009996700000000, 0.0000000000000000, -0.0006677700000000 ] - [ -0.0005501700000000, 0.0000000000000000, 0.0000712600000000 ] - [ -0.0009771700000000, -0.0000818100000000, -0.0005248600000000 ] - [ -0.0005423900000000, 0.0000262200000000, 0.0000394700000000 ] - [ -0.0009771700000000, 0.0000818100000000, -0.0005248600000000 ] - [ -0.0005423900000000, -0.0000262200000000, 0.0000394700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008090100000000, 0.0000000000000000, 0.0001270400000000 ] - [ 0.0000005900000000, 0.0000000000000000, 0.0008850300000000 ] - [ 0.0002212600000000, 0.0000539600000000, 0.0008170000000000 ] - [ 0.0000100900000000, 0.0000082400000000, 0.0008866200000000 ] - [ 0.0002212600000000, -0.0000539600000000, 0.0008170000000000 ] - [ 0.0000100900000000, -0.0000082400000000, 0.0008866200000000 ] - [ 0.0000725700000000, 0.0000875800000000, -0.0013349700000000 ] - [ -0.0002896400000000, -0.0000218700000000, -0.0010236400000000 ] - [ 0.0000181700000000, 0.0000000000000000, -0.0010005100000000 ] - [ -0.0002845200000000, 0.0000000000000000, -0.0010269500000000 ] - [ 0.0000725700000000, -0.0000875800000000, -0.0013349700000000 ] - [ -0.0002896400000000, 0.0000218700000000, -0.0010236400000000 ] - [ -0.0000904300000000, 0.0000000000000000, -0.0008660000000000 ] - [ -0.0071582100000000, 0.0000000000000000, -0.0017831200000000 ] - [ -0.0000885500000000, -0.0000009700000000, -0.0008918200000000 ] - [ -0.0041572600000000, -0.0048079900000000, -0.0014390200000000 ] - [ -0.0000885500000000, 0.0000009700000000, -0.0008918200000000 ] - [ -0.0041572600000000, 0.0048079900000000, -0.0014390200000000 ] - [ 0.0025798900000000, 0.0012167200000000, 0.0020123500000000 ] - [ -0.0004272200000000, 0.0000792200000000, 0.0009910800000000 ] - [ -0.0005592600000000, 0.0000000000000000, 0.0011703400000000 ] - [ -0.0003340800000000, 0.0000000000000000, 0.0012146900000000 ] - [ 0.0025798900000000, -0.0012167200000000, 0.0020123500000000 ] - [ -0.0004272200000000, -0.0000792200000000, 0.0009910800000000 ] - [ 0.0000396900000000, 0.0000000000000000, -0.0009208500000000 ] - [ 0.0002551800000000, 0.0000000000000000, -0.0001933600000000 ] - [ 0.0005216400000000, 0.0000775200000000, -0.0004754000000000 ] - [ 0.0002569600000000, -0.0000038000000000, -0.0002030800000000 ] - [ 0.0005216400000000, -0.0000775200000000, -0.0004754000000000 ] - [ 0.0002569600000000, 0.0000038000000000, -0.0002030800000000 ] - [ -0.0005006000000000, 0.0001849800000000, 0.0002254900000000 ] - [ -0.0006289400000000, -0.0000830800000000, -0.0002227500000000 ] - [ -0.0003766100000000, 0.0000000000000000, -0.0000493000000000 ] - [ -0.0006102000000000, 0.0000000000000000, -0.0002911200000000 ] - [ -0.0005006000000000, -0.0001849800000000, 0.0002254900000000 ] - [ -0.0006289400000000, 0.0000830800000000, -0.0002227500000000 ] - [ 0.0003436100000000, 0.0000000000000000, 0.0001202200000000 ] - [ 0.0002451200000000, 0.0000000000000000, 0.0004939600000000 ] - [ -0.0005898700000000, 0.0004202800000000, 0.0003118800000000 ] - [ 0.0003092100000000, 0.0000819000000000, 0.0004630400000000 ] - [ -0.0005898700000000, -0.0004202800000000, 0.0003118800000000 ] - [ 0.0003092100000000, -0.0000819000000000, 0.0004630400000000 ] - [ -0.0009115900000000, -0.0029648700000000, -0.0058565100000000 ] - [ -0.0004789400000000, 0.0000027400000000, 0.0001215300000000 ] - [ -0.0000824000000000, 0.0000000000000000, 0.0000829300000000 ] - [ -0.0005162300000000, 0.0000000000000000, 0.0001394600000000 ] - [ -0.0009115900000000, 0.0029648700000000, -0.0058565100000000 ] - [ -0.0004789400000000, -0.0000027400000000, 0.0001215300000000 ] - [ 0.0400921500000000, 0.0000000000000000, 0.0604293100000000 ] - [ 0.0001256800000000, 0.0000000000000000, 0.0002506400000000 ] - [ 0.0010727300000000, 0.0001724500000000, 0.0015672600000000 ] - [ 0.0001159300000000, 0.0000072600000000, 0.0002303900000000 ] - [ 0.0010727300000000, -0.0001724500000000, 0.0015672600000000 ] - [ 0.0001159300000000, -0.0000072600000000, 0.0002303900000000 ] - [ -0.0006364000000000, 0.0000116500000000, -0.0006525000000000 ] - [ -0.0001339400000000, -0.0000080400000000, -0.0000407700000000 ] - [ -0.0000473600000000, 0.0000000000000000, -0.0000887900000000 ] - [ -0.0002888800000000, 0.0000000000000000, 0.0003388000000000 ] - [ -0.0006364000000000, -0.0000116500000000, -0.0006525000000000 ] - [ -0.0001339400000000, 0.0000080400000000, -0.0000407700000000 ] - [ 0.0003462300000000, 0.0000000000000000, -0.0003735300000000 ] - [ 0.0001844500000000, 0.0000000000000000, -0.0003735700000000 ] - [ 0.0003687400000000, -0.0000342400000000, -0.0003666200000000 ] - [ 0.0001157600000000, 0.0000216300000000, -0.0003664400000000 ] - [ 0.0003687400000000, 0.0000342400000000, -0.0003666200000000 ] - [ 0.0001157600000000, -0.0000216300000000, -0.0003664400000000 ] - [ 0.0000323700000000, 0.0000642300000000, 0.0000812800000000 ] - [ -0.0003698600000000, 0.0000042100000000, 0.0003355600000000 ] - [ 0.0000959000000000, 0.0000000000000000, -0.0000375900000000 ] - [ -0.0003858400000000, 0.0000000000000000, 0.0003512000000000 ] - [ 0.0000323700000000, -0.0000642300000000, 0.0000812800000000 ] - [ -0.0003698600000000, -0.0000042100000000, 0.0003355600000000 ] - [ 0.0001075600000000, 0.0000000000000000, 0.0001820100000000 ] - [ 0.0002156900000000, 0.0000000000000000, -0.0001551900000000 ] - [ -0.0001092400000000, -0.0002061100000000, 0.0002145700000000 ] - [ 0.0002598900000000, -0.0000020300000000, -0.0001742700000000 ] - [ -0.0001092400000000, 0.0002061100000000, 0.0002145700000000 ] - [ 0.0002598900000000, 0.0000020300000000, -0.0001742700000000 ] - [ -0.0004331300000000, 0.0004583100000000, 0.0003905600000000 ] - [ 0.0001333600000000, -0.0000038800000000, 0.0005328500000000 ] - [ -0.0000872800000000, 0.0000000000000000, 0.0003710300000000 ] - [ 0.0000169000000000, 0.0000000000000000, 0.0006171000000000 ] - [ -0.0004331300000000, -0.0004583100000000, 0.0003905600000000 ] - [ 0.0001333600000000, 0.0000038800000000, 0.0005328500000000 ] - [ 0.0007061400000000, 0.0000000000000000, 0.0004765800000000 ] - [ -0.0005477000000000, 0.0000000000000000, -0.0014116200000000 ] - [ 0.0000500000000000, -0.0002634300000000, -0.0002893200000000 ] - [ 0.0006046300000000, -0.0007057100000000, -0.0013125100000000 ] - [ 0.0000500000000000, 0.0002634300000000, -0.0002893200000000 ] - [ 0.0006046300000000, 0.0007057100000000, -0.0013125100000000 ] - [ -0.0133663900000000, -0.0138366800000000, -0.0196250500000000 ] - [ 0.0003077800000000, -0.0000140600000000, -0.0004246200000000 ] - [ -0.0030558900000000, 0.0000000000000000, -0.0011394000000000 ] - [ 0.0003121600000000, 0.0000000000000000, -0.0004899100000000 ] - [ -0.0133663900000000, 0.0138366800000000, -0.0196250500000000 ] - [ 0.0003077800000000, 0.0000140600000000, -0.0004246200000000 ] - [ 0.0004389900000000, 0.0010854800000000, -0.0007154900000000 ] - [ 0.0006873000000000, -0.0000112300000000, -0.0000089700000000 ] - [ 0.0001805500000000, 0.0000000000000000, -0.0001954700000000 ] - [ 0.0006913600000000, 0.0000000000000000, -0.0000437800000000 ] - [ 0.0004389900000000, -0.0010854800000000, -0.0007154900000000 ] - [ 0.0006873000000000, 0.0000112300000000, -0.0000089700000000 ] - [ 0.0012957000000000, 0.0000000000000000, -0.0056234800000000 ] - [ -0.0001909900000000, 0.0000000000000000, -0.0000682800000000 ] - [ -0.0012243300000000, 0.0001091400000000, -0.0001645400000000 ] - [ -0.0002218700000000, -0.0000000100000000, -0.0001015000000000 ] - [ -0.0012243300000000, -0.0001091400000000, -0.0001645400000000 ] - [ -0.0002218700000000, 0.0000000100000000, -0.0001015000000000 ] - [ 0.0007183700000000, 0.0000058800000000, 0.0001570600000000 ] - [ 0.0002644300000000, -0.0000170000000000, -0.0001038200000000 ] - [ 0.0008235400000000, 0.0000000000000000, 0.0002683200000000 ] - [ 0.0002629200000000, 0.0000000000000000, -0.0001418600000000 ] - [ 0.0007183700000000, -0.0000058800000000, 0.0001570600000000 ] - [ 0.0002644300000000, 0.0000170000000000, -0.0001038200000000 ] - [ -0.0000434700000000, 0.0000000000000000, 0.0006921900000000 ] - [ -0.0004933700000000, 0.0000000000000000, -0.0000496300000000 ] - [ -0.0000754200000000, 0.0001184100000000, 0.0005384600000000 ] - [ -0.0005064800000000, 0.0000113800000000, -0.0000271200000000 ] - [ -0.0000754200000000, -0.0001184100000000, 0.0005384600000000 ] - [ -0.0005064800000000, -0.0000113800000000, -0.0000271200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005786900000000, 0.0000000000000000, 0.0104977000000000 ] - [ -0.0009052900000000, 0.0000000000000000, 0.0011144200000000 ] - [ 0.0021512100000000, 0.0019114700000000, -0.0008119400000000 ] - [ -0.0006929600000000, -0.0001674700000000, 0.0008172700000000 ] - [ 0.0021512100000000, -0.0019114700000000, -0.0008119400000000 ] - [ -0.0006929600000000, 0.0001674700000000, 0.0008172700000000 ] - [ 0.0322447900000000, -0.0146848800000000, -0.0102218900000000 ] - [ -0.0007825400000000, 0.0000017700000000, -0.0010777000000000 ] - [ 0.0037351400000000, 0.0000000000000000, 0.0003506900000000 ] - [ -0.0007616400000000, 0.0000000000000000, -0.0011209300000000 ] - [ 0.0322447900000000, 0.0146848800000000, -0.0102218900000000 ] - [ -0.0007825400000000, -0.0000017700000000, -0.0010777000000000 ] - [ -0.0005137100000000, 0.0000000000000000, -0.0008957100000000 ] - [ 0.0004349700000000, 0.0000000000000000, -0.0008851200000000 ] - [ -0.0002665200000000, 0.0000221800000000, -0.0009065100000000 ] - [ 0.0002783100000000, -0.0001411500000000, -0.0009957800000000 ] - [ -0.0002665200000000, -0.0000221800000000, -0.0009065100000000 ] - [ 0.0002783100000000, 0.0001411500000000, -0.0009957800000000 ] - [ -0.0004728100000000, -0.0000496200000000, 0.0009248600000000 ] - [ -0.0002891800000000, 0.0001922400000000, 0.0010441400000000 ] - [ -0.0000085500000000, 0.0000000000000000, 0.0009904400000000 ] - [ -0.0001971800000000, 0.0000000000000000, 0.0008839300000000 ] - [ -0.0004728100000000, 0.0000496200000000, 0.0009248600000000 ] - [ -0.0002891800000000, -0.0001922400000000, 0.0010441400000000 ] - [ 0.0281372300000000, 0.0000000000000000, 0.0473168300000000 ] - [ -0.0001658100000000, 0.0000000000000000, -0.0003723900000000 ] - [ 0.0026042000000000, -0.0002918200000000, -0.0000244500000000 ] - [ -0.0002096000000000, 0.0000348900000000, -0.0003391300000000 ] - [ 0.0026042000000000, 0.0002918200000000, -0.0000244500000000 ] - [ -0.0002096000000000, -0.0000348900000000, -0.0003391300000000 ] - [ -0.0015036800000000, 0.0000305100000000, -0.0035384400000000 ] - [ -0.0014742600000000, -0.0002340800000000, -0.0001386900000000 ] - [ -0.0006171000000000, 0.0000000000000000, -0.0004152100000000 ] - [ -0.0015307600000000, 0.0000000000000000, -0.0001400400000000 ] - [ -0.0015036800000000, -0.0000305100000000, -0.0035384400000000 ] - [ -0.0014742600000000, 0.0002340800000000, -0.0001386900000000 ] - [ -0.0002842200000000, 0.0000000000000000, 0.0011210500000000 ] - [ 0.0002250000000000, 0.0000000000000000, 0.0001492000000000 ] - [ 0.0008545200000000, -0.0000148800000000, 0.0003881000000000 ] - [ 0.0002019600000000, 0.0000399100000000, 0.0004866000000000 ] - [ 0.0008545200000000, 0.0000148800000000, 0.0003881000000000 ] - [ 0.0002019600000000, -0.0000399100000000, 0.0004866000000000 ] - [ 0.0001037700000000, -0.0000535200000000, 0.0000099100000000 ] - [ -0.0008804000000000, 0.0000418800000000, -0.0001663900000000 ] - [ 0.0003402300000000, 0.0000000000000000, -0.0000790800000000 ] - [ -0.0008346900000000, 0.0000000000000000, -0.0002145600000000 ] - [ 0.0001037700000000, 0.0000535200000000, 0.0000099100000000 ] - [ -0.0008804000000000, -0.0000418800000000, -0.0001663900000000 ] - [ 0.0007082100000000, 0.0000000000000000, 0.0002115400000000 ] - [ -0.0001654200000000, 0.0000000000000000, 0.0001026600000000 ] - [ 0.0007257400000000, -0.0000052500000000, 0.0004266600000000 ] - [ -0.0001767300000000, 0.0000617800000000, 0.0000586600000000 ] - [ 0.0007257400000000, 0.0000052500000000, 0.0004266600000000 ] - [ -0.0001767300000000, -0.0000617800000000, 0.0000586600000000 ] - [ -0.0002425600000000, 0.0001252700000000, 0.0001161400000000 ] - [ -0.0005148200000000, -0.0002024000000000, -0.0004468300000000 ] - [ 0.0000471700000000, 0.0000000000000000, -0.0002280300000000 ] - [ -0.0003464700000000, 0.0000000000000000, -0.0003304400000000 ] - [ -0.0002425600000000, -0.0001252700000000, 0.0001161400000000 ] - [ -0.0005148200000000, 0.0002024000000000, -0.0004468300000000 ] - [ -0.0011279600000000, 0.0000000000000000, -0.0008875700000000 ] - [ -0.0009995800000000, 0.0000000000000000, 0.0003899600000000 ] - [ 0.0003941300000000, 0.0012984500000000, 0.0002944800000000 ] - [ -0.0000741300000000, -0.0001581400000000, -0.0002654700000000 ] - [ 0.0003941300000000, -0.0012984500000000, 0.0002944800000000 ] - [ -0.0000741300000000, 0.0001581400000000, -0.0002654700000000 ] - [ 0.0241747900000000, 0.0078476800000000, -0.0133619600000000 ] - [ -0.0008171500000000, 0.0000290300000000, 0.0006199400000000 ] - [ 0.0024908600000000, 0.0000000000000000, -0.0026919200000000 ] - [ -0.0007940900000000, 0.0000000000000000, 0.0006228000000000 ] - [ 0.0241747900000000, -0.0078476800000000, -0.0133619600000000 ] - [ -0.0008171500000000, -0.0000290300000000, 0.0006199400000000 ] - [ -0.1219267600000000, 0.0000000000000000, -0.0362376100000000 ] - [ 0.0012884000000000, 0.0000000000000000, -0.0000278300000000 ] - [ -0.0267046300000000, 0.0008949200000000, 0.0106500400000000 ] - [ 0.0011450200000000, -0.0000246400000000, -0.0000046400000000 ] - [ -0.0267046300000000, -0.0008949200000000, 0.0106500400000000 ] - [ 0.0011450200000000, 0.0000246400000000, -0.0000046400000000 ] - [ 0.0045383600000000, -0.0042011700000000, 0.0068602400000000 ] - [ 0.0018042200000000, 0.0006487600000000, 0.0003803200000000 ] - [ 0.0007250100000000, 0.0000000000000000, 0.0000295500000000 ] - [ 0.0007333900000000, 0.0000000000000000, 0.0009133100000000 ] - [ 0.0045383600000000, 0.0042011700000000, 0.0068602400000000 ] - [ 0.0018042200000000, -0.0006487600000000, 0.0003803200000000 ] - [ 0.0008696100000000, 0.0000000000000000, -0.0008308300000000 ] - [ 0.0008713600000000, 0.0000000000000000, 0.0005267300000000 ] - [ 0.0004144800000000, -0.0003320300000000, -0.0000722600000000 ] - [ 0.0004266800000000, 0.0004124400000000, -0.0002075900000000 ] - [ 0.0004144800000000, 0.0003320300000000, -0.0000722600000000 ] - [ 0.0004266800000000, -0.0004124400000000, -0.0002075900000000 ] - [ -0.0000444400000000, 0.0003151900000000, -0.0000182400000000 ] - [ 0.0006621600000000, -0.0001660600000000, 0.0000071700000000 ] - [ -0.0002493900000000, 0.0000000000000000, -0.0001875300000000 ] - [ 0.0004722800000000, 0.0000000000000000, -0.0000082700000000 ] - [ -0.0000444400000000, -0.0003151900000000, -0.0000182400000000 ] - [ 0.0006621600000000, 0.0001660600000000, 0.0000071700000000 ] - [ -0.0027190100000000, 0.0010829100000000, -0.0018294700000000 ] - [ 0.0008948600000000, -0.0000022100000000, 0.0000176100000000 ] - [ -0.0006524300000000, 0.0000000000000000, -0.0000922900000000 ] - [ 0.0008661800000000, 0.0000000000000000, -0.0000119300000000 ] - [ -0.0027190100000000, -0.0010829100000000, -0.0018294700000000 ] - [ 0.0008948600000000, 0.0000022100000000, 0.0000176100000000 ] - [ -0.0017723500000000, 0.0000000000000000, 0.0023275800000000 ] - [ 0.0001212200000000, 0.0000000000000000, -0.0003549000000000 ] - [ -0.0014998100000000, -0.0001185100000000, 0.0008444500000000 ] - [ 0.0001591700000000, -0.0000051100000000, -0.0003637900000000 ] - [ -0.0014998100000000, 0.0001185100000000, 0.0008444500000000 ] - [ 0.0001591700000000, 0.0000051100000000, -0.0003637900000000 ] - [ 0.0015378100000000, -0.0001688200000000, -0.0004293100000000 ] - [ 0.0067154700000000, 0.0026850900000000, 0.0031176600000000 ] - [ 0.0010073900000000, 0.0000000000000000, -0.0004684600000000 ] - [ 0.0005705600000000, 0.0000000000000000, 0.0003405900000000 ] - [ 0.0015378100000000, 0.0001688200000000, -0.0004293100000000 ] - [ 0.0067154700000000, -0.0026850900000000, 0.0031176600000000 ] - [ 0.0015332500000000, 0.0000000000000000, -0.0027101500000000 ] - [ 0.0009017000000000, 0.0000000000000000, 0.0004771000000000 ] - [ 0.0005051800000000, 0.0011887000000000, -0.0016163400000000 ] - [ 0.0004261900000000, -0.0001589800000000, 0.0001849000000000 ] - [ 0.0005051800000000, -0.0011887000000000, -0.0016163400000000 ] - [ 0.0004261900000000, 0.0001589800000000, 0.0001849000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001144600000000, 0.0000000000000000, -0.0085617000000000 ] - [ 0.0011352000000000, 0.0000000000000000, 0.0008054900000000 ] - [ -0.0019267800000000, -0.0019385200000000, 0.0027594700000000 ] - [ 0.0009281800000000, 0.0001825100000000, 0.0011112300000000 ] - [ -0.0019267800000000, 0.0019385200000000, 0.0027594700000000 ] - [ 0.0009281800000000, -0.0001825100000000, 0.0011112300000000 ] - [ -0.0330556700000000, 0.0155798600000000, 0.0086241700000000 ] - [ 0.0005564300000000, -0.0000146600000000, -0.0008494400000000 ] - [ -0.0039312200000000, 0.0000000000000000, -0.0022845600000000 ] - [ 0.0005442500000000, 0.0000000000000000, -0.0008005000000000 ] - [ -0.0330556700000000, -0.0155798600000000, 0.0086241700000000 ] - [ 0.0005564300000000, 0.0000146600000000, -0.0008494400000000 ] - [ 0.0007418400000000, 0.0000000000000000, -0.0010241900000000 ] - [ -0.0002146300000000, 0.0000000000000000, -0.0010343400000000 ] - [ 0.0005105000000000, -0.0000098300000000, -0.0010197300000000 ] - [ -0.0000479000000000, 0.0001553800000000, -0.0009278200000000 ] - [ 0.0005105000000000, 0.0000098300000000, -0.0010197300000000 ] - [ -0.0000479000000000, -0.0001553800000000, -0.0009278200000000 ] - [ 0.0002398100000000, 0.0000362300000000, 0.0009929700000000 ] - [ 0.0000513800000000, -0.0002030500000000, 0.0008809000000000 ] - [ -0.0002221900000000, 0.0000000000000000, 0.0009309900000000 ] - [ -0.0000290200000000, 0.0000000000000000, 0.0010340100000000 ] - [ 0.0002398100000000, -0.0000362300000000, 0.0009929700000000 ] - [ 0.0000513800000000, 0.0002030500000000, 0.0008809000000000 ] - [ -0.0273305300000000, 0.0000000000000000, -0.0465629600000000 ] - [ 0.0009182000000000, 0.0000000000000000, 0.0002520700000000 ] - [ -0.0018988600000000, 0.0002757900000000, -0.0001058100000000 ] - [ 0.0009537900000000, -0.0000335100000000, 0.0002202100000000 ] - [ -0.0018988600000000, -0.0002757900000000, -0.0001058100000000 ] - [ 0.0009537900000000, 0.0000335100000000, 0.0002202100000000 ] - [ 0.0007956800000000, -0.0000460500000000, 0.0036878000000000 ] - [ 0.0007467900000000, 0.0002374200000000, 0.0002548500000000 ] - [ -0.0001267000000000, 0.0000000000000000, 0.0005490900000000 ] - [ 0.0007793300000000, 0.0000000000000000, 0.0002503500000000 ] - [ 0.0007956800000000, 0.0000460500000000, 0.0036878000000000 ] - [ 0.0007467900000000, -0.0002374200000000, 0.0002548500000000 ] - [ 0.0010263900000000, 0.0000000000000000, -0.0009965500000000 ] - [ 0.0005242200000000, 0.0000000000000000, -0.0000213200000000 ] - [ -0.0001119300000000, 0.0000138000000000, -0.0002825400000000 ] - [ 0.0005513600000000, -0.0000275900000000, -0.0003407200000000 ] - [ -0.0001119300000000, -0.0000138000000000, -0.0002825400000000 ] - [ 0.0005513600000000, 0.0000275900000000, -0.0003407200000000 ] - [ -0.0008522200000000, 0.0000542500000000, -0.0001145100000000 ] - [ 0.0001491300000000, -0.0000412300000000, 0.0000570600000000 ] - [ -0.0010947000000000, 0.0000000000000000, -0.0000251200000000 ] - [ 0.0000996000000000, 0.0000000000000000, 0.0001102600000000 ] - [ -0.0008522200000000, -0.0000542500000000, -0.0001145100000000 ] - [ 0.0001491300000000, 0.0000412300000000, 0.0000570600000000 ] - [ -0.0002268500000000, 0.0000000000000000, 0.0003900900000000 ] - [ 0.0006638300000000, 0.0000000000000000, 0.0005029600000000 ] - [ -0.0002334300000000, 0.0000234200000000, 0.0001762000000000 ] - [ 0.0006781300000000, -0.0000406600000000, 0.0005477200000000 ] - [ -0.0002334300000000, -0.0000234200000000, 0.0001762000000000 ] - [ 0.0006781300000000, 0.0000406600000000, 0.0005477200000000 ] - [ -0.0002524500000000, -0.0001425500000000, -0.0007216600000000 ] - [ 0.0000259000000000, 0.0001849300000000, -0.0001490100000000 ] - [ -0.0005409600000000, 0.0000000000000000, -0.0003750800000000 ] - [ -0.0001405700000000, 0.0000000000000000, -0.0002666600000000 ] - [ -0.0002524500000000, 0.0001425500000000, -0.0007216600000000 ] - [ 0.0000259000000000, -0.0001849300000000, -0.0001490100000000 ] - [ 0.0015879900000000, 0.0000000000000000, 0.0002462400000000 ] - [ 0.0015021300000000, 0.0000000000000000, -0.0010010300000000 ] - [ 0.0001257700000000, -0.0013211500000000, -0.0008845800000000 ] - [ 0.0005712500000000, 0.0001754600000000, -0.0003386400000000 ] - [ 0.0001257700000000, 0.0013211500000000, -0.0008845800000000 ] - [ 0.0005712500000000, -0.0001754600000000, -0.0003386400000000 ] - [ -0.0241766600000000, -0.0069549900000000, 0.0136231000000000 ] - [ 0.0003298600000000, -0.0000478400000000, -0.0000258100000000 ] - [ -0.0030057700000000, 0.0000000000000000, 0.0033489600000000 ] - [ 0.0003118000000000, 0.0000000000000000, -0.0000317200000000 ] - [ -0.0241766600000000, 0.0069549900000000, 0.0136231000000000 ] - [ 0.0003298600000000, 0.0000478400000000, -0.0000258100000000 ] - [ 0.1216643900000000, 0.0000000000000000, 0.0349298300000000 ] - [ -0.0012713500000000, 0.0000000000000000, -0.0005071700000000 ] - [ 0.0268159700000000, -0.0008402800000000, -0.0113053400000000 ] - [ -0.0011283400000000, 0.0000039800000000, -0.0005328600000000 ] - [ 0.0268159700000000, 0.0008402800000000, -0.0113053400000000 ] - [ -0.0011283400000000, -0.0000039800000000, -0.0005328600000000 ] - [ -0.0046602200000000, 0.0042780700000000, -0.0063638600000000 ] - [ -0.0018400900000000, -0.0006346400000000, 0.0001575600000000 ] - [ -0.0007062800000000, 0.0000000000000000, 0.0005014500000000 ] - [ -0.0007701400000000, 0.0000000000000000, -0.0003704600000000 ] - [ -0.0046602200000000, -0.0042780700000000, -0.0063638600000000 ] - [ -0.0018400900000000, 0.0006346400000000, 0.0001575600000000 ] - [ -0.0008460000000000, 0.0000000000000000, 0.0013795100000000 ] - [ -0.0008440600000000, 0.0000000000000000, -0.0000058300000000 ] - [ -0.0003931000000000, 0.0003147900000000, 0.0006262500000000 ] - [ -0.0003805800000000, -0.0004283400000000, 0.0007348000000000 ] - [ -0.0003931000000000, -0.0003147900000000, 0.0006262500000000 ] - [ -0.0003805800000000, 0.0004283400000000, 0.0007348000000000 ] - [ 0.0000228200000000, -0.0003000800000000, -0.0005336600000000 ] - [ -0.0006972600000000, 0.0001774500000000, -0.0005589900000000 ] - [ 0.0002265500000000, 0.0000000000000000, -0.0003600300000000 ] - [ -0.0005103900000000, 0.0000000000000000, -0.0005416800000000 ] - [ 0.0000228200000000, 0.0003000800000000, -0.0005336600000000 ] - [ -0.0006972600000000, -0.0001774500000000, -0.0005589900000000 ] - [ 0.0038098900000000, -0.0011386000000000, 0.0018534600000000 ] - [ 0.0001412100000000, -0.0000341900000000, -0.0000000200000000 ] - [ 0.0017012500000000, 0.0000000000000000, 0.0001132300000000 ] - [ 0.0001590200000000, 0.0000000000000000, 0.0000403000000000 ] - [ 0.0038098900000000, 0.0011386000000000, 0.0018534600000000 ] - [ 0.0001412100000000, 0.0000341900000000, -0.0000000200000000 ] - [ 0.0007400200000000, 0.0000000000000000, -0.0023837000000000 ] - [ -0.0011710700000000, 0.0000000000000000, 0.0003313400000000 ] - [ 0.0004667200000000, 0.0001572300000000, -0.0008725600000000 ] - [ -0.0012155600000000, 0.0000421400000000, 0.0003481600000000 ] - [ 0.0004667200000000, -0.0001572300000000, -0.0008725600000000 ] - [ -0.0012155600000000, -0.0000421400000000, 0.0003481600000000 ] - [ -0.0005030700000000, 0.0001302100000000, 0.0004251400000000 ] - [ -0.0056534100000000, -0.0026946000000000, -0.0030780300000000 ] - [ 0.0000253600000000, 0.0000000000000000, 0.0004596900000000 ] - [ 0.0004787200000000, 0.0000000000000000, -0.0003617400000000 ] - [ -0.0005030700000000, -0.0001302100000000, 0.0004251400000000 ] - [ -0.0056534100000000, 0.0026946000000000, -0.0030780300000000 ] - [ -0.0025662600000000, 0.0000000000000000, 0.0027203200000000 ] - [ -0.0019624800000000, 0.0000000000000000, -0.0004564500000000 ] - [ -0.0015522700000000, -0.0011557900000000, 0.0016403500000000 ] - [ -0.0014930000000000, 0.0001933500000000, -0.0001775200000000 ] - [ -0.0015522700000000, 0.0011557900000000, 0.0016403500000000 ] - [ -0.0014930000000000, -0.0001933500000000, -0.0001775200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002467000000000, 0.0018712000000000, 0.0011392000000000 ] - [ 0.0001160400000000, 0.0001100700000000, 0.0009569400000000 ] - [ 0.0017256000000000, -0.0032110900000000, 0.0024001600000000 ] - [ 0.0000538400000000, -0.0000911000000000, 0.0011658200000000 ] - [ -0.0014891100000000, -0.0032735900000000, -0.0004691600000000 ] - [ 0.0001892600000000, -0.0001021100000000, 0.0007546900000000 ] - [ -0.0209767400000000, 0.0085003100000000, 0.0098432800000000 ] - [ -0.0000933700000000, -0.0000031600000000, -0.0009804200000000 ] - [ -0.0001792800000000, -0.0205832600000000, -0.0009228600000000 ] - [ -0.0001102800000000, -0.0001011300000000, -0.0009588400000000 ] - [ 0.0198259100000000, 0.0077781300000000, -0.0114744700000000 ] - [ -0.0001359800000000, 0.0000104700000000, -0.0009438100000000 ] - [ 0.0001156200000000, -0.0001094400000000, -0.0009588700000000 ] - [ 0.0001118900000000, 0.0004559200000000, -0.0009545700000000 ] - [ 0.0003796900000000, 0.0000222100000000, -0.0010307200000000 ] - [ 0.0002086200000000, -0.0001852500000000, -0.0007558600000000 ] - [ -0.0001412600000000, 0.0000104800000000, -0.0008919900000000 ] - [ 0.0000249900000000, -0.0002006800000000, -0.0011628300000000 ] - [ -0.0004955900000000, 0.0000081400000000, 0.0012389900000000 ] - [ -0.0001273000000000, 0.0001960300000000, 0.0009626300000000 ] - [ -0.0001150300000000, -0.0001155100000000, 0.0009601000000000 ] - [ -0.0001149200000000, -0.0002335700000000, 0.0009605300000000 ] - [ 0.0002646700000000, 0.0000209900000000, 0.0006846600000000 ] - [ -0.0001089400000000, 0.0002104600000000, 0.0009628200000000 ] - [ 0.0003175000000000, 0.0069971600000000, -0.0002850000000000 ] - [ 0.0003764300000000, 0.0000626700000000, -0.0000584600000000 ] - [ -0.0015819000000000, -0.0001812400000000, -0.0050948500000000 ] - [ 0.0004067300000000, -0.0000348700000000, -0.0000464600000000 ] - [ 0.0023057700000000, -0.0002320400000000, 0.0049653500000000 ] - [ 0.0003397300000000, -0.0000364700000000, -0.0000670100000000 ] - [ -0.0001903100000000, 0.0002114400000000, 0.0028884200000000 ] - [ 0.0000366900000000, 0.0003678000000000, 0.0000617900000000 ] - [ -0.0003802900000000, -0.0006328300000000, 0.0000592500000000 ] - [ -0.0003739300000000, -0.0006562100000000, 0.0000524800000000 ] - [ -0.0005243500000000, 0.0002360300000000, -0.0027444500000000 ] - [ -0.0007869600000000, 0.0003706600000000, 0.0000385600000000 ] - [ 0.0003792800000000, 0.0007094700000000, 0.0000492700000000 ] - [ 0.0003709500000000, 0.0005457000000000, 0.0000564800000000 ] - [ 0.0002874900000000, 0.0000319300000000, -0.0005813300000000 ] - [ 0.0003048200000000, -0.0003117700000000, -0.0001231200000000 ] - [ 0.0004422800000000, 0.0000230600000000, 0.0006940400000000 ] - [ 0.0004460700000000, -0.0003205400000000, 0.0002601900000000 ] - [ -0.0006013900000000, 0.0000650500000000, 0.0002944000000000 ] - [ -0.0003529200000000, 0.0000627500000000, -0.0000373400000000 ] - [ -0.0003762800000000, -0.0003335900000000, -0.0000520800000000 ] - [ -0.0003716100000000, -0.0001670400000000, -0.0000514200000000 ] - [ -0.0001441600000000, 0.0000656900000000, -0.0003876500000000 ] - [ -0.0003804700000000, 0.0000656300000000, -0.0000633000000000 ] - [ 0.0002442600000000, 0.0002090300000000, 0.0003070900000000 ] - [ 0.0002478200000000, 0.0000744900000000, 0.0003020300000000 ] - [ -0.0001170900000000, -0.0002604000000000, 0.0001061300000000 ] - [ 0.0002958800000000, -0.0000408600000000, 0.0003090000000000 ] - [ 0.0006113500000000, -0.0002769100000000, 0.0004995700000000 ] - [ 0.0002022400000000, -0.0000573200000000, 0.0002957000000000 ] - [ 0.0003323000000000, 0.0001526900000000, -0.0007478300000000 ] - [ -0.0002655200000000, 0.0001994600000000, -0.0002850800000000 ] - [ -0.0002436200000000, -0.0003562700000000, -0.0003006000000000 ] - [ -0.0002410700000000, -0.0003258500000000, -0.0002967100000000 ] - [ -0.0008306800000000, 0.0001722300000000, 0.0001456800000000 ] - [ -0.0002215200000000, 0.0002195400000000, -0.0003098700000000 ] - [ 0.0002667800000000, 0.0033224100000000, -0.0002883600000000 ] - [ 0.0002480100000000, 0.0004760400000000, -0.0003004900000000 ] - [ 0.0006249600000000, -0.0016627200000000, 0.0003884800000000 ] - [ -0.0000285500000000, -0.0000828300000000, -0.0000502000000000 ] - [ -0.0001197100000000, -0.0016596100000000, -0.0009986800000000 ] - [ 0.0005372600000000, -0.0001018900000000, -0.0005627300000000 ] - [ 0.0196076200000000, 0.0103335500000000, -0.0140623300000000 ] - [ -0.0002682000000000, -0.0000348100000000, 0.0002748200000000 ] - [ -0.0001701100000000, -0.0216023000000000, 0.0002905200000000 ] - [ -0.0002412100000000, -0.0000553100000000, 0.0002970400000000 ] - [ -0.0191260700000000, 0.0093593600000000, 0.0140317900000000 ] - [ -0.0002173700000000, -0.0000149900000000, 0.0003206200000000 ] - [ -0.0001358200000000, -0.1113533700000000, 0.0001384800000000 ] - [ 0.0000089600000000, 0.0000983100000000, -0.0002670800000000 ] - [ -0.0008574600000000, 0.0592899400000000, 0.0032348200000000 ] - [ 0.0000226100000000, 0.0000244000000000, -0.0002573500000000 ] - [ 0.0008782400000000, 0.0585960500000000, -0.0038674100000000 ] - [ -0.0000062800000000, 0.0000423400000000, -0.0002848300000000 ] - [ -0.0042740600000000, -0.0038360800000000, -0.0105242000000000 ] - [ 0.0006214600000000, -0.0001746700000000, -0.0001553500000000 ] - [ -0.0000170700000000, 0.0060566100000000, 0.0002522600000000 ] - [ -0.0000208800000000, 0.0008763100000000, 0.0002759100000000 ] - [ 0.0042040900000000, -0.0039527200000000, 0.0110663700000000 ] - [ -0.0006623600000000, -0.0002006800000000, 0.0007179100000000 ] - [ 0.0000114100000000, -0.0006900800000000, 0.0002806200000000 ] - [ 0.0000124800000000, -0.0006900100000000, 0.0002647800000000 ] - [ -0.0004084200000000, 0.0002085100000000, 0.0005707600000000 ] - [ 0.0003413800000000, 0.0002096500000000, 0.0004411400000000 ] - [ 0.0004320700000000, 0.0002281500000000, -0.0000311500000000 ] - [ -0.0003057700000000, 0.0002270400000000, 0.0000860200000000 ] - [ 0.0002948000000000, -0.0003969900000000, -0.0004110000000000 ] - [ -0.0001891000000000, -0.0001310200000000, -0.0004118700000000 ] - [ -0.0000146800000000, 0.0009907300000000, -0.0002743300000000 ] - [ -0.0000144500000000, 0.0003340700000000, -0.0002737700000000 ] - [ -0.0003207500000000, -0.0004171900000000, -0.0001572300000000 ] - [ 0.0001540600000000, -0.0001499600000000, -0.0001452000000000 ] - [ 0.0006224300000000, -0.0007558500000000, 0.0033136500000000 ] - [ 0.0004794100000000, -0.0000264400000000, 0.0000508600000000 ] - [ 0.0005256600000000, 0.0008992800000000, 0.0000157100000000 ] - [ 0.0005145700000000, -0.0000058200000000, 0.0000132700000000 ] - [ 0.0004793400000000, -0.0006983200000000, -0.0033077800000000 ] - [ 0.0005589300000000, 0.0000089700000000, -0.0000353100000000 ] - [ -0.0005150500000000, -0.0001312200000000, -0.0000295900000000 ] - [ -0.0005231200000000, 0.0000030100000000, -0.0000115500000000 ] - [ -0.0003651700000000, 0.0000673500000000, -0.0004315200000000 ] - [ -0.0005902300000000, 0.0000278500000000, 0.0000621400000000 ] - [ -0.0006708500000000, 0.0000245200000000, 0.0004051900000000 ] - [ -0.0004635200000000, -0.0000112500000000, -0.0000766100000000 ] - [ -0.0001865300000000, -0.0001011500000000, 0.0001388100000000 ] - [ 0.0044484700000000, -0.0010536700000000, 0.0036273100000000 ] - [ 0.0005173000000000, 0.0001862000000000, -0.0000042600000000 ] - [ 0.0005266700000000, 0.0011947400000000, -0.0000056300000000 ] - [ 0.0012267500000000, -0.0000666100000000, -0.0001404500000000 ] - [ -0.0034342600000000, -0.0009895100000000, -0.0036094000000000 ] - [ -0.0005148300000000, -0.0029303000000000, 0.0000040200000000 ] - [ -0.0005339900000000, -0.0000500700000000, 0.0000069000000000 ] - [ 0.0012348500000000, 0.0016251700000000, -0.0020389900000000 ] - [ -0.0007817800000000, 0.0000801100000000, -0.0001239600000000 ] - [ -0.0022786500000000, 0.0015948000000000, 0.0020564000000000 ] - [ -0.0002828100000000, 0.0000392200000000, 0.0001337300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0045918900000000, 0.0000000000000000, 0.0145084100000000 ] - [ 0.0001154700000000, 0.0000000000000000, 0.0009730300000000 ] - [ -0.0003246100000000, 0.0003546300000000, 0.0024246500000000 ] - [ 0.0000309700000000, 0.0000832200000000, 0.0010234900000000 ] - [ -0.0003246100000000, -0.0003546300000000, 0.0024246500000000 ] - [ 0.0000309700000000, -0.0000832200000000, 0.0010234900000000 ] - [ -0.0012696500000000, -0.0023957900000000, 0.0080102600000000 ] - [ -0.0002212200000000, 0.0000006100000000, -0.0008468800000000 ] - [ -0.0020154200000000, 0.0000000000000000, -0.0006029500000000 ] - [ -0.0002487600000000, 0.0000000000000000, -0.0009002300000000 ] - [ -0.0012696500000000, 0.0023957900000000, 0.0080102600000000 ] - [ -0.0002212200000000, -0.0000006100000000, -0.0008468800000000 ] - [ 0.0003530400000000, 0.0000000000000000, -0.0010997600000000 ] - [ -0.0000372000000000, 0.0000000000000000, -0.0013595000000000 ] - [ 0.0001953700000000, -0.0000014800000000, -0.0011274300000000 ] - [ 0.0000239100000000, -0.0000049200000000, -0.0012010600000000 ] - [ 0.0001953700000000, 0.0000014800000000, -0.0011274300000000 ] - [ 0.0000239100000000, 0.0000049200000000, -0.0012010600000000 ] - [ -0.0005349900000000, 0.0001367900000000, 0.0000666000000000 ] - [ 0.0000568900000000, -0.0001780200000000, 0.0007705600000000 ] - [ -0.0002071700000000, 0.0000000000000000, 0.0008279300000000 ] - [ 0.0000659500000000, 0.0000000000000000, 0.0006836200000000 ] - [ -0.0005349900000000, -0.0001367900000000, 0.0000666000000000 ] - [ 0.0000568900000000, 0.0001780200000000, 0.0007705600000000 ] - [ 0.0479554700000000, 0.0000000000000000, 0.1221661400000000 ] - [ 0.0001928300000000, 0.0000000000000000, 0.0000839100000000 ] - [ 0.0017399800000000, 0.0006644500000000, 0.0055191400000000 ] - [ 0.0002213900000000, 0.0000076200000000, 0.0001492100000000 ] - [ 0.0017399800000000, -0.0006644500000000, 0.0055191400000000 ] - [ 0.0002213900000000, -0.0000076200000000, 0.0001492100000000 ] - [ -0.0021772400000000, 0.0007121900000000, -0.0003536700000000 ] - [ 0.0004369800000000, 0.0001929600000000, 0.0003255900000000 ] - [ -0.0003522700000000, 0.0000000000000000, 0.0001929900000000 ] - [ -0.0002903000000000, 0.0000000000000000, 0.0004844500000000 ] - [ -0.0021772400000000, -0.0007121900000000, -0.0003536700000000 ] - [ 0.0004369800000000, -0.0001929600000000, 0.0003255900000000 ] - [ 0.0008059800000000, 0.0000000000000000, -0.0004236600000000 ] - [ 0.0006306600000000, 0.0000000000000000, 0.0005869500000000 ] - [ 0.0007624000000000, -0.0001398200000000, -0.0002881400000000 ] - [ 0.0000590300000000, -0.0000050700000000, -0.0004716000000000 ] - [ 0.0007624000000000, 0.0001398200000000, -0.0002881400000000 ] - [ 0.0000590300000000, 0.0000050700000000, -0.0004716000000000 ] - [ 0.0003336600000000, 0.0001951100000000, -0.0018307400000000 ] - [ -0.0004419300000000, -0.0000197200000000, -0.0004714600000000 ] - [ -0.0002226200000000, 0.0000000000000000, -0.0007677600000000 ] - [ -0.0005637900000000, 0.0000000000000000, -0.0007984600000000 ] - [ 0.0003336600000000, -0.0001951100000000, -0.0018307400000000 ] - [ -0.0004419300000000, 0.0000197200000000, -0.0004714600000000 ] - [ 0.0003194600000000, 0.0000000000000000, -0.0001431500000000 ] - [ 0.0002153000000000, 0.0000000000000000, 0.0001869300000000 ] - [ -0.0001313600000000, 0.0001351800000000, -0.0001814600000000 ] - [ 0.0002399200000000, -0.0000778500000000, 0.0002025000000000 ] - [ -0.0001313600000000, -0.0001351800000000, -0.0001814600000000 ] - [ 0.0002399200000000, 0.0000778500000000, 0.0002025000000000 ] - [ 0.0001226000000000, -0.0000731200000000, -0.0004104200000000 ] - [ -0.0007056800000000, 0.0000745700000000, -0.0005598800000000 ] - [ -0.0005744600000000, 0.0000000000000000, -0.0004025100000000 ] - [ -0.0005585000000000, 0.0000000000000000, -0.0006475100000000 ] - [ 0.0001226000000000, 0.0000731200000000, -0.0004104200000000 ] - [ -0.0007056800000000, -0.0000745700000000, -0.0005598800000000 ] - [ -0.0016392400000000, 0.0000000000000000, 0.0013659800000000 ] - [ 0.0005577300000000, 0.0000000000000000, -0.0005096600000000 ] - [ -0.0003353800000000, 0.0004935800000000, 0.0012690100000000 ] - [ -0.0002718200000000, -0.0000617100000000, 0.0002590100000000 ] - [ -0.0003353800000000, -0.0004935800000000, 0.0012690100000000 ] - [ -0.0002718200000000, 0.0000617100000000, 0.0002590100000000 ] - [ -0.0158628500000000, -0.0118396200000000, 0.0196821800000000 ] - [ -0.0004720500000000, 0.0000311000000000, 0.0004512200000000 ] - [ -0.0002022000000000, 0.0000000000000000, 0.0011521900000000 ] - [ -0.0004773300000000, 0.0000000000000000, 0.0005195400000000 ] - [ -0.0158628500000000, 0.0118396200000000, 0.0196821800000000 ] - [ -0.0004720500000000, -0.0000311000000000, 0.0004512200000000 ] - [ -0.0371839500000000, 0.0000000000000000, -0.1848786100000000 ] - [ 0.0002515700000000, 0.0000000000000000, -0.0004525100000000 ] - [ 0.0109392800000000, -0.0035569600000000, -0.0077190900000000 ] - [ 0.0002767300000000, -0.0000188500000000, -0.0004636700000000 ] - [ 0.0109392800000000, 0.0035569600000000, -0.0077190900000000 ] - [ 0.0002767300000000, 0.0000188500000000, -0.0004636700000000 ] - [ 0.0065867600000000, -0.0107387000000000, -0.0091150300000000 ] - [ 0.0000938500000000, -0.0004305900000000, -0.0002521300000000 ] - [ -0.0002410900000000, 0.0000000000000000, 0.0007851700000000 ] - [ 0.0006250700000000, 0.0000000000000000, 0.0003254000000000 ] - [ 0.0065867600000000, 0.0107387000000000, -0.0091150300000000 ] - [ 0.0000938500000000, 0.0004305900000000, -0.0002521300000000 ] - [ -0.0002526800000000, 0.0000000000000000, 0.0007470800000000 ] - [ 0.0011200300000000, 0.0000000000000000, 0.0007477700000000 ] - [ 0.0004813800000000, 0.0001718800000000, 0.0007497300000000 ] - [ 0.0003653700000000, 0.0002973100000000, 0.0007481900000000 ] - [ 0.0004813800000000, -0.0001718800000000, 0.0007497300000000 ] - [ 0.0003653700000000, -0.0002973100000000, 0.0007481900000000 ] - [ -0.0002737000000000, 0.0001323700000000, 0.0020273400000000 ] - [ -0.0002957400000000, 0.0001367800000000, 0.0001023600000000 ] - [ -0.0001056600000000, 0.0000000000000000, 0.0004140900000000 ] - [ -0.0002797700000000, 0.0000000000000000, 0.0004510700000000 ] - [ -0.0002737000000000, -0.0001323700000000, 0.0020273400000000 ] - [ -0.0002957400000000, -0.0001367800000000, 0.0001023600000000 ] - [ -0.0048239100000000, 0.0038855600000000, 0.0045864700000000 ] - [ 0.0007376600000000, -0.0000787500000000, -0.0000697500000000 ] - [ 0.0009882200000000, 0.0000000000000000, -0.0002766900000000 ] - [ 0.0008827300000000, 0.0000000000000000, -0.0000965100000000 ] - [ -0.0048239100000000, -0.0038855600000000, 0.0045864700000000 ] - [ 0.0007376600000000, 0.0000787500000000, -0.0000697500000000 ] - [ -0.0012546900000000, 0.0000000000000000, 0.0035892200000000 ] - [ -0.0005124700000000, 0.0000000000000000, 0.0001869500000000 ] - [ -0.0006709600000000, -0.0002525100000000, 0.0004415100000000 ] - [ -0.0004425800000000, -0.0000199300000000, 0.0001490800000000 ] - [ -0.0006709600000000, 0.0002525100000000, 0.0004415100000000 ] - [ -0.0004425800000000, 0.0000199300000000, 0.0001490800000000 ] - [ 0.0002553600000000, -0.0000414800000000, -0.0004753200000000 ] - [ 0.0056507000000000, 0.0049257000000000, -0.0031910500000000 ] - [ 0.0004876600000000, 0.0000000000000000, -0.0007122900000000 ] - [ 0.0003513100000000, 0.0000000000000000, -0.0001927700000000 ] - [ 0.0002553600000000, 0.0000414800000000, -0.0004753200000000 ] - [ 0.0056507000000000, -0.0049257000000000, -0.0031910500000000 ] - [ -0.0030801000000000, 0.0000000000000000, 0.0020536700000000 ] - [ 0.0002316600000000, 0.0000000000000000, 0.0002056400000000 ] - [ -0.0010319100000000, -0.0006146400000000, 0.0005138200000000 ] - [ 0.0000480800000000, -0.0001354300000000, 0.0000700600000000 ] - [ -0.0010319100000000, 0.0006146400000000, 0.0005138200000000 ] - [ 0.0000480800000000, 0.0001354300000000, 0.0000700600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0044864800000000, 0.0000000000000000, -0.0133280600000000 ] - [ 0.0001146900000000, 0.0000000000000000, 0.0009410500000000 ] - [ 0.0005640400000000, -0.0003574600000000, -0.0005156100000000 ] - [ 0.0002069700000000, -0.0000658900000000, 0.0008968100000000 ] - [ 0.0005640400000000, 0.0003574600000000, -0.0005156100000000 ] - [ 0.0002069700000000, 0.0000658900000000, 0.0008968100000000 ] - [ 0.0011312100000000, 0.0023564500000000, -0.0097731600000000 ] - [ -0.0000111500000000, -0.0000135500000000, -0.0010793000000000 ] - [ 0.0018144900000000, 0.0000000000000000, -0.0013113500000000 ] - [ 0.0000257800000000, 0.0000000000000000, -0.0010191900000000 ] - [ 0.0011312100000000, -0.0023564500000000, -0.0097731600000000 ] - [ -0.0000111500000000, 0.0000135500000000, -0.0010793000000000 ] - [ -0.0001339500000000, 0.0000000000000000, -0.0008170700000000 ] - [ 0.0002647600000000, 0.0000000000000000, -0.0005558500000000 ] - [ 0.0000370200000000, 0.0000130000000000, -0.0007966500000000 ] - [ 0.0002172400000000, 0.0000199000000000, -0.0007209900000000 ] - [ 0.0000370200000000, -0.0000130000000000, -0.0007966500000000 ] - [ 0.0002172400000000, -0.0000199000000000, -0.0007209900000000 ] - [ 0.0002945300000000, -0.0001594200000000, 0.0018537700000000 ] - [ -0.0002935800000000, 0.0001661700000000, 0.0011558200000000 ] - [ -0.0000180400000000, 0.0000000000000000, 0.0010920200000000 ] - [ -0.0002920500000000, 0.0000000000000000, 0.0012384600000000 ] - [ 0.0002945300000000, 0.0001594200000000, 0.0018537700000000 ] - [ -0.0002935800000000, -0.0001661700000000, 0.0011558200000000 ] - [ -0.0442329000000000, 0.0000000000000000, -0.1159861600000000 ] - [ 0.0005567900000000, 0.0000000000000000, -0.0002023900000000 ] - [ -0.0009844300000000, -0.0007061900000000, -0.0056394600000000 ] - [ 0.0005199700000000, -0.0000048500000000, -0.0002654700000000 ] - [ -0.0009844300000000, 0.0007061900000000, -0.0056394600000000 ] - [ 0.0005199700000000, 0.0000048500000000, -0.0002654700000000 ] - [ 0.0014446900000000, -0.0007166900000000, 0.0004553400000000 ] - [ -0.0011788600000000, -0.0001924500000000, -0.0002145300000000 ] - [ -0.0003946900000000, 0.0000000000000000, -0.0000741700000000 ] - [ -0.0004830100000000, 0.0000000000000000, -0.0003844300000000 ] - [ 0.0014446900000000, 0.0007166900000000, 0.0004553400000000 ] - [ -0.0011788600000000, 0.0001924500000000, -0.0002145300000000 ] - [ -0.0000616500000000, 0.0000000000000000, 0.0005562600000000 ] - [ 0.0001099800000000, 0.0000000000000000, -0.0004780500000000 ] - [ -0.0000210700000000, 0.0001347500000000, 0.0004066300000000 ] - [ 0.0006774500000000, 0.0000040400000000, 0.0005881900000000 ] - [ -0.0000210700000000, -0.0001347500000000, 0.0004066300000000 ] - [ 0.0006774500000000, -0.0000040400000000, 0.0005881900000000 ] - [ -0.0010832500000000, -0.0002014500000000, 0.0017433000000000 ] - [ -0.0002940600000000, 0.0000185000000000, 0.0003622500000000 ] - [ -0.0005221100000000, 0.0000000000000000, 0.0006706300000000 ] - [ -0.0001797600000000, 0.0000000000000000, 0.0006874600000000 ] - [ -0.0010832500000000, 0.0002014500000000, 0.0017433000000000 ] - [ -0.0002940600000000, -0.0000185000000000, 0.0003622500000000 ] - [ 0.0001768900000000, 0.0000000000000000, 0.0007536000000000 ] - [ 0.0002753800000000, 0.0000000000000000, 0.0004128400000000 ] - [ 0.0006385100000000, -0.0001190100000000, 0.0007951400000000 ] - [ 0.0002536900000000, 0.0000980700000000, 0.0003975700000000 ] - [ 0.0006385100000000, 0.0001190100000000, 0.0007951400000000 ] - [ 0.0002536900000000, -0.0000980700000000, 0.0003975700000000 ] - [ -0.0006246600000000, 0.0000551600000000, -0.0001824000000000 ] - [ 0.0002134900000000, -0.0000943700000000, -0.0000386700000000 ] - [ 0.0000879600000000, 0.0000000000000000, -0.0001961700000000 ] - [ 0.0000686500000000, 0.0000000000000000, 0.0000479400000000 ] - [ -0.0006246600000000, -0.0000551600000000, -0.0001824000000000 ] - [ 0.0002134900000000, 0.0000943700000000, -0.0000386700000000 ] - [ 0.0021818900000000, 0.0000000000000000, -0.0019887500000000 ] - [ -0.0000687400000000, 0.0000000000000000, -0.0000892600000000 ] - [ 0.0008512500000000, -0.0004959400000000, -0.0018894400000000 ] - [ 0.0007735600000000, 0.0000745800000000, -0.0008625800000000 ] - [ 0.0008512500000000, 0.0004959400000000, -0.0018894400000000 ] - [ 0.0007735600000000, -0.0000745800000000, -0.0008625800000000 ] - [ 0.0155680000000000, 0.0119897600000000, -0.0188692000000000 ] - [ -0.0000192700000000, -0.0000503600000000, 0.0001474500000000 ] - [ -0.0002980900000000, 0.0000000000000000, -0.0005618000000000 ] - [ -0.0000098200000000, 0.0000000000000000, 0.0000778200000000 ] - [ 0.0155680000000000, -0.0119897600000000, -0.0188692000000000 ] - [ -0.0000192700000000, 0.0000503600000000, 0.0001474500000000 ] - [ 0.0340527200000000, 0.0000000000000000, 0.1778109700000000 ] - [ -0.0002278000000000, 0.0000000000000000, -0.0000844200000000 ] - [ -0.0110146300000000, 0.0035389100000000, 0.0071579200000000 ] - [ -0.0002513300000000, 0.0000011900000000, -0.0000783400000000 ] - [ -0.0110146300000000, -0.0035389100000000, 0.0071579200000000 ] - [ -0.0002513300000000, -0.0000011900000000, -0.0000783400000000 ] - [ -0.0066398800000000, 0.0108616400000000, 0.0098057600000000 ] - [ -0.0001298000000000, 0.0004501100000000, 0.0008057300000000 ] - [ 0.0002304700000000, 0.0000000000000000, -0.0002568100000000 ] - [ -0.0006594900000000, 0.0000000000000000, 0.0002479500000000 ] - [ -0.0066398800000000, -0.0108616400000000, 0.0098057600000000 ] - [ -0.0001298000000000, -0.0004501100000000, 0.0008057300000000 ] - [ 0.0002798200000000, 0.0000000000000000, -0.0002054100000000 ] - [ -0.0010900600000000, 0.0000000000000000, -0.0002050600000000 ] - [ -0.0004610500000000, -0.0001908000000000, -0.0002036700000000 ] - [ -0.0003328800000000, -0.0003120400000000, -0.0002054900000000 ] - [ -0.0004610500000000, 0.0001908000000000, -0.0002036700000000 ] - [ -0.0003328800000000, 0.0003120400000000, -0.0002054900000000 ] - [ 0.0002409500000000, -0.0001139200000000, -0.0026042700000000 ] - [ 0.0002698200000000, -0.0001226000000000, -0.0006506100000000 ] - [ 0.0000660900000000, 0.0000000000000000, -0.0009742000000000 ] - [ 0.0002530600000000, 0.0000000000000000, -0.0009938500000000 ] - [ 0.0002409500000000, 0.0001139200000000, -0.0026042700000000 ] - [ 0.0002698200000000, 0.0001226000000000, -0.0006506100000000 ] - [ 0.0058735600000000, -0.0039045600000000, -0.0045490800000000 ] - [ 0.0003081000000000, 0.0000421800000000, 0.0000841600000000 ] - [ 0.0000415900000000, 0.0000000000000000, 0.0003044600000000 ] - [ 0.0001556900000000, 0.0000000000000000, 0.0001197500000000 ] - [ 0.0058735600000000, 0.0039045600000000, -0.0045490800000000 ] - [ 0.0003081000000000, -0.0000421800000000, 0.0000841600000000 ] - [ 0.0002019500000000, 0.0000000000000000, -0.0036432500000000 ] - [ -0.0005289100000000, 0.0000000000000000, -0.0002102800000000 ] - [ -0.0003778000000000, 0.0002916600000000, -0.0004611600000000 ] - [ -0.0006038100000000, 0.0000569200000000, -0.0001638800000000 ] - [ -0.0003778000000000, -0.0002916600000000, -0.0004611600000000 ] - [ -0.0006038100000000, -0.0000569200000000, -0.0001638800000000 ] - [ 0.0007965300000000, 0.0000042600000000, 0.0004700600000000 ] - [ -0.0045920600000000, -0.0049755000000000, 0.0031973000000000 ] - [ 0.0005532800000000, 0.0000000000000000, 0.0007019700000000 ] - [ 0.0006976800000000, 0.0000000000000000, 0.0001618000000000 ] - [ 0.0007965300000000, -0.0000042600000000, 0.0004700600000000 ] - [ -0.0045920600000000, 0.0049755000000000, 0.0031973000000000 ] - [ 0.0020703200000000, 0.0000000000000000, -0.0020577800000000 ] - [ -0.0012827600000000, 0.0000000000000000, -0.0001919600000000 ] - [ -0.0000050300000000, 0.0006555200000000, -0.0005003300000000 ] - [ -0.0011032400000000, 0.0001726800000000, -0.0000635600000000 ] - [ -0.0000050300000000, -0.0006555200000000, -0.0005003300000000 ] - [ -0.0011032400000000, -0.0001726800000000, -0.0000635600000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009861900000000, 0.0000186100000000, 0.0013924200000000 ] - [ -0.0003018700000000, -0.0000254900000000, 0.0009151700000000 ] - [ 0.0009861900000000, -0.0000186100000000, 0.0013924200000000 ] - [ -0.0003018700000000, 0.0000254900000000, 0.0009151700000000 ] - [ 0.0006304000000000, 0.0000000000000000, 0.0010553900000000 ] - [ -0.0003175800000000, 0.0000000000000000, 0.0009128200000000 ] - [ 0.0012454700000000, 0.0000000000000000, 0.0010066300000000 ] - [ -0.0004074600000000, 0.0000000000000000, -0.0010832600000000 ] - [ 0.0005900400000000, -0.0003192200000000, -0.0007311800000000 ] - [ -0.0004270300000000, -0.0000314200000000, -0.0010861200000000 ] - [ 0.0005900400000000, 0.0003192200000000, -0.0007311800000000 ] - [ -0.0004270300000000, 0.0000314200000000, -0.0010861200000000 ] - [ -0.0008656600000000, -0.0001289200000000, -0.0004685600000000 ] - [ -0.0001622900000000, 0.0001630800000000, -0.0010476700000000 ] - [ -0.0008656600000000, 0.0001289200000000, -0.0004685600000000 ] - [ -0.0001622900000000, -0.0001630800000000, -0.0010476700000000 ] - [ -0.0002234900000000, 0.0000000000000000, -0.0007758800000000 ] - [ -0.0002768900000000, 0.0000000000000000, -0.0009445500000000 ] - [ -0.0009427100000000, 0.0000000000000000, 0.0005328600000000 ] - [ -0.0011585300000000, 0.0000000000000000, 0.0013260800000000 ] - [ -0.0004535600000000, -0.0000625700000000, 0.0009155300000000 ] - [ -0.0007513700000000, 0.0008911600000000, 0.0014410800000000 ] - [ -0.0004535600000000, 0.0000625700000000, 0.0009155300000000 ] - [ -0.0007513700000000, -0.0008911600000000, 0.0014410800000000 ] - [ 0.0035410800000000, -0.0021517300000000, 0.0020164200000000 ] - [ 0.0000598700000000, -0.0000788900000000, -0.0003252800000000 ] - [ 0.0035410800000000, 0.0021517300000000, 0.0020164200000000 ] - [ 0.0000598700000000, 0.0000788900000000, -0.0003252800000000 ] - [ 0.0009080600000000, 0.0000000000000000, -0.0005526600000000 ] - [ -0.0002388500000000, 0.0000000000000000, -0.0004373700000000 ] - [ -0.0000573300000000, 0.0000000000000000, 0.0009068600000000 ] - [ -0.0006587300000000, 0.0000000000000000, -0.0000335600000000 ] - [ -0.0000377400000000, -0.0000216400000000, 0.0003724300000000 ] - [ -0.0007043300000000, 0.0000036400000000, -0.0000247300000000 ] - [ -0.0000377400000000, 0.0000216400000000, 0.0003724300000000 ] - [ -0.0007043300000000, -0.0000036400000000, -0.0000247300000000 ] - [ 0.0023217000000000, 0.0035328700000000, 0.0033133600000000 ] - [ -0.0000706700000000, 0.0000432700000000, 0.0001883700000000 ] - [ 0.0023217000000000, -0.0035328700000000, 0.0033133600000000 ] - [ -0.0000706700000000, -0.0000432700000000, 0.0001883700000000 ] - [ 0.0010662800000000, 0.0000000000000000, -0.0003732400000000 ] - [ -0.0000730100000000, 0.0000000000000000, 0.0000014400000000 ] - [ -0.0000594300000000, 0.0000000000000000, -0.0010972700000000 ] - [ -0.0008569300000000, 0.0000000000000000, 0.0007466500000000 ] - [ -0.0000250000000000, -0.0001248300000000, -0.0007121700000000 ] - [ -0.0007935400000000, 0.0000243200000000, 0.0006156400000000 ] - [ -0.0000250000000000, 0.0001248300000000, -0.0007121700000000 ] - [ -0.0007935400000000, -0.0000243200000000, 0.0006156400000000 ] - [ -0.0004206100000000, 0.0001927400000000, 0.0003851800000000 ] - [ -0.0002070400000000, -0.0000849400000000, 0.0001356700000000 ] - [ -0.0004206100000000, -0.0001927400000000, 0.0003851800000000 ] - [ -0.0002070400000000, 0.0000849400000000, 0.0001356700000000 ] - [ 0.0006156800000000, 0.0000000000000000, 0.0006430100000000 ] - [ -0.0002105200000000, 0.0000000000000000, 0.0001310400000000 ] - [ -0.0005207800000000, 0.0000000000000000, -0.0021782800000000 ] - [ -0.0008802400000000, 0.0000000000000000, -0.0006313400000000 ] - [ 0.0003150800000000, 0.0010494700000000, 0.0003986500000000 ] - [ -0.0007074200000000, -0.0001103800000000, -0.0006022200000000 ] - [ 0.0003150800000000, -0.0010494700000000, 0.0003986500000000 ] - [ -0.0007074200000000, 0.0001103800000000, -0.0006022200000000 ] - [ 0.0007424900000000, -0.0000064900000000, -0.0005578400000000 ] - [ -0.0001358300000000, 0.0000171700000000, -0.0001057100000000 ] - [ 0.0007424900000000, 0.0000064900000000, -0.0005578400000000 ] - [ -0.0001358300000000, -0.0000171700000000, -0.0001057100000000 ] - [ 0.0007974900000000, 0.0000000000000000, -0.0005573600000000 ] - [ -0.0002781300000000, 0.0000000000000000, 0.0000007600000000 ] - [ -0.0001927900000000, 0.0000000000000000, 0.0007797900000000 ] - [ -0.0005090000000000, 0.0000000000000000, 0.0003292600000000 ] - [ -0.0002506400000000, -0.0009892600000000, 0.0007509700000000 ] - [ -0.0005482200000000, -0.0000262700000000, 0.0003178900000000 ] - [ -0.0002506400000000, 0.0009892600000000, 0.0007509700000000 ] - [ -0.0005482200000000, 0.0000262700000000, 0.0003178900000000 ] - [ -0.0032593300000000, 0.0000946500000000, -0.0056276900000000 ] - [ 0.0003909900000000, -0.0000244400000000, -0.0000543900000000 ] - [ -0.0032593300000000, -0.0000946500000000, -0.0056276900000000 ] - [ 0.0003909900000000, 0.0000244400000000, -0.0000543900000000 ] - [ -0.0011605100000000, 0.0000000000000000, 0.0001980500000000 ] - [ 0.0003672700000000, 0.0000000000000000, 0.0000863500000000 ] - [ -0.0012668700000000, 0.0000000000000000, -0.0004459000000000 ] - [ 0.0006306900000000, 0.0000000000000000, 0.0002840000000000 ] - [ -0.0009965000000000, 0.0001683800000000, 0.0001222300000000 ] - [ 0.0006713900000000, -0.0000477100000000, 0.0003489200000000 ] - [ -0.0009965000000000, -0.0001683800000000, 0.0001222300000000 ] - [ 0.0006713900000000, 0.0000477100000000, 0.0003489200000000 ] - [ 0.0061664400000000, 0.0039444800000000, -0.0048190800000000 ] - [ 0.0010379300000000, -0.0006970100000000, 0.0005424600000000 ] - [ 0.0061664400000000, -0.0039444800000000, -0.0048190800000000 ] - [ 0.0010379300000000, 0.0006970100000000, 0.0005424600000000 ] - [ 0.0000562700000000, 0.0000000000000000, 0.0004473900000000 ] - [ 0.0005046400000000, 0.0000000000000000, 0.0003092300000000 ] - [ 0.0020267300000000, 0.0000000000000000, 0.0023031500000000 ] - [ 0.0014158800000000, 0.0000000000000000, -0.0010314700000000 ] - [ 0.0010108700000000, 0.0017686100000000, 0.0002431000000000 ] - [ 0.0009437000000000, -0.0002336700000000, -0.0008443400000000 ] - [ 0.0010108700000000, -0.0017686100000000, 0.0002431000000000 ] - [ 0.0009437000000000, 0.0002336700000000, -0.0008443400000000 ] - [ -0.0153550200000000, 0.0000000000000000, 0.0016400000000000 ] - [ 0.0011551900000000, 0.0000000000000000, -0.0000576000000000 ] - [ -0.0027021700000000, 0.0000168600000000, 0.0003636900000000 ] - [ 0.0011532400000000, -0.0000321400000000, -0.0000701000000000 ] - [ -0.0027021700000000, -0.0000168600000000, 0.0003636900000000 ] - [ 0.0011532400000000, 0.0000321400000000, -0.0000701000000000 ] - [ -0.0018821200000000, 0.0002041800000000, -0.0004682800000000 ] - [ 0.0000052700000000, -0.0000363500000000, -0.0000201700000000 ] - [ -0.0018821200000000, -0.0002041800000000, -0.0004682800000000 ] - [ 0.0000052700000000, 0.0000363500000000, -0.0000201700000000 ] - [ -0.0011941000000000, 0.0000000000000000, -0.0003199300000000 ] - [ -0.0000079300000000, 0.0000000000000000, -0.0000036400000000 ] - [ 0.0019804900000000, 0.0000000000000000, 0.0013890500000000 ] - [ 0.0019881800000000, 0.0000000000000000, -0.0002531800000000 ] - [ 0.0014370000000000, -0.0003957200000000, 0.0009329000000000 ] - [ 0.0014382600000000, 0.0003245600000000, 0.0000536100000000 ] - [ 0.0014370000000000, 0.0003957200000000, 0.0009329000000000 ] - [ 0.0014382600000000, -0.0003245600000000, 0.0000536100000000 ] - [ -0.0001253600000000, -0.0000283000000000, 0.0000133800000000 ] - [ -0.0007862300000000, -0.0000289000000000, -0.0002425000000000 ] - [ -0.0001253600000000, 0.0000283000000000, 0.0000133800000000 ] - [ -0.0007862300000000, 0.0000289000000000, -0.0002425000000000 ] - [ -0.0001570700000000, 0.0000000000000000, -0.0000311900000000 ] - [ -0.0007788300000000, 0.0000000000000000, -0.0001641500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007581000000000, -0.0000494800000000, 0.0005255200000000 ] - [ 0.0005291200000000, -0.0000013700000000, 0.0010026800000000 ] - [ -0.0007581000000000, 0.0000494800000000, 0.0005255200000000 ] - [ 0.0005291200000000, 0.0000013700000000, 0.0010026800000000 ] - [ -0.0003880300000000, 0.0000000000000000, 0.0008750500000000 ] - [ 0.0005632900000000, 0.0000000000000000, 0.0010191200000000 ] - [ -0.0014754300000000, 0.0000000000000000, -0.0029483200000000 ] - [ 0.0001634800000000, 0.0000000000000000, -0.0008477800000000 ] - [ -0.0008158100000000, 0.0002927400000000, -0.0011856300000000 ] - [ 0.0002012600000000, 0.0000045900000000, -0.0008307800000000 ] - [ -0.0008158100000000, -0.0002927400000000, -0.0011856300000000 ] - [ 0.0002012600000000, -0.0000045900000000, -0.0008307800000000 ] - [ 0.0010945300000000, 0.0001033900000000, -0.0014541300000000 ] - [ 0.0003975500000000, -0.0001903000000000, -0.0008683100000000 ] - [ 0.0010945300000000, -0.0001033900000000, -0.0014541300000000 ] - [ 0.0003975500000000, 0.0001903000000000, -0.0008683100000000 ] - [ 0.0004682100000000, 0.0000000000000000, -0.0011567200000000 ] - [ 0.0005278800000000, 0.0000000000000000, -0.0009873400000000 ] - [ 0.0006904600000000, 0.0000000000000000, 0.0013912100000000 ] - [ 0.0009160000000000, 0.0000000000000000, 0.0006004300000000 ] - [ 0.0002276100000000, 0.0000351800000000, 0.0010011200000000 ] - [ 0.0005257800000000, -0.0009173000000000, 0.0004767000000000 ] - [ 0.0002276100000000, -0.0000351800000000, 0.0010011200000000 ] - [ 0.0005257800000000, 0.0009173000000000, 0.0004767000000000 ] - [ -0.0027229500000000, 0.0020744100000000, -0.0021799000000000 ] - [ 0.0006871500000000, 0.0000748700000000, 0.0002110100000000 ] - [ -0.0027229500000000, -0.0020744100000000, -0.0021799000000000 ] - [ 0.0006871500000000, -0.0000748700000000, 0.0002110100000000 ] - [ -0.0001740800000000, 0.0000000000000000, 0.0004391600000000 ] - [ 0.0009719200000000, 0.0000000000000000, 0.0003287400000000 ] - [ -0.0006753600000000, 0.0000000000000000, -0.0008019000000000 ] - [ -0.0000707000000000, 0.0000000000000000, 0.0001455500000000 ] - [ -0.0007100400000000, 0.0000166600000000, -0.0002574700000000 ] - [ -0.0000415200000000, -0.0000083400000000, 0.0001412200000000 ] - [ -0.0007100400000000, -0.0000166600000000, -0.0002574700000000 ] - [ -0.0000415200000000, 0.0000083400000000, 0.0001412200000000 ] - [ -0.0017195400000000, -0.0036774000000000, -0.0032630600000000 ] - [ 0.0008167000000000, -0.0000473900000000, -0.0000727100000000 ] - [ -0.0017195400000000, 0.0036774000000000, -0.0032630600000000 ] - [ 0.0008167000000000, 0.0000473900000000, -0.0000727100000000 ] - [ -0.0003430200000000, 0.0000000000000000, 0.0004840900000000 ] - [ 0.0008046100000000, 0.0000000000000000, 0.0001097500000000 ] - [ -0.0006737200000000, 0.0000000000000000, 0.0009871700000000 ] - [ 0.0001275800000000, 0.0000000000000000, -0.0008597100000000 ] - [ -0.0007244300000000, 0.0001201500000000, 0.0005991600000000 ] - [ 0.0000471500000000, -0.0000287700000000, -0.0007318100000000 ] - [ -0.0007244300000000, -0.0001201500000000, 0.0005991600000000 ] - [ 0.0000471500000000, 0.0000287700000000, -0.0007318100000000 ] - [ 0.0009276000000000, -0.0002409400000000, 0.0002358300000000 ] - [ 0.0006980600000000, 0.0000486600000000, 0.0004635900000000 ] - [ 0.0009276000000000, 0.0002409400000000, 0.0002358300000000 ] - [ 0.0006980600000000, -0.0000486600000000, 0.0004635900000000 ] - [ -0.0001138600000000, 0.0000000000000000, -0.0000391300000000 ] - [ 0.0007088100000000, 0.0000000000000000, 0.0004702500000000 ] - [ -0.0000358100000000, 0.0000000000000000, 0.0016397600000000 ] - [ 0.0003787000000000, 0.0000000000000000, 0.0000280100000000 ] - [ -0.0008079300000000, -0.0010930300000000, -0.0010038500000000 ] - [ 0.0002158700000000, 0.0000713300000000, 0.0000012900000000 ] - [ -0.0008079300000000, 0.0010930300000000, -0.0010038500000000 ] - [ 0.0002158700000000, -0.0000713300000000, 0.0000012900000000 ] - [ -0.0002539700000000, -0.0000300300000000, -0.0000402100000000 ] - [ 0.0006269700000000, -0.0000535300000000, -0.0004939600000000 ] - [ -0.0002539700000000, 0.0000300300000000, -0.0000402100000000 ] - [ 0.0006269700000000, 0.0000535300000000, -0.0004939600000000 ] - [ -0.0003019600000000, 0.0000000000000000, -0.0000428800000000 ] - [ 0.0007767200000000, 0.0000000000000000, -0.0006026600000000 ] - [ -0.0003044100000000, 0.0000000000000000, -0.0001769000000000 ] - [ 0.0000118700000000, 0.0000000000000000, 0.0002721900000000 ] - [ -0.0002399300000000, 0.0009541500000000, -0.0001508300000000 ] - [ 0.0000580700000000, -0.0000105100000000, 0.0002820500000000 ] - [ -0.0002399300000000, -0.0009541500000000, -0.0001508300000000 ] - [ 0.0000580700000000, 0.0000105100000000, 0.0002820500000000 ] - [ 0.0032695200000000, -0.0000426300000000, 0.0050697300000000 ] - [ -0.0003628100000000, 0.0000609000000000, -0.0004837200000000 ] - [ 0.0032695200000000, 0.0000426300000000, 0.0050697300000000 ] - [ -0.0003628100000000, -0.0000609000000000, -0.0004837200000000 ] - [ 0.0011931600000000, 0.0000000000000000, -0.0007486600000000 ] - [ -0.0003400000000000, 0.0000000000000000, -0.0006402200000000 ] - [ 0.0012456500000000, 0.0000000000000000, 0.0010106600000000 ] - [ -0.0006616400000000, 0.0000000000000000, 0.0002673200000000 ] - [ 0.0009704000000000, -0.0001320300000000, 0.0004152800000000 ] - [ -0.0007032800000000, 0.0000847300000000, 0.0001878000000000 ] - [ 0.0009704000000000, 0.0001320300000000, 0.0004152800000000 ] - [ -0.0007032800000000, -0.0000847300000000, 0.0001878000000000 ] - [ -0.0062033800000000, -0.0039336100000000, 0.0054239500000000 ] - [ -0.0010033000000000, 0.0007219800000000, 0.0000011900000000 ] - [ -0.0062033800000000, 0.0039336100000000, 0.0054239500000000 ] - [ -0.0010033000000000, -0.0007219800000000, 0.0000011900000000 ] - [ -0.0000359700000000, 0.0000000000000000, 0.0001010700000000 ] - [ -0.0004777700000000, 0.0000000000000000, 0.0002435500000000 ] - [ -0.0020721300000000, 0.0000000000000000, -0.0028471800000000 ] - [ -0.0014480000000000, 0.0000000000000000, 0.0004827900000000 ] - [ -0.0010461900000000, -0.0017396500000000, -0.0007837500000000 ] - [ -0.0009753000000000, 0.0002710100000000, 0.0003068700000000 ] - [ -0.0010461900000000, 0.0017396500000000, -0.0007837500000000 ] - [ -0.0009753000000000, -0.0002710100000000, 0.0003068700000000 ] - [ 0.0167530200000000, 0.0000000000000000, -0.0015895300000000 ] - [ -0.0001027500000000, 0.0000000000000000, 0.0000623400000000 ] - [ 0.0037522500000000, -0.0001262500000000, -0.0003389500000000 ] - [ -0.0001125000000000, -0.0000427900000000, 0.0000928600000000 ] - [ 0.0037522500000000, 0.0001262500000000, -0.0003389500000000 ] - [ -0.0001125000000000, 0.0000427900000000, 0.0000928600000000 ] - [ 0.0008432200000000, -0.0002803000000000, 0.0004474000000000 ] - [ -0.0010487100000000, -0.0000388000000000, -0.0000019300000000 ] - [ 0.0008432200000000, 0.0002803000000000, 0.0004474000000000 ] - [ -0.0010487100000000, 0.0000388000000000, -0.0000019300000000 ] - [ 0.0001428900000000, 0.0000000000000000, 0.0003156900000000 ] - [ -0.0010464300000000, 0.0000000000000000, -0.0000006300000000 ] - [ -0.0009380400000000, 0.0000000000000000, -0.0014017100000000 ] - [ -0.0009301600000000, 0.0000000000000000, 0.0002449100000000 ] - [ -0.0003990200000000, 0.0003225800000000, -0.0009567200000000 ] - [ -0.0003977300000000, -0.0003980700000000, -0.0000772600000000 ] - [ -0.0003990200000000, -0.0003225800000000, -0.0009567200000000 ] - [ -0.0003977300000000, 0.0003980700000000, -0.0000772600000000 ] - [ -0.0009179100000000, -0.0000464800000000, 0.0000081800000000 ] - [ -0.0002556400000000, -0.0000461900000000, 0.0002653600000000 ] - [ -0.0009179100000000, 0.0000464800000000, 0.0000081800000000 ] - [ -0.0002556400000000, 0.0000461900000000, 0.0002653600000000 ] - [ -0.0008981600000000, 0.0000000000000000, 0.0000360900000000 ] - [ -0.0002744500000000, 0.0000000000000000, 0.0001688400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001306900000000, 0.0002480200000000, 0.0009425100000000 ] - [ 0.0001045100000000, -0.0000084100000000, 0.0009500300000000 ] - [ 0.0003578000000000, 0.0002771100000000, 0.0009769900000000 ] - [ 0.0001211500000000, 0.0000177700000000, 0.0009680600000000 ] - [ 0.0001221100000000, -0.0001329500000000, 0.0009673900000000 ] - [ 0.0001218500000000, 0.0000078900000000, 0.0009659800000000 ] - [ -0.0001194900000000, 0.0008977100000000, -0.0009615100000000 ] - [ -0.0001222200000000, 0.0000003300000000, -0.0009661900000000 ] - [ -0.0002272700000000, -0.0003031600000000, -0.0006229500000000 ] - [ -0.0001142600000000, -0.0000139600000000, -0.0009776200000000 ] - [ -0.0000001300000000, -0.0002775400000000, -0.0012906900000000 ] - [ -0.0001120800000000, 0.0000138500000000, -0.0009403700000000 ] - [ 0.0000901300000000, 0.0001118300000000, -0.0007014500000000 ] - [ 0.0003372400000000, 0.0001930400000000, -0.0008312800000000 ] - [ 0.0001356400000000, 0.0001390700000000, -0.0012176000000000 ] - [ -0.0001134300000000, 0.0002206000000000, -0.0010875700000000 ] - [ 0.0001234500000000, -0.0001803200000000, -0.0009664000000000 ] - [ 0.0001217900000000, -0.0005666000000000, -0.0009671400000000 ] - [ -0.0001216500000000, 0.0000055300000000, 0.0009668800000000 ] - [ -0.0001222100000000, 0.0007155600000000, 0.0009643000000000 ] - [ -0.0002492900000000, -0.0000374400000000, 0.0009475800000000 ] - [ 0.0000967600000000, -0.0003145000000000, 0.0007620200000000 ] - [ 0.0000222600000000, -0.0000110000000000, 0.0009706900000000 ] - [ -0.0003221900000000, -0.0002972900000000, 0.0011555100000000 ] - [ -0.0027316600000000, 0.0018302000000000, -0.0001134100000000 ] - [ 0.0004742000000000, 0.0000451600000000, -0.0000204300000000 ] - [ 0.0035480900000000, 0.0018601900000000, -0.0000602700000000 ] - [ 0.0002716100000000, 0.0000498500000000, -0.0000969600000000 ] - [ 0.0003613000000000, -0.0005882200000000, -0.0000467500000000 ] - [ 0.0003638900000000, -0.0000866800000000, -0.0000566400000000 ] - [ -0.0003647200000000, 0.0000112800000000, 0.0000555400000000 ] - [ -0.0003647500000000, 0.0000241800000000, 0.0000563400000000 ] - [ -0.0003655500000000, -0.0000283300000000, 0.0001413700000000 ] - [ -0.0003450600000000, -0.0000243600000000, 0.0000454000000000 ] - [ -0.0003793100000000, -0.0000239600000000, -0.0000229900000000 ] - [ -0.0004004300000000, -0.0000196100000000, 0.0000716500000000 ] - [ 0.0031747700000000, 0.0025590900000000, 0.0034280600000000 ] - [ 0.0003454900000000, 0.0000247800000000, -0.0000062000000000 ] - [ -0.0025518300000000, 0.0026051600000000, -0.0033413900000000 ] - [ 0.0003996700000000, 0.0000294500000000, 0.0001233400000000 ] - [ 0.0003748900000000, -0.0006204600000000, 0.0000524000000000 ] - [ 0.0003648300000000, -0.0000557900000000, 0.0000567000000000 ] - [ -0.0003649300000000, 0.0001908800000000, -0.0000567500000000 ] - [ -0.0003647600000000, 0.0000258100000000, -0.0000562800000000 ] - [ -0.0003272200000000, -0.0001267800000000, -0.0003436300000000 ] - [ -0.0003496400000000, -0.0000168200000000, -0.0001229800000000 ] - [ -0.0004172800000000, -0.0001232300000000, 0.0002249600000000 ] - [ -0.0003959100000000, -0.0000123000000000, 0.0000058900000000 ] - [ -0.0000111800000000, 0.0007946700000000, -0.0007624800000000 ] - [ 0.0002498300000000, -0.0000086600000000, 0.0002921800000000 ] - [ 0.0005274500000000, 0.0008419000000000, 0.0014023200000000 ] - [ 0.0002414900000000, 0.0000285700000000, 0.0003077300000000 ] - [ 0.0002450900000000, -0.0005698100000000, 0.0002972100000000 ] - [ 0.0002490800000000, -0.0000059200000000, 0.0003008400000000 ] - [ -0.0002517600000000, 0.0027885000000000, -0.0003157200000000 ] - [ -0.0002488600000000, 0.0000427600000000, -0.0003007500000000 ] - [ 0.0000918300000000, -0.0006585200000000, -0.0003875600000000 ] - [ -0.0002698000000000, -0.0000416800000000, -0.0002813700000000 ] - [ -0.0005772700000000, -0.0006229700000000, -0.0002123000000000 ] - [ -0.0002217100000000, -0.0000048000000000, -0.0003185000000000 ] - [ 0.0002475700000000, 0.0000705000000000, -0.0002982400000000 ] - [ 0.0001949900000000, -0.0000016800000000, -0.0002753000000000 ] - [ 0.0002437600000000, 0.0001079400000000, -0.0003019200000000 ] - [ 0.0002958100000000, 0.0000349300000000, -0.0003243200000000 ] - [ 0.0002494400000000, -0.0000624200000000, -0.0003013100000000 ] - [ 0.0002494100000000, -0.0000285200000000, -0.0003010800000000 ] - [ -0.0002485800000000, 0.0009098800000000, 0.0003015500000000 ] - [ -0.0002489400000000, 0.0000055300000000, 0.0003008900000000 ] - [ -0.0002994000000000, -0.0003541700000000, 0.0004004400000000 ] - [ -0.0001974800000000, -0.0000229900000000, 0.0002925700000000 ] - [ -0.0001912600000000, -0.0003266800000000, 0.0002005400000000 ] - [ -0.0002941200000000, 0.0000140000000000, 0.0003076300000000 ] - [ 0.0011251200000000, -0.0007225100000000, 0.0036229200000000 ] - [ 0.0000313100000000, -0.0000094300000000, -0.0003287600000000 ] - [ -0.0010960800000000, -0.0007688700000000, -0.0041673300000000 ] - [ -0.0000006400000000, -0.0000448700000000, -0.0002078300000000 ] - [ 0.0000169900000000, 0.0009370900000000, -0.0002858700000000 ] - [ 0.0000150600000000, 0.0000319000000000, -0.0002753100000000 ] - [ -0.0000133700000000, -0.0000933700000000, 0.0002800300000000 ] - [ -0.0000145400000000, 0.0000411500000000, 0.0002755900000000 ] - [ -0.0001540500000000, 0.0000453800000000, -0.0000049600000000 ] - [ -0.0000383700000000, 0.0000085200000000, 0.0002297700000000 ] - [ 0.0001213900000000, 0.0000097100000000, 0.0005391000000000 ] - [ 0.0000088000000000, -0.0000290600000000, 0.0003066800000000 ] - [ 0.0027003300000000, -0.0010106700000000, -0.0046750700000000 ] - [ -0.0001345000000000, -0.0000829100000000, 0.0002907400000000 ] - [ -0.0026800800000000, -0.0010695500000000, 0.0052264300000000 ] - [ 0.0001644900000000, -0.0001220100000000, 0.0002450900000000 ] - [ 0.0000065900000000, 0.0012326400000000, 0.0002794400000000 ] - [ 0.0000152200000000, 0.0002239900000000, 0.0002760300000000 ] - [ -0.0000150700000000, -0.0028926500000000, -0.0002783400000000 ] - [ -0.0000138300000000, -0.0000122700000000, -0.0002754100000000 ] - [ 0.0011605100000000, 0.0016069900000000, 0.0003694100000000 ] - [ -0.0001914700000000, 0.0000585900000000, -0.0001150600000000 ] - [ -0.0011842700000000, 0.0015761600000000, -0.0009007800000000 ] - [ 0.0001607700000000, 0.0000237300000000, -0.0004230700000000 ] - [ 0.0005587200000000, -0.0248403600000000, 0.0000512000000000 ] - [ 0.0005267700000000, -0.0000019400000000, 0.0000025100000000 ] - [ 0.0004482300000000, 0.0073674000000000, -0.0000004400000000 ] - [ 0.0005158900000000, -0.0000397100000000, -0.0000006800000000 ] - [ 0.0005912400000000, 0.0072677200000000, 0.0000228800000000 ] - [ 0.0005265500000000, 0.0000350700000000, 0.0000230000000000 ] - [ -0.0002798400000000, -0.0001053800000000, -0.0002934200000000 ] - [ -0.0005195000000000, -0.0000392000000000, -0.0000151200000000 ] - [ -0.0007642900000000, -0.0000316300000000, 0.0002698400000000 ] - [ -0.0005219700000000, 0.0000358900000000, -0.0000075400000000 ] - [ -0.0005267200000000, 0.0001223900000000, -0.0000017200000000 ] - [ -0.0005262700000000, 0.0000078100000000, -0.0000024600000000 ] - [ 0.0005271300000000, -0.0003888000000000, -0.0000019700000000 ] - [ 0.0005270200000000, -0.0003887900000000, -0.0000015600000000 ] - [ 0.0001596800000000, 0.0001777900000000, -0.0002610000000000 ] - [ 0.0008799900000000, 0.0001778600000000, -0.0000425000000000 ] - [ 0.0008823600000000, 0.0002537400000000, 0.0002402700000000 ] - [ 0.0001616800000000, 0.0002536800000000, 0.0000185300000000 ] - [ -0.0005119000000000, -0.0000526000000000, -0.0000076700000000 ] - [ -0.0005124800000000, -0.0000378900000000, -0.0000123800000000 ] - [ -0.0005300500000000, 0.0000225800000000, 0.0000299900000000 ] - [ -0.0005297600000000, 0.0000370200000000, 0.0000344100000000 ] - [ -0.0005267400000000, 0.0000422000000000, 0.0000028100000000 ] - [ -0.0005269000000000, 0.0000224800000000, 0.0000023800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003035800000000, -0.0005787000000000, 0.0002559700000000 ] - [ 0.0003002400000000, -0.0000084200000000, 0.0008648500000000 ] - [ -0.0003035800000000, 0.0005787000000000, 0.0002559700000000 ] - [ 0.0003002400000000, 0.0000084200000000, 0.0008648500000000 ] - [ -0.0001610500000000, 0.0000000000000000, 0.0008269500000000 ] - [ 0.0003029100000000, 0.0000000000000000, 0.0008728200000000 ] - [ 0.0011036700000000, 0.0000000000000000, -0.0011629100000000 ] - [ -0.0001070600000000, 0.0000000000000000, -0.0009226900000000 ] - [ -0.0002558500000000, 0.0005299800000000, -0.0012329900000000 ] - [ -0.0000965800000000, 0.0000157500000000, -0.0008837800000000 ] - [ -0.0002558500000000, -0.0005299800000000, -0.0012329900000000 ] - [ -0.0000965800000000, -0.0000157500000000, -0.0008837800000000 ] - [ 0.0004538300000000, 0.0001370300000000, -0.0009772500000000 ] - [ -0.0004959900000000, 0.0000920600000000, -0.0010329700000000 ] - [ 0.0004538300000000, -0.0001370300000000, -0.0009772500000000 ] - [ -0.0004959900000000, -0.0000920600000000, -0.0010329700000000 ] - [ 0.0002102900000000, 0.0000000000000000, -0.0010332000000000 ] - [ -0.0007422400000000, 0.0000000000000000, -0.0007241100000000 ] - [ -0.0003847700000000, 0.0000000000000000, 0.0010985000000000 ] - [ 0.0006293100000000, 0.0000000000000000, 0.0014541500000000 ] - [ -0.0002829100000000, -0.0000318100000000, 0.0011461300000000 ] - [ 0.0000926100000000, -0.0001758400000000, 0.0011161800000000 ] - [ -0.0002829100000000, 0.0000318100000000, 0.0011461300000000 ] - [ 0.0000926100000000, 0.0001758400000000, 0.0011161800000000 ] - [ -0.0008165700000000, 0.0016427200000000, -0.0003531300000000 ] - [ 0.0003128700000000, 0.0000055300000000, 0.0000543800000000 ] - [ -0.0008165700000000, -0.0016427200000000, -0.0003531300000000 ] - [ 0.0003128700000000, -0.0000055300000000, 0.0000543800000000 ] - [ 0.0002534000000000, 0.0000000000000000, 0.0004806200000000 ] - [ 0.0003828000000000, 0.0000000000000000, 0.0000838000000000 ] - [ -0.0008216600000000, 0.0000000000000000, -0.0017320400000000 ] - [ -0.0002633100000000, 0.0000000000000000, -0.0000992600000000 ] - [ -0.0005410800000000, -0.0000123800000000, -0.0006091300000000 ] - [ -0.0002775400000000, -0.0000058200000000, -0.0001075300000000 ] - [ -0.0005410800000000, 0.0000123800000000, -0.0006091300000000 ] - [ -0.0002775400000000, 0.0000058200000000, -0.0001075300000000 ] - [ 0.0024468100000000, 0.0016402400000000, 0.0025694700000000 ] - [ 0.0003862800000000, -0.0000076300000000, 0.0005551200000000 ] - [ 0.0024468100000000, -0.0016402400000000, 0.0025694700000000 ] - [ 0.0003862800000000, 0.0000076300000000, 0.0005551200000000 ] - [ 0.0006228700000000, 0.0000000000000000, 0.0003885900000000 ] - [ 0.0004542300000000, 0.0000000000000000, 0.0007800100000000 ] - [ -0.0004471200000000, 0.0000000000000000, -0.0010745700000000 ] - [ -0.0003654100000000, 0.0000000000000000, -0.0003015800000000 ] - [ -0.0004744300000000, -0.0001027000000000, -0.0008127300000000 ] - [ -0.0003576400000000, 0.0000046600000000, -0.0002463400000000 ] - [ -0.0004744300000000, 0.0001027000000000, -0.0008127300000000 ] - [ -0.0003576400000000, -0.0000046600000000, -0.0002463400000000 ] - [ -0.0001457300000000, -0.0001650100000000, 0.0010299500000000 ] - [ 0.0003448600000000, 0.0000166500000000, 0.0003154000000000 ] - [ -0.0001457300000000, 0.0001650100000000, 0.0010299500000000 ] - [ 0.0003448600000000, -0.0000166500000000, 0.0003154000000000 ] - [ 0.0004699300000000, 0.0000000000000000, 0.0005100000000000 ] - [ 0.0003100400000000, 0.0000000000000000, 0.0003553100000000 ] - [ -0.0002742000000000, 0.0000000000000000, 0.0054826000000000 ] - [ -0.0003115700000000, 0.0000000000000000, -0.0002436200000000 ] - [ -0.0001214600000000, -0.0003652600000000, -0.0001406600000000 ] - [ -0.0003248200000000, -0.0000346700000000, -0.0002052500000000 ] - [ -0.0001214600000000, 0.0003652600000000, -0.0001406600000000 ] - [ -0.0003248200000000, 0.0000346700000000, -0.0002052500000000 ] - [ -0.0000943400000000, -0.0002744700000000, -0.0002040900000000 ] - [ 0.0004360800000000, -0.0000377000000000, -0.0004629300000000 ] - [ -0.0000943400000000, 0.0002744700000000, -0.0002040900000000 ] - [ 0.0004360800000000, 0.0000377000000000, -0.0004629300000000 ] - [ -0.0000603000000000, 0.0000000000000000, -0.0001713700000000 ] - [ 0.0005713500000000, 0.0000000000000000, -0.0005785500000000 ] - [ 0.0009348900000000, 0.0000000000000000, -0.0003782000000000 ] - [ -0.0002968500000000, 0.0000000000000000, 0.0003605000000000 ] - [ 0.0002500500000000, 0.0007859000000000, -0.0002336700000000 ] - [ -0.0002330100000000, -0.0000068800000000, 0.0003329800000000 ] - [ 0.0002500500000000, -0.0007859000000000, -0.0002336700000000 ] - [ -0.0002330100000000, 0.0000068800000000, 0.0003329800000000 ] - [ -0.0017988500000000, 0.0033113700000000, 0.0042907500000000 ] - [ 0.0000240500000000, 0.0000655900000000, -0.0003453500000000 ] - [ -0.0017988500000000, -0.0033113700000000, 0.0042907500000000 ] - [ 0.0000240500000000, -0.0000655900000000, -0.0003453500000000 ] - [ -0.0000809400000000, 0.0000000000000000, -0.0005663700000000 ] - [ -0.0000112400000000, 0.0000000000000000, -0.0003840100000000 ] - [ 0.0023273500000000, 0.0000000000000000, 0.0038730900000000 ] - [ -0.0003570700000000, 0.0000000000000000, 0.0004749200000000 ] - [ 0.0008420200000000, -0.0003929000000000, 0.0007211400000000 ] - [ -0.0003705000000000, 0.0000919400000000, 0.0004257900000000 ] - [ 0.0008420200000000, 0.0003929000000000, 0.0007211400000000 ] - [ -0.0003705000000000, -0.0000919400000000, 0.0004257900000000 ] - [ -0.0030932200000000, -0.0036101600000000, -0.0029536800000000 ] - [ 0.0004430700000000, -0.0001159600000000, -0.0002046400000000 ] - [ -0.0030932200000000, 0.0036101600000000, -0.0029536800000000 ] - [ 0.0004430700000000, 0.0001159600000000, -0.0002046400000000 ] - [ -0.0003409500000000, 0.0000000000000000, 0.0000941100000000 ] - [ 0.0004794300000000, 0.0000000000000000, -0.0004314300000000 ] - [ 0.0027093200000000, 0.0000000000000000, 0.0017869300000000 ] - [ -0.0004804500000000, 0.0000000000000000, -0.0000785800000000 ] - [ 0.0016187600000000, 0.0020780400000000, 0.0002408800000000 ] - [ -0.0001944300000000, 0.0001521400000000, -0.0002041900000000 ] - [ 0.0016187600000000, -0.0020780400000000, 0.0002408800000000 ] - [ -0.0001944300000000, -0.0001521400000000, -0.0002041900000000 ] - [ 0.0021683000000000, 0.0000000000000000, -0.0139703600000000 ] - [ 0.0004676200000000, 0.0000000000000000, -0.0000251300000000 ] - [ 0.0008697800000000, -0.0000406000000000, -0.0020347700000000 ] - [ 0.0004404800000000, -0.0000257700000000, -0.0000081000000000 ] - [ 0.0008697800000000, 0.0000406000000000, -0.0020347700000000 ] - [ 0.0004404800000000, 0.0000257700000000, -0.0000081000000000 ] - [ -0.0009811600000000, -0.0003203300000000, 0.0012621000000000 ] - [ -0.0005295200000000, -0.0000412500000000, 0.0000490600000000 ] - [ -0.0009811600000000, 0.0003203300000000, 0.0012621000000000 ] - [ -0.0005295200000000, 0.0000412500000000, 0.0000490600000000 ] - [ -0.0008456500000000, 0.0000000000000000, 0.0003708900000000 ] - [ -0.0005274600000000, 0.0000000000000000, 0.0000580500000000 ] - [ 0.0007779700000000, 0.0000000000000000, -0.0002501000000000 ] - [ -0.0008679800000000, 0.0000000000000000, -0.0002531200000000 ] - [ 0.0004580900000000, -0.0000692400000000, -0.0002304900000000 ] - [ -0.0004254900000000, -0.0002882200000000, -0.0002355700000000 ] - [ 0.0004580900000000, 0.0000692400000000, -0.0002304900000000 ] - [ -0.0004254900000000, 0.0002882200000000, -0.0002355700000000 ] - [ -0.0005233200000000, -0.0000190100000000, 0.0005510400000000 ] - [ -0.0002688700000000, -0.0000142900000000, 0.0001423600000000 ] - [ -0.0005233200000000, 0.0000190100000000, 0.0005510400000000 ] - [ -0.0002688700000000, 0.0000142900000000, 0.0001423600000000 ] - [ -0.0004929800000000, 0.0000000000000000, 0.0005377400000000 ] - [ -0.0003613900000000, 0.0000000000000000, 0.0000829700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005308700000000, 0.0005577900000000, 0.0016640800000000 ] - [ -0.0000754000000000, -0.0000182500000000, 0.0010533000000000 ] - [ 0.0005308700000000, -0.0005577900000000, 0.0016640800000000 ] - [ -0.0000754000000000, 0.0000182500000000, 0.0010533000000000 ] - [ 0.0004056000000000, 0.0000000000000000, 0.0011041900000000 ] - [ -0.0000598300000000, 0.0000000000000000, 0.0010590800000000 ] - [ -0.0013840300000000, 0.0000000000000000, -0.0008979900000000 ] - [ -0.0001379700000000, 0.0000000000000000, -0.0010100000000000 ] - [ 0.0000276100000000, -0.0005621900000000, -0.0006834900000000 ] - [ -0.0001301600000000, -0.0000432100000000, -0.0010343800000000 ] - [ 0.0000276100000000, 0.0005621900000000, -0.0006834900000000 ] - [ -0.0001301600000000, 0.0000432100000000, -0.0010343800000000 ] - [ -0.0002275200000000, -0.0001614000000000, -0.0009410200000000 ] - [ 0.0007210500000000, -0.0001189700000000, -0.0008857000000000 ] - [ -0.0002275200000000, 0.0001614000000000, -0.0009410200000000 ] - [ 0.0007210500000000, 0.0001189700000000, -0.0008857000000000 ] - [ 0.0000318900000000, 0.0000000000000000, -0.0008985700000000 ] - [ 0.0009824100000000, 0.0000000000000000, -0.0012051000000000 ] - [ 0.0001388400000000, 0.0000000000000000, 0.0008339400000000 ] - [ -0.0008709400000000, 0.0000000000000000, 0.0004859400000000 ] - [ 0.0000542100000000, 0.0000054200000000, 0.0007722700000000 ] - [ -0.0003203400000000, 0.0001530500000000, 0.0008093200000000 ] - [ 0.0000542100000000, -0.0000054200000000, 0.0007722700000000 ] - [ -0.0003203400000000, -0.0001530500000000, 0.0008093200000000 ] - [ 0.0015884700000000, -0.0016868000000000, 0.0001960800000000 ] - [ 0.0004324500000000, -0.0000101200000000, -0.0001718100000000 ] - [ 0.0015884700000000, 0.0016868000000000, 0.0001960800000000 ] - [ 0.0004324500000000, 0.0000101200000000, -0.0001718100000000 ] - [ 0.0004784200000000, 0.0000000000000000, -0.0005984500000000 ] - [ 0.0003457600000000, 0.0000000000000000, -0.0001970500000000 ] - [ 0.0000978600000000, 0.0000000000000000, 0.0018561500000000 ] - [ -0.0004675700000000, 0.0000000000000000, 0.0002105900000000 ] - [ -0.0002040800000000, 0.0000072000000000, 0.0007255100000000 ] - [ -0.0004697000000000, 0.0000009400000000, 0.0002237300000000 ] - [ -0.0002040800000000, -0.0000072000000000, 0.0007255100000000 ] - [ -0.0004697000000000, -0.0000009400000000, 0.0002237300000000 ] - [ -0.0017280500000000, -0.0016476200000000, -0.0024063700000000 ] - [ 0.0003578800000000, 0.0000031000000000, -0.0004369300000000 ] - [ -0.0017280500000000, 0.0016476200000000, -0.0024063700000000 ] - [ 0.0003578800000000, -0.0000031000000000, -0.0004369300000000 ] - [ 0.0001030300000000, 0.0000000000000000, -0.0002720500000000 ] - [ 0.0002725800000000, 0.0000000000000000, -0.0006687500000000 ] - [ -0.0002837500000000, 0.0000000000000000, 0.0009582200000000 ] - [ -0.0003652600000000, 0.0000000000000000, 0.0001926700000000 ] - [ -0.0002725600000000, 0.0000974400000000, 0.0006923500000000 ] - [ -0.0003887300000000, -0.0000097300000000, 0.0001331700000000 ] - [ -0.0002725600000000, -0.0000974400000000, 0.0006923500000000 ] - [ -0.0003887300000000, 0.0000097300000000, 0.0001331700000000 ] - [ 0.0006658900000000, 0.0000986600000000, -0.0003892400000000 ] - [ 0.0001452600000000, -0.0000533000000000, 0.0002833800000000 ] - [ 0.0006658900000000, -0.0000986600000000, -0.0003892400000000 ] - [ 0.0001452600000000, 0.0000533000000000, 0.0002833800000000 ] - [ 0.0000345000000000, 0.0000000000000000, 0.0000963500000000 ] - [ 0.0001871400000000, 0.0000000000000000, 0.0002458000000000 ] - [ -0.0003399600000000, 0.0000000000000000, -0.0059209400000000 ] - [ -0.0001873300000000, 0.0000000000000000, -0.0003581500000000 ] - [ -0.0003643900000000, 0.0003277200000000, -0.0004555200000000 ] - [ -0.0001683600000000, -0.0000011800000000, -0.0003947400000000 ] - [ -0.0003643900000000, -0.0003277200000000, -0.0004555200000000 ] - [ -0.0001683600000000, 0.0000011800000000, -0.0003947400000000 ] - [ 0.0005886100000000, 0.0002431700000000, -0.0003978900000000 ] - [ 0.0000540600000000, 0.0000011600000000, -0.0001370600000000 ] - [ 0.0005886100000000, -0.0002431700000000, -0.0003978900000000 ] - [ 0.0000540600000000, -0.0000011600000000, -0.0001370600000000 ] - [ 0.0005607100000000, 0.0000000000000000, -0.0004330900000000 ] - [ -0.0000748900000000, 0.0000000000000000, -0.0000225600000000 ] - [ -0.0014454600000000, 0.0000000000000000, 0.0009817900000000 ] - [ -0.0002024900000000, 0.0000000000000000, 0.0002407600000000 ] - [ -0.0007419600000000, -0.0008178500000000, 0.0008300200000000 ] - [ -0.0002594700000000, -0.0000299100000000, 0.0002668500000000 ] - [ -0.0007419600000000, 0.0008178500000000, 0.0008300200000000 ] - [ -0.0002594700000000, 0.0000299100000000, 0.0002668500000000 ] - [ 0.0018851900000000, -0.0033195000000000, -0.0048452400000000 ] - [ 0.0000067000000000, -0.0000292800000000, -0.0001921000000000 ] - [ 0.0018851900000000, 0.0033195000000000, -0.0048452400000000 ] - [ 0.0000067000000000, 0.0000292800000000, -0.0001921000000000 ] - [ 0.0001252100000000, 0.0000000000000000, 0.0000141700000000 ] - [ 0.0000411900000000, 0.0000000000000000, -0.0001681600000000 ] - [ -0.0023836500000000, 0.0000000000000000, -0.0033606900000000 ] - [ 0.0003291700000000, 0.0000000000000000, 0.0000770800000000 ] - [ -0.0008748800000000, 0.0004351000000000, -0.0001821800000000 ] - [ 0.0003418400000000, -0.0000555300000000, 0.0001115900000000 ] - [ -0.0008748800000000, -0.0004351000000000, -0.0001821800000000 ] - [ 0.0003418400000000, 0.0000555300000000, 0.0001115900000000 ] - [ 0.0031031000000000, 0.0036183500000000, 0.0034337600000000 ] - [ -0.0004111600000000, 0.0001546400000000, 0.0007398400000000 ] - [ 0.0031031000000000, -0.0036183500000000, 0.0034337600000000 ] - [ -0.0004111600000000, -0.0001546400000000, 0.0007398400000000 ] - [ 0.0003617300000000, 0.0000000000000000, 0.0004477500000000 ] - [ -0.0004484500000000, 0.0000000000000000, 0.0009816900000000 ] - [ -0.0027211000000000, 0.0000000000000000, -0.0023249000000000 ] - [ 0.0004531800000000, 0.0000000000000000, -0.0004760400000000 ] - [ -0.0016380500000000, -0.0020264500000000, -0.0007735000000000 ] - [ 0.0001681100000000, -0.0001142100000000, -0.0003382500000000 ] - [ -0.0016380500000000, 0.0020264500000000, -0.0007735000000000 ] - [ 0.0001681100000000, 0.0001142100000000, -0.0003382500000000 ] - [ -0.0010796700000000, 0.0000000000000000, 0.0139839800000000 ] - [ 0.0005870000000000, 0.0000000000000000, 0.0000295900000000 ] - [ 0.0001672000000000, -0.0000637600000000, 0.0020546700000000 ] - [ 0.0006035000000000, -0.0000494100000000, 0.0000298900000000 ] - [ 0.0001672000000000, 0.0000637600000000, 0.0020546700000000 ] - [ 0.0006035000000000, 0.0000494100000000, 0.0000298900000000 ] - [ -0.0000651300000000, 0.0002429300000000, -0.0012772800000000 ] - [ -0.0005110500000000, -0.0000337200000000, -0.0000717000000000 ] - [ -0.0000651300000000, -0.0002429300000000, -0.0012772800000000 ] - [ -0.0005110500000000, 0.0000337200000000, -0.0000717000000000 ] - [ -0.0002097200000000, 0.0000000000000000, -0.0003767200000000 ] - [ -0.0005241600000000, 0.0000000000000000, -0.0000630100000000 ] - [ 0.0002800300000000, 0.0000000000000000, 0.0002522100000000 ] - [ 0.0019229800000000, 0.0000000000000000, 0.0002490900000000 ] - [ 0.0005892700000000, -0.0000082300000000, 0.0002149400000000 ] - [ 0.0014644300000000, 0.0002130000000000, 0.0002098300000000 ] - [ 0.0005892700000000, 0.0000082300000000, 0.0002149400000000 ] - [ 0.0014644300000000, -0.0002130000000000, 0.0002098300000000 ] - [ -0.0005178100000000, -0.0000567000000000, -0.0005277300000000 ] - [ -0.0007764400000000, -0.0000610700000000, -0.0001216200000000 ] - [ -0.0005178100000000, 0.0000567000000000, -0.0005277300000000 ] - [ -0.0007764400000000, 0.0000610700000000, -0.0001216200000000 ] - [ -0.0005598900000000, 0.0000000000000000, -0.0005310300000000 ] - [ -0.0006939800000000, 0.0000000000000000, -0.0000795000000000 ]