# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c6743e1-84f1-44b8-8dcf-c6ec1d26c27e/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 PdSO4 / C2/c (15) / materials id 28952](https://mdr.nims.go.jp/datasets/4c466d6e-92ce-4c95-83b2-233177e17b3c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.651986745000000, -3.177535440000000, -0.156064485000000 ] # a - [ 3.651986745000000, 3.177535440000000, -0.156064485000000 ] # b - [ -1.178437720000000, 0.000000000000000, 7.486836250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.120845350000000, 0.228095690000000, 0.790998740000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.771904310000000, 0.879154650000000, 0.709001260000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.879154650000000, 0.771904310000000, 0.209001260000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.228095690000000, 0.120845350000000, 0.290998740000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.780205890000000, 0.193751850000000, 0.409460250000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.806248150000000, 0.219794110000000, 0.090539750000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.219794110000000, 0.806248150000000, 0.590539750000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.193751850000000, 0.780205890000000, 0.909460250000000 ] mass: 15.999400 - symbol: S # 9 coordinates: [ 0.074106690000000, 0.925893310000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.925893310000000, 0.074106690000000, 0.250000000000000 ] mass: 32.065000 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.137838939325856, -0.157354657230825, 0.021696027529169 ] # a* - [ 0.137838939325856, 0.157354657230825, 0.021696027529169 ] # b* - [ 0.005746556318455, 0.000000000000000, 0.134472282431150 ] # c*unit_cell: lattice: - [ 7.303973490000000, 0.000000000000000, -0.312128970000000 ] # a - [ 0.000000000000000, 6.355070880000000, 0.000000000000000 ] # b - [ -1.178437720000000, 0.000000000000000, 7.486836250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.174470520000000, 0.053625170000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.825529480000000, 0.053625170000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.825529480000000, 0.946374830000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.174470520000000, 0.946374830000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.486978870000000, 0.706772980000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.513021130000000, 0.706772980000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.513021130000000, 0.293227020000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.486978870000000, 0.293227020000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.674470520000000, 0.553625170000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.325529480000000, 0.553625170000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.325529480000000, 0.446374830000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.674470520000000, 0.446374830000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.986978870000000, 0.206772980000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.013021130000000, 0.206772980000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.013021130000000, 0.793227020000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.986978870000000, 0.793227020000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.500000000000000, 0.425893310000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.500000000000000, 0.574106690000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.925893310000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.074106690000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: Pd # 21 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 21 - symbol: Pd # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 22 - symbol: Pd # 23 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 21 - symbol: Pd # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 22supercell: lattice: - [ 14.607946979999999, 0.000000000000000, -0.624257940000000 ] # a - [ 0.000000000000000, 12.710141760000001, 0.000000000000000 ] # b - [ -1.178437720000000, 0.000000000000000, 7.486836250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.087235260000000, 0.026812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.587235260000000, 0.026812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.087235260000000, 0.526812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.587235260000000, 0.526812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.412764740000000, 0.026812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.912764740000000, 0.026812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.412764740000000, 0.526812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.912764740000000, 0.526812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.412764740000000, 0.473187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.912764740000000, 0.473187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.412764740000000, 0.973187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.912764740000000, 0.973187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.087235260000000, 0.473187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.587235260000000, 0.473187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.087235260000000, 0.973187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.587235260000000, 0.973187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.243489435000000, 0.353386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.743489435000000, 0.353386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.243489435000000, 0.853386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.743489435000000, 0.853386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.256510565000000, 0.353386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.756510565000000, 0.353386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.256510565000000, 0.853386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.756510565000000, 0.853386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.256510565000000, 0.146613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.756510565000000, 0.146613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.256510565000000, 0.646613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.756510565000000, 0.646613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.243489435000000, 0.146613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.743489435000000, 0.146613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.243489435000000, 0.646613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.743489435000000, 0.646613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.337235260000000, 0.276812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.837235260000000, 0.276812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.337235260000000, 0.776812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.837235260000000, 0.776812585000000, 0.790998740000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.162764740000000, 0.276812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.662764740000000, 0.276812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.162764740000000, 0.776812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.662764740000000, 0.776812585000000, 0.709001260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.162764740000000, 0.223187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.662764740000000, 0.223187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.162764740000000, 0.723187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.662764740000000, 0.723187415000000, 0.209001260000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.337235260000000, 0.223187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.837235260000000, 0.223187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.337235260000000, 0.723187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.837235260000000, 0.723187415000000, 0.290998740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.493489435000000, 0.103386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.993489435000000, 0.103386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.493489435000000, 0.603386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.993489435000000, 0.603386490000000, 0.409460250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.006510565000000, 0.103386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.506510565000000, 0.103386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.006510565000000, 0.603386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.506510565000000, 0.603386490000000, 0.090539750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.006510565000000, 0.396613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.506510565000000, 0.396613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.006510565000000, 0.896613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.506510565000000, 0.896613510000000, 0.590539750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.493489435000000, 0.396613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.993489435000000, 0.396613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.493489435000000, 0.896613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.993489435000000, 0.896613510000000, 0.909460250000000 ] mass: 15.999400 reduced_to: 29 - symbol: S # 65 coordinates: [ 0.250000000000000, 0.212946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.750000000000000, 0.212946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.250000000000000, 0.712946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.750000000000000, 0.712946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.250000000000000, 0.287053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.750000000000000, 0.287053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.250000000000000, 0.787053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.750000000000000, 0.787053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.462946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.462946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 75 coordinates: [ 0.000000000000000, 0.962946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 76 coordinates: [ 0.500000000000000, 0.962946655000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.037053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.037053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.537053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.537053345000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: Pd # 81 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 84 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 85 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 88 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 89 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 90 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 91 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 92 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.487402440000000, -0.671269700000000, 0.005801340000000 ] - [ -1.029244450000000, -1.576123210000000, -0.507372530000000 ] - [ -1.119652720000000, -0.813535160000000, -1.327085650000000 ]- # 2 (O) - [ -1.487402440000000, 0.671269700000000, 0.005801340000000 ] - [ 1.029244450000000, -1.576123210000000, 0.507372530000000 ] - [ -1.119652720000000, 0.813535160000000, -1.327085650000000 ]- # 3 (O) - [ -1.487402440000000, -0.671269700000000, 0.005801340000000 ] - [ -1.029244450000000, -1.576123210000000, -0.507372530000000 ] - [ -1.119652720000000, -0.813535160000000, -1.327085650000000 ]- # 4 (O) - [ -1.487402440000000, 0.671269700000000, 0.005801340000000 ] - [ 1.029244450000000, -1.576123210000000, 0.507372530000000 ] - [ -1.119652720000000, 0.813535160000000, -1.327085650000000 ]- # 5 (O) - [ -1.546445570000000, 0.535773770000000, 1.267313780000000 ] - [ 0.366861810000000, -1.304896760000000, -0.974603200000000 ] - [ 0.275733120000000, -0.785260550000000, -1.872208000000000 ]- # 6 (O) - [ -1.546445570000000, -0.535773770000000, 1.267313780000000 ] - [ -0.366861810000000, -1.304896760000000, 0.974603200000000 ] - [ 0.275733120000000, 0.785260550000000, -1.872208000000001 ]- # 7 (O) - [ -1.546445570000000, 0.535773770000000, 1.267313780000000 ] - [ 0.366861810000000, -1.304896760000000, -0.974603200000000 ] - [ 0.275733120000000, -0.785260550000000, -1.872208000000001 ]- # 8 (O) - [ -1.546445570000000, -0.535773770000000, 1.267313780000000 ] - [ -0.366861810000000, -1.304896760000000, 0.974603200000000 ] - [ 0.275733120000000, 0.785260550000000, -1.872208000000001 ]- # 9 (S) - [ 4.057295420000000, -0.000000000000000, -2.311662630000000 ] - [ 0.000000000000000, 4.279686270000000, 0.000000000000000 ] - [ 1.992074070000000, 0.000000000000000, 4.492130290000000 ]- # 10 (S) - [ 4.057295420000000, -0.000000000000000, -2.311662630000000 ] - [ 0.000000000000000, 4.279686270000000, 0.000000000000000 ] - [ 1.992074070000000, 0.000000000000000, 4.492130290000000 ]- # 11 (Pd) - [ 2.010400610000000, -0.781470560000000, -0.234567600000000 ] - [ -1.174240750000000, 1.482353670000000, -0.462852330000000 ] - [ -0.304234860000000, -0.633299930000000, 1.906457020000000 ]- # 12 (Pd) - [ 2.010400610000000, 0.781470560000000, -0.234567600000000 ] - [ 1.174240750000000, 1.482353670000000, 0.462852330000000 ] - [ -0.304234860000000, 0.633299930000000, 1.906457020000000 ]dielectric_constant: - [ 4.136068300000000, 0.000000000000000, -0.512255970000000 ] - [ 0.000000000000000, 4.285753870000000, 0.000000000000000 ] - [ -0.512256210000000, 0.000000000000000, 4.654852870000000 ]displacements:- atom: 1 displacement: [ 0.0099908814570049, 0.0000000000000000, -0.0004269516507469 ] forces: - [ -0.2767743600000000, -0.1493973400000000, -0.0391345700000000 ] - [ 0.0004415800000000, 0.0001869700000000, 0.0003638600000000 ] - [ -0.0007839900000000, 0.0002334000000000, 0.0004920300000000 ] - [ 0.0003164800000000, 0.0004865400000000, 0.0002320800000000 ] - [ 0.0017856000000000, -0.0009419500000000, 0.0000752000000000 ] - [ 0.0295301100000000, 0.0106491700000000, 0.0100283300000000 ] - [ 0.0008786700000000, 0.0000135300000000, -0.0004027000000000 ] - [ -0.0004878900000000, 0.0007407700000000, -0.0002395200000000 ] - [ 0.0017511600000000, 0.0010274800000000, 0.0002155900000000 ] - [ -0.0004186200000000, -0.0001057900000000, -0.0004449900000000 ] - [ 0.0011049000000000, 0.0000551700000000, -0.0003199800000000 ] - [ -0.0022094600000000, -0.0022185100000000, 0.0014531100000000 ] - [ -0.0022859300000000, 0.0015271700000000, -0.0004522000000000 ] - [ 0.0003306900000000, -0.0001850400000000, 0.0004246400000000 ] - [ -0.0008114500000000, -0.0015659500000000, 0.0016024100000000 ] - [ 0.0004823000000000, -0.0004903500000000, 0.0002707300000000 ] - [ 0.0010771900000000, 0.0014707100000000, 0.0019612400000000 ] - [ 0.0003979700000000, -0.0007773900000000, 0.0000388100000000 ] - [ -0.0014896500000000, 0.0000346600000000, 0.0016376500000000 ] - [ 0.0003725800000000, -0.0001003900000000, 0.0001518400000000 ] - [ 0.0021016300000000, 0.0009739100000000, -0.0015456000000000 ] - [ 0.0007651200000000, -0.0010153300000000, 0.0001333100000000 ] - [ 0.0002668800000000, -0.0010390900000000, 0.0004262100000000 ] - [ 0.0012107600000000, 0.0000774200000000, -0.0016517400000000 ] - [ 0.0017966000000000, 0.0005008000000000, -0.0014866900000000 ] - [ 0.0012799100000000, -0.0011216900000000, -0.0018011800000000 ] - [ 0.0002187800000000, 0.0004663400000000, -0.0003992300000000 ] - [ 0.0005766100000000, 0.0009034000000000, 0.0000546100000000 ] - [ 0.0042434700000000, 0.0056399700000000, 0.0004680300000000 ] - [ 0.0004387600000000, 0.0001331400000000, -0.0003185500000000 ] - [ -0.0005801500000000, 0.0004889000000000, 0.0004251200000000 ] - [ 0.0005650700000000, 0.0009221200000000, -0.0000926000000000 ] - [ 0.0010809500000000, 0.0013175700000000, -0.0003545300000000 ] - [ -0.0008363100000000, -0.0009892300000000, -0.0005016800000000 ] - [ -0.0008109600000000, -0.0002459700000000, 0.0001567900000000 ] - [ 0.0011211200000000, 0.0011784700000000, 0.0003879000000000 ] - [ -0.0000517400000000, 0.0017980600000000, -0.0017335200000000 ] - [ 0.0013430800000000, -0.0008655700000000, -0.0003919800000000 ] - [ -0.0000151800000000, -0.0002837700000000, -0.0007120400000000 ] - [ 0.0013632500000000, -0.0001254700000000, 0.0001053300000000 ] - [ 0.0028512200000000, 0.0078506400000000, 0.0058540200000000 ] - [ 0.0013091800000000, 0.0001762600000000, 0.0000501600000000 ] - [ 0.0001820300000000, 0.0000516300000000, -0.0000236000000000 ] - [ 0.0012308500000000, 0.0007806000000000, -0.0001576900000000 ] - [ 0.0013762900000000, -0.0001572800000000, 0.0009265500000000 ] - [ 0.0013932600000000, -0.0019271300000000, 0.0011273400000000 ] - [ -0.0005623700000000, -0.0000507700000000, 0.0007364400000000 ] - [ -0.0006032800000000, 0.0006989500000000, -0.0002073500000000 ] - [ 0.0006453100000000, -0.0008928000000000, -0.0004208600000000 ] - [ -0.0023924900000000, -0.0002458900000000, 0.0023715500000000 ] - [ 0.0002490400000000, -0.0001382900000000, 0.0004046100000000 ] - [ -0.0011669700000000, 0.0002270100000000, 0.0009872600000000 ] - [ -0.0048078700000000, -0.0054693400000000, 0.0025309300000000 ] - [ 0.0011062300000000, -0.0002532500000000, -0.0009020000000000 ] - [ -0.0004130100000000, 0.0001933400000000, -0.0005790500000000 ] - [ 0.0010954200000000, 0.0000083800000000, -0.0009117600000000 ] - [ -0.0007452400000000, 0.0011202600000000, 0.0007553800000000 ] - [ 0.0010514900000000, 0.0002663600000000, -0.0009657500000000 ] - [ -0.0013629600000000, 0.0093218200000000, 0.0062439400000000 ] - [ 0.0011316500000000, -0.0000459900000000, -0.0009554900000000 ] - [ 0.0006811500000000, 0.0009354300000000, -0.0005888300000000 ] - [ -0.0011278600000000, 0.0004561400000000, 0.0009213800000000 ] - [ 0.0003436100000000, 0.0002188500000000, 0.0002841000000000 ] - [ 0.0154474200000000, 0.0160363000000000, -0.0052477500000000 ] - [ -0.0025429300000000, -0.0040731800000000, 0.0047247500000000 ] - [ -0.0013615800000000, 0.0028842600000000, 0.0025832600000000 ] - [ 0.0009356400000000, -0.0002383400000000, -0.0000184700000000 ] - [ -0.0030068500000000, -0.0021150700000000, -0.0003177800000000 ] - [ -0.0111330900000000, -0.0057310800000000, -0.0006234900000000 ] - [ -0.0033546200000000, 0.0017785800000000, -0.0000472800000000 ] - [ 0.0007344900000000, 0.0004027500000000, -0.0022217800000000 ] - [ -0.0009053200000000, -0.0017879300000000, 0.0013453600000000 ] - [ 0.0017936700000000, -0.0016003600000000, -0.0014795000000000 ] - [ -0.0016719000000000, -0.0009613100000000, 0.0013940000000000 ] - [ 0.2210469500000000, 0.1057477800000000, 0.0327462400000000 ] - [ -0.0028422400000000, 0.0007657500000000, 0.0004955300000000 ] - [ 0.0041650300000000, 0.0049574500000000, -0.0081212700000000 ] - [ -0.0021085400000000, 0.0008180900000000, 0.0010847500000000 ] - [ 0.0033681200000000, -0.0016753900000000, -0.0002871600000000 ] - [ -0.0026504900000000, -0.0008754000000000, 0.0003566900000000 ] - [ 0.0018762200000000, -0.0014969800000000, 0.0005314600000000 ] - [ -0.0009501700000000, 0.0004787400000000, -0.0000734600000000 ] - [ 0.0044189500000000, 0.0014255200000000, -0.0005639400000000 ] - [ -0.0011545900000000, 0.0004100800000000, -0.0000648300000000 ] - [ 0.0187785900000000, -0.0040027600000000, -0.0115581300000000 ] - [ -0.0011166200000000, -0.0004536000000000, 0.0000330400000000 ] - [ 0.0004023500000000, -0.0003488400000000, -0.0001320700000000 ] - [ -0.0009079200000000, -0.0004499300000000, -0.0000411600000000 ] - [ -0.0017574100000000, 0.0011410200000000, -0.0001245600000000 ] - [ -0.0009848400000000, 0.0055913000000000, -0.0051295100000000 ] - [ -0.0001426700000000, -0.0001171700000000, 0.0000161100000000 ] - [ 0.0006429300000000, -0.0008055600000000, 0.0001322000000000 ] - [ -0.0017037400000000, -0.0009952400000000, -0.0000887700000000 ] - [ 0.0009503100000000, 0.0005731500000000, 0.0001824000000000 ] - [ -0.0005757200000000, 0.0003211700000000, 0.0001080800000000 ] - [ -0.0044396400000000, 0.0019144700000000, 0.0038042400000000 ]- atom: 1 displacement: [ -0.0099908814570049, 0.0000000000000000, 0.0004269516507469 ] forces: - [ 0.2880777400000000, 0.1597695900000000, 0.0439611400000000 ] - [ -0.0014313900000000, -0.0003486000000000, 0.0000680300000000 ] - [ -0.0002004600000000, -0.0003995500000000, -0.0000617200000000 ] - [ -0.0013140000000000, -0.0006528200000000, 0.0002024500000000 ] - [ -0.0008129600000000, 0.0007896000000000, -0.0005117800000000 ] - [ -0.0297032600000000, -0.0108895400000000, -0.0109020300000000 ] - [ 0.0001096200000000, -0.0001759000000000, -0.0000313400000000 ] - [ 0.0014897800000000, -0.0009124200000000, -0.0001941000000000 ] - [ -0.0007761900000000, -0.0008765800000000, -0.0006551400000000 ] - [ 0.0014152900000000, 0.0002685100000000, 0.0000126400000000 ] - [ -0.0001278500000000, 0.0001032300000000, -0.0001131500000000 ] - [ 0.0032062200000000, 0.0023864800000000, -0.0018881000000000 ] - [ 0.0013160500000000, -0.0013783400000000, 0.0008897300000000 ] - [ -0.0013166500000000, 0.0003432100000000, 0.0000069500000000 ] - [ -0.0001747400000000, 0.0017452700000000, -0.0011791000000000 ] - [ -0.0014695400000000, 0.0006509600000000, 0.0001637700000000 ] - [ -0.0017011200000000, -0.0021366900000000, -0.0011015600000000 ] - [ -0.0010231300000000, 0.0001131500000000, 0.0008112800000000 ] - [ 0.0008905000000000, -0.0007142700000000, -0.0008108900000000 ] - [ -0.0009953200000000, -0.0005666900000000, 0.0006992700000000 ] - [ -0.0014931100000000, -0.0016409600000000, 0.0006962400000000 ] - [ -0.0001472700000000, 0.0003592300000000, -0.0009944700000000 ] - [ 0.0003524400000000, 0.0003810800000000, -0.0012875700000000 ] - [ -0.0006056200000000, -0.0007445400000000, 0.0007999400000000 ] - [ -0.0011863400000000, 0.0001601100000000, 0.0006584100000000 ] - [ -0.0006765800000000, 0.0018103400000000, 0.0009689100000000 ] - [ 0.0004046000000000, 0.0002013300000000, -0.0004471500000000 ] - [ 0.0000449000000000, -0.0002373300000000, -0.0009043900000000 ] - [ -0.0048080400000000, -0.0049054800000000, 0.0005129700000000 ] - [ -0.0010641400000000, 0.0005274500000000, 0.0011860300000000 ] - [ -0.0000395100000000, 0.0001688700000000, 0.0004307900000000 ] - [ -0.0011902600000000, -0.0002590800000000, 0.0009435900000000 ] - [ -0.0020838100000000, -0.0014945800000000, 0.0007898600000000 ] - [ -0.0001436100000000, 0.0008393800000000, 0.0009454500000000 ] - [ -0.0001762300000000, 0.0000841600000000, 0.0002783500000000 ] - [ -0.0021099500000000, -0.0013465900000000, 0.0000389800000000 ] - [ 0.0010446100000000, -0.0019780300000000, 0.0013216300000000 ] - [ -0.0003632300000000, 0.0007119800000000, -0.0000385000000000 ] - [ 0.0009941200000000, 0.0001181100000000, 0.0002879700000000 ] - [ -0.0003836200000000, -0.0000333800000000, -0.0005431500000000 ] - [ -0.0019674600000000, -0.0076263200000000, -0.0061477500000000 ] - [ -0.0003363800000000, -0.0000204000000000, -0.0004863900000000 ] - [ 0.0008085700000000, 0.0001116300000000, -0.0004107300000000 ] - [ -0.0002422600000000, -0.0006224800000000, -0.0002789300000000 ] - [ -0.0023765900000000, 0.0003177700000000, -0.0004918000000000 ] - [ -0.0023917200000000, 0.0021090400000000, -0.0007077700000000 ] - [ -0.0004239500000000, 0.0002098200000000, -0.0003080000000000 ] - [ -0.0003837700000000, -0.0005413300000000, 0.0006407300000000 ] - [ -0.0012719900000000, 0.0002359700000000, 0.0012841400000000 ] - [ 0.0017981200000000, -0.0004124000000000, -0.0015219000000000 ] - [ -0.0008717900000000, -0.0005323200000000, 0.0004411200000000 ] - [ 0.0005568100000000, -0.0009009300000000, -0.0001460600000000 ] - [ 0.0053944200000000, 0.0047870900000000, -0.0033941000000000 ] - [ -0.0004927000000000, -0.0004123200000000, 0.0000532300000000 ] - [ 0.0010399200000000, -0.0008659800000000, -0.0002685300000000 ] - [ -0.0004812300000000, -0.0006773900000000, 0.0000649700000000 ] - [ 0.0013708700000000, -0.0004683000000000, -0.0016247300000000 ] - [ -0.0004412700000000, 0.0003969100000000, 0.0001159900000000 ] - [ 0.0019407300000000, -0.0090602300000000, -0.0073577700000000 ] - [ -0.0005158500000000, 0.0007181000000000, 0.0001116800000000 ] - [ -0.0013070200000000, -0.0002740400000000, 0.0014470600000000 ] - [ 0.0005188200000000, 0.0002033300000000, -0.0000692100000000 ] - [ -0.0009671000000000, 0.0004410800000000, 0.0005746400000000 ] - [ -0.0162147500000000, -0.0158154200000000, 0.0062432500000000 ] - [ 0.0025591800000000, 0.0040670100000000, -0.0047942800000000 ] - [ 0.0013736400000000, -0.0030035300000000, -0.0026148200000000 ] - [ -0.0009469700000000, 0.0001577800000000, 0.0000170600000000 ] - [ 0.0030257400000000, 0.0020368000000000, 0.0003183500000000 ] - [ 0.0111279800000000, 0.0058158900000000, 0.0005971300000000 ] - [ 0.0033824300000000, -0.0016980500000000, 0.0000492200000000 ] - [ -0.0007256800000000, -0.0003102800000000, 0.0022387200000000 ] - [ 0.0009143700000000, 0.0018825900000000, -0.0013445800000000 ] - [ -0.0018084600000000, 0.0015305000000000, 0.0014922700000000 ] - [ 0.0016854400000000, 0.0008805100000000, -0.0014054300000000 ] - [ -0.2326432800000000, -0.1153664500000000, -0.0363309900000000 ] - [ 0.0028650700000000, -0.0008654800000000, -0.0005000300000000 ] - [ -0.0041954500000000, -0.0049072500000000, 0.0081534100000000 ] - [ 0.0021249700000000, -0.0007378400000000, -0.0010928300000000 ] - [ -0.0033954500000000, 0.0017834100000000, 0.0002911000000000 ] - [ 0.0026715500000000, 0.0009778300000000, -0.0003581100000000 ] - [ -0.0018807900000000, 0.0015093400000000, -0.0005434100000000 ] - [ 0.0009587000000000, -0.0004835100000000, 0.0000727100000000 ] - [ -0.0045014900000000, -0.0013696300000000, 0.0006547800000000 ] - [ 0.0011642900000000, -0.0004131300000000, 0.0000654600000000 ] - [ -0.0180368800000000, 0.0038391700000000, 0.0109133400000000 ] - [ 0.0011247100000000, 0.0004562100000000, -0.0000321500000000 ] - [ -0.0004054200000000, 0.0003528300000000, 0.0001335400000000 ] - [ 0.0009152100000000, 0.0004531000000000, 0.0000410600000000 ] - [ 0.0017746500000000, -0.0011510100000000, 0.0001238300000000 ] - [ 0.0009814000000000, -0.0057162500000000, 0.0052394300000000 ] - [ 0.0001430900000000, 0.0001190800000000, -0.0000171700000000 ] - [ -0.0006457800000000, 0.0008127500000000, -0.0001323300000000 ] - [ 0.0017148100000000, 0.0010038700000000, 0.0000932800000000 ] - [ -0.0009584200000000, -0.0005780900000000, -0.0001844900000000 ] - [ 0.0005743000000000, -0.0003240200000000, -0.0001106900000000 ] - [ 0.0044922100000000, -0.0018957000000000, -0.0038067700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.1556933100000000, -0.1989552200000000, -0.0882888800000000 ] - [ -0.0002192300000000, -0.0002456800000000, 0.0002641600000000 ] - [ -0.0001608100000000, 0.0007889000000000, 0.0006284700000000 ] - [ 0.0000736800000000, 0.0004932600000000, 0.0002693100000000 ] - [ 0.0013750600000000, -0.0009233100000000, 0.0000936000000000 ] - [ -0.0102984300000000, -0.0086638300000000, -0.0039603300000000 ] - [ 0.0003894900000000, 0.0003941000000000, -0.0004901300000000 ] - [ -0.0003309800000000, 0.0008982500000000, -0.0003135500000000 ] - [ 0.0014676700000000, 0.0010019200000000, 0.0001893900000000 ] - [ 0.0003089100000000, 0.0005332800000000, -0.0001838100000000 ] - [ 0.0004581400000000, -0.0003545300000000, -0.0004308000000000 ] - [ -0.0017584800000000, -0.0026713800000000, 0.0007539700000000 ] - [ -0.0019764800000000, 0.0015302500000000, -0.0003628600000000 ] - [ -0.0002221500000000, 0.0002510300000000, 0.0002731100000000 ] - [ 0.0012340100000000, -0.0030699000000000, 0.0019757700000000 ] - [ 0.0000819200000000, -0.0004783400000000, 0.0002562800000000 ] - [ 0.0009552200000000, 0.0016994500000000, 0.0012771800000000 ] - [ -0.0002174700000000, -0.0003479000000000, 0.0003786700000000 ] - [ -0.0014073500000000, 0.0005727700000000, 0.0020295700000000 ] - [ 0.0003799500000000, -0.0004038100000000, -0.0001504800000000 ] - [ 0.0018350100000000, 0.0007727900000000, -0.0014519500000000 ] - [ 0.0003747000000000, -0.0004014600000000, -0.0003493000000000 ] - [ -0.0002331200000000, -0.0005818100000000, 0.0000839600000000 ] - [ 0.0015852900000000, 0.0002960200000000, -0.0021433900000000 ] - [ 0.0014791900000000, 0.0000967200000000, -0.0016632800000000 ] - [ 0.0003882400000000, 0.0001769900000000, -0.0006917800000000 ] - [ -0.0005474700000000, 0.0010338200000000, 0.0001041300000000 ] - [ 0.0005896500000000, 0.0008326500000000, -0.0000715800000000 ] - [ 0.0039539500000000, 0.0031775000000000, -0.0016490200000000 ] - [ -0.0002769900000000, 0.0002139700000000, 0.0004092100000000 ] - [ -0.0007299100000000, 0.0010477900000000, -0.0001103000000000 ] - [ 0.0004374700000000, 0.0008683200000000, -0.0000032100000000 ] - [ 0.0007522600000000, 0.0008936900000000, -0.0001461600000000 ] - [ -0.0006619400000000, -0.0001729100000000, 0.0001483900000000 ] - [ -0.0014269100000000, -0.0001727200000000, -0.0000705900000000 ] - [ 0.0009227700000000, 0.0008854500000000, 0.0004239500000000 ] - [ 0.0006368200000000, 0.0015508500000000, -0.0016024700000000 ] - [ 0.0005470500000000, -0.0001942900000000, -0.0002373000000000 ] - [ -0.0014280400000000, 0.0015417300000000, -0.0008806400000000 ] - [ 0.0012953000000000, -0.0001886800000000, 0.0000787100000000 ] - [ 0.0084930800000000, 0.0023254700000000, 0.0043633500000000 ] - [ 0.0005926300000000, 0.0001006900000000, -0.0001790900000000 ] - [ 0.0004873700000000, 0.0005774300000000, 0.0002337200000000 ] - [ 0.0011931800000000, 0.0006595200000000, -0.0003842400000000 ] - [ 0.0015477000000000, -0.0002161000000000, 0.0006137900000000 ] - [ -0.0002372200000000, -0.0002238600000000, 0.0004328600000000 ] - [ -0.0011059800000000, 0.0006300000000000, 0.0004890700000000 ] - [ -0.0003768900000000, 0.0006242000000000, -0.0001544800000000 ] - [ 0.0002894900000000, -0.0009544900000000, -0.0003088400000000 ] - [ -0.0011742700000000, -0.0019328600000000, -0.0002939500000000 ] - [ -0.0001833500000000, 0.0000950700000000, 0.0007593000000000 ] - [ -0.0008302500000000, 0.0004845100000000, 0.0010206100000000 ] - [ -0.0027842500000000, -0.0035197600000000, 0.0037349300000000 ] - [ 0.0006054300000000, -0.0005456000000000, -0.0005104800000000 ] - [ 0.0000239300000000, 0.0004830600000000, -0.0009037200000000 ] - [ 0.0007984300000000, 0.0000898300000000, -0.0008320600000000 ] - [ -0.0003756400000000, 0.0013610300000000, 0.0006666800000000 ] - [ 0.0005959100000000, 0.0005490100000000, -0.0005354400000000 ] - [ 0.0237150900000000, 0.0223982700000000, 0.0230792200000000 ] - [ 0.0007588500000000, -0.0000799100000000, -0.0008048700000000 ] - [ 0.0003321500000000, 0.0009645500000000, -0.0004174300000000 ] - [ -0.0006829100000000, 0.0009090600000000, 0.0004329600000000 ] - [ -0.0001459200000000, -0.0000660400000000, 0.0006912500000000 ] - [ 0.0325168300000000, 0.0121662800000000, -0.0132603000000000 ] - [ -0.0021780400000000, -0.0027692800000000, 0.0037129300000000 ] - [ 0.0001247300000000, 0.0004805800000000, 0.0002574900000000 ] - [ 0.0036225800000000, -0.0023713200000000, 0.0003514500000000 ] - [ -0.0027112300000000, -0.0017669000000000, -0.0002581600000000 ] - [ -0.0094814100000000, -0.0054617100000000, 0.0013633500000000 ] - [ -0.0004255700000000, 0.0001356100000000, -0.0000062600000000 ] - [ 0.0008437300000000, -0.0009693700000000, -0.0020366500000000 ] - [ -0.0011405700000000, -0.0013733800000000, 0.0019356900000000 ] - [ 0.0007604300000000, -0.0026484200000000, -0.0009975300000000 ] - [ -0.0006975300000000, -0.0014820700000000, 0.0008601300000000 ] - [ 0.1051383900000000, 0.1323242000000000, 0.0372212400000000 ] - [ -0.0014541800000000, 0.0013005700000000, 0.0000271500000000 ] - [ 0.0009655900000000, 0.0086425200000000, -0.0052162900000000 ] - [ -0.0007696800000000, 0.0013978100000000, 0.0007241000000000 ] - [ 0.0021077400000000, -0.0025743200000000, -0.0001213100000000 ] - [ -0.0015662500000000, -0.0014290700000000, -0.0000100200000000 ] - [ 0.0014370000000000, -0.0015475000000000, 0.0005946300000000 ] - [ -0.0002319300000000, 0.0000046200000000, 0.0000367900000000 ] - [ 0.0059682900000000, -0.0003619700000000, -0.0032133800000000 ] - [ -0.0007592800000000, 0.0004890500000000, -0.0000494800000000 ] - [ 0.0010552700000000, 0.0393690300000000, 0.0376133100000000 ] - [ -0.0002540400000000, 0.0000231500000000, 0.0000383100000000 ] - [ -0.0002530100000000, -0.0009102100000000, -0.0001983400000000 ] - [ -0.0007091400000000, -0.0004389700000000, -0.0000606600000000 ] - [ -0.0014132200000000, 0.0011507400000000, -0.0002665800000000 ] - [ 0.0003286400000000, 0.0004280900000000, 0.0003403100000000 ] - [ 0.0004940700000000, -0.0004788800000000, 0.0000589000000000 ] - [ 0.0003526700000000, -0.0009921300000000, 0.0002375400000000 ] - [ -0.0013428100000000, -0.0008461300000000, -0.0000060500000000 ] - [ 0.0003148300000000, -0.0001222400000000, -0.0001370000000000 ] - [ 0.0004185700000000, 0.0006289700000000, 0.0001796000000000 ] - [ -0.0065307200000000, 0.0015638800000000, 0.0047059400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.1611670300000000, 0.2013391800000000, 0.0885836900000000 ] - [ -0.0007636600000000, 0.0000820100000000, 0.0001644700000000 ] - [ -0.0008298600000000, -0.0009594900000000, -0.0002010300000000 ] - [ -0.0010713500000000, -0.0006637700000000, 0.0001577300000000 ] - [ -0.0003825800000000, 0.0007524500000000, -0.0005175100000000 ] - [ 0.0115811600000000, 0.0085969800000000, 0.0035320400000000 ] - [ 0.0006044200000000, -0.0005606700000000, 0.0000593200000000 ] - [ 0.0013327200000000, -0.0010733100000000, -0.0001109400000000 ] - [ -0.0004746000000000, -0.0008332300000000, -0.0006183100000000 ] - [ 0.0006813400000000, -0.0003666900000000, -0.0002481700000000 ] - [ 0.0005238600000000, 0.0005181500000000, 0.0000010700000000 ] - [ 0.0027696600000000, 0.0028645600000000, -0.0011709900000000 ] - [ 0.0009825700000000, -0.0013577300000000, 0.0007870700000000 ] - [ -0.0007563000000000, -0.0000898600000000, 0.0001562500000000 ] - [ -0.0022320900000000, 0.0032553200000000, -0.0015577800000000 ] - [ -0.0010637200000000, 0.0006430800000000, 0.0001703000000000 ] - [ -0.0015551200000000, -0.0023234400000000, -0.0003934900000000 ] - [ -0.0003898700000000, -0.0003309200000000, 0.0004591800000000 ] - [ 0.0008045500000000, -0.0012472600000000, -0.0011916200000000 ] - [ -0.0009923600000000, -0.0002644400000000, 0.0010063400000000 ] - [ -0.0012156500000000, -0.0014308600000000, 0.0005965600000000 ] - [ 0.0002463400000000, -0.0002710400000000, -0.0004997800000000 ] - [ 0.0008428700000000, -0.0000805700000000, -0.0009409400000000 ] - [ -0.0010241600000000, -0.0009839800000000, 0.0013341100000000 ] - [ -0.0008618000000000, 0.0005701700000000, 0.0008000500000000 ] - [ 0.0002341100000000, 0.0004880000000000, -0.0001620400000000 ] - [ 0.0011626500000000, -0.0003545400000000, -0.0009425700000000 ] - [ 0.0000238200000000, -0.0001595600000000, -0.0007732000000000 ] - [ -0.0044655200000000, -0.0024628400000000, 0.0024606900000000 ] - [ -0.0003274400000000, 0.0004496400000000, 0.0004398900000000 ] - [ 0.0001192200000000, -0.0003827000000000, 0.0009638000000000 ] - [ -0.0010505900000000, -0.0001949100000000, 0.0008441900000000 ] - [ -0.0017461900000000, -0.0010491000000000, 0.0005670900000000 ] - [ -0.0003267000000000, 0.0000010000000000, 0.0002761900000000 ] - [ 0.0004288900000000, 0.0000034800000000, 0.0004995700000000 ] - [ -0.0019116300000000, -0.0010557100000000, -0.0000087800000000 ] - [ 0.0003503500000000, -0.0017088400000000, 0.0011734700000000 ] - [ 0.0004550400000000, 0.0000182100000000, -0.0001913000000000 ] - [ 0.0024120900000000, -0.0017203800000000, 0.0004685500000000 ] - [ -0.0003079100000000, 0.0000241400000000, -0.0005103200000000 ] - [ -0.0073792000000000, -0.0019863500000000, -0.0046008200000000 ] - [ 0.0003956100000000, 0.0000652300000000, -0.0002458500000000 ] - [ 0.0005076400000000, -0.0004042300000000, -0.0006624100000000 ] - [ -0.0001967800000000, -0.0004932300000000, -0.0000380500000000 ] - [ -0.0025170100000000, 0.0003837500000000, -0.0001811700000000 ] - [ -0.0007308500000000, 0.0003759800000000, -0.0000007500000000 ] - [ 0.0001108300000000, -0.0004560000000000, -0.0000674000000000 ] - [ -0.0006083200000000, -0.0004600900000000, 0.0005853100000000 ] - [ -0.0008975300000000, 0.0002844900000000, 0.0011552300000000 ] - [ 0.0005754600000000, 0.0012757500000000, 0.0011795800000000 ] - [ -0.0004266800000000, -0.0007701700000000, 0.0000811000000000 ] - [ 0.0002198100000000, -0.0011619800000000, -0.0001844600000000 ] - [ 0.0033597000000000, 0.0028230300000000, -0.0045698300000000 ] - [ 0.0000118600000000, -0.0001247100000000, -0.0003387000000000 ] - [ 0.0005871700000000, -0.0011573600000000, 0.0000602200000000 ] - [ -0.0001852600000000, -0.0007611800000000, -0.0000133400000000 ] - [ 0.0009833500000000, -0.0006938200000000, -0.0015174900000000 ] - [ 0.0000163700000000, 0.0001196000000000, -0.0003173200000000 ] - [ -0.0236171400000000, -0.0221606100000000, -0.0247662000000000 ] - [ -0.0001406600000000, 0.0007583900000000, -0.0000355900000000 ] - [ -0.0009437200000000, -0.0002899100000000, 0.0012609500000000 ] - [ 0.0000709200000000, -0.0002454900000000, 0.0004236300000000 ] - [ -0.0004638900000000, 0.0007287000000000, 0.0001661600000000 ] - [ -0.0337947200000000, -0.0117602700000000, 0.0144980300000000 ] - [ 0.0022002000000000, 0.0026389900000000, -0.0036536600000000 ] - [ -0.0001398300000000, -0.0005424700000000, -0.0002393200000000 ] - [ -0.0036283000000000, 0.0022793200000000, -0.0003543100000000 ] - [ 0.0027248900000000, 0.0016817600000000, 0.0002581500000000 ] - [ 0.0093692800000000, 0.0054819900000000, -0.0013475600000000 ] - [ 0.0003950600000000, -0.0000247500000000, 0.0000096000000000 ] - [ -0.0008360000000000, 0.0010568100000000, 0.0020482400000000 ] - [ 0.0011383200000000, 0.0014823400000000, -0.0019747100000000 ] - [ -0.0007632600000000, 0.0025678400000000, 0.0009884100000000 ] - [ 0.0006975900000000, 0.0013945200000000, -0.0008539600000000 ] - [ -0.1111837100000000, -0.1352995600000000, -0.0384254300000000 ] - [ 0.0014411600000000, -0.0013914800000000, -0.0000328900000000 ] - [ -0.0009904300000000, -0.0085890600000000, 0.0051679200000000 ] - [ 0.0007690000000000, -0.0013056500000000, -0.0007164200000000 ] - [ -0.0020950800000000, 0.0026706200000000, 0.0001265700000000 ] - [ 0.0015553100000000, 0.0015252100000000, 0.0000082400000000 ] - [ -0.0014217900000000, 0.0015384500000000, -0.0006042800000000 ] - [ 0.0002260200000000, 0.0000010400000000, -0.0000402200000000 ] - [ -0.0060364000000000, 0.0003657900000000, 0.0032220500000000 ] - [ 0.0007590400000000, -0.0004922600000000, 0.0000500700000000 ] - [ -0.0007101600000000, -0.0386630400000000, -0.0360123300000000 ] - [ 0.0002441600000000, -0.0000286600000000, -0.0000370900000000 ] - [ 0.0002534200000000, 0.0009100600000000, 0.0001981700000000 ] - [ 0.0007115500000000, 0.0004425500000000, 0.0000613000000000 ] - [ 0.0014029300000000, -0.0011394000000000, 0.0002600500000000 ] - [ -0.0003618800000000, -0.0003792800000000, -0.0003776400000000 ] - [ -0.0004943900000000, 0.0004779500000000, -0.0000577500000000 ] - [ -0.0003552400000000, 0.0009970400000000, -0.0002396200000000 ] - [ 0.0013356700000000, 0.0008412100000000, 0.0000056400000000 ] - [ -0.0003098400000000, 0.0001301400000000, 0.0001393700000000 ] - [ -0.0004166500000000, -0.0006270900000000, -0.0001809800000000 ] - [ 0.0066088200000000, -0.0015709700000000, -0.0047292200000000 ]- atom: 1 displacement: [ -0.0015548697132890, 0.0000000000000000, 0.0098783794305896 ] forces: - [ -0.0043346500000000, -0.0643183600000000, -0.1401453300000000 ] - [ -0.0004877000000000, -0.0000762700000000, 0.0002715100000000 ] - [ -0.0001634600000000, 0.0002748300000000, 0.0004553000000000 ] - [ -0.0006129300000000, -0.0001174400000000, 0.0000863500000000 ] - [ 0.0005881900000000, -0.0002526200000000, -0.0001153600000000 ] - [ 0.0058248300000000, 0.0019654200000000, -0.0097159500000000 ] - [ 0.0002448800000000, 0.0001722200000000, -0.0003924200000000 ] - [ 0.0006358400000000, -0.0001141600000000, -0.0000452400000000 ] - [ 0.0007422300000000, 0.0003357300000000, 0.0000084800000000 ] - [ 0.0004110300000000, 0.0001472400000000, -0.0002417800000000 ] - [ 0.0002879800000000, -0.0001258600000000, -0.0003394800000000 ] - [ 0.0026509600000000, 0.0013901500000000, 0.0015268000000000 ] - [ -0.0008898300000000, 0.0004284800000000, 0.0000552600000000 ] - [ -0.0004043900000000, 0.0000663200000000, 0.0003310600000000 ] - [ 0.0010150500000000, -0.0013921900000000, 0.0021965000000000 ] - [ -0.0005898200000000, 0.0001278100000000, 0.0001401800000000 ] - [ 0.0006667000000000, 0.0002333300000000, 0.0011641200000000 ] - [ -0.0001815500000000, -0.0004337500000000, 0.0003562600000000 ] - [ -0.0012210300000000, 0.0005892400000000, 0.0020848400000000 ] - [ -0.0002337200000000, -0.0002829700000000, 0.0010141900000000 ] - [ 0.0009099000000000, -0.0000476300000000, -0.0008876900000000 ] - [ 0.0003913400000000, -0.0004470300000000, -0.0003794300000000 ] - [ 0.0001371200000000, -0.0006030100000000, 0.0002354900000000 ] - [ -0.0013857100000000, -0.0008786000000000, 0.0018000800000000 ] - [ 0.0000453100000000, 0.0000676200000000, -0.0011954400000000 ] - [ 0.0006825400000000, 0.0000448600000000, -0.0008556800000000 ] - [ -0.0002890600000000, 0.0007902300000000, -0.0000800300000000 ] - [ 0.0001723800000000, 0.0000319700000000, -0.0007389900000000 ] - [ 0.0021732000000000, 0.0005169000000000, -0.0031747200000000 ] - [ -0.0001612300000000, 0.0003499600000000, 0.0002393800000000 ] - [ -0.0006470200000000, 0.0009148400000000, -0.0000814600000000 ] - [ -0.0005135900000000, 0.0001688100000000, 0.0004751200000000 ] - [ -0.0005816200000000, -0.0000907300000000, 0.0000728000000000 ] - [ -0.0005086200000000, -0.0002220900000000, 0.0000927800000000 ] - [ -0.0011745400000000, -0.0001243900000000, -0.0000104700000000 ] - [ -0.0013176300000000, -0.0006314400000000, -0.0000474200000000 ] - [ 0.0000516700000000, 0.0002872400000000, -0.0008117600000000 ] - [ 0.0006796500000000, -0.0002534900000000, -0.0002849700000000 ] - [ -0.0009773800000000, 0.0013088800000000, -0.0009635700000000 ] - [ 0.0001806700000000, -0.0000538600000000, -0.0003639300000000 ] - [ 0.0059592100000000, 0.0033661800000000, -0.0043535000000000 ] - [ 0.0006287600000000, 0.0001000500000000, -0.0001757000000000 ] - [ 0.0007636300000000, 0.0005334700000000, 0.0003503800000000 ] - [ 0.0004621100000000, -0.0001922800000000, 0.0001467000000000 ] - [ 0.0001344000000000, -0.0000925800000000, 0.0003481700000000 ] - [ -0.0000740900000000, 0.0000038000000000, 0.0003135900000000 ] - [ -0.0008839300000000, 0.0004727100000000, 0.0006080100000000 ] - [ 0.0000610100000000, -0.0002862500000000, 0.0007564200000000 ] - [ -0.0002665200000000, -0.0004619000000000, 0.0002864500000000 ] - [ 0.0010285900000000, -0.0001858900000000, 0.0039503000000000 ] - [ -0.0004382800000000, -0.0001370000000000, 0.0007181200000000 ] - [ -0.0002909700000000, -0.0001390700000000, 0.0004629400000000 ] - [ 0.0002976700000000, 0.0005592000000000, 0.0028581000000000 ] - [ 0.0003083200000000, -0.0003477500000000, -0.0004782500000000 ] - [ 0.0003732300000000, -0.0001419100000000, -0.0006330000000000 ] - [ 0.0002670700000000, -0.0003392700000000, -0.0002945800000000 ] - [ 0.0002176100000000, 0.0005445600000000, -0.0000887400000000 ] - [ 0.0003167800000000, 0.0003276000000000, -0.0005249400000000 ] - [ 0.0233281900000000, 0.0310782400000000, 0.0155732300000000 ] - [ 0.0002386700000000, 0.0003532100000000, -0.0003423000000000 ] - [ -0.0002129800000000, 0.0005235800000000, 0.0001548700000000 ] - [ -0.0002902700000000, 0.0003337900000000, 0.0005114400000000 ] - [ -0.0004166400000000, 0.0002041400000000, 0.0005961000000000 ] - [ -0.0240296900000000, -0.0192549400000000, 0.0042039200000000 ] - [ 0.0005549600000000, -0.0012224700000000, 0.0019260600000000 ] - [ -0.0003176800000000, 0.0004874600000000, 0.0006526800000000 ] - [ 0.0026686900000000, -0.0017002600000000, 0.0003111700000000 ] - [ 0.0011412000000000, 0.0006836000000000, 0.0003702200000000 ] - [ -0.0039014100000000, -0.0001765900000000, 0.0010467000000000 ] - [ -0.0004566900000000, 0.0003283500000000, 0.0000089200000000 ] - [ 0.0003217200000000, -0.0009816000000000, -0.0024631400000000 ] - [ -0.0006160700000000, 0.0015551100000000, -0.0025701900000000 ] - [ -0.0005276400000000, -0.0004340100000000, -0.0003968500000000 ] - [ 0.0004225000000000, -0.0003278800000000, 0.0003679900000000 ] - [ -0.0052745700000000, 0.0119717000000000, 0.0666044900000000 ] - [ -0.0000926000000000, 0.0001407700000000, -0.0002330800000000 ] - [ -0.0023246900000000, -0.0002638300000000, -0.0047479000000000 ] - [ 0.0003477700000000, 0.0002849700000000, 0.0002107900000000 ] - [ 0.0006433500000000, -0.0005854900000000, -0.0000050700000000 ] - [ -0.0003705300000000, -0.0002986000000000, -0.0004354700000000 ] - [ 0.0004340100000000, -0.0002157800000000, -0.0000251800000000 ] - [ -0.0001549700000000, 0.0001223500000000, -0.0000295900000000 ] - [ 0.0047197900000000, -0.0015145800000000, -0.0034333100000000 ] - [ 0.0001288000000000, -0.0001775600000000, 0.0001128200000000 ] - [ -0.0070900700000000, 0.0385416300000000, 0.0719830300000000 ] - [ -0.0001312100000000, -0.0001134600000000, -0.0000041000000000 ] - [ -0.0004637000000000, -0.0003326400000000, -0.0000672500000000 ] - [ 0.0001866300000000, 0.0001113800000000, -0.0000063700000000 ] - [ -0.0001392000000000, 0.0003293900000000, -0.0002278400000000 ] - [ -0.0026148900000000, 0.0009454100000000, -0.0008985400000000 ] - [ 0.0004816300000000, -0.0003343200000000, -0.0000139900000000 ] - [ -0.0003851800000000, -0.0001146500000000, -0.0000489500000000 ] - [ -0.0003550500000000, -0.0001408600000000, 0.0000118300000000 ] - [ 0.0000856300000000, 0.0001282700000000, 0.0000514800000000 ] - [ 0.0003260900000000, 0.0003317600000000, 0.0001962500000000 ] - [ 0.0034555200000000, -0.0035954500000000, -0.0049307000000000 ]- atom: 1 displacement: [ 0.0015548697132890, 0.0000000000000000, -0.0098783794305896 ] forces: - [ 0.0017627400000000, 0.0611556600000000, 0.1378926900000000 ] - [ -0.0004963700000000, -0.0000921900000000, 0.0001553400000000 ] - [ -0.0008239900000000, -0.0004413200000000, -0.0000268200000000 ] - [ -0.0003813400000000, -0.0000512800000000, 0.0003399400000000 ] - [ 0.0004064500000000, 0.0000767800000000, -0.0003053400000000 ] - [ -0.0048381300000000, -0.0020370200000000, 0.0092960100000000 ] - [ 0.0007485500000000, -0.0003385000000000, -0.0000371000000000 ] - [ 0.0003600300000000, -0.0000567000000000, -0.0003778400000000 ] - [ 0.0002558000000000, -0.0001607900000000, -0.0004322900000000 ] - [ 0.0005805800000000, 0.0000248400000000, -0.0001861800000000 ] - [ 0.0006939800000000, 0.0002886700000000, -0.0000876500000000 ] - [ -0.0016451100000000, -0.0012163300000000, -0.0019256000000000 ] - [ -0.0001102000000000, -0.0002490700000000, 0.0003657700000000 ] - [ -0.0005723000000000, 0.0000977100000000, 0.0000961200000000 ] - [ -0.0020080800000000, 0.0015598400000000, -0.0017761200000000 ] - [ -0.0003861800000000, 0.0000337500000000, 0.0002854400000000 ] - [ -0.0012553300000000, -0.0008602200000000, -0.0002719400000000 ] - [ -0.0004255900000000, -0.0002449900000000, 0.0004820500000000 ] - [ 0.0006057900000000, -0.0012540100000000, -0.0012270300000000 ] - [ -0.0003711400000000, -0.0003878900000000, -0.0001647900000000 ] - [ -0.0002828700000000, -0.0006103000000000, 0.0000288800000000 ] - [ 0.0002269600000000, -0.0002243600000000, -0.0004701300000000 ] - [ 0.0004686200000000, -0.0000649700000000, -0.0010808100000000 ] - [ 0.0019699400000000, 0.0002070400000000, -0.0026289000000000 ] - [ 0.0005707000000000, 0.0006007100000000, 0.0003246900000000 ] - [ -0.0000656100000000, 0.0006255700000000, 0.0000090200000000 ] - [ 0.0008978700000000, -0.0001053800000000, -0.0007515800000000 ] - [ 0.0004431100000000, 0.0006468900000000, -0.0001008300000000 ] - [ -0.0027665800000000, 0.0001360800000000, 0.0039454600000000 ] - [ -0.0004438300000000, 0.0003136000000000, 0.0006125200000000 ] - [ 0.0000346600000000, -0.0002446900000000, 0.0009312000000000 ] - [ -0.0000929900000000, 0.0005087500000000, 0.0003623200000000 ] - [ -0.0004163200000000, -0.0000798200000000, 0.0003574100000000 ] - [ -0.0004776600000000, 0.0000517800000000, 0.0003329900000000 ] - [ 0.0001690300000000, -0.0000486600000000, 0.0004367200000000 ] - [ 0.0003337400000000, 0.0004636900000000, 0.0004693300000000 ] - [ 0.0009327400000000, -0.0004472800000000, 0.0003806300000000 ] - [ 0.0003181500000000, 0.0000780000000000, -0.0001398800000000 ] - [ 0.0019447100000000, -0.0014796900000000, 0.0005483700000000 ] - [ 0.0008104200000000, -0.0001130200000000, -0.0000630400000000 ] - [ -0.0047979400000000, -0.0030189000000000, 0.0040149000000000 ] - [ 0.0003546600000000, 0.0000656000000000, -0.0002470800000000 ] - [ 0.0002327200000000, -0.0003558200000000, -0.0007725200000000 ] - [ 0.0005422600000000, 0.0003670600000000, -0.0005712200000000 ] - [ -0.0011028900000000, 0.0002580700000000, 0.0000839800000000 ] - [ -0.0008996400000000, 0.0001540600000000, 0.0001156900000000 ] - [ -0.0001129800000000, -0.0002955900000000, -0.0001828400000000 ] - [ -0.0010443600000000, 0.0004563300000000, -0.0003309900000000 ] - [ -0.0003379800000000, -0.0002115900000000, 0.0005576900000000 ] - [ -0.0016586100000000, -0.0004727700000000, -0.0031305000000000 ] - [ -0.0001692900000000, -0.0005375100000000, 0.0001224100000000 ] - [ -0.0003193200000000, -0.0005336000000000, 0.0003773500000000 ] - [ 0.0002827700000000, -0.0011984600000000, -0.0036569500000000 ] - [ 0.0003077300000000, -0.0003266500000000, -0.0003672100000000 ] - [ 0.0002355000000000, -0.0005298900000000, -0.0002102000000000 ] - [ 0.0003465700000000, -0.0003304400000000, -0.0005519500000000 ] - [ 0.0003853400000000, 0.0001271900000000, -0.0007558100000000 ] - [ 0.0002927800000000, 0.0003424500000000, -0.0003258900000000 ] - [ -0.0229031300000000, -0.0309946100000000, -0.0166206800000000 ] - [ 0.0003795900000000, 0.0003227800000000, -0.0004992100000000 ] - [ -0.0003919700000000, 0.0001557700000000, 0.0006819900000000 ] - [ -0.0003209000000000, 0.0003337100000000, 0.0003439300000000 ] - [ -0.0001901600000000, 0.0004568700000000, 0.0002619000000000 ] - [ 0.0233204500000000, 0.0195942200000000, -0.0033447400000000 ] - [ -0.0005571800000000, 0.0010929000000000, -0.0018919900000000 ] - [ 0.0003078700000000, -0.0005584900000000, -0.0006422500000000 ] - [ -0.0026514800000000, 0.0015959400000000, -0.0003114600000000 ] - [ -0.0011486600000000, -0.0007833000000000, -0.0003696300000000 ] - [ 0.0037798700000000, 0.0002276700000000, -0.0010249300000000 ] - [ 0.0004359500000000, -0.0002241000000000, -0.0000046200000000 ] - [ -0.0003104300000000, 0.0010611800000000, 0.0024480700000000 ] - [ 0.0006066400000000, -0.0014619600000000, 0.0025584400000000 ] - [ 0.0005294100000000, 0.0003368600000000, 0.0003856900000000 ] - [ -0.0004255900000000, 0.0002301200000000, -0.0003560300000000 ] - [ 0.0068426300000000, -0.0106140700000000, -0.0660093500000000 ] - [ 0.0000772500000000, -0.0002249200000000, 0.0002300600000000 ] - [ 0.0023165600000000, 0.0003890300000000, 0.0047187300000000 ] - [ -0.0003523100000000, -0.0001856000000000, -0.0002016800000000 ] - [ -0.0006224500000000, 0.0006646600000000, 0.0000082900000000 ] - [ 0.0003518800000000, 0.0003842700000000, 0.0004351600000000 ] - [ -0.0004126500000000, 0.0002025000000000, 0.0000190700000000 ] - [ 0.0001505400000000, -0.0001191700000000, 0.0000277600000000 ] - [ -0.0047268100000000, 0.0015247100000000, 0.0034202700000000 ] - [ -0.0001337400000000, 0.0001775100000000, -0.0001114300000000 ] - [ 0.0073462900000000, -0.0363739100000000, -0.0698139800000000 ] - [ 0.0001230600000000, 0.0001095300000000, 0.0000061700000000 ] - [ 0.0004629200000000, 0.0003275000000000, 0.0000663500000000 ] - [ -0.0001894000000000, -0.0001126900000000, 0.0000068900000000 ] - [ 0.0001265300000000, -0.0003170200000000, 0.0002219800000000 ] - [ 0.0026105600000000, -0.0009277400000000, 0.0008815200000000 ] - [ -0.0004787600000000, 0.0003303400000000, 0.0000158700000000 ] - [ 0.0003856700000000, 0.0001110800000000, 0.0000509000000000 ] - [ 0.0003414500000000, 0.0001347200000000, -0.0000105100000000 ] - [ -0.0000814900000000, -0.0001242500000000, -0.0000501700000000 ] - [ -0.0003246100000000, -0.0003280100000000, -0.0001958800000000 ] - [ -0.0034856400000000, 0.0035655300000000, 0.0049016000000000 ]- atom: 17 displacement: [ 0.0099908814570049, 0.0000000000000000, -0.0004269516507469 ] forces: - [ 0.0008678000000000, 0.0011188800000000, 0.0013540500000000 ] - [ 0.0002433500000000, 0.0000054100000000, 0.0004542000000000 ] - [ -0.0017731900000000, -0.0012450400000000, -0.0009763800000000 ] - [ 0.0002023300000000, 0.0006227400000000, 0.0003695000000000 ] - [ 0.0023740300000000, -0.0016472500000000, 0.0007039800000000 ] - [ 0.0009262200000000, -0.0001429000000000, -0.0000632800000000 ] - [ 0.0004067000000000, 0.0004743700000000, -0.0004213400000000 ] - [ 0.0013730100000000, -0.0014379200000000, -0.0018553300000000 ] - [ 0.0020301900000000, 0.0013019700000000, -0.0002087000000000 ] - [ 0.0015594300000000, 0.0001749500000000, 0.0003503500000000 ] - [ 0.0003682200000000, -0.0007934600000000, -0.0008450800000000 ] - [ 0.0007365000000000, 0.0003519300000000, -0.0002967100000000 ] - [ 0.0041353000000000, -0.0041653600000000, 0.0035687200000000 ] - [ 0.0003017700000000, 0.0000569800000000, 0.0004877800000000 ] - [ -0.0007808400000000, 0.0004866400000000, -0.0001527700000000 ] - [ 0.0004050800000000, -0.0006782800000000, 0.0001394400000000 ] - [ -0.1780115200000000, 0.0475572800000000, 0.0921185900000000 ] - [ 0.0004280300000000, -0.0004568900000000, -0.0000302500000000 ] - [ -0.0010505400000000, -0.0003887100000000, 0.0007114300000000 ] - [ 0.0004739500000000, -0.0006388000000000, -0.0000911200000000 ] - [ -0.0067660400000000, -0.0066356600000000, -0.0194620900000000 ] - [ 0.0011028000000000, 0.0000571000000000, -0.0010453900000000 ] - [ -0.0004830500000000, -0.0006339900000000, 0.0000664200000000 ] - [ 0.0009312700000000, -0.0003556300000000, -0.0006566900000000 ] - [ -0.0019929200000000, 0.0014020600000000, 0.0010865500000000 ] - [ 0.0009445800000000, 0.0003072500000000, -0.0006677800000000 ] - [ -0.0004435400000000, 0.0004055100000000, 0.0000051400000000 ] - [ 0.0010737900000000, -0.0000524700000000, -0.0011489700000000 ] - [ -0.0033162700000000, 0.0000435900000000, 0.0007408400000000 ] - [ 0.0004303700000000, 0.0006063900000000, -0.0000253700000000 ] - [ -0.0010933400000000, 0.0000613500000000, 0.0010167900000000 ] - [ 0.0004268200000000, 0.0004415000000000, -0.0000784900000000 ] - [ -0.0026284700000000, -0.0009276400000000, 0.0010825200000000 ] - [ 0.0005059500000000, 0.0005384300000000, 0.0004140000000000 ] - [ -0.0013896600000000, -0.0006357300000000, 0.0000860400000000 ] - [ 0.0000627600000000, 0.0000221200000000, 0.0001508800000000 ] - [ -0.0047297200000000, 0.0031231400000000, -0.0011666900000000 ] - [ 0.0013189000000000, -0.0003851800000000, -0.0000795400000000 ] - [ -0.0002314000000000, 0.0001761600000000, -0.0002440300000000 ] - [ 0.0013040000000000, -0.0005907300000000, -0.0001318300000000 ] - [ -0.0004866900000000, 0.0226419700000000, 0.0222898800000000 ] - [ 0.0013346400000000, 0.0005461400000000, -0.0001532000000000 ] - [ -0.0006214800000000, -0.0006379500000000, -0.0004877100000000 ] - [ 0.0012730500000000, 0.0003797800000000, -0.0000748900000000 ] - [ 0.0148328300000000, -0.0339858300000000, -0.0216209400000000 ] - [ 0.0001678100000000, -0.0000639800000000, 0.0001943800000000 ] - [ -0.0013433900000000, 0.0004622600000000, 0.0000896700000000 ] - [ 0.0005542100000000, -0.0005879200000000, 0.0004787600000000 ] - [ 0.0006343500000000, -0.0016096800000000, -0.0007553600000000 ] - [ -0.0000985500000000, -0.0002041400000000, 0.0002028500000000 ] - [ -0.0000756800000000, 0.0001356400000000, 0.0008018800000000 ] - [ 0.0006648500000000, -0.0011003800000000, -0.0000686900000000 ] - [ 0.0006088400000000, 0.0001351900000000, -0.0011581400000000 ] - [ 0.0011350200000000, -0.0004868100000000, -0.0011177300000000 ] - [ 0.0006827500000000, -0.0014727600000000, 0.0003903100000000 ] - [ 0.0011410000000000, 0.0002506300000000, -0.0009409700000000 ] - [ -0.0005722600000000, -0.0057087700000000, -0.0086727200000000 ] - [ 0.0010887100000000, 0.0006334800000000, -0.0004484800000000 ] - [ 0.0005407400000000, 0.0007919900000000, -0.0000477200000000 ] - [ 0.0010219400000000, -0.0001012400000000, -0.0008139700000000 ] - [ 0.0002733800000000, 0.0009744100000000, -0.0003248700000000 ] - [ 0.0002457700000000, 0.0003398800000000, -0.0009843000000000 ] - [ 0.0000950600000000, -0.0003110300000000, 0.0009137600000000 ] - [ 0.0000628500000000, 0.0005262800000000, 0.0002135000000000 ] - [ 0.0077131100000000, -0.0006723100000000, -0.0026010100000000 ] - [ -0.0023687100000000, -0.0004354600000000, 0.0005075700000000 ] - [ 0.0020996000000000, 0.0003003300000000, -0.0008837600000000 ] - [ -0.0018942100000000, 0.0004973700000000, 0.0010978100000000 ] - [ 0.0810808000000000, -0.0251957000000000, -0.0423640500000000 ] - [ -0.0020030600000000, -0.0004050100000000, 0.0008940900000000 ] - [ 0.0025813000000000, 0.0005891700000000, -0.0006107900000000 ] - [ -0.0023599900000000, 0.0005967800000000, 0.0005936900000000 ] - [ 0.0023047000000000, 0.0039502400000000, 0.0068930600000000 ] - [ -0.0008373400000000, -0.0017677700000000, 0.0003822200000000 ] - [ -0.0020320300000000, -0.0010612500000000, 0.0000453800000000 ] - [ -0.0030455500000000, 0.0015991600000000, 0.0000227900000000 ] - [ -0.0001093200000000, -0.0010183000000000, 0.0009818700000000 ] - [ -0.0017665600000000, 0.0026445700000000, 0.0020883100000000 ] - [ -0.0046370600000000, 0.0033186100000000, -0.0009063200000000 ] - [ -0.0028159200000000, -0.0018954600000000, -0.0003142600000000 ] - [ 0.0919908300000000, -0.0032257900000000, -0.0222235700000000 ] - [ -0.0011189400000000, 0.0003658800000000, 0.0000396900000000 ] - [ 0.0006630200000000, -0.0002366500000000, 0.0000225100000000 ] - [ -0.0009192000000000, 0.0005011600000000, -0.0001023900000000 ] - [ 0.0006103000000000, -0.0013973600000000, -0.0039762500000000 ] - [ -0.0010298100000000, -0.0004553200000000, 0.0000336000000000 ] - [ 0.0011318600000000, 0.0006517800000000, 0.0003620200000000 ] - [ -0.0008884700000000, -0.0004033800000000, -0.0000375700000000 ] - [ -0.0018087000000000, 0.0048603000000000, -0.0055336600000000 ] - [ -0.0005783500000000, 0.0001357300000000, -0.0000032200000000 ] - [ 0.0007173400000000, -0.0006825600000000, 0.0000049200000000 ] - [ -0.0011150600000000, 0.0006922800000000, 0.0000395600000000 ] - [ -0.0021465300000000, -0.0007057600000000, 0.0022722000000000 ] - [ -0.0011304200000000, -0.0007756700000000, -0.0002232100000000 ] - [ 0.0007910100000000, 0.0006678800000000, 0.0002784500000000 ] - [ -0.0004810600000000, -0.0001087300000000, 0.0000556600000000 ]- atom: 17 displacement: [ -0.0099908814570049, 0.0000000000000000, 0.0004269516507469 ] forces: - [ -0.0018841100000000, -0.0013220300000000, -0.0009609900000000 ] - [ -0.0012365700000000, -0.0001744600000000, -0.0000303200000000 ] - [ 0.0008053000000000, 0.0011007100000000, 0.0014250500000000 ] - [ -0.0012044500000000, -0.0007988500000000, 0.0000597900000000 ] - [ -0.0014003100000000, 0.0014862400000000, -0.0011324000000000 ] - [ 0.0000515600000000, -0.0000225800000000, -0.0003644000000000 ] - [ 0.0005900800000000, -0.0006477700000000, -0.0000023700000000 ] - [ -0.0004123800000000, 0.0013208300000000, 0.0014495500000000 ] - [ -0.0010454100000000, -0.0011409900000000, -0.0002260900000000 ] - [ -0.0005623300000000, -0.0000016100000000, -0.0007794700000000 ] - [ 0.0006150900000000, 0.0009622100000000, 0.0004225000000000 ] - [ 0.0002542900000000, -0.0001841500000000, -0.0001255100000000 ] - [ -0.0052027700000000, 0.0044176600000000, -0.0032050000000000 ] - [ -0.0012880700000000, 0.0001088700000000, -0.0000652700000000 ] - [ -0.0002031300000000, -0.0003208900000000, 0.0005836400000000 ] - [ -0.0013905700000000, 0.0008465000000000, 0.0002863200000000 ] - [ 0.1831456100000000, -0.0484359800000000, -0.0931343800000000 ] - [ -0.0010445800000000, -0.0002172100000000, 0.0008745800000000 ] - [ 0.0004413100000000, -0.0002802600000000, 0.0001358500000000 ] - [ -0.0010857300000000, -0.0000336700000000, 0.0009359500000000 ] - [ 0.0072143300000000, 0.0060246900000000, 0.0185122700000000 ] - [ -0.0004941300000000, -0.0007274300000000, 0.0001977100000000 ] - [ 0.0010946100000000, -0.0000306800000000, -0.0009199200000000 ] - [ -0.0003287400000000, -0.0003111100000000, -0.0001921500000000 ] - [ 0.0026067900000000, -0.0007243700000000, -0.0019677700000000 ] - [ -0.0003364600000000, 0.0003690000000000, -0.0001719700000000 ] - [ 0.0010597300000000, 0.0002740300000000, -0.0008421300000000 ] - [ -0.0004617800000000, 0.0007329600000000, 0.0003104700000000 ] - [ 0.0027561700000000, 0.0006310800000000, 0.0001089900000000 ] - [ -0.0010446800000000, 0.0000555200000000, 0.0008846000000000 ] - [ 0.0004883300000000, 0.0006056700000000, -0.0001678200000000 ] - [ -0.0010409600000000, 0.0002311300000000, 0.0009235000000000 ] - [ 0.0016480200000000, 0.0007551100000000, -0.0006553200000000 ] - [ -0.0015000200000000, -0.0007092300000000, 0.0000141900000000 ] - [ 0.0003939200000000, 0.0004648000000000, 0.0003415900000000 ] - [ -0.0010508200000000, -0.0001903700000000, 0.0002728200000000 ] - [ 0.0058108300000000, -0.0033694300000000, 0.0007552900000000 ] - [ -0.0003345200000000, 0.0002172600000000, -0.0003456500000000 ] - [ 0.0012105000000000, -0.0003445000000000, -0.0001751400000000 ] - [ -0.0003177500000000, 0.0004246300000000, -0.0002962200000000 ] - [ 0.0014615500000000, -0.0226050800000000, -0.0227639700000000 ] - [ -0.0003636900000000, -0.0003860300000000, -0.0002724900000000 ] - [ 0.0016244200000000, 0.0008154500000000, 0.0000627400000000 ] - [ -0.0002767500000000, -0.0002072300000000, -0.0003523500000000 ] - [ -0.0154447900000000, 0.0334400400000000, 0.0218291000000000 ] - [ -0.0011539800000000, 0.0002314900000000, 0.0002300900000000 ] - [ 0.0003533500000000, -0.0002896300000000, 0.0003336700000000 ] - [ -0.0015462600000000, 0.0007614300000000, -0.0000561500000000 ] - [ -0.0012380000000000, 0.0009451900000000, 0.0016105100000000 ] - [ -0.0005081600000000, -0.0004634000000000, 0.0006504000000000 ] - [ -0.0005353400000000, -0.0008168200000000, 0.0000321000000000 ] - [ -0.0012699800000000, 0.0004273700000000, 0.0009022900000000 ] - [ -0.0000166700000000, -0.0008093100000000, 0.0003313800000000 ] - [ -0.0005268900000000, -0.0001857600000000, 0.0002770700000000 ] - [ -0.0000756400000000, 0.0008117500000000, -0.0012386500000000 ] - [ -0.0005364300000000, -0.0009246000000000, 0.0000981800000000 ] - [ 0.0010084600000000, 0.0065740000000000, 0.0081462400000000 ] - [ -0.0004860900000000, 0.0000354300000000, -0.0003969000000000 ] - [ 0.0000643700000000, -0.0001274700000000, -0.0008030900000000 ] - [ -0.0004130000000000, 0.0007839100000000, -0.0000202200000000 ] - [ -0.0008891500000000, -0.0003082400000000, 0.0011743300000000 ] - [ -0.0008632400000000, 0.0003266000000000, 0.0018845200000000 ] - [ -0.0007053100000000, 0.0009759500000000, -0.0000594500000000 ] - [ -0.0006801800000000, 0.0001432500000000, 0.0006356500000000 ] - [ -0.0077725000000000, 0.0005965900000000, 0.0026476800000000 ] - [ 0.0023871800000000, 0.0003521200000000, -0.0005148700000000 ] - [ -0.0021091500000000, -0.0003915200000000, 0.0008827100000000 ] - [ 0.0019054600000000, -0.0005925700000000, -0.0011026000000000 ] - [ -0.0820303800000000, 0.0255619100000000, 0.0426753200000000 ] - [ 0.0020150600000000, 0.0005035100000000, -0.0008970500000000 ] - [ -0.0025905800000000, -0.0005034100000000, 0.0006150500000000 ] - [ 0.0023716200000000, -0.0005084700000000, -0.0005957600000000 ] - [ -0.0023683600000000, -0.0041502900000000, -0.0070302800000000 ] - [ 0.0008448900000000, 0.0016893600000000, -0.0003995000000000 ] - [ 0.0020599400000000, 0.0009861400000000, -0.0000475200000000 ] - [ 0.0030680900000000, -0.0017031500000000, -0.0000243700000000 ] - [ 0.0000994600000000, 0.0011181900000000, -0.0010026600000000 ] - [ 0.0017766800000000, -0.0025629600000000, -0.0020965800000000 ] - [ 0.0046690000000000, -0.0032521300000000, 0.0009018400000000 ] - [ 0.0028353600000000, 0.0020021500000000, 0.0003183700000000 ] - [ -0.0967918800000000, 0.0037858600000000, 0.0239450600000000 ] - [ 0.0011281700000000, -0.0003689600000000, -0.0000400300000000 ] - [ -0.0006693200000000, 0.0002415600000000, -0.0000229600000000 ] - [ 0.0009236000000000, -0.0005036600000000, 0.0001038900000000 ] - [ -0.0006250900000000, 0.0013710700000000, 0.0039756300000000 ] - [ 0.0010341900000000, 0.0004579300000000, -0.0000327600000000 ] - [ -0.0011435000000000, -0.0006617400000000, -0.0003632800000000 ] - [ 0.0008949600000000, 0.0004058300000000, 0.0000364500000000 ] - [ 0.0018112100000000, -0.0048528400000000, 0.0054954900000000 ] - [ 0.0005797100000000, -0.0001350000000000, 0.0000060600000000 ] - [ -0.0007223400000000, 0.0006833300000000, -0.0000058400000000 ] - [ 0.0011234800000000, -0.0007087400000000, -0.0000256700000000 ] - [ 0.0021613900000000, 0.0007264900000000, -0.0022557000000000 ] - [ 0.0011431200000000, 0.0007835400000000, 0.0002214400000000 ] - [ -0.0007951300000000, -0.0006702300000000, -0.0002798400000000 ] - [ 0.0004868900000000, 0.0001104300000000, -0.0000570700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013361000000000, 0.0019063900000000, 0.0010432300000000 ] - [ -0.0009456900000000, -0.0000917300000000, 0.0000468900000000 ] - [ -0.0000763300000000, 0.0008275400000000, 0.0012154900000000 ] - [ -0.0002621600000000, -0.0001545900000000, 0.0003073100000000 ] - [ -0.0008373600000000, 0.0010200500000000, -0.0007079100000000 ] - [ 0.0011878000000000, -0.0001469200000000, 0.0000073400000000 ] - [ 0.0012223000000000, -0.0003320100000000, 0.0001713300000000 ] - [ 0.0001072600000000, 0.0005617600000000, 0.0002709500000000 ] - [ 0.0006502700000000, -0.0001602800000000, -0.0004627600000000 ] - [ -0.0009981200000000, -0.0000725900000000, -0.0007449300000000 ] - [ 0.0006447200000000, 0.0007755300000000, 0.0002624400000000 ] - [ 0.0010551700000000, 0.0005782100000000, -0.0004360900000000 ] - [ -0.0058434700000000, 0.0029157800000000, -0.0008322700000000 ] - [ -0.0002957700000000, -0.0000371000000000, 0.0002265600000000 ] - [ -0.0006792600000000, 0.0007957200000000, -0.0003980800000000 ] - [ -0.0010782700000000, 0.0006120900000000, 0.0002934600000000 ] - [ 0.0399000000000000, -0.1650186500000000, -0.1509261500000000 ] - [ -0.0004306300000000, -0.0005752900000000, 0.0003610300000000 ] - [ -0.0003395800000000, 0.0003730700000000, 0.0009303900000000 ] - [ -0.0005978900000000, -0.0000113100000000, 0.0006994800000000 ] - [ 0.0062324600000000, -0.0055464300000000, -0.0081139000000000 ] - [ -0.0000651400000000, -0.0007950400000000, 0.0000539200000000 ] - [ 0.0005905900000000, 0.0003049400000000, -0.0008704100000000 ] - [ 0.0003111100000000, 0.0000334200000000, -0.0007435700000000 ] - [ 0.0011983200000000, 0.0014851200000000, -0.0045677300000000 ] - [ 0.0002662100000000, 0.0000077900000000, -0.0006710600000000 ] - [ 0.0003940000000000, 0.0010430400000000, -0.0000193900000000 ] - [ -0.0000588200000000, 0.0007997500000000, 0.0001573400000000 ] - [ 0.0000579900000000, -0.0020130100000000, 0.0019208300000000 ] - [ -0.0005708200000000, 0.0000067900000000, 0.0007028500000000 ] - [ -0.0000572600000000, 0.0009774000000000, -0.0001011200000000 ] - [ -0.0004146200000000, 0.0005455000000000, 0.0004224100000000 ] - [ -0.0004079900000000, -0.0016853400000000, 0.0003718000000000 ] - [ -0.0010675100000000, -0.0007017400000000, -0.0000026100000000 ] - [ 0.0000796600000000, 0.0007391400000000, 0.0005047700000000 ] - [ -0.0002857500000000, 0.0003490500000000, 0.0004489700000000 ] - [ 0.0056343800000000, -0.0032565400000000, -0.0002828900000000 ] - [ 0.0004133300000000, -0.0002930700000000, -0.0002160300000000 ] - [ -0.0000525600000000, 0.0007387800000000, -0.0004963900000000 ] - [ 0.0001474600000000, 0.0003430800000000, -0.0002641000000000 ] - [ 0.0109275800000000, 0.0221865800000000, 0.0325578500000000 ] - [ 0.0001045300000000, -0.0003379300000000, -0.0002583900000000 ] - [ 0.0013090200000000, 0.0011111600000000, 0.0001234300000000 ] - [ 0.0004309500000000, 0.0002968700000000, -0.0002341100000000 ] - [ -0.0154215600000000, 0.0118278700000000, 0.0173075300000000 ] - [ -0.0003765300000000, -0.0003153100000000, 0.0003609900000000 ] - [ -0.0006197800000000, 0.0006592900000000, 0.0001954400000000 ] - [ -0.0011115400000000, 0.0007092300000000, -0.0000675600000000 ] - [ -0.0010302000000000, 0.0006137700000000, 0.0013343300000000 ] - [ 0.0001438700000000, -0.0004667100000000, -0.0001804400000000 ] - [ -0.0001882800000000, -0.0004719400000000, 0.0001767900000000 ] - [ -0.0015601700000000, 0.0006145700000000, 0.0010705200000000 ] - [ 0.0013825900000000, 0.0005847500000000, -0.0017833900000000 ] - [ -0.0002591100000000, -0.0002321700000000, 0.0000611500000000 ] - [ -0.0001964500000000, 0.0005869200000000, -0.0011940900000000 ] - [ 0.0004496200000000, -0.0002342800000000, -0.0005580500000000 ] - [ -0.0057136500000000, -0.0004198400000000, 0.0045639600000000 ] - [ 0.0006010900000000, 0.0000889400000000, -0.0004474100000000 ] - [ 0.0007874100000000, 0.0010525700000000, 0.0001348400000000 ] - [ -0.0001223700000000, 0.0007071400000000, -0.0001744700000000 ] - [ -0.0003017000000000, 0.0001393500000000, 0.0008274900000000 ] - [ -0.0008832200000000, 0.0001414300000000, 0.0019218900000000 ] - [ -0.0005145400000000, 0.0008509500000000, 0.0000263700000000 ] - [ 0.0003155100000000, 0.0008535700000000, 0.0000214000000000 ] - [ -0.0039474200000000, 0.0082137900000000, 0.0003605400000000 ] - [ 0.0008231000000000, 0.0010174800000000, 0.0000279900000000 ] - [ 0.0000048900000000, -0.0022022100000000, -0.0000811400000000 ] - [ 0.0002461600000000, -0.0011918000000000, -0.0005451200000000 ] - [ -0.0359669300000000, 0.1331073800000000, 0.1149882800000000 ] - [ 0.0003986300000000, 0.0012103200000000, -0.0003636300000000 ] - [ -0.0008473100000000, -0.0022477600000000, -0.0000706200000000 ] - [ 0.0008603100000000, -0.0011433600000000, 0.0000860900000000 ] - [ 0.0008698000000000, -0.0043238400000000, -0.0062742800000000 ] - [ -0.0011254400000000, 0.0009754800000000, -0.0006577600000000 ] - [ -0.0034198900000000, -0.0019690600000000, -0.0000433700000000 ] - [ 0.0019624000000000, -0.0013730200000000, 0.0000588300000000 ] - [ -0.0009778300000000, -0.0015590000000000, 0.0022156000000000 ] - [ 0.0010744000000000, -0.0018286800000000, -0.0014836900000000 ] - [ 0.0043508600000000, -0.0028556300000000, 0.0008289400000000 ] - [ -0.0003304600000000, 0.0000879100000000, 0.0002683300000000 ] - [ -0.0007171500000000, 0.0116585700000000, -0.0015933000000000 ] - [ 0.0000137400000000, 0.0001751500000000, 0.0000139400000000 ] - [ 0.0005180600000000, -0.0007853100000000, 0.0003085300000000 ] - [ 0.0004485500000000, -0.0003620900000000, 0.0001122700000000 ] - [ -0.0008311200000000, -0.0062866100000000, -0.0057316300000000 ] - [ 0.0005644900000000, 0.0003387500000000, -0.0000054800000000 ] - [ -0.0005957300000000, -0.0008791400000000, -0.0001890300000000 ] - [ -0.0000226600000000, -0.0000853100000000, -0.0000481500000000 ] - [ 0.0028867300000000, -0.0039679800000000, 0.0038030400000000 ] - [ -0.0004336100000000, 0.0004931100000000, -0.0001189300000000 ] - [ -0.0005398800000000, -0.0006720500000000, -0.0000622400000000 ] - [ 0.0009288800000000, -0.0005593200000000, -0.0000052000000000 ] - [ -0.0003168500000000, -0.0000963500000000, -0.0010181600000000 ] - [ 0.0008552400000000, 0.0008355800000000, 0.0002723300000000 ] - [ -0.0004906600000000, -0.0006954000000000, -0.0003098200000000 ] - [ -0.0004605000000000, -0.0004247100000000, -0.0000906200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0023529900000000, -0.0021172000000000, -0.0006393000000000 ] - [ -0.0000432200000000, -0.0000775700000000, 0.0003774700000000 ] - [ -0.0009101900000000, -0.0009903500000000, -0.0007814500000000 ] - [ -0.0007389600000000, -0.0000200300000000, 0.0001229900000000 ] - [ 0.0018264600000000, -0.0011904000000000, 0.0002850800000000 ] - [ -0.0002061200000000, -0.0000190400000000, -0.0004360200000000 ] - [ -0.0002286700000000, 0.0001615900000000, -0.0005951100000000 ] - [ 0.0008897300000000, -0.0007214500000000, -0.0006974800000000 ] - [ 0.0003300200000000, 0.0003139800000000, 0.0000277000000000 ] - [ 0.0019813300000000, 0.0002429200000000, 0.0003157000000000 ] - [ 0.0003411300000000, -0.0006107000000000, -0.0006899400000000 ] - [ -0.0000648900000000, -0.0004110500000000, 0.0000124300000000 ] - [ 0.0047940500000000, -0.0027199500000000, 0.0012271200000000 ] - [ -0.0006942300000000, 0.0002012100000000, 0.0001982700000000 ] - [ -0.0003068000000000, -0.0006310800000000, 0.0008285400000000 ] - [ 0.0000936500000000, -0.0004477900000000, 0.0001339100000000 ] - [ -0.0429439100000000, 0.1679048400000000, 0.1587663600000000 ] - [ -0.0001851300000000, -0.0001013600000000, 0.0004858900000000 ] - [ -0.0002701200000000, -0.0010421100000000, -0.0000771200000000 ] - [ -0.0000137100000000, -0.0006650100000000, 0.0001487600000000 ] - [ -0.0057662100000000, 0.0049594000000000, 0.0075346800000000 ] - [ 0.0006755000000000, 0.0001246400000000, -0.0009075000000000 ] - [ 0.0000222300000000, -0.0009746400000000, 0.0000161600000000 ] - [ 0.0002922000000000, -0.0007045600000000, -0.0001078200000000 ] - [ -0.0005796300000000, -0.0008615900000000, 0.0037531400000000 ] - [ 0.0003441800000000, 0.0006712200000000, -0.0001720300000000 ] - [ 0.0002227100000000, -0.0003679900000000, -0.0008278500000000 ] - [ 0.0006726700000000, -0.0001222300000000, -0.0010018600000000 ] - [ -0.0006576200000000, 0.0026988600000000, -0.0010677700000000 ] - [ -0.0000410100000000, 0.0006593000000000, 0.0001559600000000 ] - [ -0.0005518000000000, -0.0003083100000000, 0.0009520400000000 ] - [ -0.0002010400000000, 0.0001282200000000, 0.0004257500000000 ] - [ -0.0005847900000000, 0.0015159200000000, 0.0000485600000000 ] - [ 0.0000769100000000, 0.0005334200000000, 0.0004304600000000 ] - [ -0.0010771600000000, -0.0009117500000000, -0.0000787400000000 ] - [ -0.0007032700000000, -0.0005189700000000, -0.0000246700000000 ] - [ -0.0046240900000000, 0.0030824700000000, -0.0001164700000000 ] - [ 0.0005774900000000, 0.0001243600000000, -0.0002114000000000 ] - [ 0.0010354900000000, -0.0009074500000000, 0.0000728500000000 ] - [ 0.0008405200000000, -0.0005104600000000, -0.0001644600000000 ] - [ -0.0102898700000000, -0.0223756200000000, -0.0336348800000000 ] - [ 0.0008751800000000, 0.0005029000000000, -0.0001669300000000 ] - [ -0.0003072100000000, -0.0009370300000000, -0.0005496500000000 ] - [ 0.0005647400000000, -0.0001286500000000, -0.0001952800000000 ] - [ 0.0149796300000000, -0.0120981500000000, -0.0172440600000000 ] - [ -0.0006111800000000, 0.0004837600000000, 0.0000644800000000 ] - [ -0.0003699200000000, -0.0004893600000000, 0.0002308500000000 ] - [ 0.0001182400000000, -0.0005400000000000, 0.0004939200000000 ] - [ 0.0004262700000000, -0.0012886300000000, -0.0004790500000000 ] - [ -0.0007535600000000, -0.0002033200000000, 0.0010380700000000 ] - [ -0.0004222000000000, -0.0002104200000000, 0.0006639500000000 ] - [ 0.0009441100000000, -0.0012896200000000, -0.0002270100000000 ] - [ -0.0007832300000000, -0.0012628800000000, 0.0009475400000000 ] - [ 0.0008704200000000, -0.0004428200000000, -0.0009097500000000 ] - [ 0.0008063500000000, -0.0012580500000000, 0.0003445700000000 ] - [ 0.0001553900000000, -0.0004439700000000, -0.0002881900000000 ] - [ 0.0061561100000000, 0.0010903500000000, -0.0053614200000000 ] - [ 0.0000012200000000, 0.0005839300000000, -0.0004011500000000 ] - [ -0.0001839600000000, -0.0003832800000000, -0.0009867900000000 ] - [ 0.0007360400000000, -0.0000284900000000, -0.0006691000000000 ] - [ -0.0003188900000000, 0.0005258300000000, 0.0000288700000000 ] - [ 0.0002747600000000, 0.0005273800000000, -0.0010551700000000 ] - [ -0.0000961400000000, -0.0001842100000000, 0.0008287600000000 ] - [ -0.0009322000000000, -0.0001819500000000, 0.0008312600000000 ] - [ 0.0039278400000000, -0.0083468000000000, -0.0003102300000000 ] - [ -0.0008140500000000, -0.0011052600000000, -0.0000337000000000 ] - [ -0.0000109800000000, 0.0021153100000000, 0.0000863400000000 ] - [ -0.0002420500000000, 0.0011011400000000, 0.0005410200000000 ] - [ 0.0378156300000000, -0.1358233400000000, -0.1212699500000000 ] - [ -0.0003936200000000, -0.0011184600000000, 0.0003635500000000 ] - [ 0.0008365800000000, 0.0023340200000000, 0.0000708600000000 ] - [ -0.0008513900000000, 0.0012319100000000, -0.0000851800000000 ] - [ -0.0008710100000000, 0.0041843200000000, 0.0062150600000000 ] - [ 0.0011335200000000, -0.0010553600000000, 0.0006467700000000 ] - [ 0.0034483200000000, 0.0018902400000000, 0.0000421900000000 ] - [ -0.0019618400000000, 0.0012805800000000, -0.0000595900000000 ] - [ 0.0009768000000000, 0.0016590600000000, -0.0022364800000000 ] - [ -0.0010770300000000, 0.0019197800000000, 0.0014862400000000 ] - [ -0.0043409900000000, 0.0029396600000000, -0.0008317800000000 ] - [ 0.0003538700000000, 0.0000194300000000, -0.0002635100000000 ] - [ 0.0014275500000000, -0.0116367300000000, 0.0015551900000000 ] - [ -0.0000049200000000, -0.0001797300000000, -0.0000159600000000 ] - [ -0.0005199100000000, 0.0007888300000000, -0.0003090000000000 ] - [ -0.0004483900000000, 0.0003616400000000, -0.0001110800000000 ] - [ 0.0008239200000000, 0.0063555100000000, 0.0057585300000000 ] - [ -0.0005648500000000, -0.0003393800000000, 0.0000068300000000 ] - [ 0.0005907800000000, 0.0008752300000000, 0.0001893700000000 ] - [ 0.0000284600000000, 0.0000874100000000, 0.0000481800000000 ] - [ -0.0028883900000000, 0.0039788900000000, -0.0038578600000000 ] - [ 0.0004344800000000, -0.0004954200000000, 0.0001225300000000 ] - [ 0.0005291800000000, 0.0006714600000000, 0.0000603000000000 ] - [ -0.0009263800000000, 0.0005550000000000, 0.0000075200000000 ] - [ 0.0003732600000000, 0.0001246400000000, 0.0010290400000000 ] - [ -0.0008512500000000, -0.0008331900000000, -0.0002722000000000 ] - [ 0.0004896400000000, 0.0006963000000000, 0.0003106600000000 ] - [ 0.0004664400000000, 0.0004263300000000, 0.0000897100000000 ]- atom: 17 displacement: [ -0.0015548697132890, 0.0000000000000000, 0.0098783794305896 ] forces: - [ 0.0008275200000000, 0.0005341800000000, 0.0009759400000000 ] - [ -0.0009888600000000, -0.0001342900000000, 0.0000565700000000 ] - [ 0.0009841000000000, 0.0016793700000000, 0.0022475500000000 ] - [ -0.0008516100000000, -0.0007567700000000, 0.0007351000000000 ] - [ -0.0009203300000000, 0.0011618500000000, -0.0009870700000000 ] - [ 0.0009817900000000, -0.0001445000000000, -0.0001074100000000 ] - [ 0.0013830400000000, -0.0006656900000000, 0.0005986800000000 ] - [ -0.0007642800000000, 0.0018502600000000, 0.0020604900000000 ] - [ -0.0008321700000000, -0.0013066600000000, -0.0011341900000000 ] - [ -0.0010468700000000, -0.0001927700000000, -0.0009498000000000 ] - [ 0.0005466700000000, 0.0007268600000000, 0.0002192400000000 ] - [ 0.0009156600000000, 0.0003830200000000, -0.0004453600000000 ] - [ -0.0013755500000000, 0.0027810800000000, -0.0039050600000000 ] - [ -0.0013633100000000, 0.0000986900000000, -0.0001296900000000 ] - [ -0.0004733100000000, 0.0005430500000000, -0.0002295900000000 ] - [ -0.0011381900000000, 0.0006121700000000, 0.0002020200000000 ] - [ 0.1055055100000000, -0.1542864100000000, -0.2815186800000000 ] - [ -0.0008570500000000, -0.0003791200000000, 0.0006903800000000 ] - [ 0.0000988600000000, 0.0001674800000000, 0.0006692400000000 ] - [ -0.0009201600000000, -0.0000187500000000, 0.0007609400000000 ] - [ -0.0155847300000000, 0.0082919400000000, 0.0344008900000000 ] - [ -0.0003948900000000, -0.0008635600000000, 0.0002761600000000 ] - [ 0.0008981300000000, 0.0001480600000000, -0.0008335000000000 ] - [ -0.0000290200000000, -0.0000176500000000, -0.0006339100000000 ] - [ 0.0022664600000000, -0.0039365500000000, 0.0017097600000000 ] - [ -0.0000365700000000, 0.0000978800000000, -0.0005245400000000 ] - [ 0.0008409200000000, 0.0007238800000000, -0.0005291800000000 ] - [ -0.0004839400000000, 0.0009649400000000, 0.0005660800000000 ] - [ 0.0006257500000000, -0.0010860300000000, 0.0039165400000000 ] - [ -0.0008570900000000, 0.0000211500000000, 0.0007694100000000 ] - [ 0.0003633700000000, 0.0008904800000000, -0.0003077100000000 ] - [ -0.0008964600000000, 0.0003213600000000, 0.0009041800000000 ] - [ 0.0019220000000000, -0.0006781100000000, 0.0039511200000000 ] - [ -0.0014933600000000, -0.0008924200000000, -0.0000814200000000 ] - [ 0.0002005200000000, 0.0005919200000000, 0.0003661900000000 ] - [ -0.0005823300000000, 0.0002344500000000, 0.0005186800000000 ] - [ 0.0043322600000000, -0.0046844100000000, 0.0037022500000000 ] - [ -0.0001069700000000, 0.0000486900000000, -0.0003651300000000 ] - [ 0.0004365400000000, 0.0003528200000000, -0.0004457700000000 ] - [ -0.0001065500000000, 0.0003978800000000, -0.0001762700000000 ] - [ 0.0079769000000000, 0.0198884200000000, 0.0134398700000000 ] - [ -0.0001648000000000, -0.0003685000000000, -0.0002287500000000 ] - [ 0.0018581100000000, 0.0012624000000000, 0.0003426900000000 ] - [ -0.0001573700000000, -0.0000690900000000, -0.0004222800000000 ] - [ -0.0083118900000000, 0.0187495100000000, 0.0065356400000000 ] - [ -0.0007305300000000, -0.0001538100000000, 0.0003624000000000 ] - [ 0.0001272700000000, 0.0000197700000000, 0.0003952200000000 ] - [ -0.0016693300000000, 0.0010068000000000, -0.0002456700000000 ] - [ -0.0009080600000000, 0.0004972200000000, 0.0011052100000000 ] - [ 0.0000108900000000, -0.0005920400000000, -0.0001198700000000 ] - [ -0.0005888600000000, -0.0010050500000000, -0.0002195000000000 ] - [ -0.0015924100000000, 0.0006682300000000, 0.0009910800000000 ] - [ 0.0010067000000000, 0.0003457300000000, -0.0012856700000000 ] - [ -0.0003113300000000, -0.0001786500000000, 0.0000373600000000 ] - [ -0.0005205000000000, 0.0011819500000000, -0.0015327700000000 ] - [ -0.0004882400000000, -0.0009018700000000, 0.0000127900000000 ] - [ -0.0077010700000000, 0.0061833100000000, 0.0069221900000000 ] - [ 0.0001757700000000, 0.0002649500000000, -0.0000033800000000 ] - [ 0.0006535500000000, 0.0008102500000000, -0.0001827400000000 ] - [ -0.0001757500000000, 0.0006478900000000, -0.0001384500000000 ] - [ -0.0017163300000000, -0.0012145700000000, 0.0022600600000000 ] - [ -0.0010541900000000, -0.0000581200000000, 0.0023844900000000 ] - [ -0.0005885700000000, 0.0008249700000000, 0.0000644000000000 ] - [ 0.0000932000000000, 0.0006974100000000, 0.0001673800000000 ] - [ -0.0066698400000000, 0.0056461100000000, -0.0082622800000000 ] - [ 0.0020445800000000, 0.0008487400000000, -0.0001130200000000 ] - [ -0.0008306200000000, -0.0015259700000000, 0.0005090600000000 ] - [ 0.0010773200000000, -0.0011200900000000, -0.0013652200000000 ] - [ -0.0592575600000000, 0.1110327700000000, 0.2091622100000000 ] - [ 0.0012492900000000, 0.0009977500000000, -0.0008021000000000 ] - [ -0.0025098900000000, -0.0015187000000000, 0.0001198400000000 ] - [ 0.0023072500000000, -0.0010216200000000, -0.0000115800000000 ] - [ -0.0006196800000000, -0.0064718500000000, -0.0127657600000000 ] - [ -0.0006945400000000, 0.0021233600000000, -0.0032815100000000 ] - [ -0.0022434700000000, -0.0014280800000000, 0.0000467100000000 ] - [ 0.0021633300000000, -0.0012408900000000, -0.0001352100000000 ] - [ -0.0010483500000000, -0.0008615200000000, 0.0017823900000000 ] - [ 0.0013368400000000, -0.0018134100000000, -0.0012518400000000 ] - [ 0.0076029800000000, -0.0043995700000000, 0.0010307800000000 ] - [ 0.0032709900000000, 0.0023125600000000, 0.0006931600000000 ] - [ -0.0319805000000000, 0.0008755100000000, 0.0203610600000000 ] - [ 0.0007364000000000, -0.0003187600000000, 0.0001863600000000 ] - [ 0.0001565900000000, -0.0004951100000000, 0.0002757500000000 ] - [ 0.0006276700000000, -0.0003553900000000, 0.0000948300000000 ] - [ -0.0019610300000000, -0.0027380000000000, -0.0060683600000000 ] - [ 0.0007362100000000, 0.0003057000000000, -0.0000420000000000 ] - [ -0.0014041400000000, -0.0009664400000000, -0.0006418700000000 ] - [ 0.0008007800000000, 0.0003353400000000, -0.0000832000000000 ] - [ 0.0005733900000000, -0.0029078600000000, 0.0046645600000000 ] - [ -0.0001051500000000, 0.0004271700000000, -0.0001201400000000 ] - [ -0.0009535800000000, -0.0000406100000000, 0.0000699700000000 ] - [ 0.0015249900000000, -0.0011177400000000, 0.0000951900000000 ] - [ 0.0072947800000000, 0.0031439800000000, -0.0016886700000000 ] - [ 0.0012703100000000, 0.0011115700000000, 0.0002713300000000 ] - [ -0.0005233900000000, -0.0005546800000000, -0.0002779700000000 ] - [ -0.0002206400000000, -0.0003511600000000, -0.0000872700000000 ]- atom: 17 displacement: [ 0.0015548697132890, 0.0000000000000000, -0.0098783794305896 ] forces: - [ -0.0018363500000000, -0.0007231100000000, -0.0005713400000000 ] - [ 0.0000086900000000, -0.0000289000000000, 0.0003737400000000 ] - [ -0.0019740300000000, -0.0018403800000000, -0.0018166000000000 ] - [ -0.0001400100000000, 0.0005975800000000, -0.0003127600000000 ] - [ 0.0019222000000000, -0.0013408700000000, 0.0005696900000000 ] - [ -0.0000020700000000, -0.0000172200000000, -0.0003251100000000 ] - [ -0.0003996900000000, 0.0005090100000000, -0.0010415900000000 ] - [ 0.0017458800000000, -0.0019923300000000, -0.0024925700000000 ] - [ 0.0018326000000000, 0.0014897800000000, 0.0007213000000000 ] - [ 0.0020563000000000, 0.0003578800000000, 0.0005230500000000 ] - [ 0.0004349800000000, -0.0005717800000000, -0.0006554300000000 ] - [ 0.0000707700000000, -0.0002205900000000, 0.0000175300000000 ] - [ 0.0004219500000000, -0.0025835200000000, 0.0042747100000000 ] - [ 0.0003861900000000, 0.0000612400000000, 0.0005622100000000 ] - [ -0.0005140900000000, -0.0003826700000000, 0.0006640600000000 ] - [ 0.0001592800000000, -0.0004553000000000, 0.0002287900000000 ] - [ -0.1092066300000000, 0.1646782600000000, 0.2960065100000000 ] - [ 0.0002431600000000, -0.0002922400000000, 0.0001536600000000 ] - [ -0.0007214500000000, -0.0008377400000000, 0.0001823200000000 ] - [ 0.0003113000000000, -0.0006531100000000, 0.0000849500000000 ] - [ 0.0167540200000000, -0.0090394100000000, -0.0368540700000000 ] - [ 0.0010192300000000, 0.0002018500000000, -0.0011371500000000 ] - [ -0.0002881900000000, -0.0008155700000000, -0.0000190100000000 ] - [ 0.0006439900000000, -0.0006485400000000, -0.0002209900000000 ] - [ -0.0016592200000000, 0.0045563600000000, -0.0025714600000000 ] - [ 0.0006561000000000, 0.0005763700000000, -0.0003225400000000 ] - [ -0.0002280200000000, -0.0000522100000000, -0.0003145400000000 ] - [ 0.0011073200000000, -0.0002944600000000, -0.0014198800000000 ] - [ -0.0012388200000000, 0.0017519100000000, -0.0030719700000000 ] - [ 0.0002454900000000, 0.0006427400000000, 0.0000879000000000 ] - [ -0.0009831600000000, -0.0002290300000000, 0.0011665000000000 ] - [ 0.0002842700000000, 0.0003501500000000, -0.0000617100000000 ] - [ -0.0028930500000000, 0.0004985000000000, -0.0034703600000000 ] - [ 0.0005135700000000, 0.0007358300000000, 0.0005168700000000 ] - [ -0.0012029000000000, -0.0007648000000000, 0.0000627200000000 ] - [ -0.0004003700000000, -0.0003984400000000, -0.0000924200000000 ] - [ -0.0034424000000000, 0.0044698900000000, -0.0040324700000000 ] - [ 0.0011014700000000, -0.0002151300000000, -0.0000645800000000 ] - [ 0.0005414400000000, -0.0005172000000000, 0.0000186900000000 ] - [ 0.0010991100000000, -0.0005638700000000, -0.0002578300000000 ] - [ -0.0071410100000000, -0.0200160000000000, -0.0138721400000000 ] - [ 0.0011488200000000, 0.0005325800000000, -0.0002015000000000 ] - [ -0.0008747300000000, -0.0011025600000000, -0.0007760900000000 ] - [ 0.0011598100000000, 0.0002381000000000, -0.0000090100000000 ] - [ 0.0074346600000000, -0.0189764300000000, -0.0059886100000000 ] - [ -0.0002495500000000, 0.0003182400000000, 0.0000648000000000 ] - [ -0.0011243100000000, 0.0001485900000000, 0.0000308800000000 ] - [ 0.0006900500000000, -0.0008477400000000, 0.0006776100000000 ] - [ 0.0003008000000000, -0.0011693200000000, -0.0002581900000000 ] - [ -0.0006263000000000, -0.0000715500000000, 0.0009787300000000 ] - [ -0.0000226800000000, 0.0003398300000000, 0.0010704400000000 ] - [ 0.0009911600000000, -0.0013498500000000, -0.0001591200000000 ] - [ -0.0004080100000000, -0.0010200000000000, 0.0004474900000000 ] - [ 0.0009311900000000, -0.0004911100000000, -0.0008925100000000 ] - [ 0.0011340700000000, -0.0018508400000000, 0.0006835100000000 ] - [ 0.0011080800000000, 0.0002347800000000, -0.0008637100000000 ] - [ 0.0080556300000000, -0.0054629400000000, -0.0077069500000000 ] - [ 0.0004326300000000, 0.0004010100000000, -0.0008595200000000 ] - [ -0.0000413600000000, -0.0001461300000000, -0.0006711900000000 ] - [ 0.0007997400000000, 0.0000225700000000, -0.0007108200000000 ] - [ 0.0011337700000000, 0.0019082000000000, -0.0014454400000000 ] - [ 0.0004437300000000, 0.0007253700000000, -0.0015292800000000 ] - [ -0.0000249900000000, -0.0001682700000000, 0.0007971700000000 ] - [ -0.0007146800000000, -0.0000310700000000, 0.0006853200000000 ] - [ 0.0066706800000000, -0.0056883300000000, 0.0082744500000000 ] - [ -0.0020569900000000, -0.0009398100000000, 0.0001097100000000 ] - [ 0.0008384800000000, 0.0014476600000000, -0.0005149800000000 ] - [ -0.0010880000000000, 0.0010338900000000, 0.0013741300000000 ] - [ 0.0629781400000000, -0.1212971600000000, -0.2218377100000000 ] - [ -0.0012603600000000, -0.0009100900000000, 0.0008105100000000 ] - [ 0.0025311600000000, 0.0016200300000000, -0.0001214200000000 ] - [ -0.0023246200000000, 0.0011173600000000, 0.0000135100000000 ] - [ 0.0006196200000000, 0.0063203200000000, 0.0126872400000000 ] - [ 0.0007082200000000, -0.0022346700000000, 0.0033342100000000 ] - [ 0.0022650000000000, 0.0013519000000000, -0.0000488200000000 ] - [ -0.0021876000000000, 0.0011636300000000, 0.0001321200000000 ] - [ 0.0010514300000000, 0.0009605100000000, -0.0018029700000000 ] - [ -0.0013446900000000, 0.0019173400000000, 0.0012629700000000 ] - [ -0.0075947600000000, 0.0045098100000000, -0.0010431200000000 ] - [ -0.0032970100000000, -0.0022336300000000, -0.0006973300000000 ] - [ 0.0312768100000000, -0.0007392900000000, -0.0198823000000000 ] - [ -0.0007371700000000, 0.0003199900000000, -0.0001912200000000 ] - [ -0.0001588300000000, 0.0005015000000000, -0.0002773400000000 ] - [ -0.0006336000000000, 0.0003580300000000, -0.0000941800000000 ] - [ 0.0019712500000000, 0.0027436600000000, 0.0061087500000000 ] - [ -0.0007435700000000, -0.0003084000000000, 0.0000419600000000 ] - [ 0.0014060900000000, 0.0009633900000000, 0.0006455200000000 ] - [ -0.0008054300000000, -0.0003379700000000, 0.0000821500000000 ] - [ -0.0005725700000000, 0.0029011000000000, -0.0046976500000000 ] - [ 0.0001040000000000, -0.0004289100000000, 0.0001228000000000 ] - [ 0.0009614000000000, 0.0000412500000000, -0.0000683400000000 ] - [ -0.0015304800000000, 0.0011134700000000, -0.0000853400000000 ] - [ -0.0074877200000000, -0.0032281500000000, 0.0016964700000000 ] - [ -0.0012760700000000, -0.0011173900000000, -0.0002795500000000 ] - [ 0.0005289600000000, 0.0005608600000000, 0.0002788200000000 ] - [ 0.0002228200000000, 0.0003536600000000, 0.0000862600000000 ]- atom: 65 displacement: [ 0.0099908814570049, 0.0000000000000000, -0.0004269516507469 ] forces: - [ -0.0032445600000000, -0.0024298900000000, 0.0002504000000000 ] - [ -0.0020016500000000, 0.0000390800000000, -0.0003684400000000 ] - [ 0.0005732800000000, 0.0035216800000000, 0.0030590900000000 ] - [ -0.0034765300000000, -0.0027862100000000, 0.0008827600000000 ] - [ -0.0022686400000000, 0.0022606700000000, -0.0001559000000000 ] - [ -0.0010098700000000, -0.0002011500000000, -0.0007948900000000 ] - [ 0.0015574700000000, -0.0036922200000000, 0.0026273400000000 ] - [ -0.0024762900000000, 0.0026245500000000, 0.0004644000000000 ] - [ -0.0108246300000000, -0.0093086800000000, -0.0058254500000000 ] - [ -0.0029221400000000, -0.0003278200000000, -0.0012056000000000 ] - [ 0.0013430000000000, 0.0010121000000000, 0.0003457900000000 ] - [ -0.0005024300000000, -0.0011377600000000, -0.0008716500000000 ] - [ -0.0118739900000000, 0.0096384800000000, -0.0056015000000000 ] - [ -0.0038850400000000, 0.0004883100000000, -0.0007724100000000 ] - [ 0.0003557600000000, -0.0008414600000000, 0.0007736700000000 ] - [ -0.0014892300000000, 0.0013045700000000, -0.0004569500000000 ] - [ 0.0073775000000000, -0.0043093700000000, -0.0047485800000000 ] - [ -0.0026317700000000, 0.0004762900000000, 0.0021337400000000 ] - [ 0.0018124300000000, -0.0003202800000000, -0.0001031000000000 ] - [ -0.0022154600000000, -0.0000678000000000, 0.0012797900000000 ] - [ 0.0078822000000000, 0.0035852800000000, -0.0056210800000000 ] - [ -0.0020213400000000, -0.0011518300000000, 0.0012842000000000 ] - [ 0.0024237500000000, -0.0003430900000000, -0.0009622000000000 ] - [ -0.0016063700000000, -0.0005977500000000, 0.0004232200000000 ] - [ 0.0805561400000000, -0.0414831900000000, -0.0587101700000000 ] - [ -0.0016964200000000, 0.0007489800000000, 0.0005641500000000 ] - [ 0.0028238300000000, -0.0004957000000000, -0.0025752900000000 ] - [ -0.0020028100000000, 0.0011925400000000, 0.0015602600000000 ] - [ 0.0811988300000000, 0.0422995000000000, -0.0580219700000000 ] - [ -0.0023103000000000, -0.0000803600000000, 0.0014189800000000 ] - [ 0.0022171000000000, 0.0011743800000000, -0.0017339300000000 ] - [ -0.0026094400000000, -0.0005088900000000, 0.0023960500000000 ] - [ 0.2322443100000000, 0.1114980800000000, 0.0287662300000000 ] - [ -0.0033927800000000, -0.0015329900000000, -0.0003190000000000 ] - [ 0.0013561300000000, 0.0007196700000000, -0.0000109900000000 ] - [ -0.0022234600000000, -0.0008140400000000, 0.0003540900000000 ] - [ 0.2208057800000000, -0.1015618800000000, 0.0245984000000000 ] - [ -0.0024009700000000, 0.0013606300000000, -0.0007449200000000 ] - [ 0.0023407200000000, -0.0008832100000000, -0.0004384600000000 ] - [ -0.0012413900000000, 0.0006548500000000, -0.0000752400000000 ] - [ 0.0049527000000000, 0.0012815900000000, -0.0016546400000000 ] - [ -0.0016750500000000, -0.0007197700000000, -0.0002104900000000 ] - [ 0.0039455500000000, 0.0021951700000000, 0.0009716600000000 ] - [ -0.0022046200000000, -0.0014679200000000, -0.0009865100000000 ] - [ 0.0039778400000000, -0.0011181500000000, -0.0012204200000000 ] - [ -0.0026558500000000, 0.0008808600000000, 0.0002192400000000 ] - [ 0.0029429500000000, -0.0020129900000000, 0.0013930300000000 ] - [ -0.0032058500000000, 0.0016465700000000, -0.0005606700000000 ] - [ 0.0017808600000000, 0.0007877900000000, 0.0006416000000000 ] - [ -0.0011919900000000, -0.0014293300000000, -0.0002665700000000 ] - [ -0.0024546800000000, -0.0037488800000000, -0.0021834800000000 ] - [ -0.0032958500000000, 0.0016215300000000, 0.0021608900000000 ] - [ 0.0023192100000000, -0.0014873900000000, -0.0001465000000000 ] - [ -0.0005841500000000, 0.0007691700000000, -0.0011418100000000 ] - [ -0.0018636100000000, 0.0031115300000000, -0.0030645400000000 ] - [ -0.0026704400000000, -0.0022911000000000, 0.0013101200000000 ] - [ -0.0040581200000000, 0.0046587000000000, 0.0065730200000000 ] - [ -0.0023922900000000, -0.0000260600000000, 0.0024355300000000 ] - [ 0.0001059400000000, -0.0007321600000000, -0.0015909100000000 ] - [ -0.0015133000000000, 0.0014830100000000, 0.0007082100000000 ] - [ -0.0045729000000000, -0.0039550000000000, 0.0073493800000000 ] - [ -0.0029879200000000, 0.0006761600000000, 0.0033038300000000 ] - [ -0.0005000000000000, 0.0014081800000000, -0.0007473700000000 ] - [ -0.0021126700000000, -0.0007967400000000, 0.0015458300000000 ] - [ -0.6598642000000000, -0.0104188800000000, 0.0495912500000000 ] - [ 0.0074515600000000, -0.0000404600000000, -0.0015088700000000 ] - [ -0.0050989900000000, -0.0000525500000000, 0.0037334900000000 ] - [ 0.0047853900000000, -0.0000577800000000, -0.0035315800000000 ] - [ -0.0125224200000000, 0.0000724200000000, 0.0103596100000000 ] - [ 0.0057404400000000, 0.0000530500000000, -0.0028283900000000 ] - [ -0.0084648400000000, 0.0000342200000000, 0.0005000200000000 ] - [ 0.0069240400000000, 0.0000339000000000, -0.0012780100000000 ] - [ 0.0049663600000000, -0.0099018400000000, -0.0094732800000000 ] - [ 0.0049998900000000, 0.0098134600000000, -0.0093943600000000 ] - [ 0.0054173500000000, 0.0042150400000000, 0.0010372800000000 ] - [ 0.0054455400000000, -0.0043411200000000, 0.0010527200000000 ] - [ -0.0002888500000000, 0.0026706900000000, 0.0013856400000000 ] - [ -0.0002811400000000, -0.0025801000000000, 0.0014363100000000 ] - [ 0.0152360200000000, -0.0077750700000000, -0.0006312000000000 ] - [ 0.0151104100000000, 0.0078098900000000, -0.0006366800000000 ] - [ 0.0151799900000000, -0.0270920200000000, 0.0292113000000000 ] - [ 0.0037719400000000, -0.0019826100000000, 0.0000986100000000 ] - [ -0.0018937500000000, 0.0005759700000000, 0.0002204500000000 ] - [ 0.0017414100000000, -0.0004990800000000, -0.0001057400000000 ] - [ 0.0067247800000000, 0.0112559200000000, -0.0175709200000000 ] - [ 0.0024375900000000, 0.0004112800000000, 0.0001162400000000 ] - [ -0.0035873300000000, -0.0028283000000000, -0.0009375900000000 ] - [ 0.0033553600000000, 0.0018760400000000, 0.0002692500000000 ] - [ 0.0068397800000000, -0.0112972500000000, -0.0176584900000000 ] - [ 0.0024300300000000, -0.0004098700000000, 0.0001154800000000 ] - [ -0.0035721600000000, 0.0028195900000000, -0.0009501500000000 ] - [ 0.0033646600000000, -0.0018788700000000, 0.0002681900000000 ] - [ 0.0154192200000000, 0.0271467300000000, 0.0289835600000000 ] - [ 0.0037736700000000, 0.0019914900000000, 0.0001091300000000 ] - [ -0.0019038800000000, -0.0005778700000000, 0.0002193500000000 ] - [ 0.0017356500000000, 0.0004951200000000, -0.0001059200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0046527700000000, -0.0028193100000000, -0.0016469900000000 ] - [ 0.0024856000000000, 0.0004219900000000, 0.0012111000000000 ] - [ -0.0007587600000000, -0.0024124700000000, -0.0014976700000000 ] - [ -0.0025664900000000, -0.0018111100000000, 0.0006261800000000 ] - [ 0.0046527700000000, -0.0028193100000000, 0.0016469900000000 ] - [ -0.0024856000000000, 0.0004219900000000, -0.0012111000000000 ] - [ 0.0007587600000000, -0.0024124700000000, 0.0014976700000000 ] - [ 0.0025664900000000, -0.0018111100000000, -0.0006261800000000 ] - [ -0.0053184200000000, -0.0053299000000000, -0.0013049900000000 ] - [ 0.0022615200000000, 0.0001691300000000, 0.0003455100000000 ] - [ 0.0007971700000000, -0.0009392500000000, -0.0012085100000000 ] - [ -0.0012928800000000, -0.0013578300000000, 0.0010427700000000 ] - [ 0.0053184200000000, -0.0053299000000000, 0.0013049900000000 ] - [ -0.0022615200000000, 0.0001691300000000, -0.0003455100000000 ] - [ -0.0007971700000000, -0.0009392500000000, 0.0012085100000000 ] - [ 0.0012928800000000, -0.0013578300000000, -0.0010427700000000 ] - [ -0.0006675200000000, 0.0079577900000000, 0.0061180100000000 ] - [ -0.0006632800000000, 0.0007220400000000, 0.0012713600000000 ] - [ -0.0000186900000000, -0.0024959900000000, -0.0010358900000000 ] - [ 0.0002015800000000, -0.0014881000000000, -0.0005911900000000 ] - [ 0.0006675200000000, 0.0079577900000000, -0.0061180100000000 ] - [ 0.0006632800000000, 0.0007220400000000, -0.0012713600000000 ] - [ 0.0000186900000000, -0.0024959900000000, 0.0010358900000000 ] - [ -0.0002015800000000, -0.0014881000000000, 0.0005911900000000 ] - [ -0.0193716100000000, 0.1332737100000000, 0.1107058000000000 ] - [ -0.0001137200000000, 0.0015058700000000, 0.0004800100000000 ] - [ 0.0007829000000000, -0.0019515700000000, -0.0019313300000000 ] - [ 0.0008142300000000, -0.0008459100000000, -0.0014215900000000 ] - [ 0.0193716100000000, 0.1332737100000000, -0.1107058000000000 ] - [ 0.0001137200000000, 0.0015058700000000, -0.0004800100000000 ] - [ -0.0007829000000000, -0.0019515700000000, 0.0019313300000000 ] - [ -0.0008142300000000, -0.0008459100000000, 0.0014215900000000 ] - [ 0.1145065400000000, 0.1351671600000000, 0.0298481400000000 ] - [ 0.0003296100000000, 0.0012592100000000, 0.0005282600000000 ] - [ -0.0020933100000000, -0.0026962400000000, -0.0004338200000000 ] - [ -0.0014379500000000, -0.0015263200000000, -0.0002192400000000 ] - [ -0.1145065400000000, 0.1351671600000000, -0.0298481400000000 ] - [ -0.0003296100000000, 0.0012592100000000, -0.0005282600000000 ] - [ 0.0020933100000000, -0.0026962400000000, 0.0004338200000000 ] - [ 0.0014379500000000, -0.0015263200000000, 0.0002192400000000 ] - [ 0.0054725800000000, 0.0087333600000000, 0.0002546400000000 ] - [ 0.0012889000000000, 0.0014398800000000, 0.0001534000000000 ] - [ -0.0012654600000000, -0.0025288200000000, -0.0011199700000000 ] - [ -0.0004473900000000, -0.0013885300000000, -0.0007062800000000 ] - [ -0.0054725800000000, 0.0087333600000000, -0.0002546400000000 ] - [ -0.0012889000000000, 0.0014398800000000, -0.0001534000000000 ] - [ 0.0012654600000000, -0.0025288200000000, 0.0011199700000000 ] - [ 0.0004473900000000, -0.0013885300000000, 0.0007062800000000 ] - [ 0.0035937400000000, -0.0046361300000000, -0.0055279500000000 ] - [ -0.0019487200000000, 0.0006736400000000, 0.0023801500000000 ] - [ -0.0013899000000000, -0.0022655100000000, -0.0011530800000000 ] - [ 0.0013106600000000, -0.0016707800000000, -0.0005497900000000 ] - [ -0.0035937400000000, -0.0046361300000000, 0.0055279500000000 ] - [ 0.0019487200000000, 0.0006736400000000, -0.0023801500000000 ] - [ 0.0013899000000000, -0.0022655100000000, 0.0011530800000000 ] - [ -0.0013106600000000, -0.0016707800000000, 0.0005497900000000 ] - [ 0.0033894700000000, -0.0025474700000000, -0.0044227300000000 ] - [ -0.0015695200000000, 0.0003750600000000, 0.0015824900000000 ] - [ -0.0008161200000000, -0.0012784700000000, -0.0015271300000000 ] - [ 0.0028424600000000, -0.0015312600000000, -0.0019058600000000 ] - [ -0.0033894700000000, -0.0025474700000000, 0.0044227300000000 ] - [ 0.0015695200000000, 0.0003750600000000, -0.0015824900000000 ] - [ 0.0008161200000000, -0.0012784700000000, 0.0015271300000000 ] - [ -0.0028424600000000, -0.0015312600000000, 0.0019058600000000 ] - [ 0.0000000000000000, -0.5955390000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038824900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0075330300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039612700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0302198500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0033501800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0069823400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0040026000000000, 0.0000000000000000 ] - [ -0.0040490900000000, 0.0058636200000000, 0.0060592000000000 ] - [ 0.0040490900000000, 0.0058636200000000, -0.0060592000000000 ] - [ 0.0099281500000000, 0.0058872600000000, 0.0011594200000000 ] - [ -0.0099281500000000, 0.0058872600000000, -0.0011594200000000 ] - [ 0.0023218500000000, 0.0024483100000000, -0.0067453500000000 ] - [ -0.0023218500000000, 0.0024483100000000, 0.0067453500000000 ] - [ -0.0077826000000000, 0.0046047700000000, 0.0001156200000000 ] - [ 0.0077826000000000, 0.0046047700000000, -0.0001156200000000 ] - [ -0.0186803500000000, 0.0250764000000000, -0.0179526400000000 ] - [ 0.0016751600000000, -0.0013697300000000, 0.0001419900000000 ] - [ -0.0005482500000000, 0.0025865300000000, -0.0002710600000000 ] - [ -0.0017352000000000, 0.0011448500000000, -0.0000094500000000 ] - [ 0.0237141700000000, 0.0087654600000000, -0.0137220300000000 ] - [ -0.0013842800000000, -0.0018146400000000, -0.0004492500000000 ] - [ 0.0015096800000000, 0.0024948800000000, 0.0011465600000000 ] - [ 0.0015487800000000, 0.0013905600000000, 0.0004336200000000 ] - [ -0.0237141700000000, 0.0087654600000000, 0.0137220300000000 ] - [ 0.0013842800000000, -0.0018146400000000, 0.0004492500000000 ] - [ -0.0015096800000000, 0.0024948800000000, -0.0011465600000000 ] - [ -0.0015487800000000, 0.0013905600000000, -0.0004336200000000 ] - [ 0.0186803500000000, 0.0250764000000000, 0.0179526400000000 ] - [ -0.0016751600000000, -0.0013697300000000, -0.0001419900000000 ] - [ 0.0005482500000000, 0.0025865300000000, 0.0002710600000000 ] - [ 0.0017352000000000, 0.0011448500000000, 0.0000094500000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036512500000000, 0.0025879500000000, 0.0020028500000000 ] - [ -0.0034909300000000, -0.0006014200000000, -0.0007896500000000 ] - [ -0.0002161200000000, 0.0022382300000000, 0.0019242300000000 ] - [ 0.0015522200000000, 0.0016375600000000, -0.0002075900000000 ] - [ -0.0036512500000000, 0.0025879500000000, -0.0020028500000000 ] - [ 0.0034909300000000, -0.0006014200000000, 0.0007896500000000 ] - [ 0.0002161200000000, 0.0022382300000000, -0.0019242300000000 ] - [ -0.0015522200000000, 0.0016375600000000, 0.0002075900000000 ] - [ 0.0063391700000000, 0.0056160800000000, 0.0009383000000000 ] - [ -0.0012640400000000, 0.0000097100000000, -0.0007663700000000 ] - [ 0.0001652800000000, 0.0010878500000000, 0.0007635800000000 ] - [ 0.0022751000000000, 0.0015001100000000, -0.0014463800000000 ] - [ -0.0063391700000000, 0.0056160800000000, -0.0009383000000000 ] - [ 0.0012640400000000, 0.0000097100000000, 0.0007663700000000 ] - [ -0.0001652800000000, 0.0010878500000000, -0.0007635800000000 ] - [ -0.0022751000000000, 0.0015001100000000, 0.0014463800000000 ] - [ 0.0001164600000000, -0.0086040900000000, -0.0052390600000000 ] - [ 0.0000547600000000, -0.0014006300000000, -0.0004273000000000 ] - [ -0.0005827600000000, 0.0018221900000000, 0.0018834900000000 ] - [ -0.0008008000000000, 0.0008041800000000, 0.0014298100000000 ] - [ -0.0001164600000000, -0.0086040900000000, 0.0052390600000000 ] - [ -0.0000547600000000, -0.0014006300000000, 0.0004273000000000 ] - [ 0.0005827600000000, 0.0018221900000000, -0.0018834900000000 ] - [ 0.0008008000000000, 0.0008041800000000, -0.0014298100000000 ] - [ 0.0216842500000000, -0.1356553700000000, -0.1178778200000000 ] - [ 0.0007194200000000, -0.0008220600000000, -0.0013186100000000 ] - [ -0.0001803800000000, 0.0026322600000000, 0.0010977400000000 ] - [ -0.0002056000000000, 0.0015309400000000, 0.0005863900000000 ] - [ -0.0216842500000000, -0.1356553700000000, 0.1178778200000000 ] - [ -0.0007194200000000, -0.0008220600000000, 0.0013186100000000 ] - [ 0.0001803800000000, 0.0026322600000000, -0.0010977400000000 ] - [ 0.0002056000000000, 0.0015309400000000, -0.0005863900000000 ] - [ -0.1091705700000000, -0.1324663200000000, -0.0282134400000000 ] - [ -0.0013266300000000, -0.0014339600000000, -0.0001055700000000 ] - [ 0.0010942400000000, 0.0025163700000000, 0.0008461600000000 ] - [ 0.0004414800000000, 0.0013480000000000, 0.0006396200000000 ] - [ 0.1091705700000000, -0.1324663200000000, 0.0282134400000000 ] - [ 0.0013266300000000, -0.0014339600000000, 0.0001055700000000 ] - [ -0.0010942400000000, 0.0025163700000000, -0.0008461600000000 ] - [ -0.0004414800000000, 0.0013480000000000, -0.0006396200000000 ] - [ -0.0044541600000000, -0.0085013500000000, -0.0006431000000000 ] - [ -0.0002951300000000, -0.0012615700000000, -0.0005740700000000 ] - [ 0.0022741400000000, 0.0027161700000000, 0.0007031100000000 ] - [ 0.0014497500000000, 0.0015648100000000, 0.0002829400000000 ] - [ 0.0044541600000000, -0.0085013500000000, 0.0006431000000000 ] - [ 0.0002951300000000, -0.0012615700000000, 0.0005740700000000 ] - [ -0.0022741400000000, 0.0027161700000000, -0.0007031100000000 ] - [ -0.0014497500000000, 0.0015648100000000, -0.0002829400000000 ] - [ -0.0040123500000000, 0.0038742200000000, 0.0062294500000000 ] - [ 0.0013467900000000, -0.0013564400000000, -0.0015120900000000 ] - [ 0.0007918300000000, 0.0015930800000000, 0.0020062700000000 ] - [ -0.0019115300000000, 0.0009846100000000, 0.0013808500000000 ] - [ 0.0040123500000000, 0.0038742200000000, -0.0062294500000000 ] - [ -0.0013467900000000, -0.0013564400000000, 0.0015120900000000 ] - [ -0.0007918300000000, 0.0015930800000000, -0.0020062700000000 ] - [ 0.0019115300000000, 0.0009846100000000, -0.0013808500000000 ] - [ -0.0028412500000000, 0.0032521200000000, 0.0036237700000000 ] - [ 0.0021583700000000, 0.0003058100000000, -0.0024299900000000 ] - [ 0.0014106600000000, 0.0019381000000000, 0.0006705200000000 ] - [ -0.0022429400000000, 0.0022179900000000, 0.0010742000000000 ] - [ 0.0028412500000000, 0.0032521200000000, -0.0036237700000000 ] - [ -0.0021583700000000, 0.0003058100000000, 0.0024299900000000 ] - [ -0.0014106600000000, 0.0019381000000000, -0.0006705200000000 ] - [ 0.0022429400000000, 0.0022179900000000, -0.0010742000000000 ] - [ 0.0000000000000000, 0.5959403100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0037873500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0076262100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0040536900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0301610200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034352300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0069021300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0039070200000000, 0.0000000000000000 ] - [ 0.0039938800000000, -0.0059887500000000, -0.0060966300000000 ] - [ -0.0039938800000000, -0.0059887500000000, 0.0060966300000000 ] - [ -0.0099045300000000, -0.0059643000000000, -0.0011674800000000 ] - [ 0.0099045300000000, -0.0059643000000000, 0.0011674800000000 ] - [ -0.0023631300000000, -0.0022566800000000, 0.0066129800000000 ] - [ 0.0023631300000000, -0.0022566800000000, -0.0066129800000000 ] - [ 0.0078064000000000, -0.0045154900000000, -0.0001161500000000 ] - [ -0.0078064000000000, -0.0045154900000000, 0.0001161500000000 ] - [ 0.0185841100000000, -0.0252977800000000, 0.0178689100000000 ] - [ -0.0016681600000000, 0.0013657800000000, -0.0001445500000000 ] - [ 0.0005345800000000, -0.0025822900000000, 0.0002598400000000 ] - [ 0.0017313000000000, -0.0011382200000000, 0.0000043100000000 ] - [ -0.0235143400000000, -0.0086427900000000, 0.0138109500000000 ] - [ 0.0013806300000000, 0.0018135300000000, 0.0004472000000000 ] - [ -0.0015196500000000, -0.0024963600000000, -0.0011396700000000 ] - [ -0.0015429300000000, -0.0013892000000000, -0.0004355400000000 ] - [ 0.0235143400000000, -0.0086427900000000, -0.0138109500000000 ] - [ -0.0013806300000000, 0.0018135300000000, -0.0004472000000000 ] - [ 0.0015196500000000, -0.0024963600000000, 0.0011396700000000 ] - [ 0.0015429300000000, -0.0013892000000000, 0.0004355400000000 ] - [ -0.0185841100000000, -0.0252977800000000, -0.0178689100000000 ] - [ 0.0016681600000000, 0.0013657800000000, 0.0001445500000000 ] - [ -0.0005345800000000, -0.0025822900000000, -0.0002598400000000 ] - [ -0.0017313000000000, -0.0011382200000000, -0.0000043100000000 ]- atom: 65 displacement: [ -0.0015548697132890, 0.0000000000000000, 0.0098783794305896 ] forces: - [ 0.0047123600000000, 0.0038717300000000, 0.0028268600000000 ] - [ 0.0023374900000000, 0.0001411500000000, 0.0013554300000000 ] - [ -0.0006635000000000, -0.0002968400000000, 0.0000831000000000 ] - [ -0.0003337200000000, 0.0000843700000000, 0.0004280000000000 ] - [ 0.0057161800000000, -0.0040808800000000, 0.0024557100000000 ] - [ 0.0033259100000000, -0.0003087500000000, 0.0009277600000000 ] - [ 0.0003243500000000, 0.0001359800000000, -0.0003532600000000 ] - [ 0.0006634000000000, -0.0002514100000000, 0.0000032700000000 ] - [ 0.0017276100000000, 0.0029129100000000, 0.0016511300000000 ] - [ 0.0009771200000000, 0.0001413900000000, -0.0000611600000000 ] - [ -0.0019617100000000, -0.0020702500000000, -0.0031086000000000 ] - [ 0.0018663100000000, 0.0021796100000000, -0.0024615000000000 ] - [ 0.0006831800000000, -0.0026941300000000, 0.0020088900000000 ] - [ -0.0000051200000000, 0.0000261600000000, 0.0003665500000000 ] - [ -0.0029284200000000, 0.0022266300000000, -0.0026672700000000 ] - [ 0.0008900600000000, -0.0020416500000000, -0.0020397400000000 ] - [ -0.0043996400000000, 0.0005936700000000, -0.0074026000000000 ] - [ 0.0005547600000000, -0.0004366100000000, 0.0001212600000000 ] - [ -0.0014873300000000, -0.0004175500000000, 0.0008819600000000 ] - [ 0.0010213000000000, -0.0009114000000000, -0.0009089800000000 ] - [ -0.0038740800000000, -0.0012947300000000, -0.0083351500000000 ] - [ 0.0011699300000000, -0.0002375100000000, -0.0007252900000000 ] - [ -0.0008782000000000, -0.0002458300000000, 0.0000292000000000 ] - [ 0.0016288100000000, 0.0002420100000000, -0.0017587600000000 ] - [ -0.0433700400000000, 0.1174412000000000, 0.2109938300000000 ] - [ 0.0014697400000000, -0.0000830000000000, -0.0012424100000000 ] - [ -0.0006858800000000, 0.0004028500000000, -0.0000564500000000 ] - [ 0.0012549600000000, 0.0002913200000000, -0.0006491700000000 ] - [ -0.0475263500000000, -0.1276025300000000, 0.2249689900000000 ] - [ 0.0008560100000000, 0.0007516600000000, -0.0003910800000000 ] - [ -0.0012990300000000, 0.0002756100000000, 0.0007844200000000 ] - [ 0.0006408100000000, 0.0003876300000000, 0.0001906000000000 ] - [ 0.0005333500000000, 0.0198026600000000, 0.0674222900000000 ] - [ 0.0004397200000000, 0.0001706900000000, 0.0001430300000000 ] - [ -0.0022745400000000, -0.0011851100000000, -0.0003755500000000 ] - [ 0.0011768700000000, 0.0008725000000000, 0.0007707400000000 ] - [ 0.0028772100000000, -0.0212850600000000, 0.0676355400000000 ] - [ 0.0014319400000000, -0.0003409000000000, -0.0002849800000000 ] - [ -0.0012891100000000, 0.0010185400000000, -0.0007985600000000 ] - [ 0.0021620100000000, -0.0010362400000000, 0.0003421500000000 ] - [ -0.0084248300000000, -0.0051610300000000, -0.0059379900000000 ] - [ 0.0019104500000000, 0.0009120500000000, 0.0001614800000000 ] - [ -0.0003194200000000, -0.0003597300000000, -0.0004483300000000 ] - [ 0.0012582700000000, 0.0003217900000000, -0.0004739100000000 ] - [ -0.0094620600000000, 0.0053995700000000, -0.0056104000000000 ] - [ 0.0009292100000000, -0.0007478000000000, 0.0005880400000000 ] - [ -0.0013201200000000, 0.0005383000000000, -0.0000250400000000 ] - [ 0.0002603400000000, -0.0001481000000000, -0.0000469500000000 ] - [ 0.0058195800000000, -0.0066607100000000, -0.0113294500000000 ] - [ 0.0000833300000000, -0.0008024600000000, -0.0026977900000000 ] - [ 0.0000819600000000, 0.0001618500000000, 0.0008886200000000 ] - [ 0.0001749400000000, -0.0005840900000000, 0.0000198000000000 ] - [ 0.0062208300000000, 0.0059491800000000, -0.0120379600000000 ] - [ 0.0006846700000000, 0.0001344000000000, -0.0035741300000000 ] - [ 0.0006878100000000, -0.0008219700000000, 0.0000363900000000 ] - [ 0.0007905400000000, -0.0000865800000000, -0.0008256400000000 ] - [ 0.0001125400000000, 0.0004839300000000, -0.0005971100000000 ] - [ 0.0004388600000000, 0.0006498800000000, -0.0002307900000000 ] - [ 0.0013891800000000, 0.0026811400000000, 0.0017014900000000 ] - [ 0.0026027800000000, -0.0012956300000000, -0.0015273900000000 ] - [ -0.0004698700000000, 0.0001963000000000, 0.0002221600000000 ] - [ -0.0001686000000000, 0.0000174600000000, 0.0006292100000000 ] - [ 0.0007844500000000, -0.0020256800000000, 0.0025639000000000 ] - [ 0.0019922300000000, 0.0019721000000000, -0.0006883900000000 ] - [ 0.1248844000000000, 0.0122012200000000, -0.6310564300000000 ] - [ -0.0025903500000000, -0.0000403000000000, 0.0014000600000000 ] - [ 0.0044575200000000, -0.0000529900000000, -0.0007108100000000 ] - [ -0.0042312200000000, -0.0000518200000000, 0.0002009000000000 ] - [ 0.0133355700000000, 0.0000141100000000, 0.0267427900000000 ] - [ -0.0036752200000000, 0.0000493200000000, 0.0004064500000000 ] - [ 0.0018206500000000, 0.0000349400000000, 0.0001639600000000 ] - [ -0.0022398700000000, 0.0000401800000000, 0.0024174600000000 ] - [ 0.0001688100000000, 0.0003383800000000, -0.0004264600000000 ] - [ 0.0001737800000000, -0.0004464700000000, -0.0003943600000000 ] - [ -0.0101809100000000, -0.0066677600000000, -0.0020415800000000 ] - [ -0.0101977400000000, 0.0065884400000000, -0.0020411200000000 ] - [ 0.0019940100000000, -0.0068817200000000, 0.0133716600000000 ] - [ 0.0020336900000000, 0.0070434500000000, 0.0134742500000000 ] - [ -0.0029566500000000, 0.0013595600000000, 0.0002322400000000 ] - [ -0.0030009200000000, -0.0012924500000000, 0.0002406100000000 ] - [ 0.0132674800000000, -0.0046942000000000, 0.0003076300000000 ] - [ -0.0006933500000000, -0.0000124300000000, 0.0000423700000000 ] - [ 0.0026033900000000, -0.0003673400000000, 0.0002678500000000 ] - [ -0.0021953900000000, 0.0011444700000000, 0.0001477900000000 ] - [ -0.0329925700000000, -0.0097347300000000, 0.0322022500000000 ] - [ -0.0016533000000000, -0.0013446700000000, -0.0007667100000000 ] - [ 0.0005769800000000, 0.0001911100000000, -0.0000183500000000 ] - [ -0.0005816000000000, -0.0000527400000000, 0.0000929800000000 ] - [ -0.0330283200000000, 0.0094904800000000, 0.0322184000000000 ] - [ -0.0016539000000000, 0.0013458100000000, -0.0007635500000000 ] - [ 0.0005851100000000, -0.0001970700000000, -0.0000168500000000 ] - [ -0.0005793700000000, 0.0000498700000000, 0.0000932600000000 ] - [ 0.0133069700000000, 0.0048231000000000, 0.0002252200000000 ] - [ -0.0006934100000000, 0.0000145100000000, 0.0000449600000000 ] - [ 0.0026070500000000, 0.0003741800000000, 0.0002594500000000 ] - [ -0.0021930700000000, -0.0011404700000000, 0.0001537100000000 ]- atom: 81 displacement: [ 0.0099908814570049, 0.0000000000000000, -0.0004269516507469 ] forces: - [ 0.0013783600000000, 0.0013054900000000, 0.0009303900000000 ] - [ -0.0014611100000000, -0.0003159700000000, -0.0000929300000000 ] - [ 0.0042350200000000, 0.0060354600000000, 0.0058668100000000 ] - [ -0.0016617000000000, -0.0008430400000000, 0.0001581700000000 ] - [ -0.0012393600000000, 0.0012530500000000, -0.0008383700000000 ] - [ 0.0014465500000000, -0.0004005400000000, 0.0000188300000000 ] - [ -0.0000755700000000, -0.0004943100000000, 0.0000166600000000 ] - [ -0.0040235800000000, 0.0066984900000000, 0.0028157700000000 ] - [ -0.0012841500000000, -0.0013104500000000, -0.0006163000000000 ] - [ -0.0003692500000000, 0.0004126900000000, -0.0029512400000000 ] - [ 0.0003694700000000, 0.0005756500000000, 0.0002546000000000 ] - [ 0.0011220000000000, 0.0004305600000000, -0.0004981900000000 ] - [ 0.0178457800000000, 0.0008878500000000, -0.0072731000000000 ] - [ -0.0016300400000000, 0.0003339200000000, -0.0000940000000000 ] - [ -0.0001047400000000, 0.0003302300000000, -0.0001898300000000 ] - [ -0.0013999600000000, 0.0007898000000000, 0.0002611100000000 ] - [ 0.0968026400000000, -0.0018061500000000, -0.0187095400000000 ] - [ -0.0014066900000000, -0.0003296900000000, 0.0009859600000000 ] - [ 0.0003717300000000, 0.0001699100000000, 0.0006801000000000 ] - [ -0.0012008200000000, 0.0001047200000000, 0.0009152100000000 ] - [ -0.0016285500000000, -0.0000213600000000, 0.0068140800000000 ] - [ -0.0007767500000000, -0.0011773300000000, 0.0006809600000000 ] - [ 0.0010701500000000, 0.0001424900000000, -0.0008271200000000 ] - [ -0.0001981700000000, 0.0001245600000000, -0.0007252200000000 ] - [ -0.0012580800000000, 0.0030531600000000, -0.0003040500000000 ] - [ -0.0002816800000000, -0.0000875500000000, -0.0006138200000000 ] - [ 0.0009883200000000, -0.0001946400000000, -0.0012875800000000 ] - [ -0.0007543200000000, 0.0012670100000000, 0.0009511700000000 ] - [ 0.0004659300000000, 0.0008428100000000, -0.0011268900000000 ] - [ -0.0013127300000000, -0.0002294900000000, 0.0010184900000000 ] - [ 0.0007686000000000, 0.0009229200000000, -0.0008064900000000 ] - [ -0.0011679700000000, 0.0003618800000000, 0.0011012200000000 ] - [ -0.0013873000000000, 0.0002472200000000, -0.0025332200000000 ] - [ -0.0022715700000000, -0.0014784300000000, -0.0001917500000000 ] - [ 0.0001261500000000, 0.0002574600000000, -0.0000770400000000 ] - [ -0.0006184500000000, 0.0004069700000000, 0.0006780300000000 ] - [ 0.0192841400000000, 0.0004901200000000, -0.0076132500000000 ] - [ -0.0006380600000000, 0.0001655500000000, -0.0005189400000000 ] - [ 0.0008805000000000, 0.0001605900000000, -0.0006161900000000 ] - [ -0.0004138600000000, 0.0006226600000000, -0.0001668700000000 ] - [ 0.0052132800000000, 0.0062320800000000, 0.0054755800000000 ] - [ -0.0006681800000000, -0.0006731400000000, -0.0002668000000000 ] - [ 0.0023916500000000, 0.0014980000000000, 0.0005204300000000 ] - [ -0.0004672000000000, -0.0001448300000000, -0.0005193900000000 ] - [ -0.0049738600000000, 0.0068311600000000, 0.0032132000000000 ] - [ -0.0010621500000000, -0.0003244300000000, 0.0004437600000000 ] - [ 0.0004612700000000, -0.0002319300000000, 0.0004458100000000 ] - [ -0.0022279100000000, 0.0014221300000000, -0.0004118800000000 ] - [ -0.0013666600000000, 0.0005904500000000, 0.0017991800000000 ] - [ 0.0003770400000000, -0.0008655700000000, -0.0004368100000000 ] - [ -0.0008910800000000, -0.0007688700000000, 0.0002270100000000 ] - [ -0.0018831400000000, 0.0023830700000000, 0.0005557000000000 ] - [ 0.0013671800000000, 0.0002458100000000, -0.0016424300000000 ] - [ -0.0005558900000000, -0.0003152600000000, 0.0002589100000000 ] - [ 0.0009731800000000, 0.0003167500000000, -0.0020921800000000 ] - [ -0.0007046300000000, -0.0009029300000000, 0.0001690700000000 ] - [ 0.0924090100000000, -0.0002297800000000, -0.0172739600000000 ] - [ -0.0008001100000000, 0.0003472800000000, 0.0001410300000000 ] - [ 0.0009759100000000, 0.0008421200000000, -0.0001689700000000 ] - [ -0.0005899000000000, 0.0007842900000000, 0.0000723800000000 ] - [ -0.0013839500000000, -0.0005024900000000, 0.0015288900000000 ] - [ -0.0022578500000000, 0.0006235500000000, 0.0076753600000000 ] - [ -0.0008032600000000, 0.0007950300000000, 0.0001255100000000 ] - [ 0.0004554100000000, 0.0008144900000000, 0.0000239600000000 ] - [ 0.0145279200000000, -0.0178885800000000, 0.0158169600000000 ] - [ 0.0037621500000000, 0.0016188300000000, -0.0001131000000000 ] - [ -0.0018095700000000, -0.0005728900000000, 0.0023490900000000 ] - [ 0.0016599300000000, -0.0017763300000000, -0.0019631700000000 ] - [ 0.0062047100000000, -0.0242265600000000, -0.0339258000000000 ] - [ 0.0023712100000000, 0.0014090200000000, -0.0012666800000000 ] - [ -0.0035509600000000, -0.0014243100000000, 0.0000315100000000 ] - [ 0.0033454000000000, -0.0014814100000000, -0.0000631900000000 ] - [ 0.0059755200000000, -0.0241313100000000, -0.0337179000000000 ] - [ 0.0023799300000000, 0.0013167800000000, -0.0012611500000000 ] - [ -0.0035243600000000, -0.0015057900000000, 0.0000323700000000 ] - [ 0.0033442400000000, -0.0015731900000000, -0.0000639400000000 ] - [ -0.0018070700000000, -0.0004869400000000, 0.0023270800000000 ] - [ 0.0016563300000000, -0.0016883600000000, -0.0019656200000000 ] - [ 0.0149310800000000, -0.0178076500000000, 0.0156702200000000 ] - [ 0.0037626400000000, 0.0017128700000000, -0.0001109700000000 ] - [ -0.2636797300000000, 0.0539643700000000, 0.0656871100000000 ] - [ 0.0015737600000000, -0.0006052300000000, -0.0000868400000000 ] - [ -0.0001997600000000, -0.0005128300000000, 0.0001856200000000 ] - [ 0.0010142300000000, -0.0004945000000000, 0.0000650200000000 ] - [ -0.0029746000000000, -0.0020632700000000, -0.0018284100000000 ] - [ 0.0012013000000000, 0.0005529700000000, 0.0000672500000000 ] - [ -0.0029937200000000, -0.0020776400000000, -0.0018014400000000 ] - [ 0.0012040200000000, 0.0005545000000000, 0.0000672100000000 ] - [ 0.0026906000000000, -0.0021354700000000, 0.0006836000000000 ] - [ -0.0002256400000000, 0.0010129600000000, -0.0002368900000000 ] - [ -0.0002261200000000, 0.0010181400000000, -0.0002391200000000 ] - [ 0.0026870000000000, -0.0021533000000000, 0.0006977600000000 ] - [ 0.0024408300000000, 0.0019313700000000, -0.0000819500000000 ] - [ 0.0024491200000000, 0.0019438800000000, -0.0000669400000000 ] - [ -0.0003874200000000, -0.0004499800000000, -0.0001128100000000 ] - [ -0.0003820300000000, -0.0004514100000000, -0.0001138900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020299100000000, -0.0016370800000000, -0.0002433000000000 ] - [ -0.0000059500000000, -0.0000853800000000, 0.0004109500000000 ] - [ 0.0008697800000000, -0.0004279700000000, -0.0010955700000000 ] - [ -0.0000939300000000, 0.0004035200000000, 0.0000987600000000 ] - [ 0.0015082500000000, -0.0009305200000000, 0.0000874200000000 ] - [ -0.0000907200000000, -0.0002120100000000, -0.0004336000000000 ] - [ 0.0001563600000000, 0.0005426500000000, -0.0006011100000000 ] - [ -0.0012703100000000, 0.0015326700000000, 0.0031454100000000 ] - [ 0.0016634900000000, 0.0012259900000000, 0.0002956800000000 ] - [ 0.0062228100000000, 0.0004859800000000, 0.0016452800000000 ] - [ 0.0003591400000000, -0.0003961800000000, -0.0005703000000000 ] - [ -0.0003227400000000, -0.0009084900000000, -0.0004536900000000 ] - [ 0.0015752800000000, 0.0396543800000000, -0.0382967700000000 ] - [ -0.0000278900000000, 0.0001067400000000, 0.0003979500000000 ] - [ -0.0001282500000000, -0.0008253200000000, 0.0006060200000000 ] - [ -0.0000414600000000, -0.0003594800000000, 0.0001706600000000 ] - [ -0.0037417400000000, 0.0112951200000000, 0.0006324100000000 ] - [ 0.0000509500000000, -0.0001646400000000, 0.0001520900000000 ] - [ -0.0005673200000000, -0.0011232400000000, -0.0001197400000000 ] - [ 0.0001867800000000, -0.0007013300000000, 0.0001387300000000 ] - [ 0.0008787400000000, -0.0004474700000000, -0.0035757800000000 ] - [ 0.0010429300000000, 0.0004968900000000, -0.0014377500000000 ] - [ -0.0003460000000000, -0.0010326000000000, 0.0000376100000000 ] - [ 0.0004275000000000, -0.0007631800000000, -0.0000474300000000 ] - [ 0.0050641300000000, -0.0036304400000000, -0.0026198600000000 ] - [ 0.0004609900000000, 0.0008344800000000, 0.0000387900000000 ] - [ -0.0003835800000000, -0.0003368500000000, -0.0005745200000000 ] - [ 0.0009648700000000, -0.0002172700000000, -0.0014482100000000 ] - [ 0.0012355500000000, -0.0060202300000000, 0.0034675900000000 ] - [ 0.0001420900000000, 0.0006729600000000, 0.0001851400000000 ] - [ -0.0009183600000000, -0.0005420700000000, 0.0012981300000000 ] - [ 0.0000871900000000, 0.0002526200000000, 0.0001400700000000 ] - [ 0.0052465900000000, 0.0003161900000000, 0.0020589400000000 ] - [ 0.0006739700000000, 0.0010584500000000, 0.0007238400000000 ] - [ -0.0013223900000000, -0.0010850700000000, -0.0000344100000000 ] - [ -0.0006277500000000, -0.0005642000000000, -0.0001466800000000 ] - [ 0.0030669700000000, 0.0383760900000000, -0.0367901400000000 ] - [ 0.0009631800000000, -0.0000627200000000, -0.0000261300000000 ] - [ 0.0008592000000000, -0.0009963600000000, 0.0001803700000000 ] - [ 0.0009469200000000, -0.0005275000000000, -0.0002565500000000 ] - [ 0.0018112900000000, -0.0003054100000000, -0.0015588000000000 ] - [ 0.0009008100000000, 0.0005733600000000, -0.0003283100000000 ] - [ -0.0010196200000000, -0.0014524000000000, -0.0006602100000000 ] - [ 0.0009917700000000, 0.0000883500000000, -0.0000148400000000 ] - [ -0.0022504600000000, 0.0015948600000000, 0.0035491500000000 ] - [ -0.0008333500000000, 0.0007115200000000, -0.0001751800000000 ] - [ -0.0010840100000000, -0.0000390700000000, -0.0000084700000000 ] - [ 0.0005165900000000, -0.0007590500000000, 0.0005108800000000 ] - [ 0.0003533000000000, -0.0008945800000000, -0.0005997800000000 ] - [ -0.0009936700000000, -0.0010059400000000, 0.0002779900000000 ] - [ -0.0001499200000000, 0.0001529300000000, 0.0008782300000000 ] - [ 0.0044761300000000, -0.0043244200000000, -0.0017692300000000 ] - [ -0.0003198800000000, -0.0012165300000000, 0.0004622400000000 ] - [ 0.0006985400000000, -0.0004265200000000, -0.0007005400000000 ] - [ 0.0017933000000000, -0.0066235800000000, 0.0025581200000000 ] - [ 0.0007522700000000, 0.0000008300000000, -0.0006647300000000 ] - [ -0.0032391400000000, 0.0119858400000000, -0.0000991100000000 ] - [ 0.0006585300000000, 0.0005141500000000, -0.0006905500000000 ] - [ 0.0000393900000000, -0.0004494600000000, -0.0009675500000000 ] - [ 0.0007972800000000, -0.0000220900000000, -0.0007039300000000 ] - [ 0.0004302200000000, 0.0011714400000000, -0.0005885300000000 ] - [ 0.0002887600000000, 0.0002208900000000, -0.0026857600000000 ] - [ -0.0001780900000000, -0.0000938200000000, 0.0008044000000000 ] - [ -0.0009566300000000, -0.0003600300000000, 0.0008879800000000 ] - [ -0.0274934600000000, 0.0250710900000000, -0.0090159200000000 ] - [ -0.0020024100000000, -0.0014120000000000, -0.0003308600000000 ] - [ 0.0005650200000000, 0.0025414600000000, -0.0002763500000000 ] - [ -0.0004508300000000, 0.0010932400000000, 0.0010874400000000 ] - [ -0.0108616900000000, 0.0088669600000000, 0.0080764500000000 ] - [ -0.0003575800000000, -0.0017659800000000, 0.0013076300000000 ] - [ 0.0028336300000000, 0.0025363900000000, 0.0002493300000000 ] - [ -0.0018900100000000, 0.0014316300000000, -0.0002447900000000 ] - [ -0.0110280900000000, 0.0085420200000000, 0.0079381100000000 ] - [ -0.0003519400000000, -0.0018615100000000, 0.0013045700000000 ] - [ 0.0028428500000000, 0.0024511200000000, 0.0002490700000000 ] - [ -0.0018898700000000, 0.0013429700000000, -0.0002461300000000 ] - [ 0.0005659200000000, 0.0026237200000000, -0.0002986900000000 ] - [ -0.0004516400000000, 0.0011858000000000, 0.0010851300000000 ] - [ -0.0275824300000000, 0.0253029300000000, -0.0092881700000000 ] - [ -0.0020033200000000, -0.0013230300000000, -0.0003297100000000 ] - [ 0.0571510600000000, -0.1514100700000000, 0.0738779900000000 ] - [ -0.0006032300000000, 0.0002242600000000, 0.0000148000000000 ] - [ -0.0005283400000000, 0.0012169200000000, -0.0003678700000000 ] - [ -0.0004967800000000, 0.0002867400000000, -0.0000377700000000 ] - [ 0.0020795700000000, 0.0023173800000000, -0.0002024600000000 ] - [ -0.0005560600000000, -0.0002317200000000, -0.0000179600000000 ] - [ 0.0020476700000000, 0.0023037100000000, -0.0001894600000000 ] - [ -0.0005546800000000, -0.0002319100000000, -0.0000187200000000 ] - [ -0.0020865700000000, 0.0002550300000000, 0.0014383300000000 ] - [ 0.0010118100000000, -0.0004563200000000, -0.0000500200000000 ] - [ 0.0010156200000000, -0.0004570600000000, -0.0000532200000000 ] - [ -0.0020850400000000, 0.0002472000000000, 0.0014590500000000 ] - [ -0.0019917600000000, -0.0021449000000000, -0.0011914000000000 ] - [ -0.0019884900000000, -0.0021437700000000, -0.0012020500000000 ] - [ 0.0004600300000000, 0.0006504900000000, 0.0002108100000000 ] - [ 0.0004622300000000, 0.0006488000000000, 0.0002090500000000 ]- atom: 81 displacement: [ -0.0015548697132890, 0.0000000000000000, 0.0098783794305896 ] forces: - [ -0.0002673400000000, 0.0002766600000000, 0.0001544100000000 ] - [ -0.0004146000000000, -0.0000094400000000, 0.0002200600000000 ] - [ -0.0019674800000000, -0.0041738600000000, -0.0041730900000000 ] - [ -0.0003806800000000, -0.0000179700000000, 0.0003239300000000 ] - [ 0.0006764600000000, -0.0002881000000000, -0.0001189100000000 ] - [ 0.0005241100000000, 0.0001039700000000, -0.0001720100000000 ] - [ 0.0007002800000000, -0.0001973000000000, -0.0000383500000000 ] - [ 0.0047548200000000, -0.0057480900000000, -0.0050083800000000 ] - [ 0.0006378000000000, 0.0000407900000000, -0.0003975300000000 ] - [ -0.0045555100000000, 0.0003724000000000, -0.0014835100000000 ] - [ 0.0005273200000000, 0.0000623400000000, -0.0003005300000000 ] - [ 0.0005286600000000, 0.0002675100000000, -0.0001960400000000 ] - [ -0.0117209100000000, -0.0348766900000000, 0.0692444700000000 ] - [ -0.0002834900000000, 0.0000058400000000, 0.0002591300000000 ] - [ -0.0006915500000000, 0.0002421900000000, 0.0001896300000000 ] - [ -0.0003904400000000, 0.0000318300000000, 0.0001912000000000 ] - [ -0.0361958400000000, -0.0017741200000000, 0.0194884200000000 ] - [ -0.0000856900000000, -0.0003256900000000, 0.0005262900000000 ] - [ -0.0003758700000000, -0.0001084400000000, 0.0006668000000000 ] - [ -0.0002636200000000, -0.0002963100000000, 0.0004231000000000 ] - [ 0.0027300100000000, 0.0006150400000000, -0.0029056400000000 ] - [ 0.0002684800000000, -0.0004694700000000, -0.0003590200000000 ] - [ 0.0004515400000000, -0.0001026100000000, -0.0006007900000000 ] - [ 0.0004318100000000, -0.0003167500000000, -0.0004576900000000 ] - [ -0.0046906700000000, 0.0036570500000000, 0.0033512900000000 ] - [ 0.0003885200000000, 0.0002876300000000, -0.0005139000000000 ] - [ 0.0002086800000000, 0.0003570500000000, -0.0002190500000000 ] - [ 0.0005044900000000, 0.0001896000000000, -0.0005358600000000 ] - [ -0.0045905400000000, 0.0058471300000000, -0.0060128700000000 ] - [ -0.0001164100000000, 0.0004270400000000, 0.0002983800000000 ] - [ -0.0001357000000000, 0.0004292200000000, 0.0000204600000000 ] - [ -0.0002130600000000, 0.0003812900000000, 0.0002261000000000 ] - [ -0.0054955400000000, 0.0002302300000000, -0.0010593300000000 ] - [ -0.0003488900000000, -0.0001235300000000, 0.0000339300000000 ] - [ -0.0004695700000000, 0.0000925400000000, 0.0002246500000000 ] - [ -0.0004578600000000, -0.0001031900000000, 0.0001264300000000 ] - [ -0.0102188200000000, -0.0376041100000000, 0.0713716400000000 ] - [ 0.0007055700000000, -0.0001607900000000, -0.0001652200000000 ] - [ 0.0002927000000000, 0.0000737000000000, -0.0002385500000000 ] - [ 0.0005938100000000, -0.0001325400000000, -0.0002353200000000 ] - [ -0.0009957100000000, -0.0040462000000000, -0.0046339700000000 ] - [ 0.0006139400000000, 0.0001524900000000, -0.0001031100000000 ] - [ 0.0007454500000000, 0.0004640000000000, -0.0002596400000000 ] - [ 0.0005775900000000, 0.0001608000000000, -0.0002082700000000 ] - [ 0.0037507400000000, -0.0056159700000000, -0.0045767200000000 ] - [ -0.0002859300000000, -0.0000282700000000, 0.0003887200000000 ] - [ -0.0004599700000000, 0.0002704600000000, 0.0002555200000000 ] - [ -0.0003164700000000, -0.0001163400000000, 0.0003046900000000 ] - [ -0.0000984100000000, -0.0004868900000000, 0.0003000900000000 ] - [ -0.0004018200000000, -0.0003084700000000, 0.0006308400000000 ] - [ -0.0002240800000000, -0.0003921900000000, 0.0003254200000000 ] - [ -0.0053254400000000, 0.0030053000000000, 0.0042416700000000 ] - [ 0.0004624900000000, -0.0002414300000000, -0.0008149100000000 ] - [ 0.0004006400000000, -0.0002927300000000, -0.0006197000000000 ] - [ -0.0040135200000000, 0.0052403800000000, -0.0068952900000000 ] - [ 0.0004930500000000, -0.0002437800000000, -0.0005510900000000 ] - [ -0.0371500400000000, -0.0009956900000000, 0.0191628700000000 ] - [ 0.0005204300000000, 0.0003486400000000, -0.0003176000000000 ] - [ 0.0002304900000000, 0.0005607800000000, -0.0001829100000000 ] - [ 0.0003493200000000, 0.0003795400000000, -0.0004194600000000 ] - [ -0.0003480000000000, 0.0001996100000000, 0.0004925900000000 ] - [ 0.0022083200000000, 0.0012952900000000, -0.0020262600000000 ] - [ -0.0001741500000000, 0.0003490900000000, 0.0003952700000000 ] - [ -0.0001631200000000, 0.0005669700000000, 0.0002500800000000 ] - [ 0.0264195400000000, -0.0148335000000000, 0.0024002600000000 ] - [ -0.0004828600000000, -0.0001646200000000, 0.0000754700000000 ] - [ 0.0005117000000000, -0.0002195000000000, -0.0000555500000000 ] - [ -0.0003567100000000, 0.0002139400000000, 0.0004353000000000 ] - [ -0.0167915100000000, 0.0172953800000000, 0.0346904600000000 ] - [ -0.0002929800000000, 0.0002746800000000, -0.0005494900000000 ] - [ -0.0003930400000000, -0.0008523200000000, -0.0001707800000000 ] - [ -0.0002469500000000, -0.0001465500000000, 0.0001453800000000 ] - [ -0.0171851900000000, 0.0172474600000000, 0.0347747900000000 ] - [ -0.0002828200000000, 0.0001846300000000, -0.0005526800000000 ] - [ -0.0003724900000000, -0.0009382100000000, -0.0001712900000000 ] - [ -0.0002563400000000, -0.0002336700000000, 0.0001424400000000 ] - [ 0.0005108300000000, -0.0001382500000000, -0.0000778100000000 ] - [ -0.0003567500000000, 0.0003099000000000, 0.0004452800000000 ] - [ 0.0265625500000000, -0.0147544300000000, 0.0022885100000000 ] - [ -0.0004775700000000, -0.0000678100000000, 0.0000763300000000 ] - [ 0.0961121700000000, 0.0641089200000000, -0.2301511300000000 ] - [ -0.0003255300000000, 0.0001098800000000, 0.0000500200000000 ] - [ 0.0002129200000000, -0.0002782200000000, -0.0001094300000000 ] - [ -0.0000967000000000, 0.0000389000000000, -0.0000374500000000 ] - [ -0.0011321700000000, 0.0005120700000000, 0.0042411300000000 ] - [ -0.0001238200000000, -0.0000699900000000, -0.0000030700000000 ] - [ -0.0011657500000000, 0.0005162100000000, 0.0042511400000000 ] - [ -0.0001193800000000, -0.0000670100000000, -0.0000027600000000 ] - [ 0.0001868900000000, 0.0017448100000000, -0.0017920700000000 ] - [ -0.0002102700000000, -0.0002120200000000, -0.0001627600000000 ] - [ -0.0002085300000000, -0.0002069800000000, -0.0001670700000000 ] - [ 0.0001873500000000, 0.0017654500000000, -0.0018029500000000 ] - [ -0.0003543100000000, 0.0008746800000000, 0.0022003500000000 ] - [ -0.0003654100000000, 0.0008704600000000, 0.0021930000000000 ] - [ -0.0000499500000000, -0.0001347400000000, 0.0000553500000000 ] - [ -0.0000477500000000, -0.0001369300000000, 0.0000535400000000 ]