# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fb64e3d-36de-427a-b363-09f402a5f38d/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 Y2HfO5 / Pnma (62) / materials id 772823](https://mdr.nims.go.jp/datasets/a11385d3-046d-4313-be55-340a312fe36e) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.429142650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.707443030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.598481970000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.903573810000000, 0.750000000000000, 0.088671620000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.863953650000000, 0.750000000000000, 0.740697350000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.636046350000000, 0.250000000000000, 0.240697350000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.596426190000000, 0.250000000000000, 0.588671620000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.403573810000000, 0.750000000000000, 0.411328380000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.363953650000000, 0.750000000000000, 0.759302650000000 ] mass: 88.905850 - symbol: Y # 7 coordinates: [ 0.136046350000000, 0.250000000000000, 0.259302650000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.096426190000000, 0.250000000000000, 0.911328380000000 ] mass: 88.905850 - symbol: Hf # 9 coordinates: [ 0.872947040000000, 0.750000000000000, 0.428910800000000 ] mass: 178.490000 - symbol: Hf # 10 coordinates: [ 0.627052960000000, 0.250000000000000, 0.928910800000000 ] mass: 178.490000 - symbol: Hf # 11 coordinates: [ 0.372947040000000, 0.750000000000000, 0.071089200000000 ] mass: 178.490000 - symbol: Hf # 12 coordinates: [ 0.127052960000000, 0.250000000000000, 0.571089200000000 ] mass: 178.490000 - symbol: O # 13 coordinates: [ 0.897083820000000, 0.250000000000000, 0.179115830000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.903640900000000, 0.250000000000000, 0.470532680000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.909728200000000, 0.250000000000000, 0.655040070000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.859942780000000, 0.250000000000000, 0.004141410000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.694628740000000, 0.750000000000000, 0.331163920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.805371260000000, 0.250000000000000, 0.831163920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.640057220000000, 0.750000000000000, 0.504141410000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.590271800000000, 0.750000000000000, 0.155040070000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.596359100000000, 0.750000000000000, 0.970532680000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.602916180000000, 0.750000000000000, 0.679115830000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.397083820000000, 0.250000000000000, 0.320884170000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.403640900000000, 0.250000000000000, 0.029467320000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.409728200000000, 0.250000000000000, 0.844959930000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.359942780000000, 0.250000000000000, 0.495858590000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.194628740000000, 0.750000000000000, 0.168836080000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.305371260000000, 0.250000000000000, 0.668836080000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.140057220000000, 0.750000000000000, 0.995858590000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.090271800000000, 0.750000000000000, 0.344959930000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.096359100000000, 0.750000000000000, 0.529467320000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.102916180000000, 0.750000000000000, 0.820884170000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.134605034135399, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269727678054166, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.064108802505479 ] # c*unit_cell: lattice: - [ 7.429142650000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.707443030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.598481970000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.903573810000000, 0.750000000000000, 0.088671620000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.863953650000000, 0.750000000000000, 0.740697350000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.636046350000000, 0.250000000000000, 0.240697350000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.596426190000000, 0.250000000000000, 0.588671620000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.403573810000000, 0.750000000000000, 0.411328380000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.363953650000000, 0.750000000000000, 0.759302650000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.136046350000000, 0.250000000000000, 0.259302650000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.096426190000000, 0.250000000000000, 0.911328380000000 ] mass: 88.905850 reduced_to: 8 - symbol: Hf # 9 coordinates: [ 0.872947040000000, 0.750000000000000, 0.428910800000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.627052960000000, 0.250000000000000, 0.928910800000000 ] mass: 178.490000 reduced_to: 10 - symbol: Hf # 11 coordinates: [ 0.372947040000000, 0.750000000000000, 0.071089200000000 ] mass: 178.490000 reduced_to: 11 - symbol: Hf # 12 coordinates: [ 0.127052960000000, 0.250000000000000, 0.571089200000000 ] mass: 178.490000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.897083820000000, 0.250000000000000, 0.179115830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.903640900000000, 0.250000000000000, 0.470532680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.909728200000000, 0.250000000000000, 0.655040070000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.859942780000000, 0.250000000000000, 0.004141410000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.694628740000000, 0.750000000000000, 0.331163920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.805371260000000, 0.250000000000000, 0.831163920000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.640057220000000, 0.750000000000000, 0.504141410000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.590271800000000, 0.750000000000000, 0.155040070000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.596359100000000, 0.750000000000000, 0.970532680000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.602916180000000, 0.750000000000000, 0.679115830000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.397083820000000, 0.250000000000000, 0.320884170000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.403640900000000, 0.250000000000000, 0.029467320000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.409728200000000, 0.250000000000000, 0.844959930000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.359942780000000, 0.250000000000000, 0.495858590000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.194628740000000, 0.750000000000000, 0.168836080000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.305371260000000, 0.250000000000000, 0.668836080000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.140057220000000, 0.750000000000000, 0.995858590000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.090271800000000, 0.750000000000000, 0.344959930000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.096359100000000, 0.750000000000000, 0.529467320000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.102916180000000, 0.750000000000000, 0.820884170000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 14.858285300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.414886060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.598481970000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.451786905000000, 0.375000000000000, 0.088671620000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.951786905000000, 0.375000000000000, 0.088671620000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.451786905000000, 0.875000000000000, 0.088671620000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.951786905000000, 0.875000000000000, 0.088671620000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 5 coordinates: [ 0.431976825000000, 0.375000000000000, 0.740697350000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.931976825000000, 0.375000000000000, 0.740697350000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.431976825000000, 0.875000000000000, 0.740697350000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 8 coordinates: [ 0.931976825000000, 0.875000000000000, 0.740697350000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 9 coordinates: [ 0.318023175000000, 0.125000000000000, 0.240697350000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.818023175000000, 0.125000000000000, 0.240697350000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.318023175000000, 0.625000000000000, 0.240697350000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 12 coordinates: [ 0.818023175000000, 0.625000000000000, 0.240697350000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 13 coordinates: [ 0.298213095000000, 0.125000000000000, 0.588671620000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.798213095000000, 0.125000000000000, 0.588671620000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.298213095000000, 0.625000000000000, 0.588671620000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.798213095000000, 0.625000000000000, 0.588671620000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 17 coordinates: [ 0.201786905000000, 0.375000000000000, 0.411328380000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.701786905000000, 0.375000000000000, 0.411328380000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 19 coordinates: [ 0.201786905000000, 0.875000000000000, 0.411328380000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 20 coordinates: [ 0.701786905000000, 0.875000000000000, 0.411328380000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 21 coordinates: [ 0.181976825000000, 0.375000000000000, 0.759302650000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.681976825000000, 0.375000000000000, 0.759302650000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 23 coordinates: [ 0.181976825000000, 0.875000000000000, 0.759302650000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 24 coordinates: [ 0.681976825000000, 0.875000000000000, 0.759302650000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 25 coordinates: [ 0.068023175000000, 0.125000000000000, 0.259302650000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 26 coordinates: [ 0.568023175000000, 0.125000000000000, 0.259302650000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 27 coordinates: [ 0.068023175000000, 0.625000000000000, 0.259302650000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 28 coordinates: [ 0.568023175000000, 0.625000000000000, 0.259302650000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 29 coordinates: [ 0.048213095000000, 0.125000000000000, 0.911328380000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 30 coordinates: [ 0.548213095000000, 0.125000000000000, 0.911328380000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 31 coordinates: [ 0.048213095000000, 0.625000000000000, 0.911328380000000 ] mass: 88.905850 reduced_to: 29 - symbol: Y # 32 coordinates: [ 0.548213095000000, 0.625000000000000, 0.911328380000000 ] mass: 88.905850 reduced_to: 29 - symbol: Hf # 33 coordinates: [ 0.436473520000000, 0.375000000000000, 0.428910800000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 34 coordinates: [ 0.936473520000000, 0.375000000000000, 0.428910800000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 35 coordinates: [ 0.436473520000000, 0.875000000000000, 0.428910800000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 36 coordinates: [ 0.936473520000000, 0.875000000000000, 0.428910800000000 ] mass: 178.490000 reduced_to: 33 - symbol: Hf # 37 coordinates: [ 0.313526480000000, 0.125000000000000, 0.928910800000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 38 coordinates: [ 0.813526480000000, 0.125000000000000, 0.928910800000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 39 coordinates: [ 0.313526480000000, 0.625000000000000, 0.928910800000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 40 coordinates: [ 0.813526480000000, 0.625000000000000, 0.928910800000000 ] mass: 178.490000 reduced_to: 37 - symbol: Hf # 41 coordinates: [ 0.186473520000000, 0.375000000000000, 0.071089200000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 42 coordinates: [ 0.686473520000000, 0.375000000000000, 0.071089200000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 43 coordinates: [ 0.186473520000000, 0.875000000000000, 0.071089200000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 44 coordinates: [ 0.686473520000000, 0.875000000000000, 0.071089200000000 ] mass: 178.490000 reduced_to: 41 - symbol: Hf # 45 coordinates: [ 0.063526480000000, 0.125000000000000, 0.571089200000000 ] mass: 178.490000 reduced_to: 45 - symbol: Hf # 46 coordinates: [ 0.563526480000000, 0.125000000000000, 0.571089200000000 ] mass: 178.490000 reduced_to: 45 - symbol: Hf # 47 coordinates: [ 0.063526480000000, 0.625000000000000, 0.571089200000000 ] mass: 178.490000 reduced_to: 45 - symbol: Hf # 48 coordinates: [ 0.563526480000000, 0.625000000000000, 0.571089200000000 ] mass: 178.490000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.448541910000000, 0.125000000000000, 0.179115830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.948541910000000, 0.125000000000000, 0.179115830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.448541910000000, 0.625000000000000, 0.179115830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.948541910000000, 0.625000000000000, 0.179115830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.451820450000000, 0.125000000000000, 0.470532680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.951820450000000, 0.125000000000000, 0.470532680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.451820450000000, 0.625000000000000, 0.470532680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.951820450000000, 0.625000000000000, 0.470532680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.454864100000000, 0.125000000000000, 0.655040070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.954864100000000, 0.125000000000000, 0.655040070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.454864100000000, 0.625000000000000, 0.655040070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.954864100000000, 0.625000000000000, 0.655040070000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.429971390000000, 0.125000000000000, 0.004141410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.929971390000000, 0.125000000000000, 0.004141410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.429971390000000, 0.625000000000000, 0.004141410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.929971390000000, 0.625000000000000, 0.004141410000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.347314370000000, 0.375000000000000, 0.331163920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847314370000000, 0.375000000000000, 0.331163920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.347314370000000, 0.875000000000000, 0.331163920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.847314370000000, 0.875000000000000, 0.331163920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.402685630000000, 0.125000000000000, 0.831163920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.902685630000000, 0.125000000000000, 0.831163920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.402685630000000, 0.625000000000000, 0.831163920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.902685630000000, 0.625000000000000, 0.831163920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.320028610000000, 0.375000000000000, 0.504141410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.820028610000000, 0.375000000000000, 0.504141410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.320028610000000, 0.875000000000000, 0.504141410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.820028610000000, 0.875000000000000, 0.504141410000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.295135900000000, 0.375000000000000, 0.155040070000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.795135900000000, 0.375000000000000, 0.155040070000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.295135900000000, 0.875000000000000, 0.155040070000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.795135900000000, 0.875000000000000, 0.155040070000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.298179550000000, 0.375000000000000, 0.970532680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.798179550000000, 0.375000000000000, 0.970532680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.298179550000000, 0.875000000000000, 0.970532680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.798179550000000, 0.875000000000000, 0.970532680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.301458090000000, 0.375000000000000, 0.679115830000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.801458090000000, 0.375000000000000, 0.679115830000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.301458090000000, 0.875000000000000, 0.679115830000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.801458090000000, 0.875000000000000, 0.679115830000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.198541910000000, 0.125000000000000, 0.320884170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.698541910000000, 0.125000000000000, 0.320884170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.198541910000000, 0.625000000000000, 0.320884170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.698541910000000, 0.625000000000000, 0.320884170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.201820450000000, 0.125000000000000, 0.029467320000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.701820450000000, 0.125000000000000, 0.029467320000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.201820450000000, 0.625000000000000, 0.029467320000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.701820450000000, 0.625000000000000, 0.029467320000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.204864100000000, 0.125000000000000, 0.844959930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.704864100000000, 0.125000000000000, 0.844959930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.204864100000000, 0.625000000000000, 0.844959930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.704864100000000, 0.625000000000000, 0.844959930000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.179971390000000, 0.125000000000000, 0.495858590000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.679971390000000, 0.125000000000000, 0.495858590000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.179971390000000, 0.625000000000000, 0.495858590000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.679971390000000, 0.625000000000000, 0.495858590000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.097314370000000, 0.375000000000000, 0.168836080000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.597314370000000, 0.375000000000000, 0.168836080000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.097314370000000, 0.875000000000000, 0.168836080000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.597314370000000, 0.875000000000000, 0.168836080000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.152685630000000, 0.125000000000000, 0.668836080000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.652685630000000, 0.125000000000000, 0.668836080000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.152685630000000, 0.625000000000000, 0.668836080000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.652685630000000, 0.625000000000000, 0.668836080000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.070028610000000, 0.375000000000000, 0.995858590000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.570028610000000, 0.375000000000000, 0.995858590000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.070028610000000, 0.875000000000000, 0.995858590000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.570028610000000, 0.875000000000000, 0.995858590000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.045135900000000, 0.375000000000000, 0.344959930000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.545135900000000, 0.375000000000000, 0.344959930000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.045135900000000, 0.875000000000000, 0.344959930000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.545135900000000, 0.875000000000000, 0.344959930000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.048179550000000, 0.375000000000000, 0.529467320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.548179550000000, 0.375000000000000, 0.529467320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.048179550000000, 0.875000000000000, 0.529467320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.548179550000000, 0.875000000000000, 0.529467320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.051458090000000, 0.375000000000000, 0.820884170000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.551458090000000, 0.375000000000000, 0.820884170000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.051458090000000, 0.875000000000000, 0.820884170000000 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.551458090000000, 0.875000000000000, 0.820884170000000 ] mass: 15.999400 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0848113100000000, 0.0000000000000000, 0.0226847000000000 ] - [ 0.0084837700000000, 0.0000000000000000, -0.0009678800000000 ] - [ -0.0092218800000000, 0.0000000000000000, -0.0011974900000000 ] - [ 0.0060818200000000, 0.0000000000000000, -0.0006177200000000 ] - [ -0.0025370400000000, 0.0000000000000000, 0.0000642800000000 ] - [ 0.0034187800000000, 0.0000000000000000, -0.0002174600000000 ] - [ -0.0016313900000000, 0.0000000000000000, 0.0002386800000000 ] - [ 0.0033018600000000, 0.0000000000000000, -0.0002262500000000 ] - [ -0.0016461300000000, 0.0125967600000000, -0.0129119900000000 ] - [ 0.0028843800000000, -0.0017189700000000, 0.0018367600000000 ] - [ -0.0016461300000000, -0.0125967600000000, -0.0129119900000000 ] - [ 0.0028843800000000, 0.0017189700000000, 0.0018367600000000 ] - [ -0.0023156900000000, 0.0000317100000000, -0.0005798700000000 ] - [ -0.0006437600000000, -0.0000308700000000, -0.0006239900000000 ] - [ -0.0023156900000000, -0.0000317100000000, -0.0005798700000000 ] - [ -0.0006437600000000, 0.0000308700000000, -0.0006239900000000 ] - [ 0.0022571700000000, 0.0000000000000000, -0.0019785300000000 ] - [ 0.0022529900000000, 0.0000000000000000, 0.0029710500000000 ] - [ 0.0018950800000000, 0.0000000000000000, -0.0013773700000000 ] - [ 0.0018892000000000, 0.0000000000000000, 0.0022349000000000 ] - [ 0.0022744300000000, 0.0000000000000000, 0.0029093800000000 ] - [ 0.0025593200000000, 0.0000000000000000, -0.0027153400000000 ] - [ 0.0018010100000000, 0.0000000000000000, 0.0019896300000000 ] - [ 0.0017383600000000, 0.0000000000000000, -0.0016917700000000 ] - [ 0.0025221300000000, 0.0011701300000000, -0.0013768900000000 ] - [ -0.0060381900000000, -0.0103454100000000, 0.0101736900000000 ] - [ 0.0025221300000000, -0.0011701300000000, -0.0013768900000000 ] - [ -0.0060381900000000, 0.0103454100000000, 0.0101736900000000 ] - [ 0.0026438600000000, 0.0006683100000000, 0.0021936200000000 ] - [ -0.0090591300000000, -0.0125767700000000, -0.0103496000000000 ] - [ 0.0026438600000000, -0.0006683100000000, 0.0021936200000000 ] - [ -0.0090591300000000, 0.0125767700000000, -0.0103496000000000 ] - [ -0.0066332700000000, 0.0000000000000000, -0.0009400400000000 ] - [ 0.0025090400000000, 0.0000000000000000, -0.0000799900000000 ] - [ -0.0053800200000000, 0.0000000000000000, -0.0006976600000000 ] - [ 0.0023228500000000, 0.0000000000000000, -0.0001125700000000 ] - [ -0.0018072000000000, 0.0120452500000000, 0.0102270700000000 ] - [ 0.0069948600000000, -0.0012315800000000, -0.0032663600000000 ] - [ -0.0018072000000000, -0.0120452500000000, 0.0102270700000000 ] - [ 0.0069948600000000, 0.0012315800000000, -0.0032663600000000 ] - [ 0.0244269800000000, 0.0000000000000000, 0.0078477800000000 ] - [ 0.0395611200000000, 0.0000000000000000, -0.0030038600000000 ] - [ 0.0037455000000000, 0.0000000000000000, -0.0003485500000000 ] - [ 0.0004811100000000, 0.0000000000000000, 0.0011414700000000 ] - [ 0.0025593000000000, 0.0000076300000000, 0.0001422100000000 ] - [ -0.0012696700000000, -0.0000542600000000, -0.0000284700000000 ] - [ 0.0025593000000000, -0.0000076300000000, 0.0001422100000000 ] - [ -0.0012696700000000, 0.0000542600000000, -0.0000284700000000 ] - [ 0.0180955700000000, -0.0002944400000000, -0.0007843400000000 ] - [ -0.0023816500000000, -0.0000238600000000, -0.0012729400000000 ] - [ 0.0180955700000000, 0.0002944400000000, -0.0007843400000000 ] - [ -0.0023816500000000, 0.0000238600000000, -0.0012729400000000 ] - [ -0.0000736100000000, -0.0000371400000000, 0.0010460100000000 ] - [ -0.0019098500000000, 0.0000084700000000, 0.0007685100000000 ] - [ -0.0000736100000000, 0.0000371400000000, 0.0010460100000000 ] - [ -0.0019098500000000, -0.0000084700000000, 0.0007685100000000 ] - [ 0.0010115700000000, 0.0000935200000000, 0.0016665600000000 ] - [ -0.0012214800000000, -0.0000008500000000, 0.0025031000000000 ] - [ 0.0010115700000000, -0.0000935200000000, 0.0016665600000000 ] - [ -0.0012214800000000, 0.0000008500000000, 0.0025031000000000 ] - [ 0.0165726000000000, 0.0042621800000000, 0.0017262200000000 ] - [ -0.0028348900000000, -0.0000048300000000, 0.0006805100000000 ] - [ 0.0165726000000000, -0.0042621800000000, 0.0017262200000000 ] - [ -0.0028348900000000, 0.0000048300000000, 0.0006805100000000 ] - [ 0.0035701300000000, 0.0000000000000000, 0.0050962000000000 ] - [ -0.0010980600000000, 0.0000000000000000, -0.0015963100000000 ] - [ 0.0029420700000000, 0.0000000000000000, 0.0032113400000000 ] - [ -0.0009590200000000, 0.0000000000000000, -0.0013044800000000 ] - [ 0.0034695000000000, -0.0003066800000000, -0.0028972500000000 ] - [ -0.0031803900000000, 0.0000514900000000, 0.0013082600000000 ] - [ 0.0034695000000000, 0.0003066800000000, -0.0028972500000000 ] - [ -0.0031803900000000, -0.0000514900000000, 0.0013082600000000 ] - [ 0.0004116900000000, 0.0000000000000000, 0.0014447900000000 ] - [ -0.0016508200000000, 0.0000000000000000, 0.0009878200000000 ] - [ 0.0003248300000000, 0.0000000000000000, 0.0012805700000000 ] - [ -0.0016199400000000, 0.0000000000000000, 0.0010171400000000 ] - [ -0.0107159400000000, 0.0000000000000000, 0.0074907900000000 ] - [ -0.0083661800000000, 0.0000000000000000, -0.0013115600000000 ] - [ 0.0012451300000000, 0.0000000000000000, 0.0025772100000000 ] - [ -0.0024582300000000, 0.0000000000000000, 0.0007608100000000 ] - [ -0.0056538700000000, 0.0000000000000000, -0.0130557600000000 ] - [ -0.0032407900000000, 0.0000000000000000, 0.0036015900000000 ] - [ 0.0021341100000000, 0.0000000000000000, 0.0013897200000000 ] - [ -0.0011123800000000, 0.0000000000000000, 0.0018302400000000 ] - [ -0.0000369800000000, 0.0000000000000000, -0.0014601100000000 ] - [ -0.0023185600000000, 0.0000000000000000, -0.0007858700000000 ] - [ -0.0002391000000000, 0.0000000000000000, -0.0014821500000000 ] - [ -0.0021815000000000, 0.0000000000000000, -0.0008906700000000 ] - [ -0.0002819100000000, -0.0006949900000000, 0.0031093000000000 ] - [ 0.0005500800000000, 0.0009683000000000, -0.0007063800000000 ] - [ -0.0002819100000000, 0.0006949900000000, 0.0031093000000000 ] - [ 0.0005500800000000, -0.0009683000000000, -0.0007063800000000 ] - [ -0.0035836700000000, -0.0041063200000000, -0.0028702100000000 ] - [ -0.0058008400000000, 0.0062171300000000, 0.0013254700000000 ] - [ -0.0035836700000000, 0.0041063200000000, -0.0028702100000000 ] - [ -0.0058008400000000, -0.0062171300000000, 0.0013254700000000 ] - [ -0.0016345200000000, -0.0011063600000000, -0.0045933200000000 ] - [ -0.0009061600000000, 0.0006172400000000, -0.0005480100000000 ] - [ -0.0016345200000000, 0.0011063600000000, -0.0045933200000000 ] - [ -0.0009061600000000, -0.0006172400000000, -0.0005480100000000 ] - [ 0.0002650500000000, -0.0000043400000000, -0.0001213100000000 ] - [ 0.0009565900000000, -0.0000125300000000, -0.0018787700000000 ] - [ 0.0002650500000000, 0.0000043400000000, -0.0001213100000000 ] - [ 0.0009565900000000, 0.0000125300000000, -0.0018787700000000 ] - [ -0.0062777500000000, 0.0000000000000000, 0.0025489300000000 ] - [ -0.0018773900000000, 0.0000000000000000, -0.0093869200000000 ] - [ -0.0019709000000000, 0.0000000000000000, 0.0012874500000000 ] - [ 0.0035016900000000, 0.0000000000000000, -0.0013264100000000 ] - [ -0.0012315000000000, 0.0000231300000000, -0.0008078700000000 ] - [ -0.0002873800000000, 0.0000782400000000, 0.0009891800000000 ] - [ -0.0012315000000000, -0.0000231300000000, -0.0008078700000000 ] - [ -0.0002873800000000, -0.0000782400000000, 0.0009891800000000 ] - [ -0.0072457500000000, 0.0000000000000000, -0.0034060600000000 ] - [ 0.0204058200000000, 0.0000000000000000, -0.0053051900000000 ] - [ -0.0042778100000000, 0.0000000000000000, -0.0018074900000000 ] - [ 0.0038739900000000, 0.0000000000000000, -0.0008873300000000 ] - [ -0.0016867400000000, 0.0000000000000000, -0.0007133700000000 ] - [ 0.0035433300000000, 0.0000000000000000, -0.0064275100000000 ] - [ -0.0015341800000000, 0.0000000000000000, -0.0009106500000000 ] - [ 0.0026367600000000, 0.0000000000000000, -0.0047944800000000 ] - [ 0.0004368300000000, 0.0000000000000000, -0.0009409800000000 ] - [ 0.0020494200000000, 0.0000000000000000, -0.0007743900000000 ] - [ 0.0004614300000000, 0.0000000000000000, -0.0009460700000000 ] - [ 0.0019439400000000, 0.0000000000000000, -0.0007362000000000 ] - [ -0.0029075000000000, 0.0000000000000000, 0.0001574900000000 ] - [ 0.0008901400000000, 0.0000000000000000, 0.0068918100000000 ] - [ -0.0028583800000000, 0.0000000000000000, 0.0003328000000000 ] - [ 0.0002951800000000, 0.0000000000000000, 0.0042761000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0857646300000000, 0.0000000000000000, -0.0233173000000000 ] - [ -0.0054838300000000, 0.0000000000000000, -0.0000534700000000 ] - [ 0.0122408200000000, 0.0000000000000000, 0.0001797600000000 ] - [ -0.0030762500000000, 0.0000000000000000, -0.0004044900000000 ] - [ 0.0051230000000000, 0.0000000000000000, -0.0002279200000000 ] - [ -0.0008416800000000, 0.0000000000000000, 0.0000441600000000 ] - [ 0.0042156000000000, 0.0000000000000000, -0.0004004900000000 ] - [ -0.0007248300000000, 0.0000000000000000, 0.0000531400000000 ] - [ -0.0008600400000000, -0.0127026000000000, 0.0128268800000000 ] - [ -0.0054763000000000, 0.0017169200000000, -0.0019942200000000 ] - [ -0.0008600400000000, 0.0127026000000000, 0.0128268800000000 ] - [ -0.0054763000000000, -0.0017169200000000, -0.0019942200000000 ] - [ -0.0006914900000000, -0.0000320400000000, -0.0004469500000000 ] - [ -0.0023718400000000, 0.0000306600000000, -0.0004040900000000 ] - [ -0.0006914900000000, 0.0000320400000000, -0.0004469500000000 ] - [ -0.0023718400000000, -0.0000306600000000, -0.0004040900000000 ] - [ 0.0007580600000000, 0.0000000000000000, 0.0030100300000000 ] - [ 0.0007539300000000, 0.0000000000000000, -0.0019478900000000 ] - [ 0.0011218800000000, 0.0000000000000000, 0.0024063200000000 ] - [ 0.0011159900000000, 0.0000000000000000, -0.0012126800000000 ] - [ 0.0003095600000000, 0.0000000000000000, -0.0027527400000000 ] - [ 0.0000156700000000, 0.0000000000000000, 0.0028868200000000 ] - [ 0.0007866100000000, 0.0000000000000000, -0.0018270700000000 ] - [ 0.0008363100000000, 0.0000000000000000, 0.0018612400000000 ] - [ -0.0051041500000000, -0.0011751300000000, 0.0015562000000000 ] - [ 0.0033809900000000, 0.0102959900000000, -0.0099826800000000 ] - [ -0.0051041500000000, 0.0011751300000000, 0.0015562000000000 ] - [ 0.0033809900000000, -0.0102959900000000, -0.0099826800000000 ] - [ -0.0056607400000000, -0.0006733600000000, -0.0011809800000000 ] - [ 0.0059839000000000, 0.0125431400000000, 0.0113637000000000 ] - [ -0.0056607400000000, 0.0006733600000000, -0.0011809800000000 ] - [ 0.0059839000000000, -0.0125431400000000, 0.0113637000000000 ] - [ 0.0052889500000000, 0.0000000000000000, 0.0005626700000000 ] - [ -0.0038673900000000, 0.0000000000000000, -0.0002842200000000 ] - [ 0.0040353700000000, 0.0000000000000000, 0.0003204400000000 ] - [ -0.0036811800000000, 0.0000000000000000, -0.0002521300000000 ] - [ 0.0032790900000000, -0.0121482600000000, -0.0106221100000000 ] - [ -0.0056459200000000, 0.0012301400000000, 0.0028830600000000 ] - [ 0.0032790900000000, 0.0121482600000000, -0.0106221100000000 ] - [ -0.0056459200000000, -0.0012301400000000, 0.0028830600000000 ] - [ -0.0259981600000000, 0.0000000000000000, -0.0075286700000000 ] - [ -0.0404150200000000, 0.0000000000000000, 0.0033029100000000 ] - [ -0.0050867900000000, 0.0000000000000000, 0.0007292600000000 ] - [ -0.0018653600000000, 0.0000000000000000, -0.0007635900000000 ] - [ -0.0012049200000000, -0.0000077800000000, 0.0002235100000000 ] - [ 0.0026206100000000, 0.0000540600000000, 0.0003941800000000 ] - [ -0.0012049200000000, 0.0000077800000000, 0.0002235100000000 ] - [ 0.0026206100000000, -0.0000540600000000, 0.0003941800000000 ] - [ -0.0156570600000000, 0.0003654000000000, -0.0016582100000000 ] - [ 0.0047990800000000, 0.0000259300000000, -0.0011517500000000 ] - [ -0.0156570600000000, -0.0003654000000000, -0.0016582100000000 ] - [ 0.0047990800000000, -0.0000259300000000, -0.0011517500000000 ] - [ -0.0022082300000000, 0.0000373900000000, 0.0006949100000000 ] - [ -0.0003698500000000, -0.0000083800000000, 0.0009696300000000 ] - [ -0.0022082300000000, -0.0000373900000000, 0.0006949100000000 ] - [ -0.0003698500000000, 0.0000083800000000, 0.0009696300000000 ] - [ -0.0013797700000000, -0.0000934800000000, 0.0024865700000000 ] - [ 0.0008543100000000, 0.0000009300000000, 0.0016533600000000 ] - [ -0.0013797700000000, 0.0000934800000000, 0.0024865700000000 ] - [ 0.0008543100000000, -0.0000009300000000, 0.0016533600000000 ] - [ -0.0151927800000000, -0.0041765200000000, 0.0003508000000000 ] - [ 0.0041701200000000, 0.0000062900000000, 0.0013897400000000 ] - [ -0.0151927800000000, 0.0041765200000000, 0.0003508000000000 ] - [ 0.0041701200000000, -0.0000062900000000, 0.0013897400000000 ] - [ -0.0022344900000000, 0.0000000000000000, -0.0051720800000000 ] - [ 0.0024596000000000, 0.0000000000000000, 0.0015313600000000 ] - [ -0.0015983500000000, 0.0000000000000000, -0.0032783400000000 ] - [ 0.0023209300000000, 0.0000000000000000, 0.0012406000000000 ] - [ -0.0048420000000000, 0.0003104400000000, 0.0028210200000000 ] - [ 0.0018243800000000, -0.0000512400000000, -0.0013660200000000 ] - [ -0.0048420000000000, -0.0003104400000000, 0.0028210200000000 ] - [ 0.0018243800000000, 0.0000512400000000, -0.0013660200000000 ] - [ -0.0017457600000000, 0.0000000000000000, 0.0006244900000000 ] - [ 0.0003239800000000, 0.0000000000000000, 0.0010811000000000 ] - [ -0.0016596400000000, 0.0000000000000000, 0.0007892300000000 ] - [ 0.0002930000000000, 0.0000000000000000, 0.0010517600000000 ] - [ 0.0105438000000000, 0.0000000000000000, -0.0031450700000000 ] - [ 0.0087322100000000, 0.0000000000000000, 0.0054496600000000 ] - [ -0.0009160800000000, 0.0000000000000000, 0.0015705800000000 ] - [ 0.0028348400000000, 0.0000000000000000, 0.0033900200000000 ] - [ 0.0079220200000000, 0.0000000000000000, 0.0149517100000000 ] - [ 0.0055163200000000, 0.0000000000000000, -0.0018529800000000 ] - [ 0.0001172800000000, 0.0000000000000000, 0.0003412000000000 ] - [ 0.0033932100000000, 0.0000000000000000, -0.0000897600000000 ] - [ -0.0023813100000000, 0.0000000000000000, -0.0009591600000000 ] - [ -0.0000903700000000, 0.0000000000000000, -0.0016330800000000 ] - [ -0.0021791800000000, 0.0000000000000000, -0.0009375100000000 ] - [ -0.0002274300000000, 0.0000000000000000, -0.0015284900000000 ] - [ 0.0026849200000000, 0.0006984700000000, -0.0006902800000000 ] - [ 0.0018820100000000, -0.0009688400000000, 0.0031314700000000 ] - [ 0.0026849200000000, -0.0006984700000000, -0.0006902800000000 ] - [ 0.0018820100000000, 0.0009688400000000, 0.0031314700000000 ] - [ 0.0013141100000000, 0.0041413700000000, 0.0011510000000000 ] - [ 0.0035027900000000, -0.0061886200000000, -0.0030504600000000 ] - [ 0.0013141100000000, -0.0041413700000000, 0.0011510000000000 ] - [ 0.0035027900000000, 0.0061886200000000, -0.0030504600000000 ] - [ 0.0012526700000000, 0.0011165100000000, 0.0004396600000000 ] - [ 0.0005510700000000, -0.0006187600000000, -0.0036027500000000 ] - [ 0.0012526700000000, -0.0011165100000000, 0.0004396600000000 ] - [ 0.0005510700000000, 0.0006187600000000, -0.0036027500000000 ] - [ 0.0010628700000000, 0.0000041400000000, -0.0019483100000000 ] - [ 0.0003758800000000, 0.0000125000000000, -0.0001882200000000 ] - [ 0.0010628700000000, -0.0000041400000000, -0.0019483100000000 ] - [ 0.0003758800000000, -0.0000125000000000, -0.0001882200000000 ] - [ 0.0076467400000000, 0.0000000000000000, -0.0025039000000000 ] - [ 0.0039982900000000, 0.0000000000000000, 0.0096708600000000 ] - [ 0.0033292800000000, 0.0000000000000000, -0.0012304400000000 ] - [ -0.0021036300000000, 0.0000000000000000, 0.0013772000000000 ] - [ -0.0001280000000000, -0.0000233200000000, 0.0008716200000000 ] - [ -0.0010684600000000, -0.0000780900000000, -0.0009264000000000 ] - [ -0.0001280000000000, 0.0000233200000000, 0.0008716200000000 ] - [ -0.0010684600000000, 0.0000780900000000, -0.0009264000000000 ] - [ 0.0059418800000000, 0.0000000000000000, 0.0013556800000000 ] - [ -0.0204006800000000, 0.0000000000000000, 0.0022696600000000 ] - [ 0.0029543000000000, 0.0000000000000000, -0.0002589500000000 ] - [ -0.0051589700000000, 0.0000000000000000, -0.0011819300000000 ] - [ 0.0020565100000000, 0.0000000000000000, -0.0034468500000000 ] - [ -0.0031654000000000, 0.0000000000000000, 0.0022716000000000 ] - [ 0.0019035400000000, 0.0000000000000000, -0.0032484700000000 ] - [ -0.0022647500000000, 0.0000000000000000, 0.0006459800000000 ] - [ 0.0018428500000000, 0.0000000000000000, -0.0007981500000000 ] - [ 0.0002314200000000, 0.0000000000000000, -0.0009635700000000 ] - [ 0.0018193300000000, 0.0000000000000000, -0.0007923400000000 ] - [ 0.0003374500000000, 0.0000000000000000, -0.0010012400000000 ] - [ 0.0004937100000000, 0.0000000000000000, 0.0022700400000000 ] - [ -0.0033053600000000, 0.0000000000000000, -0.0044675300000000 ] - [ 0.0004446900000000, 0.0000000000000000, 0.0020935400000000 ] - [ -0.0027061200000000, 0.0000000000000000, -0.0018582400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016570900000000, -0.1351886600000000, -0.0004215700000000 ] - [ 0.0014982000000000, -0.0002308100000000, -0.0005101100000000 ] - [ 0.0015129000000000, 0.0560771500000000, -0.0005047800000000 ] - [ 0.0015026400000000, 0.0002044700000000, -0.0005130900000000 ] - [ 0.0012956600000000, -0.0027640900000000, -0.0000846600000000 ] - [ 0.0012854300000000, -0.0001469500000000, -0.0000831800000000 ] - [ 0.0012932900000000, 0.0027552100000000, -0.0000875100000000 ] - [ 0.0012855800000000, 0.0001470200000000, -0.0000835500000000 ] - [ 0.0159071800000000, 0.0023152300000000, -0.0129793400000000 ] - [ -0.0017088600000000, -0.0000135700000000, 0.0003373600000000 ] - [ -0.0185682500000000, 0.0022775300000000, 0.0128990800000000 ] - [ -0.0008785300000000, -0.0000324600000000, -0.0005190500000000 ] - [ -0.0014755800000000, 0.0000033600000000, -0.0003975600000000 ] - [ -0.0015397800000000, 0.0000004500000000, -0.0005213900000000 ] - [ -0.0015393600000000, 0.0000023200000000, -0.0006283400000000 ] - [ -0.0014780400000000, 0.0000000600000000, -0.0005031500000000 ] - [ 0.0015067300000000, -0.0009517300000000, 0.0005145700000000 ] - [ 0.0015085000000000, -0.0009518500000000, 0.0005086200000000 ] - [ 0.0015078600000000, 0.0009590400000000, 0.0005155600000000 ] - [ 0.0015085900000000, 0.0009587100000000, 0.0005115400000000 ] - [ 0.0012876500000000, -0.0015934500000000, 0.0000831400000000 ] - [ 0.0012862100000000, -0.0005028800000000, 0.0000911100000000 ] - [ 0.0012859300000000, 0.0015822400000000, 0.0000808900000000 ] - [ 0.0012901900000000, 0.0005082400000000, 0.0000857400000000 ] - [ -0.0006678000000000, -0.0000042400000000, 0.0004136400000000 ] - [ -0.0161570900000000, 0.0015697900000000, -0.0124161700000000 ] - [ -0.0019206900000000, -0.0000101400000000, -0.0002494400000000 ] - [ 0.0136691700000000, 0.0014931600000000, 0.0126325600000000 ] - [ -0.0008434900000000, 0.0000114000000000, 0.0003779000000000 ] - [ -0.0140196200000000, 0.0017249900000000, 0.0128555800000000 ] - [ -0.0021852500000000, 0.0000081800000000, 0.0006490800000000 ] - [ 0.0110999000000000, 0.0016241000000000, -0.0118938400000000 ] - [ -0.0006729800000000, -0.0007691300000000, -0.0001876100000000 ] - [ -0.0006837200000000, -0.0000445300000000, -0.0001902600000000 ] - [ -0.0006743100000000, 0.0007701100000000, -0.0001893700000000 ] - [ -0.0006831600000000, 0.0000426400000000, -0.0001894700000000 ] - [ 0.0213455600000000, 0.0007661100000000, 0.0139948200000000 ] - [ 0.0001656800000000, 0.0000127100000000, -0.0002943900000000 ] - [ -0.0200883400000000, 0.0007252700000000, -0.0144679300000000 ] - [ 0.0011780200000000, -0.0000013200000000, -0.0000712400000000 ] - [ -0.0006565000000000, -0.0027637200000000, 0.0002003600000000 ] - [ -0.0007868500000000, -0.0034804900000000, 0.0001945000000000 ] - [ -0.0007052500000000, 0.0025729500000000, 0.0001819900000000 ] - [ -0.0006421400000000, 0.0016244900000000, 0.0001850700000000 ] - [ 0.0007875200000000, -0.0000002100000000, 0.0002113200000000 ] - [ 0.0005730100000000, -0.0000002300000000, 0.0001918800000000 ] - [ 0.0005642500000000, -0.0000006200000000, 0.0001664200000000 ] - [ 0.0007937300000000, -0.0000005200000000, 0.0001862000000000 ] - [ 0.0005639100000000, 0.0068734200000000, 0.0021856500000000 ] - [ 0.0012142400000000, -0.0000055000000000, -0.0013349700000000 ] - [ 0.0018315700000000, 0.0079849300000000, -0.0039344000000000 ] - [ 0.0012061700000000, -0.0000004700000000, -0.0010774000000000 ] - [ -0.0011149100000000, 0.0000053000000000, 0.0009739600000000 ] - [ -0.0011520700000000, -0.0000004700000000, 0.0008497200000000 ] - [ -0.0011678900000000, 0.0000059100000000, 0.0007675600000000 ] - [ -0.0011259500000000, 0.0000006900000000, 0.0008938500000000 ] - [ -0.0000173300000000, 0.0000030900000000, 0.0018753800000000 ] - [ -0.0001961700000000, 0.0000002900000000, 0.0020691700000000 ] - [ -0.0003383500000000, 0.0000044300000000, 0.0022700500000000 ] - [ -0.0001524200000000, -0.0000002200000000, 0.0020710900000000 ] - [ -0.0016658600000000, 0.0120723300000000, 0.0013990800000000 ] - [ 0.0006872500000000, -0.0000094300000000, 0.0011360700000000 ] - [ 0.0028110900000000, 0.0133344500000000, -0.0001322600000000 ] - [ 0.0006429100000000, -0.0000047100000000, 0.0009284100000000 ] - [ 0.0006848900000000, 0.0031783300000000, -0.0000336700000000 ] - [ 0.0006865300000000, 0.0003085500000000, -0.0000264000000000 ] - [ 0.0006798500000000, -0.0030760400000000, -0.0000321900000000 ] - [ 0.0006866500000000, -0.0003189800000000, -0.0000274700000000 ] - [ -0.0008887700000000, 0.0000186800000000, -0.0057683000000000 ] - [ -0.0005195000000000, -0.0000008700000000, -0.0001360100000000 ] - [ -0.0004885300000000, 0.0000115200000000, 0.0057358600000000 ] - [ -0.0008432000000000, -0.0000004200000000, 0.0000702300000000 ] - [ -0.0006621900000000, 0.0000121000000000, 0.0010331900000000 ] - [ -0.0006595200000000, 0.0000419700000000, 0.0010334400000000 ] - [ -0.0006615600000000, -0.0000115200000000, 0.0010330500000000 ] - [ -0.0006598700000000, -0.0000426400000000, 0.0010325100000000 ] - [ 0.0001798000000000, 0.0141151300000000, 0.0020822400000000 ] - [ 0.0002047100000000, 0.0000277800000000, 0.0020809200000000 ] - [ 0.0001990800000000, -0.0069557700000000, 0.0020640100000000 ] - [ 0.0001724300000000, -0.0001340800000000, 0.0020702300000000 ] - [ 0.0011390400000000, 0.0115559200000000, 0.0008508300000000 ] - [ 0.0011516500000000, 0.0003401300000000, 0.0008626300000000 ] - [ 0.0011433600000000, -0.0087395900000000, 0.0008845200000000 ] - [ 0.0011397600000000, -0.0003511300000000, 0.0008713400000000 ] - [ -0.0012059600000000, 0.0004260700000000, -0.0012071600000000 ] - [ -0.0012032800000000, 0.0000660700000000, -0.0012082200000000 ] - [ -0.0012050100000000, -0.0004330700000000, -0.0012057900000000 ] - [ -0.0012047000000000, -0.0000653300000000, -0.0012075300000000 ] - [ -0.0013283900000000, -0.0000114300000000, 0.0033658800000000 ] - [ 0.0042366300000000, 0.0000461300000000, 0.0026209200000000 ] - [ 0.0037562600000000, -0.0000082900000000, -0.0009615900000000 ] - [ -0.0018407900000000, 0.0000592400000000, -0.0002025400000000 ] - [ -0.0027272900000000, -0.0000249800000000, -0.0002331000000000 ] - [ -0.0009692200000000, 0.0001966000000000, -0.0010185300000000 ] - [ 0.0004596700000000, -0.0000054200000000, -0.0015119100000000 ] - [ -0.0013004400000000, 0.0002560100000000, -0.0007275500000000 ] - [ -0.0036257100000000, 0.0001112300000000, -0.0047217800000000 ] - [ 0.0009885000000000, -0.0000010300000000, -0.0025028500000000 ] - [ 0.0032950300000000, 0.0001209800000000, 0.0005957800000000 ] - [ -0.0013441200000000, 0.0000066400000000, -0.0016445200000000 ] - [ 0.0006892900000000, 0.0000003900000000, -0.0008945300000000 ] - [ 0.0006611600000000, 0.0000015200000000, -0.0009536700000000 ] - [ 0.0006329100000000, 0.0000000900000000, -0.0011741100000000 ] - [ 0.0006580000000000, 0.0000032700000000, -0.0011096100000000 ] - [ 0.0006828300000000, 0.0000110200000000, 0.0000312100000000 ] - [ 0.0007569200000000, 0.0152837600000000, 0.0000825000000000 ] - [ 0.0006921900000000, -0.0001455300000000, 0.0000280200000000 ] - [ 0.0006598600000000, -0.0062520100000000, 0.0000254100000000 ] - [ -0.0007308300000000, 0.0000007200000000, -0.0001342700000000 ] - [ -0.0006681700000000, 0.0000007900000000, 0.0000380000000000 ] - [ -0.0006359600000000, 0.0000009400000000, 0.0001982700000000 ] - [ -0.0007036900000000, 0.0000022100000000, 0.0000188400000000 ] - [ -0.0006587400000000, 0.0005190500000000, -0.0010357600000000 ] - [ -0.0006401400000000, 0.0160608700000000, -0.0010608000000000 ] - [ -0.0006531400000000, -0.0005173200000000, -0.0010309200000000 ] - [ -0.0006918600000000, -0.0074885800000000, -0.0010140800000000 ] - [ 0.0001789000000000, 0.0002858700000000, -0.0020717700000000 ] - [ 0.0001690400000000, 0.0031052500000000, -0.0020654000000000 ] - [ 0.0001785200000000, -0.0002947200000000, -0.0020717800000000 ] - [ 0.0001755600000000, -0.0029682800000000, -0.0020683400000000 ] - [ 0.0011405900000000, 0.0000569400000000, -0.0008711400000000 ] - [ 0.0011388400000000, 0.0000887200000000, -0.0008705200000000 ] - [ 0.0011408500000000, -0.0000565800000000, -0.0008710000000000 ] - [ 0.0011388300000000, -0.0000910700000000, -0.0008710800000000 ] - [ -0.0012027600000000, 0.0003694500000000, 0.0012072600000000 ] - [ -0.0012119700000000, 0.0023186400000000, 0.0011927000000000 ] - [ -0.0012018100000000, -0.0003763400000000, 0.0012078600000000 ] - [ -0.0012080800000000, -0.0021869400000000, 0.0012053600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0240749400000000, 0.0000000000000000, -0.1225398400000000 ] - [ 0.0010488900000000, 0.0000000000000000, -0.0030475500000000 ] - [ 0.0008168200000000, 0.0000000000000000, -0.0335930300000000 ] - [ 0.0013994900000000, 0.0000000000000000, -0.0028911000000000 ] - [ 0.0026666900000000, 0.0000000000000000, 0.0069359200000000 ] - [ 0.0014124100000000, 0.0000000000000000, 0.0012132000000000 ] - [ 0.0021660200000000, 0.0000000000000000, 0.0059282200000000 ] - [ 0.0014440700000000, 0.0000000000000000, 0.0012457200000000 ] - [ -0.0175377900000000, -0.0099608400000000, 0.0096894700000000 ] - [ 0.0011613700000000, -0.0002516500000000, -0.0020544900000000 ] - [ -0.0175377900000000, 0.0099608400000000, 0.0096894700000000 ] - [ 0.0011613700000000, 0.0002516500000000, -0.0020544900000000 ] - [ -0.0014418500000000, -0.0001173400000000, 0.0040503800000000 ] - [ -0.0013940800000000, 0.0000085100000000, 0.0019802200000000 ] - [ -0.0014418500000000, 0.0001173400000000, 0.0040503800000000 ] - [ -0.0013940800000000, -0.0000085100000000, 0.0019802200000000 ] - [ -0.0009636300000000, 0.0000000000000000, 0.0039483000000000 ] - [ 0.0040081200000000, 0.0000000000000000, 0.0039485500000000 ] - [ -0.0002193600000000, 0.0000000000000000, 0.0035299200000000 ] - [ 0.0033991800000000, 0.0000000000000000, 0.0035300300000000 ] - [ 0.0030559500000000, 0.0000000000000000, 0.0037013800000000 ] - [ -0.0020914200000000, 0.0000000000000000, 0.0041975700000000 ] - [ 0.0027618800000000, 0.0000000000000000, 0.0031980500000000 ] - [ -0.0013485400000000, 0.0000000000000000, 0.0034277000000000 ] - [ -0.0037452900000000, -0.0004725000000000, -0.0013648200000000 ] - [ 0.0132161700000000, -0.0086146000000000, 0.0117337500000000 ] - [ -0.0037452900000000, 0.0004725000000000, -0.0013648200000000 ] - [ 0.0132161700000000, 0.0086146000000000, 0.0117337500000000 ] - [ 0.0001820600000000, -0.0001356600000000, -0.0010559300000000 ] - [ -0.0123120500000000, 0.0122969500000000, 0.0146570800000000 ] - [ 0.0001820600000000, 0.0001356600000000, -0.0010559300000000 ] - [ -0.0123120500000000, -0.0122969500000000, 0.0146570800000000 ] - [ -0.0007949300000000, 0.0000000000000000, 0.0086998300000000 ] - [ -0.0007208800000000, 0.0000000000000000, 0.0013415100000000 ] - [ -0.0009861300000000, 0.0000000000000000, 0.0064070900000000 ] - [ -0.0007044500000000, 0.0000000000000000, 0.0013157200000000 ] - [ 0.0171206000000000, 0.0085979600000000, 0.0094461500000000 ] - [ -0.0020678900000000, 0.0001052000000000, -0.0014621000000000 ] - [ 0.0171206000000000, -0.0085979600000000, 0.0094461500000000 ] - [ -0.0020678900000000, -0.0001052000000000, -0.0014621000000000 ] - [ -0.0033338100000000, 0.0000000000000000, -0.0178906000000000 ] - [ -0.0095627400000000, 0.0000000000000000, -0.0272631900000000 ] - [ -0.0004933500000000, 0.0000000000000000, -0.0087064000000000 ] - [ -0.0012146800000000, 0.0000000000000000, -0.0099718000000000 ] - [ 0.0004581300000000, -0.0000176400000000, 0.0032045000000000 ] - [ 0.0006681600000000, -0.0001669800000000, 0.0057421200000000 ] - [ 0.0004581300000000, 0.0000176400000000, 0.0032045000000000 ] - [ 0.0006681600000000, 0.0001669800000000, 0.0057421200000000 ] - [ 0.0008061200000000, 0.0018131100000000, 0.0134901100000000 ] - [ 0.0013954200000000, 0.0001260300000000, 0.0002202300000000 ] - [ 0.0008061200000000, -0.0018131100000000, 0.0134901100000000 ] - [ 0.0013954200000000, -0.0001260300000000, 0.0002202300000000 ] - [ -0.0016537100000000, 0.0004091100000000, -0.0018999100000000 ] - [ -0.0013684700000000, 0.0000178500000000, 0.0001108300000000 ] - [ -0.0016537100000000, -0.0004091100000000, -0.0018999100000000 ] - [ -0.0013684700000000, -0.0000178500000000, 0.0001108300000000 ] - [ 0.0007529700000000, -0.0000319700000000, -0.0016657900000000 ] - [ 0.0001213900000000, -0.0000050200000000, 0.0008919400000000 ] - [ 0.0007529700000000, 0.0000319700000000, -0.0016657900000000 ] - [ 0.0001213900000000, 0.0000050200000000, 0.0008919400000000 ] - [ -0.0013961300000000, 0.0027809600000000, 0.0178773300000000 ] - [ 0.0012506200000000, 0.0000851000000000, 0.0024089300000000 ] - [ -0.0013961300000000, -0.0027809600000000, 0.0178773300000000 ] - [ 0.0012506200000000, -0.0000851000000000, 0.0024089300000000 ] - [ 0.0022176700000000, 0.0000000000000000, -0.0060596600000000 ] - [ -0.0001356100000000, 0.0000000000000000, -0.0001062000000000 ] - [ 0.0014640400000000, 0.0000000000000000, -0.0038642600000000 ] - [ -0.0001033300000000, 0.0000000000000000, -0.0001461600000000 ] - [ -0.0011407400000000, -0.0007848900000000, -0.0049337600000000 ] - [ -0.0002085600000000, 0.0000190600000000, -0.0002874300000000 ] - [ -0.0011407400000000, 0.0007848900000000, -0.0049337600000000 ] - [ -0.0002085600000000, -0.0000190600000000, -0.0002874300000000 ] - [ 0.0007749600000000, 0.0000000000000000, -0.0026636300000000 ] - [ -0.0010546500000000, 0.0000000000000000, -0.0004559800000000 ] - [ 0.0005066900000000, 0.0000000000000000, -0.0020302000000000 ] - [ -0.0009942000000000, 0.0000000000000000, -0.0003758700000000 ] - [ 0.0165030700000000, 0.0000000000000000, 0.0125628300000000 ] - [ 0.0007341000000000, 0.0000000000000000, 0.0064410900000000 ] - [ 0.0047165000000000, 0.0000000000000000, 0.0085149900000000 ] - [ 0.0005796100000000, 0.0000000000000000, 0.0045650800000000 ] - [ -0.0128964400000000, 0.0000000000000000, -0.0009312100000000 ] - [ 0.0012675000000000, 0.0000000000000000, 0.0023893800000000 ] - [ -0.0049691600000000, 0.0000000000000000, 0.0035617800000000 ] - [ 0.0013248100000000, 0.0000000000000000, 0.0017624300000000 ] - [ -0.0022896800000000, 0.0000000000000000, -0.0043728000000000 ] - [ -0.0003102000000000, 0.0000000000000000, -0.0030236600000000 ] - [ -0.0021393900000000, 0.0000000000000000, -0.0042026300000000 ] - [ -0.0004612900000000, 0.0000000000000000, -0.0028904500000000 ] - [ 0.0053974900000000, 0.0004746600000000, -0.0010492700000000 ] - [ -0.0031999100000000, 0.0004420000000000, -0.0006541700000000 ] - [ 0.0053974900000000, -0.0004746600000000, -0.0010492700000000 ] - [ -0.0031999100000000, -0.0004420000000000, -0.0006541700000000 ] - [ -0.0039601500000000, 0.0002864100000000, 0.0040390600000000 ] - [ 0.0018551600000000, -0.0016276000000000, 0.0023645100000000 ] - [ -0.0039601500000000, -0.0002864100000000, 0.0040390600000000 ] - [ 0.0018551600000000, 0.0016276000000000, 0.0023645100000000 ] - [ -0.0049023200000000, -0.0005807900000000, -0.0053814300000000 ] - [ 0.0027107600000000, -0.0004154900000000, -0.0026581600000000 ] - [ -0.0049023200000000, 0.0005807900000000, -0.0053814300000000 ] - [ 0.0027107600000000, 0.0004154900000000, -0.0026581600000000 ] - [ 0.0013626100000000, 0.0000772600000000, -0.0033007400000000 ] - [ 0.0007882200000000, 0.0000578000000000, -0.0033066900000000 ] - [ 0.0013626100000000, -0.0000772600000000, -0.0033007400000000 ] - [ 0.0007882200000000, -0.0000578000000000, -0.0033066900000000 ] - [ 0.0021703300000000, 0.0000000000000000, 0.0025266200000000 ] - [ -0.0138153800000000, 0.0000000000000000, 0.0163891100000000 ] - [ 0.0005846300000000, 0.0000000000000000, 0.0023437800000000 ] - [ -0.0044598600000000, 0.0000000000000000, 0.0062447100000000 ] - [ -0.0014930800000000, 0.0000009000000000, -0.0023400600000000 ] - [ -0.0009604800000000, -0.0000678000000000, -0.0026722400000000 ] - [ -0.0014930800000000, -0.0000009000000000, -0.0023400600000000 ] - [ -0.0009604800000000, 0.0000678000000000, -0.0026722400000000 ] - [ 0.0004291100000000, 0.0000000000000000, 0.0015318100000000 ] - [ 0.0000169700000000, 0.0000000000000000, 0.0221510900000000 ] - [ -0.0006427700000000, 0.0000000000000000, 0.0005057100000000 ] - [ 0.0039232400000000, 0.0000000000000000, 0.0045001900000000 ] - [ 0.0011402600000000, 0.0000000000000000, -0.0023952600000000 ] - [ -0.0010947200000000, 0.0000000000000000, -0.0073394100000000 ] - [ 0.0010691900000000, 0.0000000000000000, -0.0023614300000000 ] - [ -0.0003204800000000, 0.0000000000000000, -0.0056328800000000 ] - [ 0.0011878800000000, 0.0000000000000000, -0.0018449000000000 ] - [ 0.0002729600000000, 0.0000000000000000, -0.0036438900000000 ] - [ 0.0011833100000000, 0.0000000000000000, -0.0018164300000000 ] - [ 0.0004212400000000, 0.0000000000000000, -0.0031933200000000 ] - [ -0.0023163600000000, 0.0000000000000000, 0.0011853100000000 ] - [ 0.0005902500000000, 0.0000000000000000, -0.0045902000000000 ] - [ -0.0022897700000000, 0.0000000000000000, 0.0011331000000000 ] - [ 0.0004649600000000, 0.0000000000000000, -0.0026730100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0219181600000000, 0.0000000000000000, 0.1218418800000000 ] - [ 0.0019632500000000, 0.0000000000000000, 0.0020248700000000 ] - [ 0.0021939300000000, 0.0000000000000000, 0.0325646500000000 ] - [ 0.0016127700000000, 0.0000000000000000, 0.0018656300000000 ] - [ -0.0000955000000000, 0.0000000000000000, -0.0071189800000000 ] - [ 0.0011712900000000, 0.0000000000000000, -0.0013757300000000 ] - [ 0.0004148100000000, 0.0000000000000000, -0.0060968800000000 ] - [ 0.0011387200000000, 0.0000000000000000, -0.0014089300000000 ] - [ 0.0148405700000000, 0.0098726300000000, -0.0098486700000000 ] - [ -0.0037442800000000, 0.0002566600000000, 0.0018746000000000 ] - [ 0.0148405700000000, -0.0098726300000000, -0.0098486700000000 ] - [ -0.0037442800000000, -0.0002566600000000, 0.0018746000000000 ] - [ -0.0015746700000000, 0.0001136400000000, -0.0050751700000000 ] - [ -0.0016138000000000, -0.0000095000000000, -0.0030072500000000 ] - [ -0.0015746700000000, -0.0001136400000000, -0.0050751700000000 ] - [ -0.0016138000000000, 0.0000095000000000, -0.0030072500000000 ] - [ 0.0039552000000000, 0.0000000000000000, -0.0029245500000000 ] - [ -0.0009806600000000, 0.0000000000000000, -0.0029242700000000 ] - [ 0.0032279200000000, 0.0000000000000000, -0.0025092200000000 ] - [ -0.0003845100000000, 0.0000000000000000, -0.0025090500000000 ] - [ -0.0004813500000000, 0.0000000000000000, -0.0035277700000000 ] - [ 0.0046875000000000, 0.0000000000000000, -0.0040296600000000 ] - [ -0.0001867600000000, 0.0000000000000000, -0.0030248200000000 ] - [ 0.0039341800000000, 0.0000000000000000, -0.0032558300000000 ] - [ 0.0011651800000000, 0.0004770700000000, 0.0015202500000000 ] - [ -0.0156871600000000, 0.0085043800000000, -0.0115166900000000 ] - [ 0.0011651800000000, -0.0004770700000000, 0.0015202500000000 ] - [ -0.0156871600000000, -0.0085043800000000, -0.0115166900000000 ] - [ -0.0031927900000000, 0.0001360600000000, 0.0020911800000000 ] - [ 0.0094017700000000, -0.0124540000000000, -0.0137282200000000 ] - [ -0.0031927900000000, -0.0001360600000000, 0.0020911800000000 ] - [ 0.0094017700000000, 0.0124540000000000, -0.0137282200000000 ] - [ -0.0005573100000000, 0.0000000000000000, -0.0090276300000000 ] - [ -0.0006307400000000, 0.0000000000000000, -0.0017152400000000 ] - [ -0.0003698000000000, 0.0000000000000000, -0.0067840600000000 ] - [ -0.0006477400000000, 0.0000000000000000, -0.0016889400000000 ] - [ -0.0158170100000000, -0.0086781300000000, -0.0098079900000000 ] - [ 0.0034231700000000, -0.0001019800000000, 0.0011067900000000 ] - [ -0.0158170100000000, 0.0086781300000000, -0.0098079900000000 ] - [ 0.0034231700000000, 0.0001019800000000, 0.0011067900000000 ] - [ 0.0020515600000000, 0.0000000000000000, 0.0183314000000000 ] - [ 0.0081261400000000, 0.0000000000000000, 0.0277038300000000 ] - [ -0.0008525300000000, 0.0000000000000000, 0.0090734500000000 ] - [ -0.0001472600000000, 0.0000000000000000, 0.0103450700000000 ] - [ 0.0008917000000000, 0.0000173500000000, -0.0028368300000000 ] - [ 0.0006914000000000, 0.0001630000000000, -0.0053738500000000 ] - [ 0.0008917000000000, -0.0000173500000000, -0.0028368300000000 ] - [ 0.0006914000000000, -0.0001630000000000, -0.0053738500000000 ] - [ 0.0016013800000000, -0.0023636900000000, -0.0154964800000000 ] - [ 0.0010172700000000, -0.0001281700000000, -0.0026371800000000 ] - [ 0.0016013800000000, 0.0023636900000000, -0.0154964800000000 ] - [ 0.0010172700000000, 0.0001281700000000, -0.0026371800000000 ] - [ -0.0006271700000000, -0.0004007600000000, 0.0036362400000000 ] - [ -0.0009121300000000, -0.0000176800000000, 0.0016297200000000 ] - [ -0.0006271700000000, 0.0004007600000000, 0.0036362400000000 ] - [ -0.0009121300000000, 0.0000176800000000, 0.0016297200000000 ] - [ -0.0011207000000000, 0.0000331800000000, 0.0058215300000000 ] - [ -0.0004888000000000, 0.0000052800000000, 0.0032607800000000 ] - [ -0.0011207000000000, -0.0000331800000000, 0.0058215300000000 ] - [ -0.0004888000000000, -0.0000052800000000, 0.0032607800000000 ] - [ 0.0026475800000000, -0.0033681300000000, -0.0162552500000000 ] - [ 0.0000784900000000, -0.0000867700000000, -0.0003432000000000 ] - [ 0.0026475800000000, 0.0033681300000000, -0.0162552500000000 ] - [ 0.0000784900000000, 0.0000867700000000, -0.0003432000000000 ] - [ -0.0008280000000000, 0.0000000000000000, 0.0059644100000000 ] - [ 0.0014937100000000, 0.0000000000000000, 0.0000496000000000 ] - [ -0.0001021100000000, 0.0000000000000000, 0.0038136200000000 ] - [ 0.0014616600000000, 0.0000000000000000, 0.0000890700000000 ] - [ -0.0002081300000000, 0.0007981900000000, 0.0048666300000000 ] - [ -0.0011495500000000, -0.0000191000000000, 0.0002203400000000 ] - [ -0.0002081300000000, -0.0007981900000000, 0.0048666300000000 ] - [ -0.0011495500000000, 0.0000191000000000, 0.0002203400000000 ] - [ -0.0020972300000000, 0.0000000000000000, 0.0047220900000000 ] - [ -0.0002796200000000, 0.0000000000000000, 0.0025256800000000 ] - [ -0.0018341500000000, 0.0000000000000000, 0.0041013500000000 ] - [ -0.0003384800000000, 0.0000000000000000, 0.0024465100000000 ] - [ -0.0162883700000000, 0.0000000000000000, -0.0082215100000000 ] - [ -0.0003455900000000, 0.0000000000000000, -0.0022941400000000 ] - [ -0.0043494700000000, 0.0000000000000000, -0.0043506100000000 ] - [ -0.0002089800000000, 0.0000000000000000, -0.0004086700000000 ] - [ 0.0152660500000000, 0.0000000000000000, 0.0026113400000000 ] - [ 0.0010188000000000, 0.0000000000000000, -0.0006551500000000 ] - [ 0.0072335000000000, 0.0000000000000000, -0.0018289000000000 ] - [ 0.0009570400000000, 0.0000000000000000, -0.0000273200000000 ] - [ -0.0001165600000000, 0.0000000000000000, 0.0019521100000000 ] - [ -0.0021087600000000, 0.0000000000000000, 0.0006059200000000 ] - [ -0.0002692100000000, 0.0000000000000000, 0.0017815600000000 ] - [ -0.0019547700000000, 0.0000000000000000, 0.0004695700000000 ] - [ -0.0029758700000000, -0.0004731100000000, 0.0034764700000000 ] - [ 0.0056040000000000, -0.0004416500000000, 0.0030813400000000 ] - [ -0.0029758700000000, 0.0004731100000000, 0.0034764700000000 ] - [ 0.0056040000000000, 0.0004416500000000, 0.0030813400000000 ] - [ 0.0016836300000000, -0.0002885200000000, -0.0057927500000000 ] - [ -0.0041400800000000, 0.0016243300000000, -0.0041105600000000 ] - [ 0.0016836300000000, 0.0002885200000000, -0.0057927500000000 ] - [ -0.0041400800000000, -0.0016243300000000, -0.0041105600000000 ] - [ 0.0045369600000000, 0.0005807600000000, 0.0012210700000000 ] - [ -0.0030859200000000, 0.0004170600000000, -0.0015020400000000 ] - [ 0.0045369600000000, -0.0005807600000000, 0.0012210700000000 ] - [ -0.0030859200000000, -0.0004170600000000, -0.0015020400000000 ] - [ -0.0000296500000000, -0.0000754600000000, 0.0012327500000000 ] - [ 0.0005378200000000, -0.0000563700000000, 0.0012397100000000 ] - [ -0.0000296500000000, 0.0000754600000000, 0.0012327500000000 ] - [ 0.0005378200000000, 0.0000563700000000, 0.0012397100000000 ] - [ -0.0008349800000000, 0.0000000000000000, -0.0024621100000000 ] - [ 0.0154145200000000, 0.0000000000000000, -0.0160709100000000 ] - [ 0.0007711400000000, 0.0000000000000000, -0.0022777100000000 ] - [ 0.0058209900000000, 0.0000000000000000, -0.0061722600000000 ] - [ 0.0001365900000000, -0.0000007200000000, 0.0024006500000000 ] - [ -0.0004017700000000, 0.0000693300000000, 0.0027332500000000 ] - [ 0.0001365900000000, 0.0000007200000000, 0.0024006500000000 ] - [ -0.0004017700000000, -0.0000693300000000, 0.0027332500000000 ] - [ -0.0017652300000000, 0.0000000000000000, -0.0036089800000000 ] - [ -0.0005674500000000, 0.0000000000000000, -0.0248651300000000 ] - [ -0.0006904500000000, 0.0000000000000000, -0.0025775600000000 ] - [ -0.0052453500000000, 0.0000000000000000, -0.0065892300000000 ] - [ -0.0007722900000000, 0.0000000000000000, -0.0017531700000000 ] - [ 0.0014376000000000, 0.0000000000000000, 0.0031587700000000 ] - [ -0.0007016100000000, 0.0000000000000000, -0.0017882200000000 ] - [ 0.0006857300000000, 0.0000000000000000, 0.0014855100000000 ] - [ 0.0010944000000000, 0.0000000000000000, 0.0001067700000000 ] - [ 0.0020039400000000, 0.0000000000000000, 0.0018983300000000 ] - [ 0.0010987700000000, 0.0000000000000000, 0.0000787800000000 ] - [ 0.0018582400000000, 0.0000000000000000, 0.0014559700000000 ] - [ -0.0000951700000000, 0.0000000000000000, 0.0012298100000000 ] - [ -0.0030181600000000, 0.0000000000000000, 0.0070385900000000 ] - [ -0.0001219500000000, 0.0000000000000000, 0.0012826700000000 ] - [ -0.0028831300000000, 0.0000000000000000, 0.0050919600000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023208400000000, 0.0000000000000000, 0.0008648700000000 ] - [ 0.0036391100000000, 0.0000000000000000, -0.0003864900000000 ] - [ -0.0014157200000000, 0.0000000000000000, 0.0003588400000000 ] - [ 0.0035226100000000, 0.0000000000000000, -0.0003547400000000 ] - [ -0.1794651000000000, 0.0000000000000000, -0.0623928400000000 ] - [ 0.0080432400000000, 0.0000000000000000, 0.0012101700000000 ] - [ -0.0117138500000000, 0.0000000000000000, 0.0007748300000000 ] - [ 0.0064014900000000, 0.0000000000000000, 0.0001595900000000 ] - [ -0.0026981300000000, 0.0001359900000000, 0.0006107900000000 ] - [ -0.0001019200000000, -0.0000579700000000, 0.0003800700000000 ] - [ -0.0026981300000000, -0.0001359900000000, 0.0006107900000000 ] - [ -0.0001019200000000, 0.0000579700000000, 0.0003800700000000 ] - [ -0.0018744000000000, 0.0171861500000000, 0.0156326500000000 ] - [ 0.0026727800000000, -0.0004149400000000, -0.0029752800000000 ] - [ -0.0018744000000000, -0.0171861500000000, 0.0156326500000000 ] - [ 0.0026727800000000, 0.0004149400000000, -0.0029752800000000 ] - [ 0.0027833900000000, 0.0000000000000000, 0.0038966000000000 ] - [ 0.0024858800000000, 0.0000000000000000, -0.0012570800000000 ] - [ 0.0019648300000000, 0.0000000000000000, 0.0031496800000000 ] - [ 0.0020095700000000, 0.0000000000000000, -0.0009625900000000 ] - [ 0.0331324500000000, 0.0000000000000000, -0.0114297700000000 ] - [ 0.0334553200000000, 0.0000000000000000, -0.0054950700000000 ] - [ 0.0038795200000000, 0.0000000000000000, -0.0014274600000000 ] - [ 0.0038546100000000, 0.0000000000000000, 0.0005583000000000 ] - [ -0.0000991200000000, 0.0000611800000000, 0.0006436600000000 ] - [ -0.0022248600000000, -0.0001517800000000, 0.0006163800000000 ] - [ -0.0000991200000000, -0.0000611800000000, 0.0006436600000000 ] - [ -0.0022248600000000, 0.0001517800000000, 0.0006163800000000 ] - [ 0.0023009300000000, 0.0006236100000000, -0.0019348000000000 ] - [ -0.0062455000000000, -0.0149339300000000, 0.0149846600000000 ] - [ 0.0023009300000000, -0.0006236100000000, -0.0019348000000000 ] - [ -0.0062455000000000, 0.0149339300000000, 0.0149846600000000 ] - [ -0.0091302000000000, 0.0000000000000000, 0.0006361400000000 ] - [ 0.0030548800000000, 0.0000000000000000, 0.0002080400000000 ] - [ -0.0063568300000000, 0.0000000000000000, 0.0003988500000000 ] - [ 0.0028874500000000, 0.0000000000000000, 0.0002374400000000 ] - [ -0.0030863600000000, 0.0037431200000000, -0.0098705400000000 ] - [ 0.0070745900000000, -0.0000861500000000, 0.0022116900000000 ] - [ -0.0030863600000000, -0.0037431200000000, -0.0098705400000000 ] - [ 0.0070745900000000, 0.0000861500000000, 0.0022116900000000 ] - [ 0.0002858100000000, 0.0000000000000000, -0.0018407100000000 ] - [ 0.0019061800000000, 0.0000000000000000, 0.0036279200000000 ] - [ -0.0003415700000000, 0.0000000000000000, -0.0012948700000000 ] - [ 0.0008736600000000, 0.0000000000000000, 0.0028594100000000 ] - [ 0.0071533300000000, 0.0000688300000000, 0.0027261800000000 ] - [ -0.0020806800000000, -0.0060191500000000, -0.0106872300000000 ] - [ 0.0071533300000000, -0.0000688300000000, 0.0027261800000000 ] - [ -0.0020806800000000, 0.0060191500000000, -0.0106872300000000 ] - [ 0.0024508100000000, 0.0000399800000000, -0.0016395200000000 ] - [ 0.0000835100000000, -0.0000015300000000, -0.0014559600000000 ] - [ 0.0024508100000000, -0.0000399800000000, -0.0016395200000000 ] - [ 0.0000835100000000, 0.0000015300000000, -0.0014559600000000 ] - [ 0.0019560900000000, 0.0000055100000000, 0.0021802100000000 ] - [ -0.0029579000000000, -0.0000089000000000, 0.0001983200000000 ] - [ 0.0019560900000000, -0.0000055100000000, 0.0021802100000000 ] - [ -0.0029579000000000, 0.0000089000000000, 0.0001983200000000 ] - [ 0.0163168300000000, -0.0036173900000000, 0.0007450800000000 ] - [ -0.0038367500000000, 0.0001310100000000, 0.0028784300000000 ] - [ 0.0163168300000000, 0.0036173900000000, 0.0007450800000000 ] - [ -0.0038367500000000, -0.0001310100000000, 0.0028784300000000 ] - [ 0.0057122900000000, 0.0002913600000000, 0.0018334400000000 ] - [ -0.0021566500000000, 0.0000096600000000, 0.0006542700000000 ] - [ 0.0057122900000000, -0.0002913600000000, 0.0018334400000000 ] - [ -0.0021566500000000, -0.0000096600000000, 0.0006542700000000 ] - [ 0.0021291700000000, 0.0000000000000000, -0.0007898200000000 ] - [ -0.0005265600000000, 0.0000000000000000, -0.0005103200000000 ] - [ 0.0019058400000000, 0.0000000000000000, -0.0004063800000000 ] - [ -0.0004646800000000, 0.0000000000000000, -0.0005208000000000 ] - [ 0.0146599400000000, 0.0025662500000000, -0.0002363400000000 ] - [ -0.0038805600000000, -0.0001861700000000, 0.0007012300000000 ] - [ 0.0146599400000000, -0.0025662500000000, -0.0002363400000000 ] - [ -0.0038805600000000, 0.0001861700000000, 0.0007012300000000 ] - [ 0.0022561100000000, 0.0000000000000000, -0.0074278600000000 ] - [ -0.0024001700000000, 0.0000000000000000, 0.0024979400000000 ] - [ 0.0024495000000000, 0.0000000000000000, -0.0035373300000000 ] - [ -0.0024058500000000, 0.0000000000000000, 0.0023225400000000 ] - [ 0.0011686200000000, 0.0000000000000000, 0.0025712900000000 ] - [ -0.0012331000000000, 0.0000000000000000, 0.0009260400000000 ] - [ 0.0010822500000000, 0.0000000000000000, 0.0023379600000000 ] - [ -0.0010062100000000, 0.0000000000000000, 0.0011152900000000 ] - [ 0.0014307400000000, 0.0000000000000000, 0.0042342700000000 ] - [ -0.0000908700000000, 0.0000000000000000, 0.0000811400000000 ] - [ 0.0020243000000000, 0.0000000000000000, 0.0025124800000000 ] - [ 0.0000170400000000, 0.0000000000000000, -0.0000471800000000 ] - [ 0.0485135800000000, 0.0000000000000000, 0.0208741300000000 ] - [ -0.0086088600000000, 0.0000000000000000, 0.0019125700000000 ] - [ 0.0028043400000000, 0.0000000000000000, -0.0004540300000000 ] - [ -0.0052803900000000, 0.0000000000000000, -0.0009006500000000 ] - [ 0.0012105200000000, -0.0000930000000000, -0.0000925300000000 ] - [ 0.0010608500000000, 0.0000398100000000, 0.0017205000000000 ] - [ 0.0012105200000000, 0.0000930000000000, -0.0000925300000000 ] - [ 0.0010608500000000, -0.0000398100000000, 0.0017205000000000 ] - [ -0.0013933900000000, -0.0001744000000000, 0.0002077700000000 ] - [ -0.0019612200000000, 0.0002171900000000, -0.0017438100000000 ] - [ -0.0013933900000000, 0.0001744000000000, 0.0002077700000000 ] - [ -0.0019612200000000, -0.0002171900000000, -0.0017438100000000 ] - [ -0.0011319300000000, -0.0033194500000000, 0.0025249300000000 ] - [ -0.0053772300000000, 0.0032893100000000, -0.0051492300000000 ] - [ -0.0011319300000000, 0.0033194500000000, 0.0025249300000000 ] - [ -0.0053772300000000, -0.0032893100000000, -0.0051492300000000 ] - [ -0.0011368500000000, -0.0003436900000000, -0.0029972400000000 ] - [ -0.0000109900000000, 0.0001648000000000, 0.0007728500000000 ] - [ -0.0011368500000000, 0.0003436900000000, -0.0029972400000000 ] - [ -0.0000109900000000, -0.0001648000000000, 0.0007728500000000 ] - [ -0.0000678800000000, 0.0000000000000000, 0.0004833200000000 ] - [ 0.0012831100000000, 0.0000000000000000, -0.0015299000000000 ] - [ 0.0000543100000000, 0.0000000000000000, 0.0003133900000000 ] - [ 0.0013006900000000, 0.0000000000000000, -0.0011257100000000 ] - [ -0.0063150000000000, -0.0034629000000000, -0.0025729800000000 ] - [ -0.0030860500000000, 0.0042719100000000, 0.0050603700000000 ] - [ -0.0063150000000000, 0.0034629000000000, -0.0025729800000000 ] - [ -0.0030860500000000, -0.0042719100000000, 0.0050603700000000 ] - [ -0.0016857800000000, 0.0000000000000000, 0.0000993900000000 ] - [ -0.0009279000000000, 0.0000000000000000, -0.0079686100000000 ] - [ -0.0016849400000000, 0.0000000000000000, -0.0000227400000000 ] - [ -0.0006661400000000, 0.0000000000000000, -0.0051251700000000 ] - [ -0.0010647500000000, 0.0000000000000000, -0.0022244600000000 ] - [ 0.0018295200000000, 0.0000000000000000, -0.0023405400000000 ] - [ -0.0009269400000000, 0.0000000000000000, -0.0021923400000000 ] - [ 0.0015051900000000, 0.0000000000000000, -0.0025941300000000 ] - [ -0.0005780900000000, 0.0000000000000000, -0.0018664200000000 ] - [ 0.0024055400000000, 0.0000000000000000, 0.0041315300000000 ] - [ -0.0005086600000000, 0.0000000000000000, -0.0019472400000000 ] - [ 0.0026496900000000, 0.0000000000000000, 0.0011061500000000 ] - [ -0.0092098200000000, 0.0000000000000000, 0.0037679600000000 ] - [ 0.0387781800000000, 0.0000000000000000, 0.0250352500000000 ] - [ -0.0048195500000000, 0.0000000000000000, 0.0017555200000000 ] - [ 0.0031395400000000, 0.0000000000000000, 0.0014984600000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0053360900000000, 0.0000000000000000, -0.0018996900000000 ] - [ -0.0006245500000000, 0.0000000000000000, -0.0006299500000000 ] - [ 0.0044281900000000, 0.0000000000000000, -0.0013944200000000 ] - [ -0.0005073700000000, 0.0000000000000000, -0.0006622600000000 ] - [ 0.1830305600000000, 0.0000000000000000, 0.0621758600000000 ] - [ -0.0054719100000000, 0.0000000000000000, -0.0013803200000000 ] - [ 0.0143041900000000, 0.0000000000000000, -0.0009669400000000 ] - [ -0.0038243800000000, 0.0000000000000000, -0.0003261200000000 ] - [ 0.0001256600000000, -0.0001376400000000, -0.0007798300000000 ] - [ -0.0024817400000000, 0.0000580400000000, -0.0005475400000000 ] - [ 0.0001256600000000, 0.0001376400000000, -0.0007798300000000 ] - [ -0.0024817400000000, -0.0000580400000000, -0.0005475400000000 ] - [ -0.0010853700000000, -0.0172901900000000, -0.0167487000000000 ] - [ -0.0056844600000000, 0.0004151600000000, 0.0019279300000000 ] - [ -0.0010853700000000, 0.0172901900000000, -0.0167487000000000 ] - [ -0.0056844600000000, -0.0004151600000000, 0.0019279300000000 ] - [ 0.0002366700000000, 0.0000000000000000, -0.0028794100000000 ] - [ 0.0005179600000000, 0.0000000000000000, 0.0022820600000000 ] - [ 0.0010594100000000, 0.0000000000000000, -0.0021308400000000 ] - [ 0.0009922800000000, 0.0000000000000000, 0.0019879200000000 ] - [ -0.0309042200000000, 0.0000000000000000, 0.0116553400000000 ] - [ -0.0305806200000000, 0.0000000000000000, 0.0057133300000000 ] - [ -0.0012772400000000, 0.0000000000000000, 0.0015848700000000 ] - [ -0.0013015500000000, 0.0000000000000000, -0.0003629300000000 ] - [ -0.0024768000000000, -0.0000614600000000, -0.0004779000000000 ] - [ -0.0003594000000000, 0.0001512500000000, -0.0004473400000000 ] - [ -0.0024768000000000, 0.0000614600000000, -0.0004779000000000 ] - [ -0.0003594000000000, -0.0001512500000000, -0.0004473400000000 ] - [ -0.0053220700000000, -0.0006288800000000, 0.0029783100000000 ] - [ 0.0031765000000000, 0.0148932300000000, -0.0139159300000000 ] - [ -0.0053220700000000, 0.0006288800000000, 0.0029783100000000 ] - [ 0.0031765000000000, -0.0148932300000000, -0.0139159300000000 ] - [ 0.0077879000000000, 0.0000000000000000, -0.0009928200000000 ] - [ -0.0044141300000000, 0.0000000000000000, -0.0005886400000000 ] - [ 0.0050136900000000, 0.0000000000000000, -0.0007559200000000 ] - [ -0.0042468400000000, 0.0000000000000000, -0.0006180400000000 ] - [ 0.0045588000000000, -0.0037664800000000, 0.0094838700000000 ] - [ -0.0057218600000000, 0.0000868500000000, -0.0025701100000000 ] - [ 0.0045588000000000, 0.0037664800000000, 0.0094838700000000 ] - [ -0.0057218600000000, -0.0000868500000000, -0.0025701100000000 ] - [ -0.0016273500000000, 0.0000000000000000, 0.0022160600000000 ] - [ -0.0032784400000000, 0.0000000000000000, -0.0032551100000000 ] - [ -0.0009949300000000, 0.0000000000000000, 0.0016663700000000 ] - [ -0.0022444000000000, 0.0000000000000000, -0.0024852900000000 ] - [ -0.0058007200000000, -0.0000681200000000, -0.0023744300000000 ] - [ 0.0032845600000000, 0.0059822300000000, 0.0110568000000000 ] - [ -0.0058007200000000, 0.0000681200000000, -0.0023744300000000 ] - [ 0.0032845600000000, -0.0059822300000000, 0.0110568000000000 ] - [ -0.0000392800000000, -0.0000396300000000, -0.0007725200000000 ] - [ 0.0023286000000000, 0.0000018400000000, -0.0009640600000000 ] - [ -0.0000392800000000, 0.0000396300000000, -0.0007725200000000 ] - [ 0.0023286000000000, -0.0000018400000000, -0.0009640600000000 ] - [ -0.0042377700000000, -0.0000038600000000, -0.0004584600000000 ] - [ 0.0006801900000000, 0.0000084900000000, 0.0015474600000000 ] - [ -0.0042377700000000, 0.0000038600000000, -0.0004584600000000 ] - [ 0.0006801900000000, -0.0000084900000000, 0.0015474600000000 ] - [ -0.0167173900000000, 0.0036128100000000, 0.0033666100000000 ] - [ 0.0034774300000000, -0.0001298200000000, 0.0012740700000000 ] - [ -0.0167173900000000, -0.0036128100000000, 0.0033666100000000 ] - [ 0.0034774300000000, 0.0001298200000000, 0.0012740700000000 ] - [ -0.0043860100000000, -0.0002905600000000, 0.0002526400000000 ] - [ 0.0034826900000000, -0.0000096700000000, 0.0014054600000000 ] - [ -0.0043860100000000, 0.0002905600000000, 0.0002526400000000 ] - [ 0.0034826900000000, 0.0000096700000000, 0.0014054600000000 ] - [ -0.0007725300000000, 0.0000000000000000, 0.0007272900000000 ] - [ 0.0018934400000000, 0.0000000000000000, 0.0004506900000000 ] - [ -0.0005489600000000, 0.0000000000000000, 0.0003412200000000 ] - [ 0.0018324400000000, 0.0000000000000000, 0.0004618400000000 ] - [ -0.0160066200000000, -0.0025599600000000, 0.0002194200000000 ] - [ 0.0025224200000000, 0.0001880100000000, -0.0007695600000000 ] - [ -0.0160066200000000, 0.0025599600000000, 0.0002194200000000 ] - [ 0.0025224200000000, -0.0001880100000000, -0.0007695600000000 ] - [ -0.0035929800000000, 0.0000000000000000, 0.0095210200000000 ] - [ 0.0010797200000000, 0.0000000000000000, -0.0004222500000000 ] - [ -0.0037937300000000, 0.0000000000000000, 0.0056087000000000 ] - [ 0.0010851000000000, 0.0000000000000000, -0.0002483200000000 ] - [ -0.0008132900000000, 0.0000000000000000, 0.0015743500000000 ] - [ 0.0015980300000000, 0.0000000000000000, 0.0032220800000000 ] - [ -0.0007272300000000, 0.0000000000000000, 0.0018098400000000 ] - [ 0.0013708800000000, 0.0000000000000000, 0.0030329900000000 ] - [ 0.0008348200000000, 0.0000000000000000, -0.0024992100000000 ] - [ 0.0023750300000000, 0.0000000000000000, 0.0016544100000000 ] - [ 0.0002382300000000, 0.0000000000000000, -0.0007631100000000 ] - [ 0.0022667000000000, 0.0000000000000000, 0.0017823800000000 ] - [ -0.0539559900000000, 0.0000000000000000, -0.0250900000000000 ] - [ 0.0061858200000000, 0.0000000000000000, -0.0043146000000000 ] - [ -0.0052796200000000, 0.0000000000000000, -0.0019676300000000 ] - [ 0.0028622700000000, 0.0000000000000000, -0.0015181800000000 ] - [ 0.0011966000000000, 0.0000935600000000, 0.0025126200000000 ] - [ 0.0013558500000000, -0.0000404800000000, 0.0006960200000000 ] - [ 0.0011966000000000, -0.0000935600000000, 0.0025126200000000 ] - [ 0.0013558500000000, 0.0000404800000000, 0.0006960200000000 ] - [ -0.0009020000000000, 0.0001754100000000, -0.0019454600000000 ] - [ -0.0003120900000000, -0.0002174500000000, -0.0000007600000000 ] - [ -0.0009020000000000, -0.0001754100000000, -0.0019454600000000 ] - [ -0.0003120900000000, 0.0002174500000000, -0.0000007600000000 ] - [ 0.0007605400000000, 0.0033588300000000, -0.0067145500000000 ] - [ 0.0050148900000000, -0.0032786100000000, 0.0009821000000000 ] - [ 0.0007605400000000, -0.0033588300000000, -0.0067145500000000 ] - [ 0.0050148900000000, 0.0032786100000000, 0.0009821000000000 ] - [ 0.0024528300000000, 0.0003442200000000, 0.0009364200000000 ] - [ 0.0013668600000000, -0.0001658400000000, -0.0028398100000000 ] - [ 0.0024528300000000, -0.0003442200000000, 0.0009364200000000 ] - [ 0.0013668600000000, 0.0001658400000000, -0.0028398100000000 ] - [ 0.0014268000000000, 0.0000000000000000, -0.0004196900000000 ] - [ 0.0000842000000000, 0.0000000000000000, 0.0015923600000000 ] - [ 0.0013037700000000, 0.0000000000000000, -0.0002488900000000 ] - [ 0.0000669200000000, 0.0000000000000000, 0.0011873400000000 ] - [ 0.0049677700000000, 0.0034823500000000, 0.0026577200000000 ] - [ 0.0017175600000000, -0.0042168600000000, -0.0049449900000000 ] - [ 0.0049677700000000, -0.0034823500000000, 0.0026577200000000 ] - [ 0.0017175600000000, 0.0042168600000000, -0.0049449900000000 ] - [ 0.0003547500000000, 0.0000000000000000, -0.0021784400000000 ] - [ -0.0003934700000000, 0.0000000000000000, 0.0059092900000000 ] - [ 0.0003542800000000, 0.0000000000000000, -0.0020544900000000 ] - [ -0.0006502100000000, 0.0000000000000000, 0.0030614900000000 ] - [ 0.0014233400000000, 0.0000000000000000, -0.0019209500000000 ] - [ -0.0014662600000000, 0.0000000000000000, -0.0018103900000000 ] - [ 0.0012845900000000, 0.0000000000000000, -0.0019527400000000 ] - [ -0.0011410300000000, 0.0000000000000000, -0.0015587900000000 ] - [ 0.0028587900000000, 0.0000000000000000, 0.0001309900000000 ] - [ -0.0001027400000000, 0.0000000000000000, -0.0058693800000000 ] - [ 0.0027895400000000, 0.0000000000000000, 0.0002123100000000 ] - [ -0.0003522700000000, 0.0000000000000000, -0.0028643700000000 ] - [ 0.0068312700000000, 0.0000000000000000, -0.0013734800000000 ] - [ -0.0390033600000000, 0.0000000000000000, -0.0207926700000000 ] - [ 0.0024103300000000, 0.0000000000000000, 0.0006604000000000 ] - [ -0.0054986700000000, 0.0000000000000000, 0.0009224600000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015089200000000, -0.0027642400000000, -0.0005130300000000 ] - [ 0.0015047800000000, -0.0001469900000000, -0.0005138900000000 ] - [ 0.0015086000000000, 0.0027552300000000, -0.0005117800000000 ] - [ 0.0015047700000000, 0.0001473400000000, -0.0005139400000000 ] - [ 0.0012103300000000, -0.0972429700000000, 0.0002807900000000 ] - [ 0.0012896200000000, -0.0002565600000000, -0.0000833400000000 ] - [ 0.0012929300000000, 0.0555152700000000, -0.0000864600000000 ] - [ 0.0012904800000000, 0.0002791400000000, -0.0000835500000000 ] - [ -0.0011543800000000, 0.0000018300000000, -0.0001864800000000 ] - [ -0.0013480300000000, -0.0000001200000000, -0.0000479400000000 ] - [ -0.0014281700000000, 0.0000003300000000, 0.0000204900000000 ] - [ -0.0012319100000000, -0.0000006600000000, -0.0001220600000000 ] - [ 0.0111051800000000, 0.0023340200000000, 0.0093749300000000 ] - [ -0.0032207300000000, -0.0000208700000000, -0.0002564200000000 ] - [ -0.0141939800000000, 0.0022592000000000, -0.0104584100000000 ] - [ 0.0002150500000000, -0.0000248500000000, -0.0007647000000000 ] - [ 0.0015079600000000, -0.0005032400000000, 0.0005159300000000 ] - [ 0.0015059100000000, -0.0015937700000000, 0.0005121500000000 ] - [ 0.0015054900000000, 0.0005082600000000, 0.0005141400000000 ] - [ 0.0015070200000000, 0.0015824800000000, 0.0005109200000000 ] - [ 0.0013488100000000, -0.0054311500000000, 0.0000581700000000 ] - [ 0.0012254500000000, -0.0054311400000000, 0.0001046800000000 ] - [ 0.0012724800000000, 0.0042181100000000, 0.0000897400000000 ] - [ 0.0013091600000000, 0.0042181400000000, 0.0000812800000000 ] - [ -0.0012296600000000, 0.0000009000000000, 0.0000598400000000 ] - [ -0.0014412900000000, -0.0000034200000000, 0.0002199200000000 ] - [ -0.0013521300000000, 0.0000003000000000, 0.0001090900000000 ] - [ -0.0011381600000000, -0.0000047800000000, -0.0000536000000000 ] - [ -0.0003359100000000, -0.0000055700000000, 0.0000371400000000 ] - [ -0.0117949100000000, 0.0015715000000000, -0.0080254700000000 ] - [ -0.0026811200000000, -0.0000092900000000, 0.0009866000000000 ] - [ 0.0088463900000000, 0.0014914600000000, 0.0090930000000000 ] - [ -0.0006813100000000, -0.0037837800000000, -0.0001800400000000 ] - [ -0.0006753700000000, -0.0001814900000000, -0.0001829800000000 ] - [ -0.0006793200000000, 0.0037748700000000, -0.0001844100000000 ] - [ -0.0006753700000000, 0.0001820000000000, -0.0001831400000000 ] - [ 0.0147639200000000, 0.0008071400000000, -0.0177824000000000 ] - [ 0.0004265800000000, -0.0000024900000000, -0.0004008700000000 ] - [ -0.0134695900000000, 0.0008066000000000, 0.0174746900000000 ] - [ 0.0009205300000000, -0.0000028300000000, 0.0000287400000000 ] - [ -0.0006770800000000, -0.0020426300000000, 0.0001834500000000 ] - [ -0.0006771500000000, -0.0002897100000000, 0.0001798700000000 ] - [ -0.0006792300000000, 0.0020555400000000, 0.0001850800000000 ] - [ -0.0006760200000000, 0.0002929900000000, 0.0001810800000000 ] - [ 0.0012098700000000, -0.0000071100000000, 0.0002688500000000 ] - [ -0.0165257300000000, 0.0015519100000000, 0.0187802900000000 ] - [ 0.0001455900000000, -0.0000072500000000, 0.0001033100000000 ] - [ 0.0179563700000000, 0.0015307500000000, -0.0184688700000000 ] - [ 0.0012887700000000, 0.0000086000000000, -0.0008316300000000 ] - [ 0.0012178000000000, 0.0000005400000000, -0.0012033500000000 ] - [ 0.0011237100000000, 0.0000092400000000, -0.0015916800000000 ] - [ 0.0011953000000000, 0.0000003300000000, -0.0012160900000000 ] - [ -0.0016193200000000, -0.0000265300000000, -0.0032815600000000 ] - [ -0.0011892900000000, -0.0000004200000000, 0.0007621900000000 ] - [ -0.0006591600000000, -0.0000254500000000, 0.0050357900000000 ] - [ -0.0010931900000000, -0.0000005900000000, 0.0009761100000000 ] - [ 0.0032463700000000, 0.0096531000000000, 0.0021008700000000 ] - [ -0.0002122700000000, -0.0000054700000000, 0.0021931700000000 ] - [ -0.0034313200000000, 0.0109019100000000, 0.0012697500000000 ] - [ -0.0001563800000000, -0.0000038600000000, 0.0019595600000000 ] - [ 0.0020458800000000, 0.0001182800000000, 0.0064114800000000 ] - [ 0.0005693400000000, -0.0000001400000000, 0.0012370000000000 ] - [ -0.0007283200000000, 0.0001154200000000, -0.0043640200000000 ] - [ 0.0007642500000000, 0.0000003000000000, 0.0008335800000000 ] - [ 0.0006797900000000, 0.0002272700000000, -0.0000331600000000 ] - [ 0.0006785500000000, 0.0000484600000000, -0.0000312100000000 ] - [ 0.0006800800000000, -0.0002273100000000, -0.0000308300000000 ] - [ 0.0006786500000000, -0.0000466600000000, -0.0000308600000000 ] - [ -0.0047583900000000, 0.0030820500000000, 0.0072115700000000 ] - [ -0.0006315500000000, -0.0000053300000000, -0.0000847100000000 ] - [ 0.0032594000000000, 0.0039869200000000, -0.0067765400000000 ] - [ -0.0007246300000000, -0.0000037700000000, 0.0000219800000000 ] - [ -0.0006642000000000, 0.0018636200000000, 0.0010210500000000 ] - [ -0.0006666700000000, 0.0007041100000000, 0.0010332100000000 ] - [ -0.0006615600000000, -0.0015198700000000, 0.0010322300000000 ] - [ -0.0006664100000000, -0.0007119900000000, 0.0010340100000000 ] - [ 0.0001841200000000, 0.0003114900000000, 0.0020768100000000 ] - [ 0.0001847500000000, 0.0000585500000000, 0.0020780900000000 ] - [ 0.0001841500000000, -0.0003095800000000, 0.0020761100000000 ] - [ 0.0001841100000000, -0.0000583400000000, 0.0020776400000000 ] - [ 0.0011404600000000, 0.0074798800000000, 0.0008720200000000 ] - [ 0.0011407800000000, 0.0001877400000000, 0.0008701300000000 ] - [ 0.0011368300000000, -0.0071775800000000, 0.0008730600000000 ] - [ 0.0011406700000000, -0.0001860400000000, 0.0008705300000000 ] - [ -0.0010064100000000, 0.0103709000000000, -0.0011385000000000 ] - [ -0.0011984500000000, 0.0010502100000000, -0.0012193100000000 ] - [ -0.0011797500000000, -0.0075217300000000, -0.0011963700000000 ] - [ -0.0012093700000000, -0.0010925100000000, -0.0012091400000000 ] - [ 0.0012131500000000, 0.0000000700000000, 0.0011654600000000 ] - [ 0.0012420400000000, 0.0000007100000000, 0.0010105100000000 ] - [ 0.0012005100000000, 0.0000008600000000, 0.0012529900000000 ] - [ 0.0011699500000000, 0.0000010000000000, 0.0014115800000000 ] - [ -0.0030701500000000, 0.0000154300000000, 0.0014015500000000 ] - [ -0.0010634800000000, -0.0000004100000000, -0.0006476500000000 ] - [ 0.0007986000000000, 0.0000170500000000, -0.0031471400000000 ] - [ -0.0012172700000000, 0.0000001600000000, -0.0010892100000000 ] - [ -0.0049347400000000, -0.0001991700000000, -0.0022024500000000 ] - [ 0.0003449100000000, -0.0000055000000000, -0.0020458500000000 ] - [ 0.0045870400000000, -0.0001820900000000, -0.0019429600000000 ] - [ -0.0007052400000000, 0.0000149200000000, -0.0021028800000000 ] - [ -0.0002664600000000, -0.0000169800000000, -0.0019500100000000 ] - [ 0.0041116100000000, 0.0000062700000000, -0.0038275100000000 ] - [ 0.0015992300000000, -0.0000152000000000, -0.0001183700000000 ] - [ -0.0027976600000000, 0.0000108800000000, 0.0017653100000000 ] - [ 0.0006796100000000, 0.0001588800000000, 0.0000312300000000 ] - [ 0.0006778300000000, 0.0000656400000000, 0.0000329200000000 ] - [ 0.0006800600000000, -0.0001700300000000, 0.0000306300000000 ] - [ 0.0006777400000000, -0.0000663300000000, 0.0000320000000000 ] - [ -0.0011609800000000, -0.0000452100000000, 0.0000377400000000 ] - [ 0.0047077000000000, -0.0005016700000000, 0.0002763300000000 ] - [ -0.0002036700000000, -0.0000279500000000, 0.0000199100000000 ] - [ -0.0060906700000000, -0.0004817600000000, -0.0002241600000000 ] - [ -0.0006636800000000, 0.0004699700000000, -0.0010334200000000 ] - [ -0.0006637700000000, 0.0016251800000000, -0.0010276500000000 ] - [ -0.0006635200000000, -0.0004705000000000, -0.0010336900000000 ] - [ -0.0006654000000000, -0.0014891500000000, -0.0010312600000000 ] - [ 0.0001835600000000, 0.0000554800000000, -0.0020775000000000 ] - [ 0.0001842100000000, 0.0005134200000000, -0.0020779600000000 ] - [ 0.0001839000000000, -0.0000567700000000, -0.0020773200000000 ] - [ 0.0001835000000000, -0.0005138300000000, -0.0020760800000000 ] - [ 0.0011400100000000, 0.0003265200000000, -0.0008700400000000 ] - [ 0.0011384400000000, 0.0078170800000000, -0.0008723800000000 ] - [ 0.0011401300000000, -0.0003235200000000, -0.0008702900000000 ] - [ 0.0011457400000000, -0.0075128700000000, -0.0008745800000000 ] - [ -0.0012137100000000, 0.0006904500000000, 0.0012159800000000 ] - [ -0.0013560700000000, 0.0092184700000000, 0.0010961100000000 ] - [ -0.0012030000000000, -0.0006961300000000, 0.0012092500000000 ] - [ -0.0012327500000000, -0.0076175500000000, 0.0011915000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016563400000000, 0.0000000000000000, 0.0065242700000000 ] - [ 0.0013773800000000, 0.0000000000000000, 0.0007794000000000 ] - [ 0.0018289100000000, 0.0000000000000000, 0.0055012900000000 ] - [ 0.0013691000000000, 0.0000000000000000, 0.0008123000000000 ] - [ -0.0612430400000000, 0.0000000000000000, -0.1244355100000000 ] - [ 0.0025849300000000, 0.0000000000000000, -0.0021705100000000 ] - [ 0.0021594700000000, 0.0000000000000000, -0.0302617800000000 ] - [ 0.0015315800000000, 0.0000000000000000, -0.0028879900000000 ] - [ -0.0019856000000000, 0.0001010500000000, 0.0049041300000000 ] - [ -0.0017513000000000, -0.0000374100000000, 0.0026475000000000 ] - [ -0.0019856000000000, -0.0001010500000000, 0.0049041300000000 ] - [ -0.0017513000000000, 0.0000374100000000, 0.0026475000000000 ] - [ 0.0113108400000000, 0.0128975400000000, 0.0092617100000000 ] - [ -0.0034247600000000, -0.0004284200000000, -0.0024742400000000 ] - [ 0.0113108400000000, -0.0128975400000000, 0.0092617100000000 ] - [ -0.0034247600000000, 0.0004284200000000, -0.0024742400000000 ] - [ 0.0043022100000000, 0.0000000000000000, 0.0046268200000000 ] - [ -0.0013125700000000, 0.0000000000000000, 0.0041267800000000 ] - [ 0.0032855000000000, 0.0000000000000000, 0.0038597300000000 ] - [ -0.0003993100000000, 0.0000000000000000, 0.0036286800000000 ] - [ 0.0069419400000000, 0.0000000000000000, -0.0150663600000000 ] - [ 0.0128024300000000, 0.0000000000000000, -0.0150680600000000 ] - [ 0.0008371200000000, 0.0000000000000000, -0.0079228800000000 ] - [ 0.0027866700000000, 0.0000000000000000, -0.0079210600000000 ] - [ -0.0007286700000000, -0.0000255200000000, 0.0030236100000000 ] - [ -0.0007545600000000, 0.0001344200000000, 0.0049645700000000 ] - [ -0.0007286700000000, 0.0000255200000000, 0.0030236100000000 ] - [ -0.0007545600000000, -0.0001344200000000, 0.0049645700000000 ] - [ -0.0029753300000000, 0.0003319000000000, -0.0009344600000000 ] - [ 0.0086180900000000, -0.0125837600000000, 0.0121643800000000 ] - [ -0.0029753300000000, -0.0003319000000000, -0.0009344600000000 ] - [ 0.0086180900000000, 0.0125837600000000, 0.0121643800000000 ] - [ -0.0003928000000000, 0.0000000000000000, 0.0099951600000000 ] - [ -0.0004777900000000, 0.0000000000000000, 0.0014971400000000 ] - [ -0.0003110300000000, 0.0000000000000000, 0.0064750900000000 ] - [ -0.0005763000000000, 0.0000000000000000, 0.0015501800000000 ] - [ -0.0143044700000000, -0.0046467500000000, 0.0114558400000000 ] - [ 0.0036833700000000, -0.0000846600000000, -0.0003746800000000 ] - [ -0.0143044700000000, 0.0046467500000000, 0.0114558400000000 ] - [ 0.0036833700000000, 0.0000846600000000, -0.0003746800000000 ] - [ -0.0048049700000000, 0.0000000000000000, 0.0050841200000000 ] - [ 0.0032015600000000, 0.0000000000000000, 0.0047403100000000 ] - [ -0.0038679800000000, 0.0000000000000000, 0.0043320600000000 ] - [ 0.0022701300000000, 0.0000000000000000, 0.0040810600000000 ] - [ 0.0040250600000000, 0.0000595000000000, -0.0004451700000000 ] - [ -0.0169687200000000, 0.0070148900000000, 0.0093813400000000 ] - [ 0.0040250600000000, -0.0000595000000000, -0.0004451700000000 ] - [ -0.0169687200000000, -0.0070148900000000, 0.0093813400000000 ] - [ 0.0012108400000000, 0.0000295100000000, -0.0050754600000000 ] - [ 0.0012641000000000, 0.0000212100000000, -0.0025309700000000 ] - [ 0.0012108400000000, -0.0000295100000000, -0.0050754600000000 ] - [ 0.0012641000000000, -0.0000212100000000, -0.0025309700000000 ] - [ -0.0013169100000000, -0.0009176600000000, -0.0023396100000000 ] - [ -0.0014212600000000, -0.0000165500000000, 0.0003927900000000 ] - [ -0.0013169100000000, 0.0009176600000000, -0.0023396100000000 ] - [ -0.0014212600000000, 0.0000165500000000, 0.0003927900000000 ] - [ 0.0033452600000000, 0.0018562300000000, 0.0183139400000000 ] - [ -0.0013915400000000, 0.0001058400000000, 0.0035894500000000 ] - [ 0.0033452600000000, -0.0018562300000000, 0.0183139400000000 ] - [ -0.0013915400000000, -0.0001058400000000, 0.0035894500000000 ] - [ 0.0005144400000000, 0.0007158300000000, -0.0038850500000000 ] - [ 0.0002337400000000, 0.0000247400000000, 0.0005966500000000 ] - [ 0.0005144400000000, -0.0007158300000000, -0.0038850500000000 ] - [ 0.0002337400000000, -0.0000247400000000, 0.0005966500000000 ] - [ -0.0007345500000000, 0.0000000000000000, -0.0044677500000000 ] - [ 0.0006718600000000, 0.0000000000000000, -0.0015162600000000 ] - [ -0.0005392100000000, 0.0000000000000000, -0.0036381700000000 ] - [ 0.0006465600000000, 0.0000000000000000, -0.0014901600000000 ] - [ 0.0029108900000000, 0.0033101200000000, 0.0116502600000000 ] - [ -0.0018562400000000, -0.0000773400000000, 0.0015245700000000 ] - [ 0.0029108900000000, -0.0033101200000000, 0.0116502600000000 ] - [ -0.0018562400000000, 0.0000773400000000, 0.0015245700000000 ] - [ -0.0027339600000000, 0.0000000000000000, -0.0050274700000000 ] - [ 0.0003118800000000, 0.0000000000000000, 0.0013390400000000 ] - [ -0.0015424700000000, 0.0000000000000000, -0.0019748500000000 ] - [ 0.0002812300000000, 0.0000000000000000, 0.0011651200000000 ] - [ 0.0002107000000000, 0.0000000000000000, -0.0011521100000000 ] - [ -0.0011208200000000, 0.0000000000000000, -0.0000218800000000 ] - [ 0.0001820700000000, 0.0000000000000000, -0.0007944300000000 ] - [ -0.0009192800000000, 0.0000000000000000, 0.0001545200000000 ] - [ 0.0052946000000000, 0.0000000000000000, -0.0041174400000000 ] - [ 0.0004557400000000, 0.0000000000000000, 0.0007460600000000 ] - [ 0.0039352000000000, 0.0000000000000000, -0.0024324000000000 ] - [ 0.0005387800000000, 0.0000000000000000, 0.0006611400000000 ] - [ 0.0119352400000000, 0.0000000000000000, 0.0174803900000000 ] - [ -0.0036214100000000, 0.0000000000000000, 0.0028997300000000 ] - [ -0.0031635200000000, 0.0000000000000000, 0.0057107600000000 ] - [ -0.0012018700000000, 0.0000000000000000, 0.0010302100000000 ] - [ 0.0008999400000000, -0.0001258600000000, -0.0012723600000000 ] - [ 0.0014509700000000, -0.0000470200000000, -0.0010966600000000 ] - [ 0.0008999400000000, 0.0001258600000000, -0.0012723600000000 ] - [ 0.0014509700000000, 0.0000470200000000, -0.0010966600000000 ] - [ 0.0015705900000000, 0.0002612000000000, -0.0029800900000000 ] - [ -0.0025479600000000, 0.0002033800000000, -0.0016402400000000 ] - [ 0.0015705900000000, -0.0002612000000000, -0.0029800900000000 ] - [ -0.0025479600000000, -0.0002033800000000, -0.0016402400000000 ] - [ 0.0058514800000000, -0.0005073600000000, 0.0024651500000000 ] - [ -0.0037951400000000, 0.0021252800000000, -0.0009124700000000 ] - [ 0.0058514800000000, 0.0005073600000000, 0.0024651500000000 ] - [ -0.0037951400000000, -0.0021252800000000, -0.0009124700000000 ] - [ -0.0023110700000000, -0.0003785800000000, -0.0025326900000000 ] - [ 0.0052664200000000, -0.0004650800000000, -0.0028581200000000 ] - [ -0.0023110700000000, 0.0003785800000000, -0.0025326900000000 ] - [ 0.0052664200000000, 0.0004650800000000, -0.0028581200000000 ] - [ 0.0020969500000000, 0.0000000000000000, -0.0024797200000000 ] - [ 0.0006495400000000, 0.0000000000000000, -0.0032862300000000 ] - [ 0.0018817200000000, 0.0000000000000000, -0.0022415500000000 ] - [ 0.0006518600000000, 0.0000000000000000, -0.0028712100000000 ] - [ -0.0037697900000000, -0.0019732000000000, 0.0017801800000000 ] - [ 0.0048816600000000, 0.0004557000000000, 0.0059559400000000 ] - [ -0.0037697900000000, 0.0019732000000000, 0.0017801800000000 ] - [ 0.0048816600000000, -0.0004557000000000, 0.0059559400000000 ] - [ 0.0005345400000000, 0.0000000000000000, -0.0006663300000000 ] - [ -0.0035378700000000, 0.0000000000000000, -0.0068015000000000 ] - [ 0.0004268700000000, 0.0000000000000000, -0.0007696000000000 ] - [ -0.0030497000000000, 0.0000000000000000, -0.0046223400000000 ] - [ -0.0001057100000000, 0.0000000000000000, -0.0036081400000000 ] - [ 0.0018286800000000, 0.0000000000000000, -0.0063214400000000 ] - [ 0.0000425100000000, 0.0000000000000000, -0.0035373000000000 ] - [ 0.0015813200000000, 0.0000000000000000, -0.0054783200000000 ] - [ 0.0001745700000000, 0.0000000000000000, -0.0010530100000000 ] - [ 0.0044676800000000, 0.0000000000000000, -0.0073864400000000 ] - [ 0.0002171200000000, 0.0000000000000000, -0.0010960000000000 ] - [ 0.0024637600000000, 0.0000000000000000, -0.0044513200000000 ] - [ -0.0035577200000000, 0.0000000000000000, 0.0042147800000000 ] - [ 0.0221461900000000, 0.0000000000000000, 0.0294497800000000 ] - [ -0.0011281400000000, 0.0000000000000000, 0.0032144900000000 ] - [ -0.0036891900000000, 0.0000000000000000, 0.0079176000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013612600000000, 0.0000000000000000, -0.0075303300000000 ] - [ 0.0016362700000000, 0.0000000000000000, -0.0018092400000000 ] - [ 0.0011869300000000, 0.0000000000000000, -0.0065232400000000 ] - [ 0.0016455800000000, 0.0000000000000000, -0.0018418400000000 ] - [ 0.0632724500000000, 0.0000000000000000, 0.1240109700000000 ] - [ -0.0000027400000000, 0.0000000000000000, 0.0020020500000000 ] - [ 0.0004192300000000, 0.0000000000000000, 0.0300703900000000 ] - [ 0.0010484300000000, 0.0000000000000000, 0.0027172300000000 ] - [ -0.0005973700000000, -0.0001059400000000, -0.0050681400000000 ] - [ -0.0008258800000000, 0.0000365300000000, -0.0028127400000000 ] - [ -0.0005973700000000, 0.0001059400000000, -0.0050681400000000 ] - [ -0.0008258800000000, -0.0000365300000000, -0.0028127400000000 ] - [ -0.0144251000000000, -0.0129819000000000, -0.0102765600000000 ] - [ 0.0004089400000000, 0.0004274200000000, 0.0014552700000000 ] - [ -0.0144251000000000, 0.0129819000000000, -0.0102765600000000 ] - [ 0.0004089400000000, -0.0004274200000000, 0.0014552700000000 ] - [ -0.0013029500000000, 0.0000000000000000, -0.0036001100000000 ] - [ 0.0043463800000000, 0.0000000000000000, -0.0031030100000000 ] - [ -0.0002705700000000, 0.0000000000000000, -0.0028238500000000 ] - [ 0.0034141700000000, 0.0000000000000000, -0.0025947300000000 ] - [ -0.0042644700000000, 0.0000000000000000, 0.0151930200000000 ] - [ -0.0102796800000000, 0.0000000000000000, 0.0151916400000000 ] - [ 0.0017605300000000, 0.0000000000000000, 0.0080764500000000 ] - [ -0.0002228700000000, 0.0000000000000000, 0.0080782400000000 ] - [ -0.0018526800000000, 0.0000235400000000, -0.0028533700000000 ] - [ -0.0018202300000000, -0.0001392800000000, -0.0047942600000000 ] - [ -0.0018526800000000, -0.0000235400000000, -0.0028533700000000 ] - [ -0.0018202300000000, 0.0001392800000000, -0.0047942600000000 ] - [ -0.0000395600000000, -0.0003305400000000, 0.0019502200000000 ] - [ -0.0115353700000000, 0.0124657600000000, -0.0110865500000000 ] - [ -0.0000395600000000, 0.0003305400000000, 0.0019502200000000 ] - [ -0.0115353700000000, -0.0124657600000000, -0.0110865500000000 ] - [ -0.0009723900000000, 0.0000000000000000, -0.0104146700000000 ] - [ -0.0008791900000000, 0.0000000000000000, -0.0018610600000000 ] - [ -0.0010484900000000, 0.0000000000000000, -0.0068310600000000 ] - [ -0.0007804200000000, 0.0000000000000000, -0.0019151700000000 ] - [ 0.0155899200000000, 0.0045383500000000, -0.0118051500000000 ] - [ -0.0023228900000000, 0.0000840200000000, -0.0000073100000000 ] - [ 0.0155899200000000, -0.0045383500000000, -0.0118051500000000 ] - [ -0.0023228900000000, -0.0000840200000000, -0.0000073100000000 ] - [ 0.0034223700000000, 0.0000000000000000, -0.0046991600000000 ] - [ -0.0045400400000000, 0.0000000000000000, -0.0043632200000000 ] - [ 0.0025057000000000, 0.0000000000000000, -0.0039644200000000 ] - [ -0.0036206100000000, 0.0000000000000000, -0.0037098600000000 ] - [ -0.0026625600000000, -0.0000595000000000, 0.0008314500000000 ] - [ 0.0183562100000000, -0.0071311000000000, -0.0089843100000000 ] - [ -0.0026625600000000, 0.0000595000000000, 0.0008314500000000 ] - [ 0.0183562100000000, 0.0071311000000000, -0.0089843100000000 ] - [ 0.0012013400000000, -0.0000279900000000, 0.0026528500000000 ] - [ 0.0011483300000000, -0.0000205800000000, 0.0001143300000000 ] - [ 0.0012013400000000, 0.0000279900000000, 0.0026528500000000 ] - [ 0.0011483300000000, 0.0000205800000000, 0.0001143300000000 ] - [ -0.0009639700000000, 0.0009337300000000, 0.0040766400000000 ] - [ -0.0008609700000000, 0.0000169500000000, 0.0013446200000000 ] - [ -0.0009639700000000, -0.0009337300000000, 0.0040766400000000 ] - [ -0.0008609700000000, -0.0000169500000000, 0.0013446200000000 ] - [ -0.0035897800000000, -0.0025231800000000, -0.0146028000000000 ] - [ 0.0010303700000000, -0.0001057000000000, 0.0005578400000000 ] - [ -0.0035897800000000, 0.0025231800000000, -0.0146028000000000 ] - [ 0.0010303700000000, 0.0001057000000000, 0.0005578400000000 ] - [ 0.0008155100000000, -0.0007021600000000, 0.0059473700000000 ] - [ 0.0010918500000000, -0.0000245700000000, 0.0014737400000000 ] - [ 0.0008155100000000, 0.0007021600000000, 0.0059473700000000 ] - [ 0.0010918500000000, 0.0000245700000000, 0.0014737400000000 ] - [ 0.0021029800000000, 0.0000000000000000, 0.0044119500000000 ] - [ 0.0006895800000000, 0.0000000000000000, 0.0014515300000000 ] - [ 0.0019042100000000, 0.0000000000000000, 0.0035719700000000 ] - [ 0.0007165300000000, 0.0000000000000000, 0.0014260000000000 ] - [ -0.0043409600000000, -0.0037373600000000, -0.0113415500000000 ] - [ 0.0004893000000000, 0.0000768400000000, -0.0015816400000000 ] - [ -0.0043409600000000, 0.0037373600000000, -0.0113415500000000 ] - [ 0.0004893000000000, -0.0000768400000000, -0.0015816400000000 ] - [ 0.0014478500000000, 0.0000000000000000, 0.0071106700000000 ] - [ -0.0016384600000000, 0.0000000000000000, 0.0007238800000000 ] - [ 0.0002235000000000, 0.0000000000000000, 0.0040243700000000 ] - [ -0.0016076000000000, 0.0000000000000000, 0.0008980100000000 ] - [ 0.0001533500000000, 0.0000000000000000, 0.0052949100000000 ] - [ 0.0014761800000000, 0.0000000000000000, 0.0041676900000000 ] - [ 0.0001813100000000, 0.0000000000000000, 0.0049432000000000 ] - [ 0.0012766000000000, 0.0000000000000000, 0.0039930900000000 ] - [ -0.0029645800000000, 0.0000000000000000, 0.0058115000000000 ] - [ 0.0018218300000000, 0.0000000000000000, 0.0009978500000000 ] - [ -0.0016557500000000, 0.0000000000000000, 0.0041852700000000 ] - [ 0.0017396600000000, 0.0000000000000000, 0.0010822600000000 ] - [ -0.0148884300000000, 0.0000000000000000, -0.0200635500000000 ] - [ 0.0012176100000000, 0.0000000000000000, -0.0053185600000000 ] - [ 0.0007371700000000, 0.0000000000000000, -0.0081388000000000 ] - [ -0.0012067200000000, 0.0000000000000000, -0.0034480700000000 ] - [ 0.0015148400000000, 0.0001285300000000, 0.0036861800000000 ] - [ 0.0009577200000000, 0.0000477300000000, 0.0035107900000000 ] - [ 0.0015148400000000, -0.0001285300000000, 0.0036861800000000 ] - [ 0.0009577200000000, -0.0000477300000000, 0.0035107900000000 ] - [ -0.0038471000000000, -0.0002554700000000, 0.0012413300000000 ] - [ 0.0002626400000000, -0.0002006400000000, -0.0000979800000000 ] - [ -0.0038471000000000, 0.0002554700000000, 0.0012413300000000 ] - [ 0.0002626400000000, 0.0002006400000000, -0.0000979800000000 ] - [ -0.0062004000000000, 0.0005050700000000, -0.0065894400000000 ] - [ 0.0034329900000000, -0.0021241300000000, -0.0032263400000000 ] - [ -0.0062004000000000, -0.0005050700000000, -0.0065894400000000 ] - [ 0.0034329900000000, 0.0021241300000000, -0.0032263400000000 ] - [ 0.0036396800000000, 0.0003833300000000, 0.0004551100000000 ] - [ -0.0039389200000000, 0.0004715100000000, 0.0007807400000000 ] - [ 0.0036396800000000, -0.0003833300000000, 0.0004551100000000 ] - [ -0.0039389200000000, -0.0004715100000000, 0.0007807400000000 ] - [ -0.0007259400000000, 0.0000000000000000, 0.0025356400000000 ] - [ 0.0007099000000000, 0.0000000000000000, 0.0033451200000000 ] - [ -0.0005160400000000, 0.0000000000000000, 0.0023031700000000 ] - [ 0.0007085400000000, 0.0000000000000000, 0.0029322800000000 ] - [ 0.0023943700000000, 0.0019654000000000, -0.0017280600000000 ] - [ -0.0062401400000000, -0.0004571900000000, -0.0059080400000000 ] - [ 0.0023943700000000, -0.0019654000000000, -0.0017280600000000 ] - [ -0.0062401400000000, 0.0004571900000000, -0.0059080400000000 ] - [ -0.0018546800000000, 0.0000000000000000, -0.0013951600000000 ] - [ 0.0021991900000000, 0.0000000000000000, 0.0047135200000000 ] - [ -0.0017488300000000, 0.0000000000000000, -0.0012926600000000 ] - [ 0.0017182100000000, 0.0000000000000000, 0.0025590700000000 ] - [ 0.0004699700000000, 0.0000000000000000, -0.0005439600000000 ] - [ -0.0014725300000000, 0.0000000000000000, 0.0021816700000000 ] - [ 0.0003189800000000, 0.0000000000000000, -0.0006147900000000 ] - [ -0.0012216100000000, 0.0000000000000000, 0.0013245400000000 ] - [ 0.0021041500000000, 0.0000000000000000, -0.0006924600000000 ] - [ -0.0022451700000000, 0.0000000000000000, 0.0057098000000000 ] - [ 0.0020618200000000, 0.0000000000000000, -0.0006491400000000 ] - [ -0.0001736800000000, 0.0000000000000000, 0.0026883600000000 ] - [ 0.0011260500000000, 0.0000000000000000, -0.0017857600000000 ] - [ -0.0235618600000000, 0.0000000000000000, -0.0265626100000000 ] - [ -0.0012878900000000, 0.0000000000000000, -0.0007908300000000 ] - [ 0.0012894700000000, 0.0000000000000000, -0.0054744600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0044567300000000, 0.0000000000000000, -0.0006253000000000 ] - [ 0.0046944000000000, 0.0000000000000000, -0.0005603000000000 ] - [ -0.0032031200000000, 0.0000000000000000, -0.0008158000000000 ] - [ 0.0045075600000000, 0.0000000000000000, -0.0005437300000000 ] - [ -0.0071635000000000, 0.0000000000000000, 0.0002092100000000 ] - [ 0.0050272400000000, 0.0000000000000000, 0.0001223800000000 ] - [ -0.0043914800000000, 0.0000000000000000, 0.0002856600000000 ] - [ 0.0048587600000000, 0.0000000000000000, 0.0000235800000000 ] - [ -0.0050900900000000, 0.0141066100000000, 0.0148584200000000 ] - [ 0.0051045300000000, -0.0002478200000000, -0.0030893500000000 ] - [ -0.0050900900000000, -0.0141066100000000, 0.0148584200000000 ] - [ 0.0051045300000000, 0.0002478200000000, -0.0030893500000000 ] - [ -0.0040263200000000, 0.0206619800000000, -0.0169541800000000 ] - [ 0.0048155200000000, -0.0005070800000000, 0.0022391600000000 ] - [ -0.0040263200000000, -0.0206619800000000, -0.0169541800000000 ] - [ 0.0048155200000000, 0.0005070800000000, 0.0022391600000000 ] - [ 0.0412229500000000, 0.0000000000000000, 0.0093172500000000 ] - [ 0.0268090200000000, 0.0000000000000000, 0.0031911700000000 ] - [ 0.0026997600000000, 0.0000000000000000, 0.0010469400000000 ] - [ 0.0059084900000000, 0.0000000000000000, 0.0003227900000000 ] - [ 0.0038847700000000, 0.0000000000000000, -0.0037855800000000 ] - [ 0.0022435100000000, 0.0000000000000000, 0.0041955100000000 ] - [ 0.0028520400000000, 0.0000000000000000, -0.0028615200000000 ] - [ 0.0016148800000000, 0.0000000000000000, 0.0032712900000000 ] - [ 0.0051827700000000, 0.0005315400000000, 0.0034198000000000 ] - [ -0.0039972500000000, -0.0172724500000000, -0.0175977900000000 ] - [ 0.0051827700000000, -0.0005315400000000, 0.0034198000000000 ] - [ -0.0039972500000000, 0.0172724500000000, -0.0175977900000000 ] - [ 0.0003778000000000, 0.0001114900000000, 0.0002981800000000 ] - [ -0.0034525900000000, -0.0001103600000000, 0.0005034500000000 ] - [ 0.0003778000000000, -0.0001114900000000, 0.0002981800000000 ] - [ -0.0034525900000000, 0.0001103600000000, 0.0005034500000000 ] - [ -0.2223326900000000, 0.0000000000000000, -0.0152847700000000 ] - [ 0.0102506600000000, 0.0000000000000000, -0.0007834000000000 ] - [ -0.0211307300000000, 0.0000000000000000, -0.0005971800000000 ] - [ 0.0084701800000000, 0.0000000000000000, -0.0000516600000000 ] - [ -0.0024456100000000, 0.0001516100000000, -0.0003264300000000 ] - [ 0.0038471100000000, -0.0000791000000000, -0.0003759900000000 ] - [ -0.0024456100000000, -0.0001516100000000, -0.0003264300000000 ] - [ 0.0038471100000000, 0.0000791000000000, -0.0003759900000000 ] - [ 0.0019295200000000, 0.0000000000000000, 0.0038079600000000 ] - [ 0.0019156500000000, 0.0000000000000000, -0.0042220800000000 ] - [ 0.0012361500000000, 0.0000000000000000, 0.0031095400000000 ] - [ 0.0012229000000000, 0.0000000000000000, -0.0034204400000000 ] - [ 0.0104292700000000, 0.0003980200000000, -0.0032867500000000 ] - [ -0.0012127200000000, -0.0251233700000000, 0.0156458700000000 ] - [ 0.0104292700000000, -0.0003980200000000, -0.0032867500000000 ] - [ -0.0012127200000000, 0.0251233700000000, 0.0156458700000000 ] - [ 0.0110121500000000, -0.0003844000000000, -0.0008340300000000 ] - [ -0.0031677500000000, -0.0000230000000000, -0.0015016100000000 ] - [ 0.0110121500000000, 0.0003844000000000, -0.0008340300000000 ] - [ -0.0031677500000000, 0.0000230000000000, -0.0015016100000000 ] - [ 0.0174425200000000, -0.0154413500000000, 0.0096704300000000 ] - [ -0.0043803300000000, 0.0000193300000000, 0.0003120500000000 ] - [ 0.0174425200000000, 0.0154413500000000, 0.0096704300000000 ] - [ -0.0043803300000000, -0.0000193300000000, 0.0003120500000000 ] - [ 0.0087943100000000, 0.0011514400000000, -0.0019244700000000 ] - [ -0.0045450600000000, -0.0000221900000000, 0.0036342000000000 ] - [ 0.0087943100000000, -0.0011514400000000, -0.0019244700000000 ] - [ -0.0045450600000000, 0.0000221900000000, 0.0036342000000000 ] - [ 0.0026044600000000, 0.0000205600000000, 0.0013476100000000 ] - [ -0.0010561500000000, -0.0000074900000000, 0.0008225700000000 ] - [ 0.0026044600000000, -0.0000205600000000, 0.0013476100000000 ] - [ -0.0010561500000000, 0.0000074900000000, 0.0008225700000000 ] - [ 0.0570339600000000, 0.0000000000000000, 0.0356134300000000 ] - [ -0.0048253600000000, 0.0000000000000000, -0.0004799300000000 ] - [ 0.0074166200000000, 0.0000000000000000, 0.0028117000000000 ] - [ -0.0037270400000000, 0.0000000000000000, -0.0009464200000000 ] - [ 0.0013781500000000, -0.0001595700000000, -0.0005224100000000 ] - [ -0.0023486400000000, -0.0000048400000000, 0.0005421700000000 ] - [ 0.0013781500000000, 0.0001595700000000, -0.0005224100000000 ] - [ -0.0023486400000000, 0.0000048400000000, 0.0005421700000000 ] - [ 0.0388366700000000, 0.0000000000000000, -0.0119636600000000 ] - [ -0.0075052700000000, 0.0000000000000000, -0.0001577000000000 ] - [ 0.0083119900000000, 0.0000000000000000, -0.0020039400000000 ] - [ -0.0057668600000000, 0.0000000000000000, 0.0012038600000000 ] - [ -0.0007493300000000, 0.0000000000000000, -0.0046577400000000 ] - [ -0.0018363000000000, 0.0000000000000000, 0.0029776300000000 ] - [ 0.0006404800000000, 0.0000000000000000, -0.0022972000000000 ] - [ -0.0015738900000000, 0.0000000000000000, 0.0029694800000000 ] - [ 0.0021173000000000, 0.0000000000000000, 0.0001596300000000 ] - [ -0.0002248600000000, 0.0000000000000000, 0.0015777500000000 ] - [ 0.0020824900000000, 0.0000000000000000, 0.0003897300000000 ] - [ -0.0000519000000000, 0.0000000000000000, 0.0013845800000000 ] - [ 0.0008471000000000, 0.0000000000000000, 0.0091233400000000 ] - [ -0.0038993600000000, 0.0000000000000000, -0.0027632100000000 ] - [ 0.0019882300000000, 0.0000000000000000, 0.0046284300000000 ] - [ -0.0038639400000000, 0.0000000000000000, -0.0025881200000000 ] - [ -0.0039750100000000, -0.0047444000000000, -0.0030686700000000 ] - [ -0.0051066800000000, 0.0033213900000000, 0.0039827900000000 ] - [ -0.0039750100000000, 0.0047444000000000, -0.0030686700000000 ] - [ -0.0051066800000000, -0.0033213900000000, 0.0039827900000000 ] - [ -0.0011714300000000, -0.0001584200000000, -0.0019176700000000 ] - [ -0.0016923800000000, 0.0001619900000000, 0.0002407200000000 ] - [ -0.0011714300000000, 0.0001584200000000, -0.0019176700000000 ] - [ -0.0016923800000000, -0.0001619900000000, 0.0002407200000000 ] - [ 0.0002373800000000, -0.0001571500000000, -0.0007699900000000 ] - [ -0.0008974400000000, -0.0000007800000000, -0.0033796300000000 ] - [ 0.0002373800000000, 0.0001571500000000, -0.0007699900000000 ] - [ -0.0008974400000000, 0.0000007800000000, -0.0033796300000000 ] - [ -0.0071104600000000, -0.0059551000000000, 0.0019247200000000 ] - [ -0.0045363700000000, 0.0040721300000000, -0.0033693100000000 ] - [ -0.0071104600000000, 0.0059551000000000, 0.0019247200000000 ] - [ -0.0045363700000000, -0.0040721300000000, -0.0033693100000000 ] - [ -0.0010139900000000, 0.0000000000000000, -0.0012461300000000 ] - [ -0.0007959700000000, 0.0000000000000000, 0.0083282900000000 ] - [ -0.0008113500000000, 0.0000000000000000, -0.0012455800000000 ] - [ 0.0002990100000000, 0.0000000000000000, 0.0058810300000000 ] - [ -0.0030386800000000, -0.0003114200000000, 0.0019242400000000 ] - [ -0.0030127400000000, 0.0011932300000000, -0.0043656200000000 ] - [ -0.0030386800000000, 0.0003114200000000, 0.0019242400000000 ] - [ -0.0030127400000000, -0.0011932300000000, -0.0043656200000000 ] - [ -0.0025083900000000, 0.0000000000000000, -0.0016300500000000 ] - [ 0.0009385200000000, 0.0000000000000000, 0.0000609500000000 ] - [ -0.0022429800000000, 0.0000000000000000, -0.0014442900000000 ] - [ 0.0008061300000000, 0.0000000000000000, -0.0001974300000000 ] - [ -0.0069294000000000, 0.0000000000000000, -0.0021649700000000 ] - [ 0.0442857600000000, 0.0000000000000000, -0.0224451300000000 ] - [ -0.0043243400000000, 0.0000000000000000, -0.0012713300000000 ] - [ 0.0048852400000000, 0.0000000000000000, -0.0038628800000000 ] - [ -0.0027393200000000, 0.0000000000000000, -0.0008557000000000 ] - [ 0.0081947800000000, 0.0000000000000000, -0.0111810300000000 ] - [ -0.0026451200000000, 0.0000000000000000, -0.0010953300000000 ] - [ 0.0057648500000000, 0.0000000000000000, 0.0027934700000000 ] - [ -0.0035180800000000, 0.0000000000000000, 0.0017162500000000 ] - [ 0.0009600000000000, 0.0000000000000000, 0.0008824600000000 ] - [ -0.0031541900000000, 0.0000000000000000, 0.0015403100000000 ] - [ 0.0007034000000000, 0.0000000000000000, 0.0009389200000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0074647900000000, 0.0000000000000000, -0.0003874500000000 ] - [ -0.0016825100000000, 0.0000000000000000, -0.0004702700000000 ] - [ 0.0062128200000000, 0.0000000000000000, -0.0001995300000000 ] - [ -0.0014956300000000, 0.0000000000000000, -0.0004866900000000 ] - [ 0.0097511100000000, 0.0000000000000000, -0.0003748000000000 ] - [ -0.0024460200000000, 0.0000000000000000, -0.0002836400000000 ] - [ 0.0069758200000000, 0.0000000000000000, -0.0004565400000000 ] - [ -0.0022776200000000, 0.0000000000000000, -0.0001849100000000 ] - [ 0.0025585200000000, -0.0141274600000000, -0.0150409700000000 ] - [ -0.0076880900000000, 0.0002460100000000, 0.0029128100000000 ] - [ 0.0025585200000000, 0.0141274600000000, -0.0150409700000000 ] - [ -0.0076880900000000, -0.0002460100000000, 0.0029128100000000 ] - [ 0.0010602200000000, -0.0207725100000000, 0.0159838300000000 ] - [ -0.0078244800000000, 0.0005049200000000, -0.0032518900000000 ] - [ 0.0010602200000000, 0.0207725100000000, 0.0159838300000000 ] - [ -0.0078244800000000, -0.0005049200000000, -0.0032518900000000 ] - [ -0.0387518700000000, 0.0000000000000000, -0.0083713600000000 ] - [ -0.0236152000000000, 0.0000000000000000, -0.0021944100000000 ] - [ 0.0003534200000000, 0.0000000000000000, -0.0000203400000000 ] - [ -0.0029238600000000, 0.0000000000000000, 0.0006822700000000 ] - [ -0.0013031600000000, 0.0000000000000000, 0.0039605400000000 ] - [ 0.0003271700000000, 0.0000000000000000, -0.0040275100000000 ] - [ -0.0002677800000000, 0.0000000000000000, 0.0030348300000000 ] - [ 0.0009595400000000, 0.0000000000000000, -0.0030991900000000 ] - [ -0.0077674000000000, -0.0005327800000000, -0.0032636300000000 ] - [ 0.0013710900000000, 0.0172102400000000, 0.0177323200000000 ] - [ -0.0077674000000000, 0.0005327800000000, -0.0032636300000000 ] - [ 0.0013710900000000, -0.0172102400000000, 0.0177323200000000 ] - [ -0.0033871400000000, -0.0001118600000000, 0.0007313800000000 ] - [ 0.0004380700000000, 0.0001104200000000, 0.0005264800000000 ] - [ -0.0033871400000000, 0.0001118600000000, 0.0007313800000000 ] - [ 0.0004380700000000, -0.0001104200000000, 0.0005264800000000 ] - [ 0.2234636100000000, 0.0000000000000000, 0.0176539700000000 ] - [ -0.0116007300000000, 0.0000000000000000, 0.0004156400000000 ] - [ 0.0197926000000000, 0.0000000000000000, 0.0002128300000000 ] - [ -0.0098245700000000, 0.0000000000000000, -0.0003202600000000 ] - [ 0.0038051200000000, -0.0001512100000000, -0.0000356000000000 ] - [ -0.0024986800000000, 0.0000788900000000, 0.0000120300000000 ] - [ 0.0038051200000000, 0.0001512100000000, -0.0000356000000000 ] - [ -0.0024986800000000, -0.0000788900000000, 0.0000120300000000 ] - [ -0.0032665800000000, 0.0000000000000000, -0.0034376100000000 ] - [ -0.0032804000000000, 0.0000000000000000, 0.0045910100000000 ] - [ -0.0025740400000000, 0.0000000000000000, -0.0027401000000000 ] - [ -0.0025873900000000, 0.0000000000000000, 0.0037895900000000 ] - [ -0.0090853400000000, -0.0003967800000000, 0.0036701300000000 ] - [ 0.0024482800000000, 0.0249841400000000, -0.0152547200000000 ] - [ -0.0090853400000000, 0.0003967800000000, 0.0036701300000000 ] - [ 0.0024482800000000, -0.0249841400000000, -0.0152547200000000 ] - [ -0.0085949000000000, 0.0003800800000000, -0.0015993400000000 ] - [ 0.0055824600000000, 0.0000233600000000, -0.0009133600000000 ] - [ -0.0085949000000000, -0.0003800800000000, -0.0015993400000000 ] - [ 0.0055824600000000, -0.0000233600000000, -0.0009133600000000 ] - [ -0.0200479100000000, 0.0159518800000000, -0.0082053000000000 ] - [ 0.0020996700000000, -0.0000179200000000, 0.0014272700000000 ] - [ -0.0200479100000000, -0.0159518800000000, -0.0082053000000000 ] - [ 0.0020996700000000, 0.0000179200000000, 0.0014272700000000 ] - [ -0.0091490700000000, -0.0011411300000000, 0.0060935800000000 ] - [ 0.0041795600000000, 0.0000224700000000, 0.0005136400000000 ] - [ -0.0091490700000000, 0.0011411300000000, 0.0060935800000000 ] - [ 0.0041795600000000, -0.0000224700000000, 0.0005136400000000 ] - [ -0.0012753400000000, -0.0000206100000000, 0.0007154400000000 ] - [ 0.0023870700000000, 0.0000073800000000, 0.0012474400000000 ] - [ -0.0012753400000000, 0.0000206100000000, 0.0007154400000000 ] - [ 0.0023870700000000, -0.0000073800000000, 0.0012474400000000 ] - [ -0.0574459700000000, 0.0000000000000000, -0.0381132500000000 ] - [ 0.0061786500000000, 0.0000000000000000, 0.0004247500000000 ] - [ -0.0061196100000000, 0.0000000000000000, -0.0029102400000000 ] - [ 0.0050858500000000, 0.0000000000000000, 0.0008881900000000 ] - [ -0.0027374600000000, 0.0001587900000000, 0.0004598900000000 ] - [ 0.0009927900000000, 0.0000055500000000, -0.0006085000000000 ] - [ -0.0027374600000000, -0.0001587900000000, 0.0004598900000000 ] - [ 0.0009927900000000, -0.0000055500000000, -0.0006085000000000 ] - [ -0.0430364200000000, 0.0000000000000000, 0.0160105400000000 ] - [ 0.0061664200000000, 0.0000000000000000, 0.0022176400000000 ] - [ -0.0097482100000000, 0.0000000000000000, 0.0041019700000000 ] - [ 0.0044340000000000, 0.0000000000000000, 0.0008660500000000 ] - [ 0.0011036000000000, 0.0000000000000000, 0.0087909500000000 ] - [ 0.0022100800000000, 0.0000000000000000, 0.0011815600000000 ] - [ -0.0002819500000000, 0.0000000000000000, 0.0064357300000000 ] - [ 0.0019473600000000, 0.0000000000000000, 0.0011893700000000 ] - [ 0.0001613400000000, 0.0000000000000000, 0.0015767800000000 ] - [ 0.0025080600000000, 0.0000000000000000, 0.0001592500000000 ] - [ 0.0001961900000000, 0.0000000000000000, 0.0013469600000000 ] - [ 0.0023353500000000, 0.0000000000000000, 0.0003520700000000 ] - [ -0.0032524000000000, 0.0000000000000000, -0.0115592600000000 ] - [ 0.0014901100000000, 0.0000000000000000, 0.0003364300000000 ] - [ -0.0044074000000000, 0.0000000000000000, -0.0070488300000000 ] - [ 0.0014542100000000, 0.0000000000000000, 0.0001625000000000 ] - [ 0.0063876700000000, 0.0047752400000000, 0.0055151400000000 ] - [ 0.0075250800000000, -0.0033068000000000, -0.0015440900000000 ] - [ 0.0063876700000000, -0.0047752400000000, 0.0055151400000000 ] - [ 0.0075250800000000, 0.0033068000000000, -0.0015440900000000 ] - [ -0.0011125900000000, 0.0001582900000000, 0.0001773100000000 ] - [ -0.0005853000000000, -0.0001617400000000, -0.0019808700000000 ] - [ -0.0011125900000000, -0.0001582900000000, 0.0001773100000000 ] - [ -0.0005853000000000, 0.0001617400000000, -0.0019808700000000 ] - [ -0.0006094500000000, 0.0001575000000000, -0.0033887300000000 ] - [ 0.0005317000000000, 0.0000008200000000, -0.0007756400000000 ] - [ -0.0006094500000000, -0.0001575000000000, -0.0033887300000000 ] - [ 0.0005317000000000, -0.0000008200000000, -0.0007756400000000 ] - [ 0.0084642500000000, 0.0059915600000000, -0.0040123300000000 ] - [ 0.0058593900000000, -0.0040417500000000, 0.0012887500000000 ] - [ 0.0084642500000000, -0.0059915600000000, -0.0040123300000000 ] - [ 0.0058593900000000, 0.0040417500000000, 0.0012887500000000 ] - [ 0.0023667500000000, 0.0000000000000000, 0.0013158400000000 ] - [ 0.0021592100000000, 0.0000000000000000, -0.0082751600000000 ] - [ 0.0021639700000000, 0.0000000000000000, 0.0013153500000000 ] - [ 0.0010676100000000, 0.0000000000000000, -0.0058267000000000 ] - [ 0.0016744000000000, 0.0003119200000000, -0.0018690000000000 ] - [ 0.0016693400000000, -0.0012005200000000, 0.0044325600000000 ] - [ 0.0016744000000000, -0.0003119200000000, -0.0018690000000000 ] - [ 0.0016693400000000, 0.0012005200000000, 0.0044325600000000 ] - [ 0.0011734700000000, 0.0000000000000000, -0.0004408700000000 ] - [ -0.0022653500000000, 0.0000000000000000, -0.0021322800000000 ] - [ 0.0009086400000000, 0.0000000000000000, -0.0006259800000000 ] - [ -0.0021332500000000, 0.0000000000000000, -0.0018740500000000 ] - [ 0.0073007100000000, 0.0000000000000000, -0.0019845000000000 ] - [ -0.0414101400000000, 0.0000000000000000, 0.0160687300000000 ] - [ 0.0046917900000000, 0.0000000000000000, -0.0028809000000000 ] - [ -0.0044470000000000, 0.0000000000000000, -0.0003425000000000 ] - [ 0.0050221000000000, 0.0000000000000000, -0.0008855800000000 ] - [ -0.0051662200000000, 0.0000000000000000, 0.0100197500000000 ] - [ 0.0049306200000000, 0.0000000000000000, -0.0006452900000000 ] - [ -0.0034471800000000, 0.0000000000000000, -0.0044874600000000 ] - [ 0.0011048200000000, 0.0000000000000000, 0.0007003600000000 ] - [ -0.0033712400000000, 0.0000000000000000, 0.0015372800000000 ] - [ 0.0007392200000000, 0.0000000000000000, 0.0008772200000000 ] - [ -0.0031143100000000, 0.0000000000000000, 0.0014794300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014964900000000, -0.0007686800000000, -0.0004898700000000 ] - [ 0.0015098000000000, -0.0000438700000000, -0.0005088100000000 ] - [ 0.0015000500000000, 0.0007705900000000, -0.0004994800000000 ] - [ 0.0015094100000000, 0.0000425100000000, -0.0005091300000000 ] - [ 0.0012804600000000, -0.0037833400000000, -0.0000683900000000 ] - [ 0.0012966100000000, -0.0001811000000000, -0.0000792700000000 ] - [ 0.0012818800000000, 0.0037753700000000, -0.0000641900000000 ] - [ 0.0012965900000000, 0.0001818700000000, -0.0000790000000000 ] - [ 0.0024611700000000, 0.0009019600000000, 0.0045219800000000 ] - [ -0.0013767800000000, -0.0000018100000000, -0.0000022600000000 ] - [ -0.0050492200000000, 0.0007115700000000, -0.0046627500000000 ] - [ -0.0012038700000000, -0.0000039800000000, -0.0001710100000000 ] - [ 0.0105362900000000, 0.0007688200000000, -0.0091136100000000 ] - [ -0.0027210000000000, 0.0000067300000000, -0.0006187100000000 ] - [ -0.0136576600000000, 0.0007225800000000, 0.0081623600000000 ] - [ -0.0002592300000000, 0.0000038600000000, -0.0004112200000000 ] - [ 0.0015853300000000, -0.0034795300000000, 0.0004527100000000 ] - [ 0.0014764600000000, -0.0027632700000000, 0.0004673200000000 ] - [ 0.0014727000000000, 0.0016247400000000, 0.0004889300000000 ] - [ 0.0015304400000000, 0.0025736500000000, 0.0004928500000000 ] - [ 0.0012876700000000, -0.0002898400000000, 0.0000889000000000 ] - [ 0.0012950300000000, -0.0020427600000000, 0.0000994600000000 ] - [ 0.0012867500000000, 0.0002924300000000, 0.0000895500000000 ] - [ 0.0012951700000000, 0.0020551400000000, 0.0001000100000000 ] - [ -0.0012090300000000, -0.0000050200000000, 0.0001454600000000 ] - [ -0.0072890100000000, 0.0015938800000000, 0.0071281500000000 ] - [ -0.0013458900000000, -0.0000099000000000, 0.0000265400000000 ] - [ 0.0047129900000000, 0.0014888500000000, -0.0070173800000000 ] - [ -0.0014957700000000, 0.0000001800000000, 0.0005029700000000 ] - [ -0.0015627100000000, -0.0000004500000000, 0.0003621700000000 ] - [ -0.0015111500000000, -0.0000004900000000, 0.0005376000000000 ] - [ -0.0014542400000000, -0.0000008300000000, 0.0006926000000000 ] - [ -0.0017226900000000, -0.3516600000000000, -0.0032085800000000 ] - [ -0.0006665300000000, -0.0001109500000000, -0.0001953800000000 ] - [ -0.0006639600000000, 0.1087964200000000, -0.0001713500000000 ] - [ -0.0006664200000000, 0.0001236500000000, -0.0001944200000000 ] - [ 0.0008233000000000, -0.0000000500000000, -0.0002584100000000 ] - [ 0.0006024800000000, -0.0000002400000000, -0.0002561800000000 ] - [ 0.0005205000000000, -0.0000015700000000, -0.0000777100000000 ] - [ 0.0007604200000000, -0.0000002100000000, -0.0000905500000000 ] - [ -0.0006622900000000, -0.0000568700000000, 0.0002017600000000 ] - [ -0.0006814400000000, -0.0000568200000000, 0.0001921900000000 ] - [ -0.0006655500000000, 0.0000573000000000, 0.0001981900000000 ] - [ -0.0006819800000000, 0.0000573900000000, 0.0001925200000000 ] - [ 0.0010759800000000, 0.0000108800000000, 0.0002403200000000 ] - [ -0.0242720200000000, 0.0014850700000000, -0.0248041400000000 ] - [ 0.0002812000000000, 0.0000077200000000, 0.0001163700000000 ] - [ 0.0258350300000000, 0.0015569100000000, 0.0253900800000000 ] - [ 0.0011862600000000, -0.0000715900000000, -0.0022791300000000 ] - [ 0.0012076800000000, 0.0000051300000000, -0.0012667100000000 ] - [ 0.0012488100000000, -0.0000439600000000, -0.0001647400000000 ] - [ 0.0011970400000000, 0.0000062700000000, -0.0011569300000000 ] - [ -0.0111579200000000, 0.0949625600000000, -0.0395610900000000 ] - [ -0.0011767000000000, -0.0000037500000000, 0.0008103400000000 ] - [ 0.0098138900000000, 0.1024743400000000, 0.0441738300000000 ] - [ -0.0011085500000000, -0.0000009800000000, 0.0009352400000000 ] - [ -0.0001460100000000, -0.0002138400000000, 0.0090259500000000 ] - [ -0.0001947300000000, -0.0000038400000000, 0.0022053800000000 ] - [ -0.0002054400000000, -0.0002092900000000, -0.0049342000000000 ] - [ -0.0001813900000000, -0.0000030400000000, 0.0019502100000000 ] - [ 0.0006618100000000, -0.0000035200000000, 0.0009278300000000 ] - [ 0.0006840200000000, 0.0000009100000000, 0.0010491500000000 ] - [ 0.0006701800000000, -0.0000041000000000, 0.0011211200000000 ] - [ 0.0006400600000000, 0.0000011900000000, 0.0010117600000000 ] - [ 0.0006448100000000, 0.0255975100000000, -0.0000043300000000 ] - [ 0.0006785700000000, 0.0000626300000000, -0.0000280300000000 ] - [ 0.0007044000000000, -0.0073704000000000, 0.0000097700000000 ] - [ 0.0006777300000000, -0.0000639700000000, -0.0000259500000000 ] - [ -0.0008757000000000, -0.0000048700000000, 0.0003085200000000 ] - [ -0.0006584600000000, 0.0000006500000000, -0.0000270700000000 ] - [ -0.0004706500000000, -0.0000043400000000, -0.0003969200000000 ] - [ -0.0007023900000000, 0.0000001900000000, -0.0000429900000000 ] - [ -0.0003089300000000, 0.0182665600000000, 0.0009271500000000 ] - [ -0.0006692300000000, 0.0006196800000000, 0.0010449100000000 ] - [ -0.0006302500000000, -0.0143251800000000, 0.0010273700000000 ] - [ -0.0006753200000000, -0.0006023100000000, 0.0010386300000000 ] - [ 0.0001733000000000, -0.0000985300000000, 0.0020479900000000 ] - [ 0.0001846200000000, 0.0000361700000000, 0.0020763000000000 ] - [ 0.0001784600000000, 0.0005781600000000, 0.0020605500000000 ] - [ 0.0001844500000000, -0.0000355300000000, 0.0020764500000000 ] - [ 0.0011419300000000, 0.0000829600000000, 0.0008619800000000 ] - [ 0.0011406800000000, 0.0000381700000000, 0.0008654700000000 ] - [ 0.0011417800000000, -0.0000870600000000, 0.0008635100000000 ] - [ 0.0011407000000000, -0.0000370600000000, 0.0008661300000000 ] - [ -0.0012007900000000, 0.0010893600000000, -0.0012042000000000 ] - [ -0.0012142200000000, 0.0006810500000000, -0.0012119500000000 ] - [ -0.0011961600000000, -0.0008084400000000, -0.0012114500000000 ] - [ -0.0012144000000000, -0.0006810300000000, -0.0012120900000000 ] - [ 0.0012778700000000, 0.0001950100000000, 0.0008164000000000 ] - [ 0.0013622900000000, 0.0000599300000000, 0.0010039400000000 ] - [ 0.0010883100000000, 0.0002511100000000, 0.0016172200000000 ] - [ 0.0010707600000000, 0.0000854200000000, 0.0014356800000000 ] - [ -0.0011852600000000, 0.0000082600000000, -0.0008548300000000 ] - [ -0.0011318900000000, 0.0000011300000000, -0.0008456000000000 ] - [ -0.0010951900000000, 0.0000096700000000, -0.0008979200000000 ] - [ -0.0011457300000000, 0.0000007800000000, -0.0009009100000000 ] - [ -0.0002217200000000, 0.0000014900000000, -0.0020757300000000 ] - [ -0.0001100000000000, 0.0000004900000000, -0.0018222900000000 ] - [ -0.0001465400000000, 0.0000020300000000, -0.0020874500000000 ] - [ -0.0002658200000000, 0.0000011400000000, -0.0023512200000000 ] - [ 0.0002643400000000, 0.0000183200000000, -0.0011183000000000 ] - [ 0.0033706400000000, 0.0002099900000000, -0.0010009300000000 ] - [ 0.0010735400000000, 0.0000366200000000, -0.0009225200000000 ] - [ -0.0020836100000000, 0.0002167200000000, -0.0010402800000000 ] - [ 0.0006738800000000, 0.0000381000000000, 0.0000291700000000 ] - [ 0.0006862700000000, -0.0000096100000000, 0.0000269500000000 ] - [ 0.0006750500000000, -0.0000378600000000, 0.0000293700000000 ] - [ 0.0006850400000000, 0.0001704600000000, 0.0000250300000000 ] - [ -0.0011898000000000, 0.0000040600000000, 0.0003153300000000 ] - [ 0.0034108300000000, 0.0000806700000000, 0.0045976600000000 ] - [ -0.0001654600000000, 0.0000042200000000, -0.0002521900000000 ] - [ -0.0048070900000000, 0.0000727300000000, -0.0045767200000000 ] - [ -0.0006709800000000, 0.0000134000000000, -0.0010405200000000 ] - [ -0.0006629900000000, 0.0000361400000000, -0.0010424000000000 ] - [ -0.0006696500000000, -0.0000069600000000, -0.0010394000000000 ] - [ -0.0006630900000000, -0.0000359800000000, -0.0010424300000000 ] - [ 0.0001724300000000, 0.0000883100000000, -0.0020735200000000 ] - [ 0.0000540500000000, 0.0184045500000000, -0.0018618700000000 ] - [ 0.0001780800000000, -0.0000762600000000, -0.0020697800000000 ] - [ 0.0001634100000000, -0.0104124500000000, -0.0020417300000000 ] - [ 0.0011391300000000, 0.0002391500000000, -0.0008652600000000 ] - [ 0.0009150300000000, 0.0211503900000000, -0.0010331200000000 ] - [ 0.0011398900000000, -0.0002511200000000, -0.0008678100000000 ] - [ 0.0011358100000000, -0.0147471400000000, -0.0008805600000000 ] - [ -0.0012078600000000, 0.0000616200000000, 0.0012057200000000 ] - [ -0.0012061700000000, 0.0004754900000000, 0.0012005000000000 ] - [ -0.0012073500000000, -0.0000599900000000, 0.0012055200000000 ] - [ -0.0012061400000000, -0.0004753900000000, 0.0011998600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007566200000000, 0.0000000000000000, 0.0083368500000000 ] - [ 0.0016077100000000, 0.0000000000000000, 0.0010175500000000 ] - [ 0.0009981200000000, 0.0000000000000000, 0.0060756600000000 ] - [ 0.0015754000000000, 0.0000000000000000, 0.0009915000000000 ] - [ 0.0021062800000000, 0.0000000000000000, 0.0101417000000000 ] - [ 0.0016910800000000, 0.0000000000000000, 0.0015934200000000 ] - [ 0.0018660700000000, 0.0000000000000000, 0.0065715200000000 ] - [ 0.0017205200000000, 0.0000000000000000, 0.0016478200000000 ] - [ 0.0083355400000000, 0.0175715100000000, 0.0115338300000000 ] - [ -0.0036830000000000, 0.0002149400000000, -0.0002601400000000 ] - [ 0.0083355400000000, -0.0175715100000000, 0.0115338300000000 ] - [ -0.0036830000000000, -0.0002149400000000, -0.0002601400000000 ] - [ -0.0119682200000000, -0.0142791700000000, 0.0091039900000000 ] - [ 0.0015687500000000, 0.0001125700000000, -0.0018006200000000 ] - [ -0.0119682200000000, 0.0142791700000000, 0.0091039900000000 ] - [ 0.0015687500000000, -0.0001125700000000, -0.0018006200000000 ] - [ 0.0046629800000000, 0.0000000000000000, -0.0269478600000000 ] - [ -0.0061856200000000, 0.0000000000000000, -0.0175970800000000 ] - [ 0.0005703300000000, 0.0000000000000000, -0.0096358300000000 ] - [ 0.0020334500000000, 0.0000000000000000, -0.0083759900000000 ] - [ -0.0021525900000000, 0.0000000000000000, 0.0046290100000000 ] - [ 0.0033243400000000, 0.0000000000000000, 0.0049647500000000 ] - [ -0.0013808000000000, 0.0000000000000000, 0.0039710400000000 ] - [ 0.0027779400000000, 0.0000000000000000, 0.0042242600000000 ] - [ 0.0012577500000000, 0.0000837500000000, -0.0005507400000000 ] - [ -0.0121165200000000, 0.0185716500000000, 0.0092624500000000 ] - [ 0.0012577500000000, -0.0000837500000000, -0.0005507400000000 ] - [ -0.0121165200000000, -0.0185716500000000, 0.0092624500000000 ] - [ -0.0015476300000000, 0.0000221400000000, 0.0035316400000000 ] - [ -0.0017134300000000, 0.0000019600000000, 0.0060686200000000 ] - [ -0.0015476300000000, -0.0000221400000000, 0.0035316400000000 ] - [ -0.0017134300000000, -0.0000019600000000, 0.0060686200000000 ] - [ -0.0163984200000000, 0.0000000000000000, -0.2474228700000000 ] - [ -0.0012731200000000, 0.0000000000000000, -0.0041256100000000 ] - [ -0.0010588600000000, 0.0000000000000000, -0.0171149900000000 ] - [ -0.0005400600000000, 0.0000000000000000, -0.0045514800000000 ] - [ 0.0008154700000000, 0.0000896800000000, 0.0064003600000000 ] - [ 0.0008730900000000, 0.0000825000000000, 0.0036418000000000 ] - [ 0.0008154700000000, -0.0000896800000000, 0.0064003600000000 ] - [ 0.0008730900000000, -0.0000825000000000, 0.0036418000000000 ] - [ 0.0037188100000000, 0.0000000000000000, 0.0054366200000000 ] - [ -0.0042897100000000, 0.0000000000000000, 0.0054365100000000 ] - [ 0.0029209500000000, 0.0000000000000000, 0.0046277100000000 ] - [ -0.0035946300000000, 0.0000000000000000, 0.0046275400000000 ] - [ -0.0027971600000000, 0.0000632400000000, -0.0007942900000000 ] - [ 0.0161710100000000, -0.0251605200000000, 0.0080135400000000 ] - [ -0.0027971600000000, -0.0000632400000000, -0.0007942900000000 ] - [ 0.0161710100000000, 0.0251605200000000, 0.0080135400000000 ] - [ 0.0017258000000000, -0.0031235800000000, -0.0072084000000000 ] - [ 0.0011885100000000, -0.0000884100000000, -0.0017785200000000 ] - [ 0.0017258000000000, 0.0031235800000000, -0.0072084000000000 ] - [ 0.0011885100000000, 0.0000884100000000, -0.0017785200000000 ] - [ 0.0077530800000000, -0.0536359100000000, 0.0413384500000000 ] - [ -0.0006627500000000, -0.0001279100000000, 0.0023422000000000 ] - [ 0.0077530800000000, 0.0536359100000000, 0.0413384500000000 ] - [ -0.0006627500000000, 0.0001279100000000, 0.0023422000000000 ] - [ 0.0001573400000000, 0.0034171300000000, -0.0027906700000000 ] - [ 0.0002945400000000, -0.0000158500000000, 0.0016600900000000 ] - [ 0.0001573400000000, -0.0034171300000000, -0.0027906700000000 ] - [ 0.0002945400000000, 0.0000158500000000, 0.0016600900000000 ] - [ -0.0001337700000000, 0.0000402700000000, -0.0036294200000000 ] - [ 0.0003495800000000, -0.0000407400000000, -0.0003418000000000 ] - [ -0.0001337700000000, -0.0000402700000000, -0.0036294200000000 ] - [ 0.0003495800000000, 0.0000407400000000, -0.0003418000000000 ] - [ 0.0387973100000000, 0.0000000000000000, 0.0677175100000000 ] - [ 0.0022993900000000, 0.0000000000000000, 0.0018636300000000 ] - [ 0.0030989000000000, 0.0000000000000000, 0.0087577600000000 ] - [ 0.0019335300000000, 0.0000000000000000, 0.0021520900000000 ] - [ 0.0004577000000000, 0.0000279200000000, -0.0048627100000000 ] - [ -0.0003210000000000, 0.0000091500000000, -0.0017030000000000 ] - [ 0.0004577000000000, -0.0000279200000000, -0.0048627100000000 ] - [ -0.0003210000000000, -0.0000091500000000, -0.0017030000000000 ] - [ -0.0128145300000000, 0.0000000000000000, 0.0319829700000000 ] - [ -0.0003880700000000, 0.0000000000000000, 0.0043479200000000 ] - [ 0.0023309700000000, 0.0000000000000000, 0.0050336000000000 ] - [ -0.0019124800000000, 0.0000000000000000, 0.0030104000000000 ] - [ -0.0040577300000000, 0.0000000000000000, -0.0049712900000000 ] - [ 0.0014254200000000, 0.0000000000000000, 0.0017219400000000 ] - [ -0.0027099000000000, 0.0000000000000000, -0.0025281000000000 ] - [ 0.0011716200000000, 0.0000000000000000, 0.0017109600000000 ] - [ 0.0012096200000000, 0.0000000000000000, -0.0017154900000000 ] - [ 0.0019890500000000, 0.0000000000000000, -0.0009336600000000 ] - [ 0.0011780800000000, 0.0000000000000000, -0.0014126200000000 ] - [ 0.0018258800000000, 0.0000000000000000, -0.0007395900000000 ] - [ 0.0012210700000000, 0.0000000000000000, -0.0079622800000000 ] - [ -0.0028017500000000, 0.0000000000000000, -0.0015122300000000 ] - [ 0.0003408600000000, 0.0000000000000000, -0.0052662100000000 ] - [ -0.0026821500000000, 0.0000000000000000, -0.0015478600000000 ] - [ -0.0058747900000000, -0.0032076700000000, 0.0050178800000000 ] - [ 0.0071926400000000, -0.0029561000000000, 0.0042827500000000 ] - [ -0.0058747900000000, 0.0032076700000000, 0.0050178800000000 ] - [ 0.0071926400000000, 0.0029561000000000, 0.0042827500000000 ] - [ -0.0011798900000000, -0.0001750700000000, -0.0030414200000000 ] - [ -0.0002740900000000, -0.0001679500000000, -0.0027293500000000 ] - [ -0.0011798900000000, 0.0001750700000000, -0.0030414200000000 ] - [ -0.0002740900000000, 0.0001679500000000, -0.0027293500000000 ] - [ -0.0005529900000000, 0.0000901600000000, -0.0048554400000000 ] - [ -0.0012161800000000, -0.0000150800000000, -0.0049462300000000 ] - [ -0.0005529900000000, -0.0000901600000000, -0.0048554400000000 ] - [ -0.0012161800000000, 0.0000150800000000, -0.0049462300000000 ] - [ 0.0060715000000000, 0.0021290400000000, 0.0029832000000000 ] - [ -0.0059285500000000, 0.0019875000000000, 0.0052857200000000 ] - [ 0.0060715000000000, -0.0021290400000000, 0.0029832000000000 ] - [ -0.0059285500000000, -0.0019875000000000, 0.0052857200000000 ] - [ -0.0006526700000000, 0.0000000000000000, -0.0002676700000000 ] - [ 0.0046742200000000, 0.0000000000000000, -0.0063970300000000 ] - [ -0.0003626500000000, 0.0000000000000000, -0.0003027200000000 ] - [ 0.0036270700000000, 0.0000000000000000, -0.0041748600000000 ] - [ 0.0018031900000000, 0.0002314600000000, -0.0005467000000000 ] - [ -0.0053477800000000, 0.0010264200000000, -0.0039437200000000 ] - [ 0.0018031900000000, -0.0002314600000000, -0.0005467000000000 ] - [ -0.0053477800000000, -0.0010264200000000, -0.0039437200000000 ] - [ -0.0021109700000000, 0.0000000000000000, -0.0032199500000000 ] - [ -0.0003478700000000, 0.0000000000000000, -0.0047945300000000 ] - [ -0.0018316300000000, 0.0000000000000000, -0.0029780800000000 ] - [ -0.0002709900000000, 0.0000000000000000, -0.0044401100000000 ] - [ 0.0000317600000000, 0.0000000000000000, 0.0000905800000000 ] - [ -0.0214102300000000, 0.0000000000000000, 0.0311763600000000 ] - [ -0.0009394100000000, 0.0000000000000000, 0.0001446100000000 ] - [ -0.0035021100000000, 0.0000000000000000, 0.0078972700000000 ] - [ 0.0022916800000000, 0.0000000000000000, 0.0005238500000000 ] - [ -0.0076300900000000, 0.0000000000000000, 0.0017482700000000 ] - [ 0.0025076800000000, 0.0000000000000000, 0.0001339200000000 ] - [ 0.0025916100000000, 0.0000000000000000, 0.0041506900000000 ] - [ -0.0001713700000000, 0.0000000000000000, -0.0009072500000000 ] - [ -0.0022660500000000, 0.0000000000000000, -0.0027892700000000 ] - [ -0.0004190000000000, 0.0000000000000000, -0.0007420300000000 ] - [ -0.0021163800000000, 0.0000000000000000, -0.0024499000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022597100000000, 0.0000000000000000, -0.0093908000000000 ] - [ 0.0014032300000000, 0.0000000000000000, -0.0020395800000000 ] - [ 0.0020161400000000, 0.0000000000000000, -0.0071151900000000 ] - [ 0.0014360600000000, 0.0000000000000000, -0.0020140300000000 ] - [ 0.0004721300000000, 0.0000000000000000, -0.0102740700000000 ] - [ 0.0008890200000000, 0.0000000000000000, -0.0017694200000000 ] - [ 0.0007059000000000, 0.0000000000000000, -0.0067399000000000 ] - [ 0.0008600500000000, 0.0000000000000000, -0.0018231500000000 ] - [ -0.0110135000000000, -0.0176852300000000, -0.0117325400000000 ] - [ 0.0011043800000000, -0.0002146100000000, 0.0001011600000000 ] - [ -0.0110135000000000, 0.0176852300000000, -0.0117325400000000 ] - [ 0.0011043800000000, 0.0002146100000000, 0.0001011600000000 ] - [ 0.0088808100000000, 0.0141834100000000, -0.0101502800000000 ] - [ -0.0045803600000000, -0.0001101100000000, 0.0007680800000000 ] - [ 0.0088808100000000, -0.0141834100000000, -0.0101502800000000 ] - [ -0.0045803600000000, 0.0001101100000000, 0.0007680800000000 ] - [ -0.0016434600000000, 0.0000000000000000, 0.0280179300000000 ] - [ 0.0091898200000000, 0.0000000000000000, 0.0186242700000000 ] - [ 0.0024754200000000, 0.0000000000000000, 0.0106821200000000 ] - [ 0.0009556800000000, 0.0000000000000000, 0.0094049700000000 ] - [ 0.0047252900000000, 0.0000000000000000, -0.0044683500000000 ] - [ -0.0007370600000000, 0.0000000000000000, -0.0048125500000000 ] - [ 0.0039597300000000, 0.0000000000000000, -0.0038139200000000 ] - [ -0.0001890400000000, 0.0000000000000000, -0.0040668100000000 ] - [ -0.0038369700000000, -0.0000820500000000, 0.0007319200000000 ] - [ 0.0096335000000000, -0.0186765800000000, -0.0090965200000000 ] - [ -0.0038369700000000, 0.0000820500000000, 0.0007319200000000 ] - [ 0.0096335000000000, 0.0186765800000000, -0.0090965200000000 ] - [ -0.0014668300000000, -0.0000231700000000, -0.0025088700000000 ] - [ -0.0012909100000000, -0.0000029600000000, -0.0050471000000000 ] - [ -0.0014668300000000, 0.0000231700000000, -0.0025088700000000 ] - [ -0.0012909100000000, 0.0000029600000000, -0.0050471000000000 ] - [ 0.0166032900000000, 0.0000000000000000, 0.2502328600000000 ] - [ -0.0000747500000000, 0.0000000000000000, 0.0037605100000000 ] - [ -0.0002492900000000, 0.0000000000000000, 0.0167843300000000 ] - [ -0.0008091900000000, 0.0000000000000000, 0.0041877100000000 ] - [ 0.0005249700000000, -0.0000908100000000, -0.0067744900000000 ] - [ 0.0004853700000000, -0.0000831900000000, -0.0040132400000000 ] - [ 0.0005249700000000, 0.0000908100000000, -0.0067744900000000 ] - [ 0.0004853700000000, 0.0000831900000000, -0.0040132400000000 ] - [ -0.0050944600000000, 0.0000000000000000, -0.0050721300000000 ] - [ 0.0029551600000000, 0.0000000000000000, -0.0050720200000000 ] - [ -0.0042893500000000, 0.0000000000000000, -0.0042579200000000 ] - [ 0.0022543700000000, 0.0000000000000000, -0.0042578900000000 ] - [ 0.0041597400000000, -0.0000605700000000, 0.0011473100000000 ] - [ -0.0147294500000000, 0.0250327100000000, -0.0077009600000000 ] - [ 0.0041597400000000, 0.0000605700000000, 0.0011473100000000 ] - [ -0.0147294500000000, -0.0250327100000000, -0.0077009600000000 ] - [ 0.0006826100000000, 0.0031475300000000, 0.0048095800000000 ] - [ 0.0012239200000000, 0.0000884000000000, -0.0006462100000000 ] - [ 0.0006826100000000, -0.0031475300000000, 0.0048095800000000 ] - [ 0.0012239200000000, -0.0000884000000000, -0.0006462100000000 ] - [ -0.0098808700000000, 0.0526602700000000, -0.0398772700000000 ] - [ -0.0016191300000000, 0.0001264900000000, -0.0006033200000000 ] - [ -0.0098808700000000, -0.0526602700000000, -0.0398772700000000 ] - [ -0.0016191300000000, -0.0001264900000000, -0.0006033200000000 ] - [ -0.0005376300000000, -0.0033838100000000, 0.0069397500000000 ] - [ -0.0006655300000000, 0.0000154900000000, 0.0025006600000000 ] - [ -0.0005376300000000, 0.0033838100000000, 0.0069397500000000 ] - [ -0.0006655300000000, -0.0000154900000000, 0.0025006600000000 ] - [ 0.0014671800000000, -0.0000408900000000, 0.0057107300000000 ] - [ 0.0009803300000000, 0.0000410100000000, 0.0024098100000000 ] - [ 0.0014671800000000, 0.0000408900000000, 0.0057107300000000 ] - [ 0.0009803300000000, -0.0000410100000000, 0.0024098100000000 ] - [ -0.0404512300000000, 0.0000000000000000, -0.0705445200000000 ] - [ -0.0009416700000000, 0.0000000000000000, -0.0019320200000000 ] - [ -0.0017980200000000, 0.0000000000000000, -0.0089104400000000 ] - [ -0.0005762500000000, 0.0000000000000000, -0.0022190400000000 ] - [ -0.0018129900000000, -0.0000277900000000, 0.0047981900000000 ] - [ -0.0010387300000000, -0.0000084500000000, 0.0016449400000000 ] - [ -0.0018129900000000, 0.0000277900000000, 0.0047981900000000 ] - [ -0.0010387300000000, 0.0000084500000000, 0.0016449400000000 ] - [ 0.0103011700000000, 0.0000000000000000, -0.0293386100000000 ] - [ -0.0009370900000000, 0.0000000000000000, -0.0022729600000000 ] - [ -0.0037175800000000, 0.0000000000000000, -0.0029214300000000 ] - [ 0.0005824300000000, 0.0000000000000000, -0.0009393500000000 ] - [ 0.0044534500000000, 0.0000000000000000, 0.0091458700000000 ] - [ -0.0010636700000000, 0.0000000000000000, 0.0024263700000000 ] - [ 0.0030871300000000, 0.0000000000000000, 0.0066822900000000 ] - [ -0.0008086000000000, 0.0000000000000000, 0.0024379200000000 ] - [ 0.0010754400000000, 0.0000000000000000, 0.0034571700000000 ] - [ 0.0002882500000000, 0.0000000000000000, 0.0026746300000000 ] - [ 0.0011069300000000, 0.0000000000000000, 0.0031522400000000 ] - [ 0.0004524800000000, 0.0000000000000000, 0.0024791200000000 ] - [ -0.0036152000000000, 0.0000000000000000, 0.0055426500000000 ] - [ 0.0003870900000000, 0.0000000000000000, -0.0009017900000000 ] - [ -0.0027424200000000, 0.0000000000000000, 0.0028646700000000 ] - [ 0.0002672500000000, 0.0000000000000000, -0.0008668000000000 ] - [ 0.0082995400000000, 0.0032058300000000, -0.0026188300000000 ] - [ -0.0047849800000000, 0.0029546400000000, -0.0018752400000000 ] - [ 0.0082995400000000, -0.0032058300000000, -0.0026188300000000 ] - [ -0.0047849800000000, -0.0029546400000000, -0.0018752400000000 ] - [ -0.0010965600000000, 0.0001766800000000, 0.0013026600000000 ] - [ -0.0020107500000000, 0.0001694300000000, 0.0009916900000000 ] - [ -0.0010965600000000, -0.0001766800000000, 0.0013026600000000 ] - [ -0.0020107500000000, -0.0001694300000000, 0.0009916900000000 ] - [ 0.0001909900000000, -0.0000892800000000, 0.0007075100000000 ] - [ 0.0008449900000000, 0.0000151700000000, 0.0007957100000000 ] - [ 0.0001909900000000, 0.0000892800000000, 0.0007075100000000 ] - [ 0.0008449900000000, -0.0000151700000000, 0.0007957100000000 ] - [ -0.0047508600000000, -0.0021343900000000, -0.0050439000000000 ] - [ 0.0072582000000000, -0.0019809300000000, -0.0073446500000000 ] - [ -0.0047508600000000, 0.0021343900000000, -0.0050439000000000 ] - [ 0.0072582000000000, 0.0019809300000000, -0.0073446500000000 ] - [ 0.0020178700000000, 0.0000000000000000, 0.0003217000000000 ] - [ -0.0033351700000000, 0.0000000000000000, 0.0064735700000000 ] - [ 0.0017256000000000, 0.0000000000000000, 0.0003579300000000 ] - [ -0.0022786200000000, 0.0000000000000000, 0.0042327000000000 ] - [ -0.0031597400000000, -0.0002299000000000, 0.0006191500000000 ] - [ 0.0039920500000000, -0.0010318200000000, 0.0040224200000000 ] - [ -0.0031597400000000, 0.0002299000000000, 0.0006191500000000 ] - [ 0.0039920500000000, 0.0010318200000000, 0.0040224200000000 ] - [ 0.0007871000000000, 0.0000000000000000, 0.0011536000000000 ] - [ -0.0009896200000000, 0.0000000000000000, 0.0027293500000000 ] - [ 0.0005053300000000, 0.0000000000000000, 0.0009102000000000 ] - [ -0.0010667900000000, 0.0000000000000000, 0.0023726900000000 ] - [ 0.0003250700000000, 0.0000000000000000, -0.0042539000000000 ] - [ 0.0234205500000000, 0.0000000000000000, -0.0363623100000000 ] - [ 0.0013033400000000, 0.0000000000000000, -0.0043047100000000 ] - [ 0.0039164900000000, 0.0000000000000000, -0.0121157000000000 ] - [ -0.0000173800000000, 0.0000000000000000, -0.0022580700000000 ] - [ 0.0105471800000000, 0.0000000000000000, -0.0028037100000000 ] - [ -0.0002311700000000, 0.0000000000000000, -0.0018707200000000 ] - [ -0.0002694400000000, 0.0000000000000000, -0.0058226900000000 ] - [ -0.0022384900000000, 0.0000000000000000, 0.0033308900000000 ] - [ -0.0001551600000000, 0.0000000000000000, 0.0052112800000000 ] - [ -0.0019928600000000, 0.0000000000000000, 0.0031664500000000 ] - [ -0.0003036800000000, 0.0000000000000000, 0.0048728000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0183801000000000, -0.0005696000000000, -0.0009443400000000 ] - [ -0.0020827100000000, 0.0000022000000000, -0.0003160200000000 ] - [ 0.0183801000000000, 0.0005696000000000, -0.0009443400000000 ] - [ -0.0020827100000000, -0.0000022000000000, -0.0003160200000000 ] - [ 0.0025331300000000, 0.0000834400000000, -0.0000917300000000 ] - [ 0.0001685400000000, 0.0000111500000000, -0.0000286400000000 ] - [ 0.0025331300000000, -0.0000834400000000, -0.0000917300000000 ] - [ 0.0001685400000000, -0.0000111500000000, -0.0000286400000000 ] - [ 0.0484519800000000, 0.0000000000000000, -0.0126370700000000 ] - [ -0.0087010700000000, 0.0000000000000000, 0.0023488700000000 ] - [ 0.0027200400000000, 0.0000000000000000, 0.0018782300000000 ] - [ -0.0053626800000000, 0.0000000000000000, -0.0000815300000000 ] - [ -0.0003378900000000, 0.0000000000000000, 0.0005641500000000 ] - [ -0.0026198900000000, 0.0000000000000000, -0.0014190900000000 ] - [ -0.0005386600000000, 0.0000000000000000, 0.0004135800000000 ] - [ -0.0024823600000000, 0.0000000000000000, -0.0012656700000000 ] - [ 0.0008345200000000, 0.0030208100000000, 0.0049010200000000 ] - [ 0.0000223900000000, -0.0025532900000000, -0.0036835600000000 ] - [ 0.0008345200000000, -0.0030208100000000, 0.0049010200000000 ] - [ 0.0000223900000000, 0.0025532900000000, -0.0036835600000000 ] - [ 0.0011395500000000, 0.0000362600000000, -0.0001699500000000 ] - [ 0.0013042700000000, 0.0000064600000000, 0.0003830000000000 ] - [ 0.0011395500000000, -0.0000362600000000, -0.0001699500000000 ] - [ 0.0013042700000000, -0.0000064600000000, 0.0003830000000000 ] - [ -0.0092859800000000, 0.0000000000000000, -0.0022427200000000 ] - [ 0.0386059500000000, 0.0000000000000000, 0.0239234000000000 ] - [ -0.0049045400000000, 0.0000000000000000, 0.0001669700000000 ] - [ 0.0030523800000000, 0.0000000000000000, -0.0023870100000000 ] - [ -0.0032104200000000, 0.0000000000000000, -0.0005948100000000 ] - [ 0.0006120300000000, 0.0000000000000000, 0.0022968600000000 ] - [ -0.0031609600000000, 0.0000000000000000, -0.0005684300000000 ] - [ 0.0000098100000000, 0.0000000000000000, 0.0021693100000000 ] - [ 0.0091284200000000, -0.0000279300000000, 0.0003375300000000 ] - [ -0.0050487800000000, 0.0000048600000000, -0.0002070700000000 ] - [ 0.0091284200000000, 0.0000279300000000, 0.0003375300000000 ] - [ -0.0050487800000000, -0.0000048600000000, -0.0002070700000000 ] - [ 0.0026824700000000, 0.0000000000000000, -0.0026217500000000 ] - [ -0.0020114600000000, 0.0000000000000000, 0.0014135000000000 ] - [ 0.0038392900000000, 0.0000000000000000, -0.0017410800000000 ] - [ -0.0019760900000000, 0.0000000000000000, 0.0012929700000000 ] - [ -0.0069963500000000, 0.0001458900000000, -0.0057818300000000 ] - [ -0.0058404300000000, 0.0000979300000000, 0.0072939800000000 ] - [ -0.0069963500000000, -0.0001458900000000, -0.0057818300000000 ] - [ -0.0058404300000000, -0.0000979300000000, 0.0072939800000000 ] - [ -0.0016340800000000, 0.0000000000000000, 0.0012072800000000 ] - [ 0.0028458800000000, 0.0000000000000000, -0.0008824600000000 ] - [ -0.0012708400000000, 0.0000000000000000, 0.0009619200000000 ] - [ 0.0025863100000000, 0.0000000000000000, -0.0007330200000000 ] - [ -0.1652456000000000, 0.0000000000000000, -0.0102968400000000 ] - [ 0.0059665400000000, 0.0000000000000000, -0.0009568900000000 ] - [ -0.0060512400000000, 0.0000000000000000, -0.0010328100000000 ] - [ 0.0042550100000000, 0.0000000000000000, -0.0012308100000000 ] - [ -0.0027651200000000, 0.0000000000000000, 0.0008886700000000 ] - [ -0.0000995900000000, 0.0000000000000000, 0.0009459900000000 ] - [ -0.0028525700000000, 0.0000000000000000, 0.0009543300000000 ] - [ -0.0001632800000000, 0.0000000000000000, 0.0009327800000000 ] - [ -0.0012393000000000, 0.0000000000000000, 0.0024867700000000 ] - [ 0.0008167400000000, 0.0000000000000000, 0.0016634400000000 ] - [ -0.0011423200000000, 0.0000000000000000, 0.0024499700000000 ] - [ 0.0007407500000000, 0.0000000000000000, 0.0017034900000000 ] - [ -0.0053601500000000, 0.0000000000000000, 0.0032576300000000 ] - [ 0.0023240700000000, 0.0000000000000000, 0.0011982400000000 ] - [ -0.0012482400000000, 0.0000000000000000, -0.0000129500000000 ] - [ 0.0023365200000000, 0.0000000000000000, 0.0011922300000000 ] - [ -0.0031992100000000, -0.0045598800000000, -0.0066403400000000 ] - [ 0.0034495800000000, 0.0008227600000000, 0.0010748800000000 ] - [ -0.0031992100000000, 0.0045598800000000, -0.0066403400000000 ] - [ 0.0034495800000000, -0.0008227600000000, 0.0010748800000000 ] - [ -0.0018110200000000, 0.0000000000000000, 0.0007809500000000 ] - [ 0.0004476400000000, 0.0000000000000000, -0.0006455400000000 ] - [ -0.0018764000000000, 0.0000000000000000, 0.0004024600000000 ] - [ 0.0004443600000000, 0.0000000000000000, -0.0006272500000000 ] - [ -0.0025378400000000, -0.0000250500000000, 0.0000685500000000 ] - [ 0.0009493400000000, 0.0000634300000000, 0.0015481700000000 ] - [ -0.0025378400000000, 0.0000250500000000, 0.0000685500000000 ] - [ 0.0009493400000000, -0.0000634300000000, 0.0015481700000000 ] - [ 0.0083623600000000, -0.0120141900000000, 0.0075367300000000 ] - [ 0.0032285700000000, 0.0001459300000000, 0.0017754900000000 ] - [ 0.0083623600000000, 0.0120141900000000, 0.0075367300000000 ] - [ 0.0032285700000000, -0.0001459300000000, 0.0017754900000000 ] - [ 0.0000155800000000, -0.0001828500000000, 0.0025455800000000 ] - [ 0.0028166500000000, 0.0000299400000000, -0.0003414700000000 ] - [ 0.0000155800000000, 0.0001828500000000, 0.0025455800000000 ] - [ 0.0028166500000000, -0.0000299400000000, -0.0003414700000000 ] - [ -0.0017337200000000, -0.0000378400000000, -0.0015733800000000 ] - [ -0.0006899400000000, 0.0000076800000000, -0.0009634700000000 ] - [ -0.0017337200000000, 0.0000378400000000, -0.0015733800000000 ] - [ -0.0006899400000000, -0.0000076800000000, -0.0009634700000000 ] - [ 0.0200852800000000, 0.0000000000000000, -0.0125121800000000 ] - [ 0.0202921800000000, 0.0000000000000000, 0.0090408600000000 ] - [ 0.0026253300000000, 0.0000000000000000, 0.0005718300000000 ] - [ 0.0026156500000000, 0.0000000000000000, 0.0022349500000000 ] - [ -0.0007025500000000, 0.0000000000000000, 0.0012932700000000 ] - [ -0.0000451500000000, 0.0000000000000000, -0.0027887100000000 ] - [ -0.0007790100000000, 0.0000000000000000, 0.0015424500000000 ] - [ -0.0000683000000000, 0.0000000000000000, -0.0030439300000000 ] - [ -0.0002200300000000, 0.0000000000000000, -0.0015983400000000 ] - [ -0.0002100900000000, 0.0000000000000000, -0.0025635100000000 ] - [ -0.0002136800000000, 0.0000000000000000, -0.0015613200000000 ] - [ -0.0000753100000000, 0.0000000000000000, -0.0025896300000000 ] - [ 0.0011736700000000, 0.0000000000000000, -0.0038266900000000 ] - [ 0.0002009500000000, 0.0000000000000000, 0.0013647000000000 ] - [ 0.0013102600000000, 0.0000000000000000, -0.0028653700000000 ] - [ 0.0003064300000000, 0.0000000000000000, 0.0007988900000000 ] - [ 0.0034870500000000, -0.0002360500000000, 0.0002601400000000 ] - [ 0.0101828300000000, 0.0127812200000000, -0.0049439600000000 ] - [ 0.0034870500000000, 0.0002360500000000, 0.0002601400000000 ] - [ 0.0101828300000000, -0.0127812200000000, -0.0049439600000000 ] - [ -0.0004121800000000, 0.0000000000000000, -0.0002256000000000 ] - [ -0.0009096500000000, 0.0000000000000000, 0.0002026100000000 ] - [ -0.0004312000000000, 0.0000000000000000, -0.0000884900000000 ] - [ -0.0008961200000000, 0.0000000000000000, 0.0001220000000000 ] - [ 0.0021244400000000, -0.0000800300000000, 0.0002216200000000 ] - [ -0.0029345300000000, 0.0002161800000000, -0.0033378300000000 ] - [ 0.0021244400000000, 0.0000800300000000, 0.0002216200000000 ] - [ -0.0029345300000000, -0.0002161800000000, -0.0033378300000000 ] - [ 0.0031006100000000, -0.0008808800000000, -0.0032384400000000 ] - [ -0.0043313000000000, 0.0048248100000000, 0.0041524700000000 ] - [ 0.0031006100000000, 0.0008808800000000, -0.0032384400000000 ] - [ -0.0043313000000000, -0.0048248100000000, 0.0041524700000000 ] - [ 0.0020899900000000, -0.0000655000000000, -0.0009524000000000 ] - [ -0.0000311700000000, 0.0000310100000000, -0.0005792600000000 ] - [ 0.0020899900000000, 0.0000655000000000, -0.0009524000000000 ] - [ -0.0000311700000000, -0.0000310100000000, -0.0005792600000000 ] - [ -0.0005449700000000, -0.0000038900000000, 0.0016957300000000 ] - [ -0.0018632300000000, -0.0000908200000000, 0.0004867600000000 ] - [ -0.0005449700000000, 0.0000038900000000, 0.0016957300000000 ] - [ -0.0018632300000000, 0.0000908200000000, 0.0004867600000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0153717400000000, 0.0006970500000000, -0.0001497000000000 ] - [ 0.0050985800000000, -0.0000051000000000, -0.0006946900000000 ] - [ -0.0153717400000000, -0.0006970500000000, -0.0001497000000000 ] - [ 0.0050985800000000, 0.0000051000000000, -0.0006946900000000 ] - [ 0.0000429000000000, -0.0000816800000000, -0.0001020800000000 ] - [ 0.0024128900000000, -0.0000117900000000, -0.0001466700000000 ] - [ 0.0000429000000000, 0.0000816800000000, -0.0001020800000000 ] - [ 0.0024128900000000, 0.0000117900000000, -0.0001466700000000 ] - [ -0.0540118000000000, 0.0000000000000000, 0.0142076200000000 ] - [ 0.0060961000000000, 0.0000000000000000, -0.0024919900000000 ] - [ -0.0053622000000000, 0.0000000000000000, -0.0020238400000000 ] - [ 0.0027817400000000, 0.0000000000000000, -0.0000775700000000 ] - [ -0.0026816800000000, 0.0000000000000000, -0.0016092500000000 ] - [ -0.0003910400000000, 0.0000000000000000, 0.0003796800000000 ] - [ -0.0024782900000000, 0.0000000000000000, -0.0014569000000000 ] - [ -0.0005276200000000, 0.0000000000000000, 0.0002277700000000 ] - [ 0.0021668600000000, -0.0030557800000000, -0.0039032500000000 ] - [ 0.0029897700000000, 0.0025314300000000, 0.0046905500000000 ] - [ 0.0021668600000000, 0.0030557800000000, -0.0039032500000000 ] - [ 0.0029897700000000, -0.0025314300000000, 0.0046905500000000 ] - [ 0.0014338400000000, -0.0000357700000000, 0.0003241600000000 ] - [ 0.0012895300000000, -0.0000062000000000, -0.0002308200000000 ] - [ 0.0014338400000000, 0.0000357700000000, 0.0003241600000000 ] - [ 0.0012895300000000, 0.0000062000000000, -0.0002308200000000 ] - [ 0.0067558500000000, 0.0000000000000000, 0.0024413000000000 ] - [ -0.0391703000000000, 0.0000000000000000, -0.0218032600000000 ] - [ 0.0023269200000000, 0.0000000000000000, 0.0000084300000000 ] - [ -0.0055842100000000, 0.0000000000000000, 0.0025928000000000 ] - [ 0.0001914300000000, 0.0000000000000000, 0.0016267300000000 ] - [ -0.0035827800000000, 0.0000000000000000, -0.0013112700000000 ] - [ 0.0001426500000000, 0.0000000000000000, 0.0015996900000000 ] - [ -0.0029907100000000, 0.0000000000000000, -0.0011786400000000 ] - [ -0.0104792600000000, 0.0000345900000000, -0.0007056500000000 ] - [ 0.0037011900000000, -0.0000056800000000, -0.0001718800000000 ] - [ -0.0104792600000000, -0.0000345900000000, -0.0007056500000000 ] - [ 0.0037011900000000, 0.0000056800000000, -0.0001718800000000 ] - [ -0.0014161400000000, 0.0000000000000000, 0.0022145200000000 ] - [ 0.0033787800000000, 0.0000000000000000, -0.0017760200000000 ] - [ -0.0025559600000000, 0.0000000000000000, 0.0013415200000000 ] - [ 0.0033429000000000, 0.0000000000000000, -0.0016564400000000 ] - [ 0.0056361700000000, -0.0001458100000000, 0.0061967500000000 ] - [ 0.0045227200000000, -0.0000916300000000, -0.0068806000000000 ] - [ 0.0056361700000000, 0.0001458100000000, 0.0061967500000000 ] - [ 0.0045227200000000, 0.0000916300000000, -0.0068806000000000 ] - [ 0.0029895800000000, 0.0000000000000000, -0.0008598700000000 ] - [ -0.0014857400000000, 0.0000000000000000, 0.0012288600000000 ] - [ 0.0026234700000000, 0.0000000000000000, -0.0006116700000000 ] - [ -0.0012300900000000, 0.0000000000000000, 0.0010801900000000 ] - [ 0.1686911900000000, 0.0000000000000000, 0.0040674200000000 ] - [ -0.0035594500000000, 0.0000000000000000, -0.0014794000000000 ] - [ 0.0084718300000000, 0.0000000000000000, -0.0014409000000000 ] - [ -0.0018452100000000, 0.0000000000000000, -0.0011958100000000 ] - [ 0.0004855600000000, 0.0000000000000000, 0.0008541600000000 ] - [ -0.0021809000000000, 0.0000000000000000, 0.0007985600000000 ] - [ 0.0005735000000000, 0.0000000000000000, 0.0007939900000000 ] - [ -0.0021169700000000, 0.0000000000000000, 0.0008123000000000 ] - [ 0.0008673700000000, 0.0000000000000000, 0.0016812900000000 ] - [ -0.0011874100000000, 0.0000000000000000, 0.0024976400000000 ] - [ 0.0007711300000000, 0.0000000000000000, 0.0017181900000000 ] - [ -0.0011109800000000, 0.0000000000000000, 0.0024571300000000 ] - [ 0.0067231000000000, 0.0000000000000000, -0.0010254500000000 ] - [ -0.0009982000000000, 0.0000000000000000, 0.0008626500000000 ] - [ 0.0026211700000000, 0.0000000000000000, 0.0021737900000000 ] - [ -0.0010104800000000, 0.0000000000000000, 0.0008689400000000 ] - [ 0.0046025700000000, 0.0045864100000000, 0.0065810600000000 ] - [ -0.0020887500000000, -0.0008160600000000, -0.0011372600000000 ] - [ 0.0046025700000000, -0.0045864100000000, 0.0065810600000000 ] - [ -0.0020887500000000, 0.0008160600000000, -0.0011372600000000 ] - [ 0.0004565500000000, 0.0000000000000000, -0.0008135900000000 ] - [ -0.0018093100000000, 0.0000000000000000, 0.0005853700000000 ] - [ 0.0005206400000000, 0.0000000000000000, -0.0004429400000000 ] - [ -0.0018063600000000, 0.0000000000000000, 0.0005675100000000 ] - [ 0.0012101200000000, 0.0000262600000000, 0.0020087100000000 ] - [ -0.0022815900000000, -0.0000627100000000, 0.0005283800000000 ] - [ 0.0012101200000000, -0.0000262600000000, 0.0020087100000000 ] - [ -0.0022815900000000, 0.0000627100000000, 0.0005283800000000 ] - [ -0.0080177200000000, 0.0121478300000000, -0.0034475800000000 ] - [ -0.0028714700000000, -0.0001431800000000, 0.0023608800000000 ] - [ -0.0080177200000000, -0.0121478300000000, -0.0034475800000000 ] - [ -0.0028714700000000, 0.0001431800000000, 0.0023608800000000 ] - [ 0.0022962800000000, 0.0001801700000000, -0.0008114000000000 ] - [ -0.0005415900000000, -0.0000299300000000, 0.0020787400000000 ] - [ 0.0022962800000000, -0.0001801700000000, -0.0008114000000000 ] - [ -0.0005415900000000, 0.0000299300000000, 0.0020787400000000 ] - [ -0.0006740300000000, 0.0000377100000000, -0.0008342800000000 ] - [ -0.0017277400000000, -0.0000075400000000, -0.0014477500000000 ] - [ -0.0006740300000000, -0.0000377100000000, -0.0008342800000000 ] - [ -0.0017277400000000, 0.0000075400000000, -0.0014477500000000 ] - [ -0.0179180200000000, 0.0000000000000000, 0.0150956400000000 ] - [ -0.0177102600000000, 0.0000000000000000, -0.0065873100000000 ] - [ -0.0002024100000000, 0.0000000000000000, 0.0018429100000000 ] - [ -0.0002122400000000, 0.0000000000000000, 0.0001807400000000 ] - [ -0.0015639100000000, 0.0000000000000000, -0.0030504600000000 ] - [ -0.0022494000000000, 0.0000000000000000, 0.0010424900000000 ] - [ -0.0014909600000000, 0.0000000000000000, -0.0033011600000000 ] - [ -0.0022236700000000, 0.0000000000000000, 0.0012940700000000 ] - [ -0.0001259600000000, 0.0000000000000000, -0.0025390600000000 ] - [ -0.0001715900000000, 0.0000000000000000, -0.0015862100000000 ] - [ -0.0001355200000000, 0.0000000000000000, -0.0025783300000000 ] - [ -0.0003047400000000, 0.0000000000000000, -0.0015606900000000 ] - [ 0.0001562100000000, 0.0000000000000000, 0.0017803300000000 ] - [ 0.0011245500000000, 0.0000000000000000, -0.0034193800000000 ] - [ 0.0000178200000000, 0.0000000000000000, 0.0008095200000000 ] - [ 0.0010189100000000, 0.0000000000000000, -0.0028582200000000 ] - [ -0.0021270600000000, 0.0002404600000000, -0.0002142300000000 ] - [ -0.0087902000000000, -0.0126514700000000, 0.0049568500000000 ] - [ -0.0021270600000000, -0.0002404600000000, -0.0002142300000000 ] - [ -0.0087902000000000, 0.0126514700000000, 0.0049568500000000 ] - [ -0.0009417600000000, 0.0000000000000000, 0.0003005400000000 ] - [ -0.0004498900000000, 0.0000000000000000, -0.0001297500000000 ] - [ -0.0009228000000000, 0.0000000000000000, 0.0001619200000000 ] - [ -0.0004630500000000, 0.0000000000000000, -0.0000495800000000 ] - [ -0.0034535900000000, 0.0000804900000000, -0.0022976100000000 ] - [ 0.0015446300000000, -0.0002188900000000, 0.0012793200000000 ] - [ -0.0034535900000000, -0.0000804900000000, -0.0022976100000000 ] - [ 0.0015446300000000, 0.0002188900000000, 0.0012793200000000 ] - [ -0.0027430500000000, 0.0008914000000000, -0.0009120600000000 ] - [ 0.0046641300000000, -0.0047865600000000, -0.0083014400000000 ] - [ -0.0027430500000000, -0.0008914000000000, -0.0009120600000000 ] - [ 0.0046641300000000, 0.0047865600000000, -0.0083014400000000 ] - [ 0.0001900900000000, 0.0000662500000000, -0.0007808900000000 ] - [ 0.0023122200000000, -0.0000308700000000, -0.0011533900000000 ] - [ 0.0001900900000000, -0.0000662500000000, -0.0007808900000000 ] - [ 0.0023122200000000, 0.0000308700000000, -0.0011533900000000 ] - [ -0.0018643200000000, 0.0000037900000000, 0.0007250400000000 ] - [ -0.0005568200000000, 0.0000897700000000, 0.0019521300000000 ] - [ -0.0018643200000000, -0.0000037900000000, 0.0007250400000000 ] - [ -0.0005568200000000, -0.0000897700000000, 0.0019521300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011817600000000, 0.0079236300000000, 0.0011538100000000 ] - [ 0.0014793700000000, -0.0000019200000000, -0.0003912400000000 ] - [ 0.0018402000000000, 0.0069303400000000, -0.0030182200000000 ] - [ 0.0015291500000000, -0.0000049000000000, -0.0006455700000000 ] - [ 0.0013331800000000, 0.0000114400000000, -0.0000449100000000 ] - [ 0.0012890600000000, 0.0000000500000000, -0.0000578000000000 ] - [ 0.0012535500000000, 0.0000057800000000, -0.0001023600000000 ] - [ 0.0012925400000000, 0.0000000900000000, -0.0001001000000000 ] - [ -0.0012183300000000, 0.0103698700000000, -0.0001193500000000 ] - [ -0.0012766800000000, 0.0010500200000000, -0.0001031200000000 ] - [ -0.0012598400000000, -0.0075220300000000, -0.0001156400000000 ] - [ -0.0012936900000000, -0.0010928900000000, -0.0000930400000000 ] - [ -0.0015053500000000, 0.0004261100000000, -0.0005043200000000 ] - [ -0.0015052100000000, 0.0000659500000000, -0.0005067200000000 ] - [ -0.0015056500000000, -0.0004337400000000, -0.0005049800000000 ] - [ -0.0015058400000000, -0.0000659500000000, -0.0005074900000000 ] - [ 0.0024730400000000, 0.0000644400000000, 0.0000805800000000 ] - [ 0.0008117200000000, 0.0000028200000000, 0.0000474200000000 ] - [ 0.0005359600000000, 0.0000406700000000, 0.0009643300000000 ] - [ 0.0022050800000000, -0.0000230300000000, 0.0009951800000000 ] - [ 0.0013320800000000, 0.0000023200000000, 0.0001375700000000 ] - [ 0.0011930200000000, 0.0000010500000000, 0.0002197100000000 ] - [ 0.0012510000000000, -0.0000008500000000, 0.0000435000000000 ] - [ 0.0013797000000000, -0.0000002500000000, -0.0000347600000000 ] - [ -0.0013075500000000, 0.0006904200000000, 0.0000689400000000 ] - [ -0.0013490900000000, 0.0092177400000000, 0.0000105200000000 ] - [ -0.0012914100000000, -0.0006961900000000, 0.0000768800000000 ] - [ -0.0013149700000000, -0.0076175700000000, 0.0000472700000000 ] - [ -0.0015052200000000, 0.0003694200000000, 0.0005138500000000 ] - [ -0.0015011400000000, 0.0023189200000000, 0.0005233600000000 ] - [ -0.0015038900000000, -0.0003766900000000, 0.0005136100000000 ] - [ -0.0015192100000000, -0.0021870100000000, 0.0005361600000000 ] - [ -0.0010581900000000, -0.0000536000000000, -0.0033093300000000 ] - [ -0.0007004000000000, 0.0000055800000000, -0.0002689900000000 ] - [ -0.0002936900000000, -0.0000626100000000, 0.0029620800000000 ] - [ -0.0006540000000000, 0.0000047300000000, -0.0000925200000000 ] - [ 0.0006756800000000, 0.0010892200000000, -0.0001813200000000 ] - [ 0.0006704500000000, 0.0006811700000000, -0.0001807500000000 ] - [ 0.0007091700000000, -0.0008094300000000, -0.0001622600000000 ] - [ 0.0006693600000000, -0.0006814500000000, -0.0001805600000000 ] - [ 0.0026457200000000, 0.0000759700000000, 0.0031291400000000 ] - [ -0.0054545800000000, 0.0002269700000000, 0.0033790900000000 ] - [ -0.0039824600000000, 0.0000690200000000, -0.0027817900000000 ] - [ 0.0040650200000000, 0.0002187900000000, -0.0030345700000000 ] - [ 0.0006738200000000, 0.0000614300000000, 0.0001911900000000 ] - [ 0.0006770400000000, 0.0004753400000000, 0.0001949000000000 ] - [ 0.0006753900000000, -0.0000594100000000, 0.0001902000000000 ] - [ 0.0006769700000000, -0.0004761200000000, 0.0001934200000000 ] - [ 0.0011436700000000, -0.0694088700000000, -0.0002025600000000 ] - [ 0.0012071100000000, -0.0003847300000000, -0.0012020600000000 ] - [ 0.0012030800000000, 0.0111172000000000, -0.0011781200000000 ] - [ 0.0012080500000000, 0.0003358300000000, -0.0012063700000000 ] - [ -0.0011420900000000, -0.0010930400000000, 0.0008633400000000 ] - [ -0.0011408900000000, -0.0000710800000000, 0.0008678200000000 ] - [ -0.0011417300000000, 0.0010671900000000, 0.0008644800000000 ] - [ -0.0011409500000000, 0.0000686200000000, 0.0008676200000000 ] - [ -0.0001830300000000, -0.0001130700000000, 0.0020708200000000 ] - [ -0.0001827300000000, -0.0000161200000000, 0.0020735300000000 ] - [ -0.0001827100000000, 0.0000914500000000, 0.0020711500000000 ] - [ -0.0001828800000000, 0.0000156300000000, 0.0020738300000000 ] - [ 0.0006645200000000, -0.0074577600000000, 0.0010845700000000 ] - [ 0.0006670200000000, -0.0002866700000000, 0.0010367000000000 ] - [ 0.0006424400000000, 0.0158379100000000, 0.0009791500000000 ] - [ 0.0006672100000000, 0.0002903500000000, 0.0010363300000000 ] - [ -0.0011904900000000, 0.0013805700000000, 0.0031213500000000 ] - [ 0.0007708900000000, 0.0000482100000000, 0.0000237200000000 ] - [ 0.0025383800000000, 0.0014198600000000, -0.0031806700000000 ] - [ 0.0005820400000000, 0.0000566100000000, -0.0000819200000000 ] - [ -0.0006792400000000, -0.0000281700000000, -0.0000315700000000 ] - [ -0.0006769500000000, -0.0000514200000000, -0.0000342500000000 ] - [ -0.0006804800000000, -0.0001265600000000, -0.0000428500000000 ] - [ -0.0006769600000000, 0.0000542600000000, -0.0000342500000000 ] - [ -0.0009871300000000, -0.0000544600000000, 0.0018495200000000 ] - [ -0.0005981700000000, 0.0000022800000000, 0.0011342400000000 ] - [ -0.0003420200000000, -0.0000537200000000, 0.0002095800000000 ] - [ -0.0007344000000000, 0.0000032600000000, 0.0009280700000000 ] - [ -0.0103502400000000, 0.0048725600000000, 0.0011237600000000 ] - [ 0.0017012800000000, -0.0001038700000000, 0.0023397400000000 ] - [ 0.0106210800000000, 0.0048992900000000, 0.0030501600000000 ] - [ -0.0013147800000000, -0.0000987400000000, 0.0018307400000000 ] - [ 0.0012522400000000, 0.0001076400000000, -0.0002063200000000 ] - [ 0.0017445600000000, 0.0000004900000000, 0.0002971600000000 ] - [ 0.0010079100000000, 0.0001220600000000, 0.0019421300000000 ] - [ 0.0005443600000000, 0.0000013600000000, 0.0014387000000000 ] - [ -0.0012456700000000, -0.0000006100000000, -0.0011737800000000 ] - [ -0.0011978300000000, -0.0000001300000000, -0.0012223600000000 ] - [ -0.0011701000000000, 0.0000005200000000, -0.0012571300000000 ] - [ -0.0012130300000000, 0.0000002000000000, -0.0012060000000000 ] - [ 0.0012702500000000, 0.0006200800000000, 0.0011648100000000 ] - [ 0.0011282700000000, 0.0006200400000000, 0.0011798400000000 ] - [ 0.0012049300000000, 0.0008892200000000, 0.0012175200000000 ] - [ 0.0012101600000000, 0.0008892400000000, 0.0012185100000000 ] - [ -0.0011418200000000, -0.0014743200000000, -0.0008666100000000 ] - [ -0.0011355000000000, -0.0025222100000000, -0.0008678700000000 ] - [ -0.0011447100000000, 0.0015011100000000, -0.0008659600000000 ] - [ -0.0011345900000000, 0.0023509700000000, -0.0008689400000000 ] - [ -0.0001862800000000, -0.0001686500000000, -0.0020798000000000 ] - [ -0.0001822000000000, -0.0001944400000000, -0.0020799300000000 ] - [ -0.0001921000000000, 0.0002124300000000, -0.0020845400000000 ] - [ -0.0001801100000000, 0.0001934200000000, -0.0020808100000000 ] - [ 0.0006665400000000, -0.0002459400000000, -0.0010427800000000 ] - [ 0.0006662300000000, -0.0001690900000000, -0.0010413800000000 ] - [ 0.0006670300000000, 0.0002633700000000, -0.0010388300000000 ] - [ 0.0006657000000000, 0.0001905900000000, -0.0010383200000000 ] - [ -0.0003428500000000, -0.0000734000000000, 0.0002648500000000 ] - [ 0.0129407100000000, 0.0065147800000000, -0.0011777200000000 ] - [ 0.0016933300000000, -0.0000692400000000, -0.0001874000000000 ] - [ -0.0114533500000000, 0.0065194000000000, 0.0012623100000000 ] - [ -0.0006799700000000, -0.0000116200000000, 0.0000261900000000 ] - [ -0.0006801600000000, -0.0000472100000000, 0.0000249100000000 ] - [ -0.0006802500000000, 0.0000135500000000, 0.0000263900000000 ] - [ -0.0006799400000000, 0.0000442300000000, 0.0000256100000000 ] - [ -0.0014243500000000, 0.0000421800000000, -0.0015995800000000 ] - [ 0.0024218700000000, -0.0000849100000000, -0.0048728000000000 ] - [ 0.0000885100000000, 0.0000430200000000, -0.0004680100000000 ] - [ -0.0036924000000000, -0.0000673100000000, 0.0027758300000000 ] - [ 0.0000933400000000, 0.0000323200000000, -0.0020654600000000 ] - [ 0.0015556300000000, 0.0006891200000000, 0.0000314600000000 ] - [ 0.0002808900000000, 0.0000391800000000, -0.0020876000000000 ] - [ -0.0011807800000000, 0.0007310500000000, -0.0041829200000000 ] - [ 0.0011388900000000, -0.0000003800000000, -0.0008253600000000 ] - [ 0.0013164100000000, -0.0000045200000000, -0.0003498400000000 ] - [ 0.0011430300000000, 0.0000003600000000, -0.0009172500000000 ] - [ 0.0009622000000000, -0.0000034300000000, -0.0013957200000000 ] - [ -0.0012111800000000, 0.0000045700000000, 0.0011624700000000 ] - [ -0.0012962200000000, 0.0000224600000000, 0.0009083900000000 ] - [ -0.0012035400000000, 0.0000052400000000, 0.0012539800000000 ] - [ -0.0011156600000000, 0.0000267600000000, 0.0014933500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0019605400000000, 0.0034008200000000, 0.0137685300000000 ] - [ 0.0014480700000000, -0.0001281900000000, 0.0009167500000000 ] - [ 0.0019605400000000, -0.0034008200000000, 0.0137685300000000 ] - [ 0.0014480700000000, 0.0001281900000000, 0.0009167500000000 ] - [ 0.0008539000000000, 0.0003769500000000, -0.0039449600000000 ] - [ 0.0010397400000000, 0.0000061000000000, -0.0014084600000000 ] - [ 0.0008539000000000, -0.0003769500000000, -0.0039449600000000 ] - [ 0.0010397400000000, -0.0000061000000000, -0.0014084600000000 ] - [ -0.0246490700000000, 0.0000000000000000, 0.0187428800000000 ] - [ -0.0044051400000000, 0.0000000000000000, 0.0040331300000000 ] - [ -0.0020440200000000, 0.0000000000000000, 0.0068591700000000 ] - [ -0.0015933000000000, 0.0000000000000000, 0.0021595800000000 ] - [ -0.0012555200000000, 0.0000000000000000, -0.0036712700000000 ] - [ -0.0019342900000000, 0.0000000000000000, -0.0023264600000000 ] - [ -0.0012346000000000, 0.0000000000000000, -0.0035009400000000 ] - [ -0.0018293300000000, 0.0000000000000000, -0.0021906000000000 ] - [ 0.0034311200000000, -0.0014079100000000, -0.0013511500000000 ] - [ -0.0003940700000000, -0.0021680100000000, -0.0017517200000000 ] - [ 0.0034311200000000, 0.0014079100000000, -0.0013511500000000 ] - [ -0.0003940700000000, 0.0021680100000000, -0.0017517200000000 ] - [ 0.0007778300000000, 0.0001992300000000, -0.0022184500000000 ] - [ 0.0025865800000000, 0.0000432800000000, -0.0023947800000000 ] - [ 0.0007778300000000, -0.0001992300000000, -0.0022184500000000 ] - [ 0.0025865800000000, -0.0000432800000000, -0.0023947800000000 ] - [ 0.0012784400000000, 0.0000000000000000, 0.0030848100000000 ] - [ 0.0222525800000000, 0.0000000000000000, 0.0283497800000000 ] - [ -0.0007418300000000, 0.0000000000000000, 0.0020902000000000 ] - [ -0.0009998900000000, 0.0000000000000000, 0.0068045500000000 ] - [ -0.0025626300000000, 0.0000000000000000, 0.0004848000000000 ] - [ 0.0041491900000000, 0.0000000000000000, -0.0052960400000000 ] - [ -0.0023877700000000, 0.0000000000000000, 0.0004319200000000 ] - [ 0.0015528800000000, 0.0000000000000000, -0.0033719900000000 ] - [ -0.0002918500000000, -0.0010657000000000, -0.0062053300000000 ] - [ -0.0009769000000000, -0.0000547000000000, -0.0007519300000000 ] - [ -0.0002918500000000, 0.0010657000000000, -0.0062053300000000 ] - [ -0.0009769000000000, 0.0000547000000000, -0.0007519300000000 ] - [ -0.0096250600000000, 0.0000000000000000, -0.0069289600000000 ] - [ 0.0022283700000000, 0.0000000000000000, -0.0004998000000000 ] - [ -0.0051494500000000, 0.0000000000000000, -0.0042560000000000 ] - [ 0.0020546400000000, 0.0000000000000000, -0.0005345700000000 ] - [ -0.0034528200000000, 0.0002135000000000, 0.0032508400000000 ] - [ 0.0036175500000000, 0.0003970400000000, 0.0039865400000000 ] - [ -0.0034528200000000, -0.0002135000000000, 0.0032508400000000 ] - [ 0.0036175500000000, -0.0003970400000000, 0.0039865400000000 ] - [ 0.0011879900000000, 0.0000000000000000, -0.0019281000000000 ] - [ 0.0003494000000000, 0.0000000000000000, -0.0038112700000000 ] - [ 0.0010119300000000, 0.0000000000000000, -0.0017621800000000 ] - [ 0.0004083300000000, 0.0000000000000000, -0.0034723400000000 ] - [ -0.0062435200000000, 0.0000000000000000, -0.1034167600000000 ] - [ 0.0014698400000000, 0.0000000000000000, -0.0028253200000000 ] - [ 0.0014090300000000, 0.0000000000000000, -0.0089513000000000 ] - [ 0.0011885000000000, 0.0000000000000000, -0.0023175400000000 ] - [ -0.0007506200000000, 0.0000000000000000, 0.0031823900000000 ] - [ -0.0009479800000000, 0.0000000000000000, 0.0012449000000000 ] - [ -0.0008323700000000, 0.0000000000000000, 0.0028087200000000 ] - [ -0.0009470000000000, 0.0000000000000000, 0.0012661500000000 ] - [ -0.0008636100000000, 0.0000000000000000, 0.0046343300000000 ] - [ -0.0004035800000000, 0.0000000000000000, 0.0030442800000000 ] - [ -0.0007852800000000, 0.0000000000000000, 0.0043871200000000 ] - [ -0.0003856800000000, 0.0000000000000000, 0.0030062500000000 ] - [ 0.0054827500000000, 0.0000000000000000, 0.0287408300000000 ] - [ 0.0004646600000000, 0.0000000000000000, 0.0003978200000000 ] - [ 0.0040024800000000, 0.0000000000000000, 0.0101248500000000 ] - [ 0.0004754500000000, 0.0000000000000000, 0.0004634900000000 ] - [ -0.0018377300000000, 0.0048289400000000, 0.0027494700000000 ] - [ 0.0014823300000000, 0.0006932400000000, -0.0004485000000000 ] - [ -0.0018377300000000, -0.0048289400000000, 0.0027494700000000 ] - [ 0.0014823300000000, -0.0006932400000000, -0.0004485000000000 ] - [ -0.0005336100000000, 0.0000000000000000, 0.0046858900000000 ] - [ -0.0010439200000000, 0.0000000000000000, 0.0006145200000000 ] - [ -0.0006597100000000, 0.0000000000000000, 0.0027354800000000 ] - [ -0.0009941400000000, 0.0000000000000000, 0.0005906900000000 ] - [ -0.0017856700000000, 0.0000123900000000, 0.0033149000000000 ] - [ -0.0001143200000000, 0.0000751300000000, 0.0019493500000000 ] - [ -0.0017856700000000, -0.0000123900000000, 0.0033149000000000 ] - [ -0.0001143200000000, -0.0000751300000000, 0.0019493500000000 ] - [ 0.0035631400000000, 0.0000171400000000, -0.0042834600000000 ] - [ -0.0011466300000000, 0.0003287400000000, 0.0000341400000000 ] - [ 0.0035631400000000, -0.0000171400000000, -0.0042834600000000 ] - [ -0.0011466300000000, -0.0003287400000000, 0.0000341400000000 ] - [ 0.0041673400000000, -0.0008626700000000, 0.0007720000000000 ] - [ 0.0006612900000000, -0.0000521800000000, 0.0007995700000000 ] - [ 0.0041673400000000, 0.0008626700000000, 0.0007720000000000 ] - [ 0.0006612900000000, 0.0000521800000000, 0.0007995700000000 ] - [ -0.0008372400000000, -0.0000413000000000, 0.0008320700000000 ] - [ -0.0014463000000000, 0.0000080600000000, 0.0000162000000000 ] - [ -0.0008372400000000, 0.0000413000000000, 0.0008320700000000 ] - [ -0.0014463000000000, -0.0000080600000000, 0.0000162000000000 ] - [ -0.0065825600000000, 0.0000000000000000, 0.0071718300000000 ] - [ 0.0150407500000000, 0.0000000000000000, 0.0072078600000000 ] - [ 0.0001776700000000, 0.0000000000000000, -0.0003060200000000 ] - [ 0.0018412500000000, 0.0000000000000000, -0.0003087600000000 ] - [ 0.0004957400000000, 0.0000000000000000, -0.0020821300000000 ] - [ -0.0027016600000000, 0.0000000000000000, -0.0013925400000000 ] - [ 0.0000298600000000, 0.0000000000000000, -0.0018622500000000 ] - [ -0.0025215700000000, 0.0000000000000000, -0.0013426900000000 ] - [ 0.0026413600000000, 0.0000000000000000, 0.0005772700000000 ] - [ -0.0015432200000000, 0.0000000000000000, -0.0011492900000000 ] - [ 0.0017621900000000, 0.0000000000000000, -0.0001788500000000 ] - [ -0.0011958900000000, 0.0000000000000000, -0.0012896100000000 ] - [ 0.0000338000000000, 0.0000000000000000, 0.0007823000000000 ] - [ 0.0006858500000000, 0.0000000000000000, 0.0008328400000000 ] - [ -0.0000184500000000, 0.0000000000000000, 0.0002111900000000 ] - [ 0.0008185000000000, 0.0000000000000000, 0.0003285100000000 ] - [ 0.0016671700000000, 0.0002640800000000, -0.0018821300000000 ] - [ -0.0018416800000000, -0.0000512500000000, -0.0073159000000000 ] - [ 0.0016671700000000, -0.0002640800000000, -0.0018821300000000 ] - [ -0.0018416800000000, 0.0000512500000000, -0.0073159000000000 ] - [ -0.0003113700000000, 0.0000000000000000, 0.0017038200000000 ] - [ -0.0002492200000000, 0.0000000000000000, 0.0019853600000000 ] - [ -0.0003198000000000, 0.0000000000000000, 0.0015585900000000 ] - [ -0.0002863900000000, 0.0000000000000000, 0.0018550500000000 ] - [ -0.0000156000000000, -0.0000570700000000, -0.0014001900000000 ] - [ -0.0059392500000000, -0.0009993100000000, -0.0001918000000000 ] - [ -0.0000156000000000, 0.0000570700000000, -0.0014001900000000 ] - [ -0.0059392500000000, 0.0009993100000000, -0.0001918000000000 ] - [ -0.0003673700000000, 0.0004027500000000, -0.0024324700000000 ] - [ 0.0016121400000000, 0.0050096000000000, 0.0005147500000000 ] - [ -0.0003673700000000, -0.0004027500000000, -0.0024324700000000 ] - [ 0.0016121400000000, -0.0050096000000000, 0.0005147500000000 ] - [ 0.0010190200000000, 0.0000446000000000, -0.0002966800000000 ] - [ 0.0017379900000000, 0.0000957600000000, 0.0008453100000000 ] - [ 0.0010190200000000, -0.0000446000000000, -0.0002966800000000 ] - [ 0.0017379900000000, -0.0000957600000000, 0.0008453100000000 ] - [ -0.0007220900000000, -0.0000455800000000, 0.0017482500000000 ] - [ -0.0019364000000000, -0.0002906500000000, 0.0036744600000000 ] - [ -0.0007220900000000, 0.0000455800000000, 0.0017482500000000 ] - [ -0.0019364000000000, 0.0002906500000000, 0.0036744600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010846600000000, -0.0027273400000000, -0.0152184800000000 ] - [ 0.0015663100000000, 0.0001290900000000, -0.0019438100000000 ] - [ 0.0010846600000000, 0.0027273400000000, -0.0152184800000000 ] - [ 0.0015663100000000, -0.0001290900000000, -0.0019438100000000 ] - [ 0.0017256400000000, -0.0003833000000000, 0.0037847000000000 ] - [ 0.0015381200000000, -0.0000063300000000, 0.0012388800000000 ] - [ 0.0017256400000000, 0.0003833000000000, 0.0037847000000000 ] - [ 0.0015381200000000, 0.0000063300000000, 0.0012388800000000 ] - [ 0.0212842500000000, 0.0000000000000000, -0.0187987000000000 ] - [ 0.0018166500000000, 0.0000000000000000, -0.0041833800000000 ] - [ -0.0005351200000000, 0.0000000000000000, -0.0069887800000000 ] - [ -0.0009808900000000, 0.0000000000000000, -0.0023168500000000 ] - [ -0.0017532100000000, 0.0000000000000000, 0.0026509600000000 ] - [ -0.0010842300000000, 0.0000000000000000, 0.0013005700000000 ] - [ -0.0017759200000000, 0.0000000000000000, 0.0024802400000000 ] - [ -0.0011882800000000, 0.0000000000000000, 0.0011666600000000 ] - [ -0.0004097700000000, 0.0014145200000000, 0.0023860600000000 ] - [ 0.0034022300000000, 0.0021598000000000, 0.0027757100000000 ] - [ -0.0004097700000000, -0.0014145200000000, 0.0023860600000000 ] - [ 0.0034022300000000, -0.0021598000000000, 0.0027757100000000 ] - [ 0.0018071000000000, -0.0002020500000000, 0.0023866900000000 ] - [ -0.0000137900000000, -0.0000443500000000, 0.0025614400000000 ] - [ 0.0018071000000000, 0.0002020500000000, 0.0023866900000000 ] - [ -0.0000137900000000, 0.0000443500000000, 0.0025614400000000 ] - [ -0.0038671700000000, 0.0000000000000000, -0.0029183200000000 ] - [ -0.0235611100000000, 0.0000000000000000, -0.0276644100000000 ] - [ -0.0018412800000000, 0.0000000000000000, -0.0019175100000000 ] - [ -0.0015809700000000, 0.0000000000000000, -0.0065908600000000 ] - [ -0.0004472600000000, 0.0000000000000000, 0.0005307700000000 ] - [ -0.0072068900000000, 0.0000000000000000, 0.0063343400000000 ] - [ -0.0006242600000000, 0.0000000000000000, 0.0005836400000000 ] - [ -0.0045780900000000, 0.0000000000000000, 0.0043946400000000 ] - [ -0.0010538400000000, 0.0010491300000000, 0.0058180400000000 ] - [ -0.0003853200000000, 0.0000546800000000, 0.0003854700000000 ] - [ -0.0010538400000000, -0.0010491300000000, 0.0058180400000000 ] - [ -0.0003853200000000, -0.0000546800000000, 0.0003854700000000 ] - [ 0.0110551000000000, 0.0000000000000000, 0.0065823800000000 ] - [ -0.0008747200000000, 0.0000000000000000, 0.0001159300000000 ] - [ 0.0065241100000000, 0.0000000000000000, 0.0038799300000000 ] - [ -0.0006990000000000, 0.0000000000000000, 0.0001518000000000 ] - [ 0.0020772700000000, -0.0002183300000000, -0.0029130000000000 ] - [ -0.0049627000000000, -0.0004040000000000, -0.0036563400000000 ] - [ 0.0020772700000000, 0.0002183300000000, -0.0029130000000000 ] - [ -0.0049627000000000, 0.0004040000000000, -0.0036563400000000 ] - [ 0.0001691000000000, 0.0000000000000000, 0.0023053900000000 ] - [ 0.0010008700000000, 0.0000000000000000, 0.0041819500000000 ] - [ 0.0003459200000000, 0.0000000000000000, 0.0021389200000000 ] - [ 0.0009451200000000, 0.0000000000000000, 0.0038453700000000 ] - [ 0.0081282500000000, 0.0000000000000000, 0.1015934600000000 ] - [ 0.0009476600000000, 0.0000000000000000, 0.0004087900000000 ] - [ 0.0010014700000000, 0.0000000000000000, 0.0065515200000000 ] - [ 0.0012248900000000, 0.0000000000000000, -0.0001005700000000 ] - [ -0.0015302600000000, 0.0000000000000000, -0.0014325900000000 ] - [ -0.0013317500000000, 0.0000000000000000, 0.0004937000000000 ] - [ -0.0014493100000000, 0.0000000000000000, -0.0010669000000000 ] - [ -0.0013329400000000, 0.0000000000000000, 0.0004727300000000 ] - [ 0.0005048000000000, 0.0000000000000000, -0.0004867900000000 ] - [ 0.0000439600000000, 0.0000000000000000, 0.0011048900000000 ] - [ 0.0004258500000000, 0.0000000000000000, -0.0002403100000000 ] - [ 0.0000262800000000, 0.0000000000000000, 0.0011432900000000 ] - [ -0.0042405700000000, 0.0000000000000000, -0.0271439000000000 ] - [ 0.0008614700000000, 0.0000000000000000, 0.0016726400000000 ] - [ -0.0026913400000000, 0.0000000000000000, -0.0081054600000000 ] - [ 0.0008512600000000, 0.0000000000000000, 0.0016064300000000 ] - [ 0.0031722100000000, -0.0048048200000000, -0.0028199600000000 ] - [ -0.0001163900000000, -0.0006901900000000, 0.0003823000000000 ] - [ 0.0031722100000000, 0.0048048200000000, -0.0028199600000000 ] - [ -0.0001163900000000, 0.0006901900000000, 0.0003823000000000 ] - [ -0.0008319400000000, 0.0000000000000000, -0.0047785700000000 ] - [ -0.0003188400000000, 0.0000000000000000, -0.0006734500000000 ] - [ -0.0007062700000000, 0.0000000000000000, -0.0027992400000000 ] - [ -0.0003704100000000, 0.0000000000000000, -0.0006489900000000 ] - [ 0.0004547400000000, -0.0000120100000000, -0.0012498700000000 ] - [ -0.0012075800000000, -0.0000752000000000, 0.0001168000000000 ] - [ 0.0004547400000000, 0.0000120100000000, -0.0012498700000000 ] - [ -0.0012075800000000, 0.0000752000000000, 0.0001168000000000 ] - [ -0.0031339400000000, -0.0000660700000000, 0.0084585700000000 ] - [ 0.0014987100000000, -0.0003256000000000, 0.0041135900000000 ] - [ -0.0031339400000000, 0.0000660700000000, 0.0084585700000000 ] - [ 0.0014987100000000, 0.0003256000000000, 0.0041135900000000 ] - [ -0.0019008300000000, 0.0008743400000000, 0.0009797900000000 ] - [ 0.0016161200000000, 0.0000522900000000, 0.0009462800000000 ] - [ -0.0019008300000000, -0.0008743400000000, 0.0009797900000000 ] - [ 0.0016161200000000, -0.0000522900000000, 0.0009462800000000 ] - [ -0.0015777100000000, 0.0000421700000000, -0.0032514400000000 ] - [ -0.0009631400000000, -0.0000081100000000, -0.0024326900000000 ] - [ -0.0015777100000000, -0.0000421700000000, -0.0032514400000000 ] - [ -0.0009631400000000, 0.0000081100000000, -0.0024326900000000 ] - [ 0.0090460700000000, 0.0000000000000000, -0.0047735200000000 ] - [ -0.0125647500000000, 0.0000000000000000, -0.0047387100000000 ] - [ 0.0022329500000000, 0.0000000000000000, 0.0027143400000000 ] - [ 0.0005712600000000, 0.0000000000000000, 0.0027124900000000 ] - [ -0.0027824900000000, 0.0000000000000000, 0.0003558100000000 ] - [ 0.0004222900000000, 0.0000000000000000, -0.0003406100000000 ] - [ -0.0023135900000000, 0.0000000000000000, 0.0001351500000000 ] - [ 0.0002412900000000, 0.0000000000000000, -0.0003869500000000 ] - [ -0.0030189500000000, 0.0000000000000000, -0.0047373700000000 ] - [ 0.0011933800000000, 0.0000000000000000, -0.0029957400000000 ] - [ -0.0021284400000000, 0.0000000000000000, -0.0039694700000000 ] - [ 0.0008414200000000, 0.0000000000000000, -0.0028541300000000 ] - [ 0.0012903100000000, 0.0000000000000000, -0.0028551700000000 ] - [ 0.0006425000000000, 0.0000000000000000, -0.0028982300000000 ] - [ 0.0013430600000000, 0.0000000000000000, -0.0022827200000000 ] - [ 0.0005097800000000, 0.0000000000000000, -0.0023957300000000 ] - [ -0.0002974900000000, -0.0002637600000000, 0.0019459400000000 ] - [ 0.0031199200000000, -0.0000126900000000, 0.0073958500000000 ] - [ -0.0002974900000000, 0.0002637600000000, 0.0019459400000000 ] - [ 0.0031199200000000, 0.0000126900000000, 0.0073958500000000 ] - [ -0.0010547500000000, 0.0000000000000000, -0.0016450500000000 ] - [ -0.0011113100000000, 0.0000000000000000, -0.0019218800000000 ] - [ -0.0010459200000000, 0.0000000000000000, -0.0014984700000000 ] - [ -0.0010747600000000, 0.0000000000000000, -0.0017920000000000 ] - [ -0.0013040000000000, 0.0000569100000000, -0.0006593200000000 ] - [ 0.0046327800000000, 0.0010067700000000, -0.0018648300000000 ] - [ -0.0013040000000000, -0.0000569100000000, -0.0006593200000000 ] - [ 0.0046327800000000, -0.0010067700000000, -0.0018648300000000 ] - [ 0.0007320400000000, -0.0004046600000000, -0.0017212500000000 ] - [ -0.0012380800000000, -0.0049792300000000, -0.0046618900000000 ] - [ 0.0007320400000000, 0.0004046600000000, -0.0017212500000000 ] - [ -0.0012380800000000, 0.0049792300000000, -0.0046618900000000 ] - [ 0.0012612500000000, -0.0000447000000000, -0.0014454100000000 ] - [ 0.0005435100000000, -0.0000944600000000, -0.0025852800000000 ] - [ 0.0012612500000000, 0.0000447000000000, -0.0014454100000000 ] - [ 0.0005435100000000, 0.0000944600000000, -0.0025852800000000 ] - [ -0.0016935600000000, 0.0000460600000000, 0.0006727200000000 ] - [ -0.0004716400000000, 0.0002946000000000, -0.0012589600000000 ] - [ -0.0016935600000000, -0.0000460600000000, 0.0006727200000000 ] - [ -0.0004716400000000, -0.0002946000000000, -0.0012589600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025746500000000, 0.0000271200000000, -0.0010319300000000 ] - [ 0.0007363000000000, -0.0000132700000000, -0.0007425100000000 ] - [ 0.0025746500000000, -0.0000271200000000, -0.0010319300000000 ] - [ 0.0007363000000000, 0.0000132700000000, -0.0007425100000000 ] - [ 0.0043879000000000, -0.0004814900000000, -0.0002620300000000 ] - [ -0.0005308300000000, -0.0000488400000000, -0.0003667700000000 ] - [ 0.0043879000000000, 0.0004814900000000, -0.0002620300000000 ] - [ -0.0005308300000000, 0.0000488400000000, -0.0003667700000000 ] - [ -0.0009994800000000, 0.0000000000000000, -0.0042211200000000 ] - [ -0.0025212100000000, 0.0000000000000000, 0.0005999900000000 ] - [ -0.0004006500000000, 0.0000000000000000, -0.0028878400000000 ] - [ -0.0024119400000000, 0.0000000000000000, 0.0005164000000000 ] - [ -0.0083024800000000, 0.0000000000000000, 0.0135656600000000 ] - [ -0.0058971400000000, 0.0000000000000000, -0.0006359500000000 ] - [ -0.0005081700000000, 0.0000000000000000, 0.0055953200000000 ] - [ -0.0037575400000000, 0.0000000000000000, -0.0006937600000000 ] - [ -0.0031475200000000, 0.0001624600000000, -0.0024743300000000 ] - [ -0.0009369600000000, -0.0016080100000000, 0.0033487500000000 ] - [ -0.0031475200000000, -0.0001624600000000, -0.0024743300000000 ] - [ -0.0009369600000000, 0.0016080100000000, 0.0033487500000000 ] - [ 0.0004662200000000, 0.0000759000000000, 0.0014864100000000 ] - [ 0.0010460200000000, -0.0019453800000000, -0.0026331000000000 ] - [ 0.0004662200000000, -0.0000759000000000, 0.0014864100000000 ] - [ 0.0010460200000000, 0.0019453800000000, -0.0026331000000000 ] - [ -0.0030107700000000, 0.0000000000000000, -0.0008800600000000 ] - [ -0.0000219200000000, 0.0000000000000000, 0.0034319100000000 ] - [ -0.0029417000000000, 0.0000000000000000, -0.0008378800000000 ] - [ 0.0002169600000000, 0.0000000000000000, 0.0013906000000000 ] - [ -0.0022103500000000, 0.0000000000000000, 0.0005567400000000 ] - [ -0.0005946200000000, 0.0000000000000000, -0.0003575000000000 ] - [ -0.0021856000000000, 0.0000000000000000, 0.0005523100000000 ] - [ -0.0007009500000000, 0.0000000000000000, -0.0002097100000000 ] - [ 0.0182027800000000, -0.0107324700000000, 0.0087649500000000 ] - [ -0.0039187000000000, -0.0000345500000000, 0.0002996000000000 ] - [ 0.0182027800000000, 0.0107324700000000, 0.0087649500000000 ] - [ -0.0039187000000000, 0.0000345500000000, 0.0002996000000000 ] - [ 0.0016542100000000, 0.0000000000000000, -0.0002547400000000 ] - [ -0.0006910700000000, 0.0000000000000000, -0.0010391200000000 ] - [ 0.0016188200000000, 0.0000000000000000, -0.0002231100000000 ] - [ -0.0005169200000000, 0.0000000000000000, -0.0008740700000000 ] - [ -0.0012333900000000, 0.0000069300000000, -0.0006890900000000 ] - [ -0.0007011000000000, -0.0000453900000000, 0.0002208600000000 ] - [ -0.0012333900000000, -0.0000069300000000, -0.0006890900000000 ] - [ -0.0007011000000000, 0.0000453900000000, 0.0002208600000000 ] - [ -0.0032033900000000, 0.0000000000000000, 0.0013414300000000 ] - [ 0.0076955000000000, 0.0000000000000000, -0.0085379400000000 ] - [ -0.0031115000000000, 0.0000000000000000, 0.0015546200000000 ] - [ 0.0053063400000000, 0.0000000000000000, 0.0016487900000000 ] - [ -0.0004182000000000, 0.0000000000000000, -0.0008150600000000 ] - [ 0.0022484100000000, 0.0000000000000000, -0.0010177600000000 ] - [ -0.0005054100000000, 0.0000000000000000, -0.0008977700000000 ] - [ 0.0021844500000000, 0.0000000000000000, -0.0010163600000000 ] - [ -0.0669067000000000, 0.0000000000000000, -0.0336592900000000 ] - [ 0.0000554700000000, 0.0000000000000000, 0.0009592500000000 ] - [ -0.0035218000000000, 0.0000000000000000, -0.0058891300000000 ] - [ 0.0000325400000000, 0.0000000000000000, 0.0009779500000000 ] - [ -0.0074092800000000, 0.0000000000000000, 0.0039667000000000 ] - [ 0.0019038300000000, 0.0000000000000000, 0.0014796800000000 ] - [ -0.0038240600000000, 0.0000000000000000, 0.0027918200000000 ] - [ 0.0016190300000000, 0.0000000000000000, 0.0013856900000000 ] - [ 0.0001168500000000, 0.0000000000000000, 0.0012850100000000 ] - [ 0.0013223900000000, 0.0000000000000000, 0.0013185500000000 ] - [ 0.0001244500000000, 0.0000000000000000, 0.0012557300000000 ] - [ 0.0012780300000000, 0.0000000000000000, 0.0012795100000000 ] - [ 0.0001252000000000, -0.0034882700000000, 0.0026113700000000 ] - [ 0.0018400400000000, 0.0000255600000000, -0.0001013700000000 ] - [ 0.0001252000000000, 0.0034882700000000, 0.0026113700000000 ] - [ 0.0018400400000000, -0.0000255600000000, -0.0001013700000000 ] - [ -0.0015421900000000, 0.0000000000000000, 0.0003327200000000 ] - [ 0.0000033800000000, 0.0000000000000000, -0.0000209600000000 ] - [ -0.0015013300000000, 0.0000000000000000, 0.0002391300000000 ] - [ -0.0000508200000000, 0.0000000000000000, -0.0000186500000000 ] - [ 0.0093415400000000, -0.0150937300000000, -0.0026317800000000 ] - [ 0.0013435300000000, 0.0004302800000000, 0.0004236900000000 ] - [ 0.0093415400000000, 0.0150937300000000, -0.0026317800000000 ] - [ 0.0013435300000000, -0.0004302800000000, 0.0004236900000000 ] - [ 0.0002790000000000, 0.0001269500000000, 0.0032441000000000 ] - [ 0.0004977700000000, 0.0000188300000000, 0.0019912200000000 ] - [ 0.0002790000000000, -0.0001269500000000, 0.0032441000000000 ] - [ 0.0004977700000000, -0.0000188300000000, 0.0019912200000000 ] - [ 0.0008962400000000, 0.0000046200000000, 0.0010299300000000 ] - [ 0.0013815200000000, 0.0000359900000000, 0.0010807600000000 ] - [ 0.0008962400000000, -0.0000046200000000, 0.0010299300000000 ] - [ 0.0013815200000000, -0.0000359900000000, 0.0010807600000000 ] - [ -0.0023451000000000, 0.0001237400000000, -0.0042415200000000 ] - [ 0.0004764900000000, 0.0006043500000000, -0.0007316600000000 ] - [ -0.0023451000000000, -0.0001237400000000, -0.0042415200000000 ] - [ 0.0004764900000000, -0.0006043500000000, -0.0007316600000000 ] - [ 0.0023146800000000, 0.0000000000000000, 0.0027685500000000 ] - [ 0.0016325300000000, 0.0000000000000000, -0.0004348700000000 ] - [ 0.0022905700000000, 0.0000000000000000, 0.0025896400000000 ] - [ 0.0015562600000000, 0.0000000000000000, 0.0000357800000000 ] - [ -0.0011342800000000, 0.0000000000000000, -0.0005933200000000 ] - [ -0.0011358700000000, 0.0000000000000000, -0.0007287900000000 ] - [ -0.0011369700000000, 0.0000000000000000, -0.0006078600000000 ] - [ -0.0011385400000000, 0.0000000000000000, -0.0007844200000000 ] - [ -0.0003249800000000, 0.0000000000000000, -0.0026041800000000 ] - [ 0.0004051200000000, 0.0000000000000000, -0.0003155900000000 ] - [ -0.0003095100000000, 0.0000000000000000, -0.0025874400000000 ] - [ 0.0002788700000000, 0.0000000000000000, -0.0008833900000000 ] - [ 0.0036461300000000, 0.0000000000000000, -0.0016594900000000 ] - [ 0.0065148800000000, 0.0000000000000000, -0.0019085600000000 ] - [ 0.0041740500000000, 0.0000000000000000, -0.0016725500000000 ] - [ 0.0023012800000000, 0.0000000000000000, -0.0017239900000000 ] - [ 0.0010658300000000, -0.0000071100000000, 0.0004243000000000 ] - [ 0.0004297500000000, -0.0001777100000000, -0.0004737000000000 ] - [ 0.0010658300000000, 0.0000071100000000, 0.0004243000000000 ] - [ 0.0004297500000000, 0.0001777100000000, -0.0004737000000000 ] - [ 0.0008732100000000, 0.0000000000000000, -0.0008448900000000 ] - [ 0.0088569900000000, 0.0000000000000000, 0.0114262200000000 ] - [ 0.0003452300000000, 0.0000000000000000, -0.0006975100000000 ] - [ -0.0001176200000000, 0.0000000000000000, 0.0010237800000000 ] - [ -0.0001975400000000, 0.0000047700000000, -0.0008655000000000 ] - [ -0.0010295600000000, 0.0000067100000000, -0.0007404700000000 ] - [ -0.0001975400000000, -0.0000047700000000, -0.0008655000000000 ] - [ -0.0010295600000000, -0.0000067100000000, -0.0007404700000000 ] - [ 0.0019159200000000, -0.0000074000000000, -0.0022023100000000 ] - [ -0.0027749900000000, 0.0051198000000000, -0.0045391600000000 ] - [ 0.0019159200000000, 0.0000074000000000, -0.0022023100000000 ] - [ -0.0027749900000000, -0.0051198000000000, -0.0045391600000000 ] - [ 0.0025062800000000, 0.0000176700000000, -0.0008597900000000 ] - [ 0.0061357600000000, 0.0202104600000000, 0.0063424600000000 ] - [ 0.0025062800000000, -0.0000176700000000, -0.0008597900000000 ] - [ 0.0061357600000000, -0.0202104600000000, 0.0063424600000000 ] - [ -0.0002554500000000, -0.0000018700000000, 0.0010909500000000 ] - [ -0.0023803300000000, 0.0001780400000000, 0.0018102300000000 ] - [ -0.0002554500000000, 0.0000018700000000, 0.0010909500000000 ] - [ -0.0023803300000000, -0.0001780400000000, 0.0018102300000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004389600000000, -0.0000261800000000, -0.0000059300000000 ] - [ 0.0022750900000000, 0.0000130400000000, -0.0002867700000000 ] - [ 0.0004389600000000, 0.0000261800000000, -0.0000059300000000 ] - [ 0.0022750900000000, -0.0000130400000000, -0.0002867700000000 ] - [ -0.0018061800000000, 0.0004787200000000, 0.0000909600000000 ] - [ 0.0031072600000000, 0.0000471000000000, 0.0001935100000000 ] - [ -0.0018061800000000, -0.0004787200000000, 0.0000909600000000 ] - [ 0.0031072600000000, -0.0000471000000000, 0.0001935100000000 ] - [ -0.0015964700000000, 0.0000000000000000, 0.0040381500000000 ] - [ -0.0000565100000000, 0.0000000000000000, -0.0007661900000000 ] - [ -0.0021881900000000, 0.0000000000000000, 0.0027039200000000 ] - [ -0.0001635500000000, 0.0000000000000000, -0.0006845000000000 ] - [ 0.0052746200000000, 0.0000000000000000, -0.0145985400000000 ] - [ 0.0028600800000000, 0.0000000000000000, -0.0003878400000000 ] - [ -0.0025249300000000, 0.0000000000000000, -0.0066085300000000 ] - [ 0.0007482000000000, 0.0000000000000000, -0.0003265200000000 ] - [ 0.0061548000000000, -0.0001686500000000, 0.0035218000000000 ] - [ 0.0039594700000000, 0.0015792600000000, -0.0022945800000000 ] - [ 0.0061548000000000, 0.0001686500000000, 0.0035218000000000 ] - [ 0.0039594700000000, -0.0015792600000000, -0.0022945800000000 ] - [ 0.0021154500000000, -0.0000779500000000, -0.0013243000000000 ] - [ 0.0015373000000000, 0.0019235100000000, 0.0027848000000000 ] - [ 0.0021154500000000, 0.0000779500000000, -0.0013243000000000 ] - [ 0.0015373000000000, -0.0019235100000000, 0.0027848000000000 ] - [ 0.0004249400000000, 0.0000000000000000, 0.0010491300000000 ] - [ -0.0025312500000000, 0.0000000000000000, -0.0032808200000000 ] - [ 0.0003551800000000, 0.0000000000000000, 0.0010063200000000 ] - [ -0.0027859600000000, 0.0000000000000000, -0.0012468800000000 ] - [ -0.0008042300000000, 0.0000000000000000, 0.0004633800000000 ] - [ -0.0024123900000000, 0.0000000000000000, 0.0013741600000000 ] - [ -0.0008276300000000, 0.0000000000000000, 0.0004683200000000 ] - [ -0.0023071700000000, 0.0000000000000000, 0.0012280000000000 ] - [ -0.0192883500000000, 0.0102179900000000, -0.0088686200000000 ] - [ 0.0025616300000000, 0.0000335800000000, -0.0006564300000000 ] - [ -0.0192883500000000, -0.0102179900000000, -0.0088686200000000 ] - [ 0.0025616300000000, -0.0000335800000000, -0.0006564300000000 ] - [ -0.0003034300000000, 0.0000000000000000, -0.0001203500000000 ] - [ 0.0020417700000000, 0.0000000000000000, 0.0006621000000000 ] - [ -0.0002676100000000, 0.0000000000000000, -0.0001517700000000 ] - [ 0.0018694800000000, 0.0000000000000000, 0.0004988400000000 ] - [ -0.0001275800000000, -0.0000071000000000, 0.0010479000000000 ] - [ -0.0006434300000000, 0.0000450500000000, 0.0001365000000000 ] - [ -0.0001275800000000, 0.0000071000000000, 0.0010479000000000 ] - [ -0.0006434300000000, -0.0000450500000000, 0.0001365000000000 ] - [ 0.0045584600000000, 0.0000000000000000, -0.0009682500000000 ] - [ -0.0056630200000000, 0.0000000000000000, 0.0096396300000000 ] - [ 0.0044635900000000, 0.0000000000000000, -0.0011850700000000 ] - [ -0.0039064300000000, 0.0000000000000000, -0.0012132300000000 ] - [ 0.0028313100000000, 0.0000000000000000, -0.0015946700000000 ] - [ 0.0001661200000000, 0.0000000000000000, -0.0014013900000000 ] - [ 0.0029195100000000, 0.0000000000000000, -0.0015142200000000 ] - [ 0.0002297600000000, 0.0000000000000000, -0.0014022300000000 ] - [ 0.0635025300000000, 0.0000000000000000, 0.0338774300000000 ] - [ -0.0023352300000000, 0.0000000000000000, 0.0007764400000000 ] - [ 0.0011601700000000, 0.0000000000000000, 0.0074971300000000 ] - [ -0.0023116400000000, 0.0000000000000000, 0.0007587400000000 ] - [ 0.0070005500000000, 0.0000000000000000, 0.0001537900000000 ] - [ -0.0022673800000000, 0.0000000000000000, 0.0026748700000000 ] - [ 0.0034563300000000, 0.0000000000000000, 0.0013488600000000 ] - [ -0.0019846300000000, 0.0000000000000000, 0.0027671900000000 ] - [ 0.0012139500000000, 0.0000000000000000, 0.0007906900000000 ] - [ 0.0000095600000000, 0.0000000000000000, 0.0007534500000000 ] - [ 0.0012063000000000, 0.0000000000000000, 0.0008194600000000 ] - [ 0.0000535600000000, 0.0000000000000000, 0.0007920700000000 ] - [ 0.0012784800000000, 0.0035124000000000, -0.0026559700000000 ] - [ -0.0004832500000000, -0.0000249100000000, 0.0000349200000000 ] - [ 0.0012784800000000, -0.0035124000000000, -0.0026559700000000 ] - [ -0.0004832500000000, 0.0000249100000000, 0.0000349200000000 ] - [ 0.0001837100000000, 0.0000000000000000, -0.0003922000000000 ] - [ -0.0013606100000000, 0.0000000000000000, -0.0000377400000000 ] - [ 0.0001417600000000, 0.0000000000000000, -0.0002982900000000 ] - [ -0.0013075000000000, 0.0000000000000000, -0.0000397200000000 ] - [ -0.0107355300000000, 0.0153066400000000, 0.0047340700000000 ] - [ -0.0026693500000000, -0.0004230400000000, 0.0016376500000000 ] - [ -0.0107355300000000, -0.0153066400000000, 0.0047340700000000 ] - [ -0.0026693500000000, 0.0004230400000000, 0.0016376500000000 ] - [ 0.0000952600000000, -0.0001281000000000, 0.0009194400000000 ] - [ -0.0001317100000000, -0.0000184800000000, 0.0021625900000000 ] - [ 0.0000952600000000, 0.0001281000000000, 0.0009194400000000 ] - [ -0.0001317100000000, 0.0000184800000000, 0.0021625900000000 ] - [ 0.0013848800000000, -0.0000045900000000, 0.0007125800000000 ] - [ 0.0008978900000000, -0.0000356000000000, 0.0006622900000000 ] - [ 0.0013848800000000, 0.0000045900000000, 0.0007125800000000 ] - [ 0.0008978900000000, 0.0000356000000000, 0.0006622900000000 ] - [ -0.0000655400000000, -0.0001206400000000, 0.0018270500000000 ] - [ -0.0028829100000000, -0.0005959000000000, -0.0016865600000000 ] - [ -0.0000655400000000, 0.0001206400000000, 0.0018270500000000 ] - [ -0.0028829100000000, 0.0005959000000000, -0.0016865600000000 ] - [ 0.0001094200000000, 0.0000000000000000, -0.0003559000000000 ] - [ 0.0007701700000000, 0.0000000000000000, 0.0028430600000000 ] - [ 0.0001342300000000, 0.0000000000000000, -0.0001733900000000 ] - [ 0.0008432700000000, 0.0000000000000000, 0.0023788200000000 ] - [ -0.0011449100000000, 0.0000000000000000, -0.0011431100000000 ] - [ -0.0011465600000000, 0.0000000000000000, -0.0010061400000000 ] - [ -0.0011421800000000, 0.0000000000000000, -0.0011283900000000 ] - [ -0.0011438000000000, 0.0000000000000000, -0.0009511900000000 ] - [ -0.0000402000000000, 0.0000000000000000, -0.0015445500000000 ] - [ -0.0007706200000000, 0.0000000000000000, -0.0038248600000000 ] - [ -0.0000559400000000, 0.0000000000000000, -0.0015616200000000 ] - [ -0.0006452800000000, 0.0000000000000000, -0.0032631100000000 ] - [ -0.0023201700000000, 0.0000000000000000, -0.0004187000000000 ] - [ -0.0050959600000000, 0.0000000000000000, -0.0001651300000000 ] - [ -0.0028481200000000, 0.0000000000000000, -0.0004022000000000 ] - [ -0.0009809200000000, 0.0000000000000000, -0.0003484600000000 ] - [ 0.0002956900000000, 0.0000072700000000, -0.0003615800000000 ] - [ 0.0009222800000000, 0.0001781600000000, 0.0005468000000000 ] - [ 0.0002956900000000, -0.0000072700000000, -0.0003615800000000 ] - [ 0.0009222800000000, -0.0001781600000000, 0.0005468000000000 ] - [ -0.0022437400000000, 0.0000000000000000, 0.0009122000000000 ] - [ -0.0100597100000000, 0.0000000000000000, -0.0112265900000000 ] - [ -0.0017040400000000, 0.0000000000000000, 0.0007594900000000 ] - [ -0.0012504700000000, 0.0000000000000000, -0.0009746600000000 ] - [ -0.0011286100000000, -0.0000046000000000, -0.0011993500000000 ] - [ -0.0003015500000000, -0.0000067300000000, -0.0013224500000000 ] - [ -0.0011286100000000, 0.0000046000000000, -0.0011993500000000 ] - [ -0.0003015500000000, 0.0000067300000000, -0.0013224500000000 ] - [ -0.0015436400000000, 0.0000078300000000, -0.0019555100000000 ] - [ 0.0030900700000000, -0.0051045200000000, 0.0003923300000000 ] - [ -0.0015436400000000, -0.0000078300000000, -0.0019555100000000 ] - [ 0.0030900700000000, 0.0051045200000000, 0.0003923300000000 ] - [ -0.0002257000000000, -0.0000163200000000, -0.0008821300000000 ] - [ -0.0039018400000000, -0.0200071000000000, -0.0080177100000000 ] - [ -0.0002257000000000, 0.0000163200000000, -0.0008821300000000 ] - [ -0.0039018400000000, 0.0200071000000000, -0.0080177100000000 ] - [ -0.0021563800000000, 0.0000023100000000, 0.0013328200000000 ] - [ -0.0000380500000000, -0.0001761800000000, 0.0006155300000000 ] - [ -0.0021563800000000, -0.0000023100000000, 0.0013328200000000 ] - [ -0.0000380500000000, 0.0001761800000000, 0.0006155300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014653100000000, 0.0000071800000000, -0.0000889800000000 ] - [ 0.0015208400000000, 0.0000002900000000, -0.0004890700000000 ] - [ 0.0015400300000000, 0.0000038800000000, -0.0008990800000000 ] - [ 0.0015040600000000, -0.0000005300000000, -0.0005250100000000 ] - [ 0.0012829100000000, 0.0000031300000000, -0.0009892500000000 ] - [ 0.0012860700000000, 0.0000006200000000, -0.0000960000000000 ] - [ 0.0012730100000000, -0.0000553600000000, 0.0008619200000000 ] - [ 0.0013032300000000, -0.0000021900000000, -0.0000631300000000 ] - [ -0.0012875200000000, 0.0074795700000000, -0.0000539500000000 ] - [ -0.0012871700000000, 0.0001877200000000, -0.0000853200000000 ] - [ -0.0012776500000000, -0.0071777500000000, -0.0000447700000000 ] - [ -0.0012883200000000, -0.0001865400000000, -0.0000848500000000 ] - [ -0.0016478700000000, 0.0115559400000000, -0.0004529300000000 ] - [ -0.0014813900000000, 0.0003404300000000, -0.0005143700000000 ] - [ -0.0015016900000000, -0.0087400100000000, -0.0005446800000000 ] - [ -0.0015049900000000, -0.0003516300000000, -0.0005157000000000 ] - [ 0.0077336400000000, 0.0002330500000000, 0.0021165300000000 ] - [ -0.0026139400000000, 0.0000047900000000, 0.0001943000000000 ] - [ -0.0046713600000000, 0.0002195800000000, -0.0011347600000000 ] - [ 0.0056330300000000, -0.0000356300000000, 0.0007695100000000 ] - [ 0.0015020300000000, 0.0000025300000000, -0.0001152200000000 ] - [ 0.0011189600000000, 0.0000355900000000, -0.0001603700000000 ] - [ 0.0010670900000000, -0.0000030500000000, 0.0002887800000000 ] - [ 0.0014681500000000, -0.0000030900000000, 0.0003569600000000 ] - [ -0.0012754200000000, 0.0003269600000000, 0.0000867500000000 ] - [ -0.0012863900000000, 0.0078169800000000, 0.0000565900000000 ] - [ -0.0012754900000000, -0.0003237000000000, 0.0000866900000000 ] - [ -0.0013126900000000, -0.0075130400000000, 0.0000990200000000 ] - [ -0.0015070200000000, 0.0000568400000000, 0.0005186500000000 ] - [ -0.0015109300000000, 0.0000882700000000, 0.0005283000000000 ] - [ -0.0015065100000000, -0.0000571900000000, 0.0005180200000000 ] - [ -0.0015111100000000, -0.0000908900000000, 0.0005255800000000 ] - [ -0.0169032400000000, 0.1023305400000000, -0.0548901200000000 ] - [ -0.0006499300000000, -0.0000017100000000, -0.0003273600000000 ] - [ 0.0145096700000000, 0.0950896500000000, 0.0514599400000000 ] - [ -0.0006868800000000, -0.0000035700000000, -0.0000724200000000 ] - [ 0.0006738600000000, 0.0000830500000000, -0.0001732100000000 ] - [ 0.0006872000000000, 0.0000376300000000, -0.0001787500000000 ] - [ 0.0006759900000000, -0.0000879500000000, -0.0001748300000000 ] - [ 0.0006861300000000, -0.0000368600000000, -0.0001805400000000 ] - [ -0.0005082400000000, 0.0000009500000000, 0.0003739500000000 ] - [ -0.0008443500000000, 0.0000091000000000, 0.0003757500000000 ] - [ -0.0008322500000000, -0.0000000800000000, 0.0000364000000000 ] - [ -0.0005271500000000, 0.0000080800000000, 0.0000238900000000 ] - [ 0.0006849200000000, 0.0002387600000000, 0.0001781200000000 ] - [ 0.0009016800000000, 0.0211475800000000, 0.0004108800000000 ] - [ 0.0006910200000000, -0.0002520400000000, 0.0001804600000000 ] - [ 0.0006529600000000, -0.0147462600000000, 0.0001550100000000 ] - [ 0.0012150100000000, -0.0010928700000000, -0.0012172900000000 ] - [ 0.0012014600000000, -0.0000711000000000, -0.0012092400000000 ] - [ 0.0012154500000000, 0.0010675500000000, -0.0012201500000000 ] - [ 0.0012012600000000, 0.0000690400000000, -0.0012097400000000 ] - [ -0.0002451100000000, -0.3383124800000000, 0.0036402600000000 ] - [ -0.0011432700000000, -0.0001802100000000, 0.0008747600000000 ] - [ -0.0010909700000000, 0.0560509800000000, 0.0010026500000000 ] - [ -0.0011440500000000, 0.0001859900000000, 0.0008737900000000 ] - [ -0.0001617800000000, -0.0032079500000000, 0.0019637300000000 ] - [ -0.0001816200000000, -0.0000469400000000, 0.0020728100000000 ] - [ -0.0001704800000000, 0.0015601300000000, 0.0020831200000000 ] - [ -0.0001812400000000, 0.0000630100000000, 0.0020748900000000 ] - [ 0.0006621000000000, -0.0000008200000000, 0.0010226900000000 ] - [ 0.0006576700000000, -0.0000188300000000, 0.0010283500000000 ] - [ 0.0006616200000000, -0.0000017100000000, 0.0010231100000000 ] - [ 0.0006583300000000, 0.0000175000000000, 0.0010292100000000 ] - [ -0.0106814200000000, -0.0012008000000000, -0.0129675700000000 ] - [ 0.0007776200000000, -0.0000013200000000, -0.0001532100000000 ] - [ 0.0118651000000000, -0.0011044500000000, 0.0127284000000000 ] - [ 0.0005879800000000, -0.0000006200000000, 0.0000989300000000 ] - [ -0.0006753500000000, -0.0000456800000000, -0.0000488400000000 ] - [ -0.0006858200000000, -0.0000165400000000, -0.0000341400000000 ] - [ -0.0006798300000000, -0.0000007700000000, -0.0000424300000000 ] - [ -0.0006864600000000, 0.0000173200000000, -0.0000338100000000 ] - [ -0.0200200100000000, 0.0112393400000000, 0.0088181700000000 ] - [ -0.0003713400000000, 0.0000028400000000, 0.0013541400000000 ] - [ 0.0185113400000000, 0.0113131100000000, -0.0066186700000000 ] - [ -0.0009662200000000, 0.0000147200000000, 0.0007268300000000 ] - [ -0.0000628900000000, -0.0000087900000000, 0.0014686900000000 ] - [ 0.0002307700000000, -0.0000005700000000, 0.0020657000000000 ] - [ 0.0004005200000000, -0.0000101600000000, 0.0026336300000000 ] - [ 0.0001218700000000, -0.0000003800000000, 0.0020758900000000 ] - [ 0.0011469800000000, 0.0000000000000000, 0.0008000400000000 ] - [ 0.0011768700000000, -0.0000007400000000, 0.0008235000000000 ] - [ 0.0011373400000000, 0.0000010900000000, 0.0009288600000000 ] - [ 0.0011052600000000, 0.0000008000000000, 0.0009093300000000 ] - [ -0.0013748800000000, 0.0001050900000000, -0.0003339300000000 ] - [ -0.0011835600000000, -0.0000051300000000, -0.0011560700000000 ] - [ -0.0010123300000000, 0.0001249500000000, -0.0020711800000000 ] - [ -0.0012443500000000, 0.0000074600000000, -0.0012602100000000 ] - [ 0.0011867200000000, -0.0025223900000000, 0.0012105800000000 ] - [ 0.0012135200000000, -0.0014750900000000, 0.0012208500000000 ] - [ 0.0011873100000000, 0.0023511900000000, 0.0012080900000000 ] - [ 0.0012141900000000, 0.0015019400000000, 0.0012154200000000 ] - [ -0.0011395700000000, -0.0000752800000000, -0.0008780900000000 ] - [ -0.0011390200000000, -0.0000748700000000, -0.0008752600000000 ] - [ -0.0011400600000000, 0.0000742500000000, -0.0008773600000000 ] - [ -0.0011393000000000, 0.0000738600000000, -0.0008745700000000 ] - [ -0.0001749300000000, -0.0000696400000000, -0.0020751300000000 ] - [ -0.0001808800000000, -0.0000023300000000, -0.0020850900000000 ] - [ -0.0001756800000000, 0.0000706800000000, -0.0020750200000000 ] - [ -0.0001798100000000, 0.0000106200000000, -0.0020806200000000 ] - [ 0.0006636100000000, -0.0025449800000000, -0.0010170500000000 ] - [ 0.0006073900000000, -0.0022641700000000, -0.0010189500000000 ] - [ 0.0006540900000000, 0.0032985700000000, -0.0010234500000000 ] - [ 0.0006588800000000, 0.0030373400000000, -0.0010270700000000 ] - [ 0.0006290100000000, -0.0000004100000000, 0.0000213000000000 ] - [ 0.0008617000000000, 0.0001374800000000, -0.0004998700000000 ] - [ 0.0007319500000000, 0.0000004000000000, 0.0000349900000000 ] - [ 0.0005211400000000, 0.0001364900000000, 0.0005434400000000 ] - [ -0.0006747800000000, -0.0001797300000000, 0.0000302200000000 ] - [ -0.0007599200000000, -0.0006838600000000, -0.0000516000000000 ] - [ -0.0006843400000000, 0.0001453800000000, 0.0000354300000000 ] - [ -0.0006816800000000, 0.0006980900000000, 0.0000375300000000 ] - [ -0.0007215300000000, -0.0000007600000000, -0.0010874600000000 ] - [ -0.0006748300000000, -0.0000035100000000, -0.0011100900000000 ] - [ -0.0006094400000000, -0.0000001900000000, -0.0009901700000000 ] - [ -0.0006445700000000, -0.0000026400000000, -0.0009741200000000 ] - [ -0.0003388800000000, 0.0000058300000000, -0.0023067800000000 ] - [ 0.0113899600000000, 0.0039658800000000, -0.0133401600000000 ] - [ 0.0006715900000000, 0.0000067700000000, -0.0018279800000000 ] - [ -0.0108792800000000, 0.0040753900000000, 0.0091224100000000 ] - [ 0.0011543900000000, 0.0000233300000000, -0.0007820200000000 ] - [ 0.0213911000000000, 0.0230713200000000, 0.0159304400000000 ] - [ 0.0011202100000000, 0.0000278600000000, -0.0009541300000000 ] - [ -0.0188265500000000, 0.0230436100000000, -0.0174717600000000 ] - [ -0.0012731300000000, -0.0000006700000000, 0.0012481400000000 ] - [ -0.0011754700000000, -0.0000081900000000, 0.0012919700000000 ] - [ -0.0011402400000000, 0.0000007500000000, 0.0011590000000000 ] - [ -0.0012367300000000, 0.0000000500000000, 0.0011016600000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016817100000000, 0.0001022000000000, -0.0032832400000000 ] - [ 0.0014048800000000, -0.0000220500000000, -0.0012736000000000 ] - [ 0.0016817100000000, -0.0001022000000000, -0.0032832400000000 ] - [ 0.0014048800000000, 0.0000220500000000, -0.0012736000000000 ] - [ 0.0026145600000000, -0.0041814200000000, -0.0032971400000000 ] - [ 0.0006140400000000, -0.0001078300000000, -0.0005594500000000 ] - [ 0.0026145600000000, 0.0041814200000000, -0.0032971400000000 ] - [ 0.0006140400000000, 0.0001078300000000, -0.0005594500000000 ] - [ -0.0046435200000000, 0.0000000000000000, -0.0050428700000000 ] - [ -0.0005024300000000, 0.0000000000000000, -0.0002114100000000 ] - [ -0.0029266200000000, 0.0000000000000000, -0.0033948300000000 ] - [ -0.0003746200000000, 0.0000000000000000, -0.0002960200000000 ] - [ 0.0125138700000000, 0.0000000000000000, -0.0022394400000000 ] - [ -0.0042367300000000, 0.0000000000000000, 0.0010132700000000 ] - [ -0.0020322700000000, 0.0000000000000000, 0.0022054900000000 ] - [ -0.0024640300000000, 0.0000000000000000, 0.0003843700000000 ] - [ -0.0006917700000000, 0.0001455400000000, 0.0037403100000000 ] - [ 0.0035203300000000, -0.0006393100000000, 0.0054270800000000 ] - [ -0.0006917700000000, -0.0001455400000000, 0.0037403100000000 ] - [ 0.0035203300000000, 0.0006393100000000, 0.0054270800000000 ] - [ 0.0021622200000000, -0.0002222800000000, -0.0006842300000000 ] - [ 0.0002084900000000, -0.0022819600000000, -0.0020242400000000 ] - [ 0.0021622200000000, 0.0002222800000000, -0.0006842300000000 ] - [ 0.0002084900000000, 0.0022819600000000, -0.0020242400000000 ] - [ -0.0022897500000000, 0.0000000000000000, -0.0000971300000000 ] - [ 0.0036920900000000, 0.0000000000000000, -0.0064502900000000 ] - [ -0.0023702500000000, 0.0000000000000000, -0.0001402000000000 ] - [ 0.0006982200000000, 0.0000000000000000, -0.0034870300000000 ] - [ -0.0015770400000000, 0.0000000000000000, -0.0004625900000000 ] - [ -0.0014126900000000, 0.0000000000000000, -0.0022627700000000 ] - [ -0.0015824000000000, 0.0000000000000000, -0.0004343100000000 ] - [ -0.0013739600000000, 0.0000000000000000, -0.0018137900000000 ] - [ 0.0082078300000000, -0.0415694700000000, 0.0405801700000000 ] - [ -0.0012365000000000, -0.0000630400000000, 0.0012893600000000 ] - [ 0.0082078300000000, 0.0415694700000000, 0.0405801700000000 ] - [ -0.0012365000000000, 0.0000630400000000, 0.0012893600000000 ] - [ 0.0013900300000000, 0.0000000000000000, -0.0027740500000000 ] - [ -0.0000350300000000, 0.0000000000000000, -0.0019893300000000 ] - [ 0.0011587800000000, 0.0000000000000000, -0.0024682600000000 ] - [ 0.0001584000000000, 0.0000000000000000, -0.0017939400000000 ] - [ -0.0017872700000000, -0.0000278400000000, -0.0016792300000000 ] - [ 0.0003700400000000, -0.0000215400000000, -0.0019904700000000 ] - [ -0.0017872700000000, 0.0000278400000000, -0.0016792300000000 ] - [ 0.0003700400000000, 0.0000215400000000, -0.0019904700000000 ] - [ 0.0006897500000000, 0.0000000000000000, 0.0015806700000000 ] - [ -0.0095484600000000, 0.0000000000000000, 0.0027556500000000 ] - [ 0.0004462500000000, 0.0000000000000000, 0.0011909100000000 ] - [ 0.0043225400000000, 0.0000000000000000, 0.0051789400000000 ] - [ 0.0012230400000000, 0.0000000000000000, 0.0010952500000000 ] - [ 0.0012807500000000, 0.0000000000000000, -0.0008340600000000 ] - [ 0.0012860000000000, 0.0000000000000000, 0.0007293200000000 ] - [ 0.0012673100000000, 0.0000000000000000, -0.0008132800000000 ] - [ -0.0352877100000000, 0.0000000000000000, -0.0822360100000000 ] - [ -0.0010488800000000, 0.0000000000000000, 0.0003262000000000 ] - [ -0.0078222100000000, 0.0000000000000000, -0.0142511200000000 ] - [ -0.0010306000000000, 0.0000000000000000, 0.0004137100000000 ] - [ -0.0007800900000000, 0.0000000000000000, 0.0213398800000000 ] - [ 0.0002264300000000, 0.0000000000000000, 0.0018668600000000 ] - [ -0.0009740900000000, 0.0000000000000000, 0.0009758500000000 ] - [ 0.0002334200000000, 0.0000000000000000, 0.0018039300000000 ] - [ 0.0008379600000000, 0.0000000000000000, 0.0028813300000000 ] - [ 0.0009855500000000, 0.0000000000000000, 0.0016892000000000 ] - [ 0.0008014300000000, 0.0000000000000000, 0.0027105300000000 ] - [ 0.0009322700000000, 0.0000000000000000, 0.0016396800000000 ] - [ 0.0050472600000000, -0.0043056900000000, 0.0027827800000000 ] - [ 0.0003096900000000, 0.0000328600000000, -0.0006664000000000 ] - [ 0.0050472600000000, 0.0043056900000000, 0.0027827800000000 ] - [ 0.0003096900000000, -0.0000328600000000, -0.0006664000000000 ] - [ -0.0019565800000000, 0.0000000000000000, 0.0027878400000000 ] - [ -0.0005387700000000, 0.0000000000000000, 0.0004833800000000 ] - [ -0.0014349300000000, 0.0000000000000000, 0.0018842000000000 ] - [ -0.0005962000000000, 0.0000000000000000, 0.0004799800000000 ] - [ -0.0025636600000000, 0.0060584600000000, -0.0057517700000000 ] - [ -0.0002416200000000, 0.0002661000000000, -0.0001780900000000 ] - [ -0.0025636600000000, -0.0060584600000000, -0.0057517700000000 ] - [ -0.0002416200000000, -0.0002661000000000, -0.0001780900000000 ] - [ 0.0012318800000000, 0.0001364100000000, 0.0040642900000000 ] - [ -0.0001071500000000, 0.0000207600000000, 0.0024047900000000 ] - [ 0.0012318800000000, -0.0001364100000000, 0.0040642900000000 ] - [ -0.0001071500000000, -0.0000207600000000, 0.0024047900000000 ] - [ 0.0009811700000000, 0.0000647500000000, 0.0017832900000000 ] - [ 0.0009319900000000, 0.0000431700000000, 0.0016220300000000 ] - [ 0.0009811700000000, -0.0000647500000000, 0.0017832900000000 ] - [ 0.0009319900000000, -0.0000431700000000, 0.0016220300000000 ] - [ -0.0028908600000000, 0.0010812100000000, -0.0013223500000000 ] - [ 0.0000054100000000, 0.0005722200000000, -0.0012854300000000 ] - [ -0.0028908600000000, -0.0010812100000000, -0.0013223500000000 ] - [ 0.0000054100000000, -0.0005722200000000, -0.0012854300000000 ] - [ 0.0031231400000000, 0.0000000000000000, 0.0006883800000000 ] - [ -0.0009660400000000, 0.0000000000000000, -0.0000065300000000 ] - [ 0.0033741300000000, 0.0000000000000000, 0.0007362200000000 ] - [ -0.0012145100000000, 0.0000000000000000, 0.0002128600000000 ] - [ -0.0012806900000000, 0.0000000000000000, 0.0000028900000000 ] - [ -0.0014154500000000, 0.0000000000000000, 0.0000025200000000 ] - [ -0.0012248800000000, 0.0000000000000000, -0.0000781800000000 ] - [ -0.0014008000000000, 0.0000000000000000, -0.0000784900000000 ] - [ -0.0003102300000000, 0.0000000000000000, -0.0014048200000000 ] - [ 0.0006513000000000, 0.0000000000000000, -0.0000727200000000 ] - [ -0.0002427100000000, 0.0000000000000000, -0.0014241800000000 ] - [ 0.0004666600000000, 0.0000000000000000, -0.0007226300000000 ] - [ 0.0002805600000000, 0.0000000000000000, -0.0029114700000000 ] - [ 0.0042703000000000, 0.0000000000000000, -0.0053485200000000 ] - [ 0.0003665000000000, 0.0000000000000000, -0.0022607500000000 ] - [ 0.0022175400000000, 0.0000000000000000, -0.0033631700000000 ] - [ 0.0009965700000000, 0.0000130700000000, 0.0003853800000000 ] - [ -0.0005082500000000, 0.0002077700000000, 0.0023012300000000 ] - [ 0.0009965700000000, -0.0000130700000000, 0.0003853800000000 ] - [ -0.0005082500000000, -0.0002077700000000, 0.0023012300000000 ] - [ -0.0018868500000000, 0.0000000000000000, -0.0000306100000000 ] - [ 0.0086280200000000, 0.0000000000000000, 0.0110342800000000 ] - [ -0.0010100400000000, 0.0000000000000000, -0.0003693400000000 ] - [ -0.0005598100000000, 0.0000000000000000, -0.0004830700000000 ] - [ -0.0002433400000000, 0.0000105000000000, -0.0003134300000000 ] - [ -0.0006804000000000, 0.0000018200000000, 0.0005461600000000 ] - [ -0.0002433400000000, -0.0000105000000000, -0.0003134300000000 ] - [ -0.0006804000000000, -0.0000018200000000, 0.0005461600000000 ] - [ 0.0008195200000000, 0.0000284000000000, -0.0026557700000000 ] - [ -0.0060044300000000, -0.0065257300000000, 0.0016285500000000 ] - [ 0.0008195200000000, -0.0000284000000000, -0.0026557700000000 ] - [ -0.0060044300000000, 0.0065257300000000, 0.0016285500000000 ] - [ 0.0011536100000000, 0.0000871400000000, -0.0013382500000000 ] - [ 0.0083182500000000, 0.0167102800000000, -0.0039897000000000 ] - [ 0.0011536100000000, -0.0000871400000000, -0.0013382500000000 ] - [ 0.0083182500000000, -0.0167102800000000, -0.0039897000000000 ] - [ -0.0012924300000000, 0.0000462800000000, 0.0017853300000000 ] - [ -0.0009169200000000, 0.0005259200000000, 0.0029288600000000 ] - [ -0.0012924300000000, -0.0000462800000000, 0.0017853300000000 ] - [ -0.0009169200000000, -0.0005259200000000, 0.0029288600000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013305100000000, -0.0001043500000000, 0.0022527100000000 ] - [ 0.0016059400000000, 0.0000220900000000, 0.0002449800000000 ] - [ 0.0013305100000000, 0.0001043500000000, 0.0022527100000000 ] - [ 0.0016059400000000, -0.0000220900000000, 0.0002449800000000 ] - [ -0.0000223900000000, 0.0041359900000000, 0.0031197600000000 ] - [ 0.0019655300000000, 0.0001062500000000, 0.0003938500000000 ] - [ -0.0000223900000000, -0.0041359900000000, 0.0031197600000000 ] - [ 0.0019655300000000, -0.0001062500000000, 0.0003938500000000 ] - [ 0.0020877000000000, 0.0000000000000000, 0.0048875200000000 ] - [ -0.0020784700000000, 0.0000000000000000, 0.0000413200000000 ] - [ 0.0003465700000000, 0.0000000000000000, 0.0032249400000000 ] - [ -0.0022070900000000, 0.0000000000000000, 0.0001260600000000 ] - [ -0.0154924900000000, 0.0000000000000000, 0.0013026600000000 ] - [ 0.0012176700000000, 0.0000000000000000, -0.0020317800000000 ] - [ -0.0009837000000000, 0.0000000000000000, -0.0031860200000000 ] - [ -0.0005441500000000, 0.0000000000000000, -0.0014059600000000 ] - [ 0.0036841100000000, -0.0001453900000000, -0.0027351600000000 ] - [ -0.0005010200000000, 0.0006398400000000, -0.0044054600000000 ] - [ 0.0036841100000000, 0.0001453900000000, -0.0027351600000000 ] - [ -0.0005010200000000, -0.0006398400000000, -0.0044054600000000 ] - [ 0.0004216800000000, 0.0002192600000000, 0.0008559100000000 ] - [ 0.0023640600000000, 0.0022668600000000, 0.0021947800000000 ] - [ 0.0004216800000000, -0.0002192600000000, 0.0008559100000000 ] - [ 0.0023640600000000, -0.0022668600000000, 0.0021947800000000 ] - [ -0.0002946200000000, 0.0000000000000000, 0.0002610500000000 ] - [ -0.0063115500000000, 0.0000000000000000, 0.0066443600000000 ] - [ -0.0002130100000000, 0.0000000000000000, 0.0003044600000000 ] - [ -0.0032749400000000, 0.0000000000000000, 0.0036513200000000 ] - [ -0.0014337900000000, 0.0000000000000000, 0.0014888100000000 ] - [ -0.0016017500000000, 0.0000000000000000, 0.0032792800000000 ] - [ -0.0014286600000000, 0.0000000000000000, 0.0014606500000000 ] - [ -0.0016389000000000, 0.0000000000000000, 0.0028353900000000 ] - [ -0.0096711500000000, 0.0421054500000000, -0.0406422700000000 ] - [ -0.0001209200000000, 0.0000623800000000, -0.0016560100000000 ] - [ -0.0096711500000000, -0.0421054500000000, -0.0406422700000000 ] - [ -0.0001209200000000, -0.0000623800000000, -0.0016560100000000 ] - [ -0.0000272400000000, 0.0000000000000000, 0.0023994200000000 ] - [ 0.0013835700000000, 0.0000000000000000, 0.0016193300000000 ] - [ 0.0002011500000000, 0.0000000000000000, 0.0020965500000000 ] - [ 0.0011912900000000, 0.0000000000000000, 0.0014253700000000 ] - [ 0.0004351300000000, 0.0000273500000000, 0.0020416400000000 ] - [ -0.0017252500000000, 0.0000213900000000, 0.0023531700000000 ] - [ 0.0004351300000000, -0.0000273500000000, 0.0020416400000000 ] - [ -0.0017252500000000, -0.0000213900000000, 0.0023531700000000 ] - [ 0.0006597900000000, 0.0000000000000000, -0.0012018000000000 ] - [ 0.0116509600000000, 0.0000000000000000, -0.0017925700000000 ] - [ 0.0008958600000000, 0.0000000000000000, -0.0008139900000000 ] - [ -0.0029585500000000, 0.0000000000000000, -0.0047955300000000 ] - [ 0.0011889600000000, 0.0000000000000000, -0.0035187100000000 ] - [ 0.0011335000000000, 0.0000000000000000, -0.0015833100000000 ] - [ 0.0011259700000000, 0.0000000000000000, -0.0031452800000000 ] - [ 0.0011470500000000, 0.0000000000000000, -0.0016045500000000 ] - [ 0.0322479500000000, 0.0000000000000000, 0.0824911900000000 ] - [ -0.0012313700000000, 0.0000000000000000, 0.0014120800000000 ] - [ 0.0055653900000000, 0.0000000000000000, 0.0159705300000000 ] - [ -0.0012490200000000, 0.0000000000000000, 0.0013254000000000 ] - [ 0.0004103100000000, 0.0000000000000000, -0.0168249900000000 ] - [ -0.0005921300000000, 0.0000000000000000, 0.0022848300000000 ] - [ 0.0006100200000000, 0.0000000000000000, 0.0031570300000000 ] - [ -0.0005975400000000, 0.0000000000000000, 0.0023470000000000 ] - [ 0.0004920700000000, 0.0000000000000000, -0.0008082600000000 ] - [ 0.0003461300000000, 0.0000000000000000, 0.0003821500000000 ] - [ 0.0005283300000000, 0.0000000000000000, -0.0006380300000000 ] - [ 0.0003991300000000, 0.0000000000000000, 0.0004311700000000 ] - [ -0.0036997000000000, 0.0043612800000000, -0.0028276000000000 ] - [ 0.0010494300000000, -0.0000329800000000, 0.0006059800000000 ] - [ -0.0036997000000000, -0.0043612800000000, -0.0028276000000000 ] - [ 0.0010494300000000, 0.0000329800000000, 0.0006059800000000 ] - [ 0.0005874700000000, 0.0000000000000000, -0.0028325200000000 ] - [ -0.0008171300000000, 0.0000000000000000, -0.0005468000000000 ] - [ 0.0000720700000000, 0.0000000000000000, -0.0019379000000000 ] - [ -0.0007608700000000, 0.0000000000000000, -0.0005427600000000 ] - [ 0.0012976000000000, -0.0061120300000000, 0.0077617000000000 ] - [ -0.0010885600000000, -0.0002644500000000, 0.0022457300000000 ] - [ 0.0012976000000000, 0.0061120300000000, 0.0077617000000000 ] - [ -0.0010885600000000, 0.0002644500000000, 0.0022457300000000 ] - [ -0.0008641400000000, -0.0001381600000000, 0.0000938700000000 ] - [ 0.0004763600000000, -0.0000208900000000, 0.0017516900000000 ] - [ -0.0008641400000000, 0.0001381600000000, 0.0000938700000000 ] - [ 0.0004763600000000, 0.0000208900000000, 0.0017516900000000 ] - [ 0.0012978000000000, -0.0000638500000000, -0.0000417800000000 ] - [ 0.0013496000000000, -0.0000428200000000, 0.0001177400000000 ] - [ 0.0012978000000000, 0.0000638500000000, -0.0000417800000000 ] - [ 0.0013496000000000, 0.0000428200000000, 0.0001177400000000 ] - [ 0.0004659000000000, -0.0010671300000000, -0.0011118500000000 ] - [ -0.0024150700000000, -0.0005693500000000, -0.0011370400000000 ] - [ 0.0004659000000000, 0.0010671300000000, -0.0011118500000000 ] - [ -0.0024150700000000, 0.0005693500000000, -0.0011370400000000 ] - [ -0.0007078600000000, 0.0000000000000000, 0.0017384100000000 ] - [ 0.0033779400000000, 0.0000000000000000, 0.0024291600000000 ] - [ -0.0009636700000000, 0.0000000000000000, 0.0016900500000000 ] - [ 0.0036292700000000, 0.0000000000000000, 0.0022081800000000 ] - [ -0.0010025200000000, 0.0000000000000000, -0.0017382700000000 ] - [ -0.0008650400000000, 0.0000000000000000, -0.0017385600000000 ] - [ -0.0010573500000000, 0.0000000000000000, -0.0016579400000000 ] - [ -0.0008796200000000, 0.0000000000000000, -0.0016581900000000 ] - [ -0.0000610500000000, 0.0000000000000000, -0.0027497900000000 ] - [ -0.0010143400000000, 0.0000000000000000, -0.0040743200000000 ] - [ -0.0001278000000000, 0.0000000000000000, -0.0027305700000000 ] - [ -0.0008316500000000, 0.0000000000000000, -0.0034290600000000 ] - [ 0.0010560100000000, 0.0000000000000000, 0.0008330300000000 ] - [ -0.0029315700000000, 0.0000000000000000, 0.0032503200000000 ] - [ 0.0009814800000000, 0.0000000000000000, 0.0001910000000000 ] - [ -0.0008932900000000, 0.0000000000000000, 0.0012984800000000 ] - [ 0.0003608300000000, -0.0000132300000000, -0.0003193400000000 ] - [ 0.0018654000000000, -0.0002080700000000, -0.0022340400000000 ] - [ 0.0003608300000000, 0.0000132300000000, -0.0003193400000000 ] - [ 0.0018654000000000, 0.0002080700000000, -0.0022340400000000 ] - [ 0.0005157500000000, 0.0000000000000000, 0.0000927900000000 ] - [ -0.0099260300000000, 0.0000000000000000, -0.0108532000000000 ] - [ -0.0003469400000000, 0.0000000000000000, 0.0004248800000000 ] - [ -0.0008068100000000, 0.0000000000000000, 0.0005304500000000 ] - [ -0.0010870900000000, -0.0000103800000000, -0.0017539500000000 ] - [ -0.0006486700000000, -0.0000016700000000, -0.0026105900000000 ] - [ -0.0010870900000000, 0.0000103800000000, -0.0017539500000000 ] - [ -0.0006486700000000, 0.0000016700000000, -0.0026105900000000 ] - [ -0.0004482200000000, -0.0000284700000000, -0.0014966900000000 ] - [ 0.0063983700000000, 0.0065937800000000, -0.0057717600000000 ] - [ -0.0004482200000000, 0.0000284700000000, -0.0014966900000000 ] - [ 0.0063983700000000, -0.0065937800000000, -0.0057717600000000 ] - [ 0.0011306100000000, -0.0000851800000000, -0.0004012800000000 ] - [ -0.0060424100000000, -0.0166912900000000, 0.0021316000000000 ] - [ 0.0011306100000000, 0.0000851800000000, -0.0004012800000000 ] - [ -0.0060424100000000, 0.0166912900000000, 0.0021316000000000 ] - [ -0.0011212500000000, -0.0000456700000000, 0.0006348100000000 ] - [ -0.0014914400000000, -0.0005199700000000, -0.0005030600000000 ] - [ -0.0011212500000000, 0.0000456700000000, 0.0006348100000000 ] - [ -0.0014914400000000, 0.0005199700000000, -0.0005030600000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0027048900000000, 0.0001603700000000, 0.0004345100000000 ] - [ 0.0004700400000000, -0.0000218300000000, -0.0002049400000000 ] - [ 0.0027048900000000, -0.0001603700000000, 0.0004345100000000 ] - [ 0.0004700400000000, 0.0000218300000000, -0.0002049400000000 ] - [ 0.0177878900000000, 0.0033819100000000, 0.0033795000000000 ] - [ -0.0023757300000000, -0.0000294200000000, -0.0013052500000000 ] - [ 0.0177878900000000, -0.0033819100000000, 0.0033795000000000 ] - [ -0.0023757300000000, 0.0000294200000000, -0.0013052500000000 ] - [ -0.0002978600000000, 0.0000000000000000, -0.0001091700000000 ] - [ -0.0027010900000000, 0.0000000000000000, 0.0012179500000000 ] - [ -0.0003833400000000, 0.0000000000000000, -0.0000810100000000 ] - [ -0.0024733600000000, 0.0000000000000000, 0.0010158800000000 ] - [ -0.0124211300000000, 0.0000000000000000, -0.0170024000000000 ] - [ -0.0100738200000000, 0.0000000000000000, -0.0010513900000000 ] - [ -0.0004450700000000, 0.0000000000000000, -0.0050519500000000 ] - [ -0.0041523200000000, 0.0000000000000000, -0.0009080900000000 ] - [ 0.0007782300000000, 0.0011602900000000, -0.0023777800000000 ] - [ 0.0000678300000000, -0.0034721700000000, 0.0052416200000000 ] - [ 0.0007782300000000, -0.0011602900000000, -0.0023777800000000 ] - [ 0.0000678300000000, 0.0034721700000000, 0.0052416200000000 ] - [ -0.0039152800000000, 0.0005223800000000, 0.0036876200000000 ] - [ 0.0003578700000000, -0.0047787700000000, -0.0059654800000000 ] - [ -0.0039152800000000, -0.0005223800000000, 0.0036876200000000 ] - [ 0.0003578700000000, 0.0047787700000000, -0.0059654800000000 ] - [ -0.0025292100000000, 0.0000000000000000, -0.0001944600000000 ] - [ 0.0003684000000000, 0.0000000000000000, 0.0017427800000000 ] - [ -0.0023916300000000, 0.0000000000000000, -0.0000461500000000 ] - [ 0.0000417100000000, 0.0000000000000000, 0.0014937800000000 ] - [ -0.0033846500000000, 0.0000000000000000, 0.0014652700000000 ] - [ 0.0018589800000000, 0.0000000000000000, -0.0007375600000000 ] - [ -0.0032320700000000, 0.0000000000000000, 0.0013944500000000 ] - [ 0.0009552400000000, 0.0000000000000000, 0.0000227500000000 ] - [ 0.0082870900000000, 0.0000395000000000, 0.0001602300000000 ] - [ -0.0050446500000000, -0.0000082800000000, 0.0002970800000000 ] - [ 0.0082870900000000, -0.0000395000000000, 0.0001602300000000 ] - [ -0.0050446500000000, 0.0000082800000000, 0.0002970800000000 ] - [ -0.0002705600000000, 0.0000000000000000, 0.0040803400000000 ] - [ -0.0013395900000000, 0.0000000000000000, -0.0014379800000000 ] - [ 0.0011131000000000, 0.0000000000000000, 0.0027281500000000 ] - [ -0.0010760300000000, 0.0000000000000000, -0.0011820100000000 ] - [ -0.0014026500000000, 0.0000783000000000, 0.0012274800000000 ] - [ -0.0002489800000000, -0.0000377600000000, 0.0005675900000000 ] - [ -0.0014026500000000, -0.0000783000000000, 0.0012274800000000 ] - [ -0.0002489800000000, 0.0000377600000000, 0.0005675900000000 ] - [ -0.0064255400000000, 0.0000000000000000, 0.0000379700000000 ] - [ 0.0446664000000000, 0.0000000000000000, -0.0234808000000000 ] - [ -0.0038297300000000, 0.0000000000000000, -0.0009339600000000 ] - [ 0.0053694200000000, 0.0000000000000000, -0.0035421800000000 ] - [ 0.0001515200000000, 0.0000000000000000, -0.0019022300000000 ] - [ 0.0022085100000000, 0.0000000000000000, -0.0014377600000000 ] - [ 0.0002490100000000, 0.0000000000000000, -0.0018229300000000 ] - [ 0.0021317200000000, 0.0000000000000000, -0.0014199400000000 ] - [ -0.0083554500000000, 0.0000000000000000, 0.0003142700000000 ] - [ 0.0009444200000000, 0.0000000000000000, 0.0012786400000000 ] - [ -0.0047819200000000, 0.0000000000000000, 0.0000792000000000 ] - [ 0.0006613300000000, 0.0000000000000000, 0.0012865600000000 ] - [ -0.1041162000000000, 0.0000000000000000, 0.0587765600000000 ] - [ 0.0034266200000000, 0.0000000000000000, 0.0017344100000000 ] - [ -0.0063020300000000, 0.0000000000000000, 0.0059576400000000 ] - [ 0.0024020700000000, 0.0000000000000000, 0.0017049700000000 ] - [ -0.0008250800000000, 0.0000000000000000, -0.0005392200000000 ] - [ 0.0017852300000000, 0.0000000000000000, 0.0011065900000000 ] - [ -0.0006944300000000, 0.0000000000000000, 0.0001420800000000 ] - [ 0.0016821300000000, 0.0000000000000000, 0.0010551200000000 ] - [ -0.0010312300000000, 0.0000298800000000, -0.0001866900000000 ] - [ 0.0020580100000000, 0.0000696400000000, -0.0003808900000000 ] - [ -0.0010312300000000, -0.0000298800000000, -0.0001866900000000 ] - [ 0.0020580100000000, -0.0000696400000000, -0.0003808900000000 ] - [ -0.0023718600000000, 0.0000000000000000, -0.0087065400000000 ] - [ 0.0005802700000000, 0.0000000000000000, 0.0001020000000000 ] - [ -0.0007612400000000, 0.0000000000000000, -0.0032956600000000 ] - [ 0.0004978600000000, 0.0000000000000000, 0.0001193000000000 ] - [ -0.0028541200000000, -0.0025852600000000, 0.0064411600000000 ] - [ 0.0022880800000000, 0.0014065000000000, 0.0001593600000000 ] - [ -0.0028541200000000, 0.0025852600000000, 0.0064411600000000 ] - [ 0.0022880800000000, -0.0014065000000000, 0.0001593600000000 ] - [ -0.0001573300000000, -0.0000250500000000, 0.0016821900000000 ] - [ 0.0003678900000000, 0.0000311900000000, 0.0016715200000000 ] - [ -0.0001573300000000, 0.0000250500000000, 0.0016821900000000 ] - [ 0.0003678900000000, -0.0000311900000000, 0.0016715200000000 ] - [ 0.0012367100000000, -0.0002309300000000, -0.0001823100000000 ] - [ 0.0014533700000000, 0.0000539500000000, 0.0011634100000000 ] - [ 0.0012367100000000, 0.0002309300000000, -0.0001823100000000 ] - [ 0.0014533700000000, -0.0000539500000000, 0.0011634100000000 ] - [ 0.0069714500000000, -0.0104170700000000, -0.0045281300000000 ] - [ 0.0018464100000000, 0.0015150600000000, 0.0001179700000000 ] - [ 0.0069714500000000, 0.0104170700000000, -0.0045281300000000 ] - [ 0.0018464100000000, -0.0015150600000000, 0.0001179700000000 ] - [ 0.0011881300000000, 0.0000000000000000, 0.0025738400000000 ] - [ 0.0011567300000000, 0.0000000000000000, -0.0016248500000000 ] - [ 0.0013212200000000, 0.0000000000000000, 0.0022264100000000 ] - [ 0.0011639800000000, 0.0000000000000000, -0.0007389200000000 ] - [ -0.0005471900000000, 0.0000000000000000, -0.0017091900000000 ] - [ -0.0012869700000000, 0.0000000000000000, -0.0007468700000000 ] - [ -0.0006736800000000, 0.0000000000000000, -0.0015247000000000 ] - [ -0.0012715700000000, 0.0000000000000000, -0.0008142700000000 ] - [ 0.0006633600000000, 0.0000000000000000, -0.0037004200000000 ] - [ 0.0006477500000000, 0.0000000000000000, 0.0007672400000000 ] - [ 0.0003011500000000, 0.0000000000000000, -0.0036577600000000 ] - [ 0.0002838200000000, 0.0000000000000000, -0.0000749500000000 ] - [ 0.0075361900000000, 0.0000000000000000, 0.0042733400000000 ] - [ 0.0203012200000000, 0.0000000000000000, -0.0126683000000000 ] - [ 0.0022302700000000, 0.0000000000000000, -0.0002562300000000 ] - [ 0.0016535200000000, 0.0000000000000000, -0.0012086400000000 ] - [ 0.0012629500000000, -0.0000117900000000, -0.0003204300000000 ] - [ 0.0003249900000000, 0.0000291000000000, -0.0005243300000000 ] - [ 0.0012629500000000, 0.0000117900000000, -0.0003204300000000 ] - [ 0.0003249900000000, -0.0000291000000000, -0.0005243300000000 ] - [ 0.0037653100000000, 0.0000000000000000, 0.0000271100000000 ] - [ 0.0204254400000000, 0.0000000000000000, 0.0052916100000000 ] - [ 0.0025113000000000, 0.0000000000000000, 0.0011639200000000 ] - [ -0.0006757100000000, 0.0000000000000000, 0.0011007900000000 ] - [ -0.0000338800000000, -0.0000094800000000, -0.0014597200000000 ] - [ -0.0014031600000000, -0.0001185200000000, -0.0009301600000000 ] - [ -0.0000338800000000, 0.0000094800000000, -0.0014597200000000 ] - [ -0.0014031600000000, 0.0001185200000000, -0.0009301600000000 ] - [ 0.0017330400000000, -0.0000796400000000, -0.0023020000000000 ] - [ -0.0016343200000000, 0.0000980200000000, -0.0028856400000000 ] - [ 0.0017330400000000, 0.0000796400000000, -0.0023020000000000 ] - [ -0.0016343200000000, -0.0000980200000000, -0.0028856400000000 ] - [ 0.0028679800000000, -0.0005023200000000, -0.0002384300000000 ] - [ -0.0018236800000000, 0.0111762300000000, -0.0070690400000000 ] - [ 0.0028679800000000, 0.0005023200000000, -0.0002384300000000 ] - [ -0.0018236800000000, -0.0111762300000000, -0.0070690400000000 ] - [ 0.0017177700000000, -0.0000933700000000, 0.0006660900000000 ] - [ -0.0057339700000000, 0.0013641800000000, 0.0026276900000000 ] - [ 0.0017177700000000, 0.0000933700000000, 0.0006660900000000 ] - [ -0.0057339700000000, -0.0013641800000000, 0.0026276900000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003107000000000, -0.0001610700000000, -0.0014403400000000 ] - [ 0.0025424900000000, 0.0000217700000000, -0.0008162900000000 ] - [ 0.0003107000000000, 0.0001610700000000, -0.0014403400000000 ] - [ 0.0025424900000000, -0.0000217700000000, -0.0008162900000000 ] - [ -0.0152354700000000, -0.0033011000000000, -0.0035515700000000 ] - [ 0.0049488400000000, 0.0000262700000000, 0.0011235600000000 ] - [ -0.0152354700000000, 0.0033011000000000, -0.0035515700000000 ] - [ 0.0049488400000000, -0.0000262700000000, 0.0011235600000000 ] - [ -0.0022893100000000, 0.0000000000000000, -0.0000452500000000 ] - [ 0.0001203600000000, 0.0000000000000000, -0.0013726400000000 ] - [ -0.0022024900000000, 0.0000000000000000, -0.0000733600000000 ] - [ -0.0001061100000000, 0.0000000000000000, -0.0011727000000000 ] - [ 0.0088429500000000, 0.0000000000000000, 0.0157867300000000 ] - [ 0.0070275300000000, 0.0000000000000000, 0.0000269100000000 ] - [ -0.0026027000000000, 0.0000000000000000, 0.0040128500000000 ] - [ 0.0011440000000000, 0.0000000000000000, -0.0001210200000000 ] - [ 0.0022319700000000, -0.0011724000000000, 0.0034200600000000 ] - [ 0.0029518700000000, 0.0034490500000000, -0.0041964900000000 ] - [ 0.0022319700000000, 0.0011724000000000, 0.0034200600000000 ] - [ 0.0029518700000000, -0.0034490500000000, -0.0041964900000000 ] - [ 0.0064875000000000, -0.0005280800000000, -0.0035480400000000 ] - [ 0.0022608200000000, 0.0047429400000000, 0.0060797700000000 ] - [ 0.0064875000000000, 0.0005280800000000, -0.0035480400000000 ] - [ 0.0022608200000000, -0.0047429400000000, 0.0060797700000000 ] - [ -0.0000508000000000, 0.0000000000000000, 0.0003747600000000 ] - [ -0.0029374300000000, 0.0000000000000000, -0.0015654200000000 ] - [ -0.0001896500000000, 0.0000000000000000, 0.0002240700000000 ] - [ -0.0026141300000000, 0.0000000000000000, -0.0013159500000000 ] - [ 0.0003614800000000, 0.0000000000000000, -0.0004459600000000 ] - [ -0.0048460300000000, 0.0000000000000000, 0.0017961700000000 ] - [ 0.0002087000000000, 0.0000000000000000, -0.0003747700000000 ] - [ -0.0039425700000000, 0.0000000000000000, 0.0010302300000000 ] - [ -0.0096529400000000, -0.0000200100000000, -0.0005285100000000 ] - [ 0.0036832900000000, 0.0000050000000000, -0.0006573100000000 ] - [ -0.0096529400000000, 0.0000200100000000, -0.0005285100000000 ] - [ 0.0036832900000000, -0.0000050000000000, -0.0006573100000000 ] - [ 0.0015791800000000, 0.0000000000000000, -0.0044245300000000 ] - [ 0.0027032700000000, 0.0000000000000000, 0.0010580500000000 ] - [ 0.0001873300000000, 0.0000000000000000, -0.0030617000000000 ] - [ 0.0024418300000000, 0.0000000000000000, 0.0008044800000000 ] - [ 0.0000294300000000, -0.0000778300000000, -0.0008405500000000 ] - [ -0.0010924600000000, 0.0000374800000000, -0.0001824900000000 ] - [ 0.0000294300000000, 0.0000778300000000, -0.0008405500000000 ] - [ -0.0010924600000000, -0.0000374800000000, -0.0001824900000000 ] - [ 0.0078016900000000, 0.0000000000000000, 0.0003247100000000 ] - [ -0.0410244400000000, 0.0000000000000000, 0.0213594900000000 ] - [ 0.0051827000000000, 0.0000000000000000, 0.0013022600000000 ] - [ -0.0039664100000000, 0.0000000000000000, 0.0038702300000000 ] - [ 0.0022592100000000, 0.0000000000000000, -0.0005273500000000 ] - [ 0.0002045300000000, 0.0000000000000000, -0.0009850200000000 ] - [ 0.0021625000000000, 0.0000000000000000, -0.0006061600000000 ] - [ 0.0002806400000000, 0.0000000000000000, -0.0010026300000000 ] - [ 0.0060548500000000, 0.0000000000000000, 0.0015036600000000 ] - [ -0.0032262400000000, 0.0000000000000000, 0.0004577200000000 ] - [ 0.0024990500000000, 0.0000000000000000, 0.0016617800000000 ] - [ -0.0029416700000000, 0.0000000000000000, 0.0004530600000000 ] - [ 0.1019587900000000, 0.0000000000000000, -0.0519300000000000 ] - [ -0.0037890500000000, 0.0000000000000000, 0.0024225700000000 ] - [ 0.0059250300000000, 0.0000000000000000, -0.0017558700000000 ] - [ -0.0027627700000000, 0.0000000000000000, 0.0024475100000000 ] - [ 0.0021495200000000, 0.0000000000000000, 0.0025921300000000 ] - [ -0.0004592600000000, 0.0000000000000000, 0.0009609100000000 ] - [ 0.0020179600000000, 0.0000000000000000, 0.0019068500000000 ] - [ -0.0003563200000000, 0.0000000000000000, 0.0010123900000000 ] - [ 0.0023964400000000, -0.0000307200000000, 0.0001180600000000 ] - [ -0.0006965500000000, -0.0000690300000000, 0.0003115000000000 ] - [ 0.0023964400000000, 0.0000307200000000, 0.0001180600000000 ] - [ -0.0006965500000000, 0.0000690300000000, 0.0003115000000000 ] - [ 0.0010822500000000, 0.0000000000000000, 0.0085806300000000 ] - [ -0.0019458800000000, 0.0000000000000000, -0.0001555800000000 ] - [ -0.0005713500000000, 0.0000000000000000, 0.0031450300000000 ] - [ -0.0018653500000000, 0.0000000000000000, -0.0001725800000000 ] - [ 0.0015427200000000, 0.0026111100000000, -0.0043893000000000 ] - [ -0.0036091100000000, -0.0013954400000000, 0.0019051000000000 ] - [ 0.0015427200000000, -0.0026111100000000, -0.0043893000000000 ] - [ -0.0036091100000000, 0.0013954400000000, 0.0019051000000000 ] - [ 0.0005185400000000, 0.0000250100000000, 0.0024576900000000 ] - [ -0.0000140500000000, -0.0000308300000000, 0.0024690800000000 ] - [ 0.0005185400000000, -0.0000250100000000, 0.0024576900000000 ] - [ -0.0000140500000000, 0.0000308300000000, 0.0024690800000000 ] - [ 0.0010538700000000, 0.0002326900000000, 0.0019112300000000 ] - [ 0.0008244500000000, -0.0000539600000000, 0.0005780100000000 ] - [ 0.0010538700000000, -0.0002326900000000, 0.0019112300000000 ] - [ 0.0008244500000000, 0.0000539600000000, 0.0005780100000000 ] - [ -0.0094109100000000, 0.0105549500000000, 0.0021742400000000 ] - [ -0.0042553700000000, -0.0015006600000000, -0.0025219100000000 ] - [ -0.0094109100000000, -0.0105549500000000, 0.0021742400000000 ] - [ -0.0042553700000000, 0.0015006600000000, -0.0025219100000000 ] - [ 0.0012273200000000, 0.0000000000000000, -0.0001686800000000 ] - [ 0.0012509600000000, 0.0000000000000000, 0.0040295600000000 ] - [ 0.0010925800000000, 0.0000000000000000, 0.0001825800000000 ] - [ 0.0012428000000000, 0.0000000000000000, 0.0031469100000000 ] - [ -0.0017221000000000, 0.0000000000000000, -0.0000413400000000 ] - [ -0.0010014500000000, 0.0000000000000000, -0.0009940300000000 ] - [ -0.0015970500000000, 0.0000000000000000, -0.0002244800000000 ] - [ -0.0010170100000000, 0.0000000000000000, -0.0009274200000000 ] - [ -0.0010037800000000, 0.0000000000000000, -0.0004332600000000 ] - [ -0.0010199100000000, 0.0000000000000000, -0.0049006300000000 ] - [ -0.0006410200000000, 0.0000000000000000, -0.0004760400000000 ] - [ -0.0006586000000000, 0.0000000000000000, -0.0040645800000000 ] - [ -0.0062828500000000, 0.0000000000000000, -0.0064057700000000 ] - [ -0.0187809500000000, 0.0000000000000000, 0.0105322100000000 ] - [ -0.0009015100000000, 0.0000000000000000, -0.0018113000000000 ] - [ -0.0003427400000000, 0.0000000000000000, -0.0008525500000000 ] - [ 0.0001055700000000, 0.0000116400000000, 0.0003727900000000 ] - [ 0.0010339800000000, -0.0000287200000000, 0.0005780600000000 ] - [ 0.0001055700000000, -0.0000116400000000, 0.0003727900000000 ] - [ 0.0010339800000000, 0.0000287200000000, 0.0005780600000000 ] - [ -0.0051468300000000, 0.0000000000000000, 0.0000543900000000 ] - [ -0.0214992600000000, 0.0000000000000000, -0.0051426500000000 ] - [ -0.0038759400000000, 0.0000000000000000, -0.0010962600000000 ] - [ -0.0007021700000000, 0.0000000000000000, -0.0010293400000000 ] - [ -0.0012875000000000, 0.0000093500000000, -0.0006066100000000 ] - [ 0.0000654700000000, 0.0001191800000000, -0.0011537200000000 ] - [ -0.0012875000000000, -0.0000093500000000, -0.0006066100000000 ] - [ 0.0000654700000000, -0.0001191800000000, -0.0011537200000000 ] - [ -0.0013710200000000, 0.0000807400000000, -0.0018546900000000 ] - [ 0.0019897100000000, -0.0000982500000000, -0.0012679200000000 ] - [ -0.0013710200000000, -0.0000807400000000, -0.0018546900000000 ] - [ 0.0019897100000000, 0.0000982500000000, -0.0012679200000000 ] - [ -0.0005906000000000, 0.0005088100000000, -0.0015032200000000 ] - [ 0.0040419300000000, -0.0110943500000000, 0.0053350100000000 ] - [ -0.0005906000000000, -0.0005088100000000, -0.0015032200000000 ] - [ 0.0040419300000000, 0.0110943500000000, 0.0053350100000000 ] - [ -0.0041268600000000, 0.0000945500000000, 0.0017603500000000 ] - [ 0.0032603300000000, -0.0013720600000000, -0.0002275600000000 ] - [ -0.0041268600000000, -0.0000945500000000, 0.0017603500000000 ] - [ 0.0032603300000000, 0.0013720600000000, -0.0002275600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016010900000000, 0.0000067400000000, -0.0005559700000000 ] - [ 0.0015095400000000, 0.0000003800000000, -0.0005213800000000 ] - [ 0.0014143000000000, 0.0000007800000000, -0.0004912100000000 ] - [ 0.0015114100000000, -0.0000005800000000, -0.0005113400000000 ] - [ -0.0024516800000000, 0.0108411700000000, 0.0025732800000000 ] - [ 0.0014237800000000, -0.0000033100000000, 0.0000289100000000 ] - [ 0.0047820700000000, 0.0097105300000000, -0.0018104600000000 ] - [ 0.0011632100000000, -0.0000065700000000, -0.0001823300000000 ] - [ -0.0012891600000000, 0.0003112100000000, -0.0000924700000000 ] - [ -0.0012843700000000, 0.0000585900000000, -0.0000914500000000 ] - [ -0.0012884300000000, -0.0003097100000000, -0.0000915100000000 ] - [ -0.0012856500000000, -0.0000588400000000, -0.0000906500000000 ] - [ -0.0015682500000000, 0.0141151000000000, -0.0005279800000000 ] - [ -0.0014837400000000, 0.0000274400000000, -0.0004995000000000 ] - [ -0.0014920400000000, -0.0069560400000000, -0.0004800500000000 ] - [ -0.0015093100000000, -0.0001339800000000, -0.0005046200000000 ] - [ 0.0021260000000000, 0.0000083600000000, 0.0009264400000000 ] - [ 0.0003989800000000, 0.0001358300000000, 0.0010806500000000 ] - [ 0.0008902100000000, -0.0000028500000000, 0.0000945200000000 ] - [ 0.0026215300000000, 0.0000954700000000, -0.0000808200000000 ] - [ 0.0045895900000000, 0.0000098500000000, -0.0020403500000000 ] - [ -0.0020710700000000, -0.0001721400000000, 0.0006108800000000 ] - [ -0.0019786200000000, -0.0000014200000000, 0.0022091700000000 ] - [ 0.0046065700000000, -0.0002094200000000, -0.0004009400000000 ] - [ -0.0012888200000000, 0.0000555500000000, 0.0000781900000000 ] - [ -0.0012913000000000, 0.0005132400000000, 0.0000703900000000 ] - [ -0.0012884100000000, -0.0000570500000000, 0.0000784000000000 ] - [ -0.0012918800000000, -0.0005142000000000, 0.0000747200000000 ] - [ -0.0015047200000000, 0.0002854100000000, 0.0005112800000000 ] - [ -0.0015113300000000, 0.0031039600000000, 0.0005032100000000 ] - [ -0.0015027500000000, -0.0002953900000000, 0.0005098700000000 ] - [ -0.0015262400000000, -0.0029677600000000, 0.0004931600000000 ] - [ 0.0004579800000000, -0.0001816500000000, 0.0032081900000000 ] - [ -0.0006957300000000, -0.0000022600000000, -0.0002079000000000 ] - [ -0.0018347000000000, -0.0002416600000000, -0.0035923600000000 ] - [ -0.0006507100000000, -0.0000054600000000, -0.0001759800000000 ] - [ 0.0006809000000000, -0.0000985100000000, -0.0001951400000000 ] - [ 0.0006782600000000, 0.0000366300000000, -0.0001889300000000 ] - [ 0.0007061300000000, 0.0005774500000000, -0.0002215700000000 ] - [ 0.0006773600000000, -0.0000356700000000, -0.0001898000000000 ] - [ -0.0006761600000000, 0.0000025300000000, 0.0001945400000000 ] - [ -0.0008435300000000, 0.0000017900000000, 0.0000902000000000 ] - [ -0.0006749300000000, -0.0000023500000000, 0.0001643500000000 ] - [ -0.0005282700000000, 0.0000005200000000, 0.0002701800000000 ] - [ 0.0006782500000000, 0.0000875800000000, 0.0002005000000000 ] - [ 0.0006763900000000, 0.0184018200000000, 0.0002306400000000 ] - [ 0.0006881300000000, -0.0000773100000000, 0.0001982100000000 ] - [ 0.0006455900000000, -0.0104119100000000, 0.0002402000000000 ] - [ 0.0012064300000000, -0.0001127200000000, -0.0012009500000000 ] - [ 0.0012043700000000, -0.0000161000000000, -0.0012038900000000 ] - [ 0.0012077300000000, 0.0000916000000000, -0.0012000400000000 ] - [ 0.0012041000000000, 0.0000160500000000, -0.0012041300000000 ] - [ -0.0011320100000000, -0.0032082400000000, 0.0009358800000000 ] - [ -0.0011428800000000, -0.0000477600000000, 0.0008717100000000 ] - [ -0.0011408200000000, 0.0015605800000000, 0.0008608400000000 ] - [ -0.0011439400000000, 0.0000639400000000, 0.0008705700000000 ] - [ 0.0002947300000000, -0.0742304600000000, 0.0010767900000000 ] - [ -0.0001792200000000, -0.0000479600000000, 0.0020668000000000 ] - [ -0.0001581800000000, 0.0116648600000000, 0.0020276400000000 ] - [ -0.0001790600000000, 0.0000434900000000, 0.0020695700000000 ] - [ 0.0006611900000000, -0.0000275300000000, 0.0010352700000000 ] - [ 0.0006600500000000, -0.0000198200000000, 0.0010332900000000 ] - [ 0.0006632500000000, -0.0001192700000000, 0.0010460900000000 ] - [ 0.0006602900000000, 0.0000190000000000, 0.0010343600000000 ] - [ 0.0004070200000000, -0.0000052400000000, -0.0006351500000000 ] - [ 0.0007340900000000, -0.0000020300000000, -0.0000681200000000 ] - [ 0.0009693400000000, -0.0000020900000000, 0.0005831400000000 ] - [ 0.0006291700000000, -0.0000011200000000, 0.0000112300000000 ] - [ -0.0006733700000000, -0.0068279600000000, -0.0000717000000000 ] - [ -0.0006842100000000, -0.0000896900000000, -0.0000336300000000 ] - [ -0.0007079300000000, 0.0158189300000000, 0.0000306700000000 ] - [ -0.0006849500000000, 0.0001006000000000, -0.0000336400000000 ] - [ -0.0016825800000000, 0.0003676300000000, -0.0005791100000000 ] - [ -0.0006040200000000, 0.0000526100000000, 0.0010727200000000 ] - [ 0.0003642100000000, 0.0003907700000000, 0.0026269800000000 ] - [ -0.0007329600000000, 0.0000686500000000, 0.0009913500000000 ] - [ 0.0001524300000000, -0.0000012000000000, 0.0020542800000000 ] - [ 0.0002087200000000, 0.0000005000000000, 0.0020990800000000 ] - [ 0.0002018300000000, 0.0000000700000000, 0.0021000300000000 ] - [ 0.0001465300000000, 0.0000005800000000, 0.0020539000000000 ] - [ 0.0012638200000000, -0.0000164600000000, 0.0007412200000000 ] - [ 0.0011592800000000, -0.0000012400000000, 0.0008510500000000 ] - [ 0.0010083200000000, -0.0000023900000000, 0.0010160700000000 ] - [ 0.0011218800000000, 0.0000002600000000, 0.0008926400000000 ] - [ -0.0133531800000000, 0.0048757300000000, -0.0012644300000000 ] - [ -0.0010620700000000, -0.0001079200000000, -0.0015430400000000 ] - [ 0.0108083200000000, 0.0048963600000000, -0.0011808900000000 ] - [ -0.0013517800000000, -0.0000941500000000, -0.0008889000000000 ] - [ 0.0012057000000000, -0.0001945800000000, 0.0012108400000000 ] - [ 0.0012058500000000, -0.0001695600000000, 0.0012195700000000 ] - [ 0.0012059700000000, 0.0001931500000000, 0.0012098500000000 ] - [ 0.0012050500000000, 0.0002129500000000, 0.0012131500000000 ] - [ -0.0011416900000000, -0.0000024900000000, -0.0008702800000000 ] - [ -0.0011384400000000, -0.0000694500000000, -0.0008700700000000 ] - [ -0.0011460000000000, 0.0000105800000000, -0.0008648500000000 ] - [ -0.0011385700000000, 0.0000699700000000, -0.0008692900000000 ] - [ -0.0001791600000000, -0.0007782600000000, -0.0020707000000000 ] - [ -0.0001714500000000, -0.0007782500000000, -0.0020769900000000 ] - [ -0.0001870600000000, 0.0007370400000000, -0.0020711000000000 ] - [ -0.0001698100000000, 0.0007368200000000, -0.0020747200000000 ] - [ 0.0006807200000000, -0.0002301500000000, -0.0010180700000000 ] - [ 0.0005657700000000, 0.0009514000000000, -0.0009737300000000 ] - [ 0.0006587900000000, 0.0004371600000000, -0.0010380700000000 ] - [ 0.0006664100000000, 0.0015050600000000, -0.0010395600000000 ] - [ 0.0006790500000000, 0.0000005500000000, 0.0000377800000000 ] - [ 0.0007124400000000, -0.0000028500000000, 0.0000493400000000 ] - [ 0.0006836400000000, 0.0000015100000000, 0.0000348700000000 ] - [ 0.0006549100000000, -0.0000030600000000, 0.0000264200000000 ] - [ -0.0006860900000000, -0.0013138000000000, 0.0000205300000000 ] - [ -0.0007442300000000, -0.0043291800000000, 0.0000009300000000 ] - [ -0.0006923400000000, 0.0015468200000000, 0.0000249000000000 ] - [ -0.0006739000000000, 0.0012125400000000, 0.0000237000000000 ] - [ -0.0006574700000000, -0.0000000700000000, -0.0010034200000000 ] - [ -0.0006716600000000, 0.0000361200000000, -0.0006107400000000 ] - [ -0.0006679300000000, 0.0000014100000000, -0.0010582300000000 ] - [ -0.0006420200000000, 0.0000397500000000, -0.0014354000000000 ] - [ 0.0000946300000000, 0.0000053200000000, -0.0021117700000000 ] - [ 0.0002730900000000, -0.0000386100000000, -0.0029900200000000 ] - [ 0.0002545100000000, 0.0000065800000000, -0.0020267400000000 ] - [ 0.0000780300000000, -0.0000315000000000, -0.0011451900000000 ] - [ 0.0011316000000000, 0.0000029600000000, -0.0008460500000000 ] - [ 0.0062752200000000, 0.0039919600000000, -0.0074632300000000 ] - [ 0.0011467400000000, 0.0000090800000000, -0.0009028100000000 ] - [ -0.0039489100000000, 0.0040495300000000, 0.0056558600000000 ] - [ -0.0021001700000000, 0.0000345000000000, 0.0016108100000000 ] - [ 0.0036388000000000, 0.0006993700000000, 0.0062185000000000 ] - [ -0.0003273200000000, 0.0000366500000000, 0.0008032500000000 ] - [ -0.0059721000000000, 0.0007202300000000, -0.0037702500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010986900000000, -0.0001990000000000, -0.0042568300000000 ] - [ 0.0019342800000000, -0.0000005600000000, -0.0016966100000000 ] - [ 0.0010986900000000, 0.0001990000000000, -0.0042568300000000 ] - [ 0.0019342800000000, 0.0000005600000000, -0.0016966100000000 ] - [ -0.0000687100000000, 0.0007450300000000, 0.0165712200000000 ] - [ 0.0020931100000000, 0.0001174000000000, 0.0014369600000000 ] - [ -0.0000687100000000, -0.0007450300000000, 0.0165712200000000 ] - [ 0.0020931100000000, -0.0001174000000000, 0.0014369600000000 ] - [ -0.0017857100000000, 0.0000000000000000, -0.0033033100000000 ] - [ -0.0001453900000000, 0.0000000000000000, -0.0021760700000000 ] - [ -0.0015535400000000, 0.0000000000000000, -0.0029500900000000 ] - [ -0.0003341600000000, 0.0000000000000000, -0.0020011800000000 ] - [ -0.0069590800000000, 0.0000000000000000, 0.0098192900000000 ] - [ 0.0018744300000000, 0.0000000000000000, 0.0038460600000000 ] - [ -0.0020139900000000, 0.0000000000000000, 0.0059085300000000 ] - [ -0.0001964700000000, 0.0000000000000000, 0.0019713400000000 ] - [ -0.0000161500000000, 0.0004309800000000, -0.0000723200000000 ] - [ 0.0040226700000000, 0.0026572300000000, -0.0027907400000000 ] - [ -0.0000161500000000, -0.0004309800000000, -0.0000723200000000 ] - [ 0.0040226700000000, -0.0026572300000000, -0.0027907400000000 ] - [ 0.0043508200000000, -0.0000298500000000, 0.0012488100000000 ] - [ -0.0033304200000000, 0.0001366300000000, 0.0046196600000000 ] - [ 0.0043508200000000, 0.0000298500000000, 0.0012488100000000 ] - [ -0.0033304200000000, -0.0001366300000000, 0.0046196600000000 ] - [ -0.0014432700000000, 0.0000000000000000, -0.0014537200000000 ] - [ -0.0015602500000000, 0.0000000000000000, -0.0041661300000000 ] - [ -0.0014116600000000, 0.0000000000000000, -0.0013832000000000 ] - [ -0.0018100600000000, 0.0000000000000000, -0.0033196600000000 ] - [ -0.0001411000000000, 0.0000000000000000, 0.0001938900000000 ] - [ -0.0058695300000000, 0.0000000000000000, -0.0047442500000000 ] - [ -0.0003400900000000, 0.0000000000000000, 0.0002282300000000 ] - [ -0.0042300700000000, 0.0000000000000000, -0.0030476000000000 ] - [ -0.0046816000000000, 0.0069557400000000, -0.0050631100000000 ] - [ 0.0008775000000000, 0.0001276500000000, -0.0006124200000000 ] - [ -0.0046816000000000, -0.0069557400000000, -0.0050631100000000 ] - [ 0.0008775000000000, -0.0001276500000000, -0.0006124200000000 ] - [ 0.0074230100000000, 0.0000000000000000, -0.0072608700000000 ] - [ -0.0002187600000000, 0.0000000000000000, -0.0005390000000000 ] - [ 0.0050491600000000, 0.0000000000000000, -0.0047890400000000 ] - [ -0.0002105000000000, 0.0000000000000000, -0.0005509000000000 ] - [ 0.0006255400000000, -0.0002661900000000, -0.0026839200000000 ] - [ -0.0019927900000000, -0.0000058900000000, -0.0025923600000000 ] - [ 0.0006255400000000, 0.0002661900000000, -0.0026839200000000 ] - [ -0.0019927900000000, 0.0000058900000000, -0.0025923600000000 ] - [ 0.0005838600000000, 0.0000000000000000, 0.0023606000000000 ] - [ -0.0176069700000000, 0.0000000000000000, 0.0334700400000000 ] - [ 0.0014814900000000, 0.0000000000000000, 0.0024106500000000 ] - [ -0.0010750600000000, 0.0000000000000000, 0.0101800400000000 ] - [ 0.0016075900000000, 0.0000000000000000, 0.0013543100000000 ] - [ 0.0007894100000000, 0.0000000000000000, -0.0002356000000000 ] - [ 0.0015715400000000, 0.0000000000000000, 0.0011088200000000 ] - [ 0.0008290400000000, 0.0000000000000000, -0.0002737800000000 ] - [ 0.0007568700000000, 0.0000000000000000, 0.0198055000000000 ] - [ -0.0017364300000000, 0.0000000000000000, 0.0006635900000000 ] - [ -0.0004188900000000, 0.0000000000000000, -0.0002134100000000 ] - [ -0.0018300500000000, 0.0000000000000000, 0.0006006200000000 ] - [ 0.0544493400000000, 0.0000000000000000, -0.1109064400000000 ] - [ -0.0005148400000000, 0.0000000000000000, 0.0010401700000000 ] - [ 0.0036824400000000, 0.0000000000000000, -0.0066495300000000 ] - [ -0.0005424200000000, 0.0000000000000000, 0.0012174200000000 ] - [ 0.0014677900000000, 0.0000000000000000, 0.0047014100000000 ] - [ 0.0005671400000000, 0.0000000000000000, 0.0015843700000000 ] - [ 0.0011572300000000, 0.0000000000000000, 0.0037043400000000 ] - [ 0.0005923800000000, 0.0000000000000000, 0.0015602500000000 ] - [ 0.0026126500000000, -0.0003727400000000, 0.0024354500000000 ] - [ -0.0000706700000000, -0.0000691600000000, 0.0006541900000000 ] - [ 0.0026126500000000, 0.0003727400000000, 0.0024354500000000 ] - [ -0.0000706700000000, 0.0000691600000000, 0.0006541900000000 ] - [ -0.0090027700000000, 0.0000000000000000, 0.0203308700000000 ] - [ -0.0006198000000000, 0.0000000000000000, -0.0005550900000000 ] - [ -0.0040229100000000, 0.0000000000000000, 0.0083502200000000 ] - [ -0.0006261000000000, 0.0000000000000000, -0.0005275200000000 ] - [ 0.0023984300000000, -0.0021081800000000, -0.0001009900000000 ] - [ -0.0025003500000000, -0.0008013000000000, 0.0005076800000000 ] - [ 0.0023984300000000, 0.0021081800000000, -0.0001009900000000 ] - [ -0.0025003500000000, 0.0008013000000000, 0.0005076800000000 ] - [ 0.0005596900000000, 0.0000229700000000, 0.0040025600000000 ] - [ 0.0005725500000000, -0.0000222800000000, 0.0033596300000000 ] - [ 0.0005596900000000, -0.0000229700000000, 0.0040025600000000 ] - [ 0.0005725500000000, 0.0000222800000000, 0.0033596300000000 ] - [ -0.0000239900000000, 0.0005873400000000, 0.0028570700000000 ] - [ 0.0012267400000000, 0.0000047800000000, 0.0011958800000000 ] - [ -0.0000239900000000, -0.0005873400000000, 0.0028570700000000 ] - [ 0.0012267400000000, -0.0000047800000000, 0.0011958800000000 ] - [ -0.0066759400000000, 0.0009406500000000, -0.0075955100000000 ] - [ -0.0009142300000000, -0.0002574100000000, -0.0032458200000000 ] - [ -0.0066759400000000, -0.0009406500000000, -0.0075955100000000 ] - [ -0.0009142300000000, 0.0002574100000000, -0.0032458200000000 ] - [ 0.0016923400000000, 0.0000000000000000, 0.0021304100000000 ] - [ 0.0007372600000000, 0.0000000000000000, 0.0038607300000000 ] - [ 0.0017182000000000, 0.0000000000000000, 0.0019897000000000 ] - [ 0.0006987000000000, 0.0000000000000000, 0.0030987600000000 ] - [ -0.0029003600000000, 0.0000000000000000, 0.0011335000000000 ] - [ -0.0006094300000000, 0.0000000000000000, -0.0001997000000000 ] - [ -0.0023314500000000, 0.0000000000000000, 0.0004812300000000 ] - [ -0.0006266700000000, 0.0000000000000000, -0.0002189800000000 ] - [ -0.0030137800000000, 0.0000000000000000, -0.0026912500000000 ] - [ 0.0014620200000000, 0.0000000000000000, -0.0026882600000000 ] - [ -0.0021701800000000, 0.0000000000000000, -0.0025534700000000 ] - [ 0.0014194400000000, 0.0000000000000000, -0.0025509800000000 ] - [ 0.0027641600000000, 0.0000000000000000, -0.0004146400000000 ] - [ -0.0157498600000000, 0.0000000000000000, 0.0091155000000000 ] - [ 0.0012412700000000, 0.0000000000000000, -0.0020633500000000 ] - [ -0.0010983700000000, 0.0000000000000000, -0.0018186700000000 ] - [ -0.0000054900000000, 0.0000153600000000, 0.0014173900000000 ] - [ 0.0005451300000000, -0.0000125900000000, 0.0022157900000000 ] - [ -0.0000054900000000, -0.0000153600000000, 0.0014173900000000 ] - [ 0.0005451300000000, 0.0000125900000000, 0.0022157900000000 ] - [ -0.0010606200000000, 0.0000000000000000, -0.0022925000000000 ] - [ -0.0020166300000000, 0.0000000000000000, -0.0100545000000000 ] - [ -0.0020228100000000, 0.0000000000000000, -0.0017433400000000 ] - [ -0.0012458700000000, 0.0000000000000000, -0.0036807300000000 ] - [ -0.0011998700000000, 0.0000517600000000, -0.0006032200000000 ] - [ 0.0006067000000000, 0.0000581100000000, 0.0014662500000000 ] - [ -0.0011998700000000, -0.0000517600000000, -0.0006032200000000 ] - [ 0.0006067000000000, -0.0000581100000000, 0.0014662500000000 ] - [ -0.0000502800000000, -0.0000425500000000, -0.0013982800000000 ] - [ -0.0006331800000000, -0.0009174600000000, 0.0006003300000000 ] - [ -0.0000502800000000, 0.0000425500000000, -0.0013982800000000 ] - [ -0.0006331800000000, 0.0009174600000000, 0.0006003300000000 ] - [ 0.0010183900000000, -0.0002400100000000, -0.0014503600000000 ] - [ -0.0013179900000000, -0.0112015800000000, 0.0028314500000000 ] - [ 0.0010183900000000, 0.0002400100000000, -0.0014503600000000 ] - [ -0.0013179900000000, 0.0112015800000000, 0.0028314500000000 ] - [ -0.0023665200000000, 0.0000108300000000, 0.0008457500000000 ] - [ 0.0050301800000000, 0.0021164900000000, 0.0037945800000000 ] - [ -0.0023665200000000, -0.0000108300000000, 0.0008457500000000 ] - [ 0.0050301800000000, -0.0021164900000000, 0.0037945800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0019155100000000, 0.0001956100000000, 0.0032296500000000 ] - [ 0.0010812100000000, 0.0000007600000000, 0.0006720800000000 ] - [ 0.0019155100000000, -0.0001956100000000, 0.0032296500000000 ] - [ 0.0010812100000000, -0.0000007600000000, 0.0006720800000000 ] - [ 0.0025505500000000, -0.0000788800000000, -0.0163493100000000 ] - [ 0.0004848600000000, -0.0001165400000000, -0.0016001700000000 ] - [ 0.0025505500000000, 0.0000788800000000, -0.0163493100000000 ] - [ 0.0004848600000000, 0.0001165400000000, -0.0016001700000000 ] - [ -0.0007846700000000, 0.0000000000000000, 0.0031377900000000 ] - [ -0.0024376000000000, 0.0000000000000000, 0.0020084700000000 ] - [ -0.0010210300000000, 0.0000000000000000, 0.0027816500000000 ] - [ -0.0022480700000000, 0.0000000000000000, 0.0018325400000000 ] - [ 0.0036829600000000, 0.0000000000000000, -0.0109649600000000 ] - [ -0.0048827800000000, 0.0000000000000000, -0.0048901700000000 ] - [ -0.0010040200000000, 0.0000000000000000, -0.0069580200000000 ] - [ -0.0028220600000000, 0.0000000000000000, -0.0030034600000000 ] - [ 0.0030347400000000, -0.0004280400000000, 0.0010849200000000 ] - [ -0.0010136300000000, -0.0026608100000000, 0.0038128600000000 ] - [ 0.0030347400000000, 0.0004280400000000, 0.0010849200000000 ] - [ -0.0010136300000000, 0.0026608100000000, 0.0038128600000000 ] - [ -0.0017849200000000, 0.0000269700000000, -0.0010591900000000 ] - [ 0.0059035300000000, -0.0001230600000000, -0.0044283700000000 ] - [ -0.0017849200000000, -0.0000269700000000, -0.0010591900000000 ] - [ 0.0059035300000000, 0.0001230600000000, -0.0044283700000000 ] - [ -0.0011357500000000, 0.0000000000000000, 0.0016162600000000 ] - [ -0.0010265400000000, 0.0000000000000000, 0.0043424300000000 ] - [ -0.0011675200000000, 0.0000000000000000, 0.0015459000000000 ] - [ -0.0007707700000000, 0.0000000000000000, 0.0034889400000000 ] - [ -0.0028713200000000, 0.0000000000000000, 0.0008372600000000 ] - [ 0.0028324800000000, 0.0000000000000000, 0.0057555500000000 ] - [ -0.0026747000000000, 0.0000000000000000, 0.0008030300000000 ] - [ 0.0012132800000000, 0.0000000000000000, 0.0040723200000000 ] - [ 0.0033397500000000, -0.0070049800000000, 0.0046722800000000 ] - [ -0.0022392200000000, -0.0001272600000000, 0.0002335000000000 ] - [ 0.0033397500000000, 0.0070049800000000, 0.0046722800000000 ] - [ -0.0022392200000000, 0.0001272600000000, 0.0002335000000000 ] - [ -0.0060296700000000, 0.0000000000000000, 0.0068630600000000 ] - [ 0.0015733400000000, 0.0000000000000000, 0.0001709700000000 ] - [ -0.0036869200000000, 0.0000000000000000, 0.0044265000000000 ] - [ 0.0015648400000000, 0.0000000000000000, 0.0001824700000000 ] - [ -0.0019751700000000, 0.0002626400000000, 0.0030544100000000 ] - [ 0.0006302800000000, 0.0000059700000000, 0.0029664300000000 ] - [ -0.0019751700000000, -0.0002626400000000, 0.0030544100000000 ] - [ 0.0006302800000000, -0.0000059700000000, 0.0029664300000000 ] - [ 0.0007611400000000, 0.0000000000000000, -0.0019886300000000 ] - [ 0.0208839400000000, 0.0000000000000000, -0.0340646300000000 ] - [ -0.0001315300000000, 0.0000000000000000, -0.0020432800000000 ] - [ 0.0024417700000000, 0.0000000000000000, -0.0098377000000000 ] - [ 0.0008030500000000, 0.0000000000000000, -0.0037731700000000 ] - [ 0.0016241400000000, 0.0000000000000000, -0.0021821200000000 ] - [ 0.0008400100000000, 0.0000000000000000, -0.0035258100000000 ] - [ 0.0015837900000000, 0.0000000000000000, -0.0021439200000000 ] - [ -0.0030561400000000, 0.0000000000000000, -0.0183603700000000 ] - [ -0.0005415700000000, 0.0000000000000000, 0.0010805400000000 ] - [ -0.0018621100000000, 0.0000000000000000, 0.0019662500000000 ] - [ -0.0004487000000000, 0.0000000000000000, 0.0011425700000000 ] - [ -0.0562616700000000, 0.0000000000000000, 0.1155079200000000 ] - [ 0.0001585700000000, 0.0000000000000000, 0.0031045800000000 ] - [ -0.0040458800000000, 0.0000000000000000, 0.0107847100000000 ] - [ 0.0001857300000000, 0.0000000000000000, 0.0029298600000000 ] - [ -0.0001379300000000, 0.0000000000000000, -0.0026234900000000 ] - [ 0.0007581800000000, 0.0000000000000000, 0.0004804700000000 ] - [ 0.0001675400000000, 0.0000000000000000, -0.0016379400000000 ] - [ 0.0007335200000000, 0.0000000000000000, 0.0005051400000000 ] - [ -0.0012570200000000, 0.0003774600000000, -0.0024960900000000 ] - [ 0.0014385300000000, 0.0000694800000000, -0.0007125300000000 ] - [ -0.0012570200000000, -0.0003774600000000, -0.0024960900000000 ] - [ 0.0014385300000000, -0.0000694800000000, -0.0007125300000000 ] - [ 0.0075122000000000, 0.0000000000000000, -0.0201062800000000 ] - [ -0.0007417700000000, 0.0000000000000000, 0.0004897000000000 ] - [ 0.0026533100000000, 0.0000000000000000, -0.0083936600000000 ] - [ -0.0007367300000000, 0.0000000000000000, 0.0004626500000000 ] - [ -0.0037335600000000, 0.0021066100000000, 0.0021895400000000 ] - [ 0.0011773500000000, 0.0007994100000000, 0.0015630500000000 ] - [ -0.0037335600000000, -0.0021066100000000, 0.0021895400000000 ] - [ 0.0011773500000000, -0.0007994100000000, 0.0015630500000000 ] - [ -0.0002018500000000, -0.0000227000000000, 0.0001447800000000 ] - [ -0.0002110100000000, 0.0000225900000000, 0.0007881100000000 ] - [ -0.0002018500000000, 0.0000227000000000, 0.0001447800000000 ] - [ -0.0002110100000000, -0.0000225900000000, 0.0007881100000000 ] - [ 0.0023010400000000, -0.0005776100000000, -0.0011142400000000 ] - [ 0.0010555700000000, -0.0000052100000000, 0.0005419100000000 ] - [ 0.0023010400000000, 0.0005776100000000, -0.0011142400000000 ] - [ 0.0010555700000000, 0.0000052100000000, 0.0005419100000000 ] - [ 0.0043066400000000, -0.0009853600000000, 0.0051393200000000 ] - [ -0.0015006300000000, 0.0002519000000000, 0.0008263100000000 ] - [ 0.0043066400000000, 0.0009853600000000, 0.0051393200000000 ] - [ -0.0015006300000000, -0.0002519000000000, 0.0008263100000000 ] - [ 0.0007158400000000, 0.0000000000000000, 0.0002931200000000 ] - [ 0.0016783900000000, 0.0000000000000000, -0.0014454400000000 ] - [ 0.0006903300000000, 0.0000000000000000, 0.0004332500000000 ] - [ 0.0017167400000000, 0.0000000000000000, -0.0006824400000000 ] - [ 0.0006087700000000, 0.0000000000000000, -0.0028658400000000 ] - [ -0.0016691300000000, 0.0000000000000000, -0.0015424000000000 ] - [ 0.0000481400000000, 0.0000000000000000, -0.0022229300000000 ] - [ -0.0016523100000000, 0.0000000000000000, -0.0015231600000000 ] - [ 0.0026395800000000, 0.0000000000000000, -0.0014690200000000 ] - [ -0.0018194000000000, 0.0000000000000000, -0.0014657700000000 ] - [ 0.0018056900000000, 0.0000000000000000, -0.0016043300000000 ] - [ -0.0017762500000000, 0.0000000000000000, -0.0016011300000000 ] - [ -0.0014196600000000, 0.0000000000000000, -0.0016356200000000 ] - [ 0.0171369400000000, 0.0000000000000000, -0.0112733500000000 ] - [ 0.0000866700000000, 0.0000000000000000, 0.0000009100000000 ] - [ 0.0024292200000000, 0.0000000000000000, -0.0002458600000000 ] - [ 0.0013672400000000, -0.0000152100000000, -0.0013536200000000 ] - [ 0.0008203600000000, 0.0000132200000000, -0.0021569400000000 ] - [ 0.0013672400000000, 0.0000152100000000, -0.0013536200000000 ] - [ 0.0008203600000000, -0.0000132200000000, -0.0021569400000000 ] - [ -0.0002964200000000, 0.0000000000000000, 0.0023532600000000 ] - [ 0.0005721800000000, 0.0000000000000000, 0.0101456200000000 ] - [ 0.0006676500000000, 0.0000000000000000, 0.0018057700000000 ] - [ -0.0001188100000000, 0.0000000000000000, 0.0037446500000000 ] - [ -0.0001283800000000, -0.0000514400000000, -0.0014676500000000 ] - [ -0.0019295900000000, -0.0000574300000000, -0.0035332600000000 ] - [ -0.0001283800000000, 0.0000514400000000, -0.0014676500000000 ] - [ -0.0019295900000000, 0.0000574300000000, -0.0035332600000000 ] - [ 0.0004105000000000, 0.0000422000000000, -0.0027468200000000 ] - [ 0.0009979200000000, 0.0009265100000000, -0.0047488500000000 ] - [ 0.0004105000000000, -0.0000422000000000, -0.0027468200000000 ] - [ 0.0009979200000000, -0.0009265100000000, -0.0047488500000000 ] - [ 0.0012654000000000, 0.0002386600000000, -0.0002884800000000 ] - [ 0.0036138500000000, 0.0112612100000000, -0.0045656500000000 ] - [ 0.0012654000000000, -0.0002386600000000, -0.0002884800000000 ] - [ 0.0036138500000000, -0.0112612100000000, -0.0045656500000000 ] - [ -0.0000407900000000, -0.0000110600000000, 0.0015651400000000 ] - [ -0.0074243600000000, -0.0020977800000000, -0.0013737400000000 ] - [ -0.0000407900000000, 0.0000110600000000, 0.0015651400000000 ] - [ -0.0074243600000000, 0.0020977800000000, -0.0013737400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0173881100000000, -0.0021752500000000, -0.0025142600000000 ] - [ -0.0019900500000000, 0.0000218200000000, 0.0000673400000000 ] - [ 0.0173881100000000, 0.0021752500000000, -0.0025142600000000 ] - [ -0.0019900500000000, -0.0000218200000000, 0.0000673400000000 ] - [ 0.0063460600000000, 0.0013942600000000, -0.0002298900000000 ] - [ -0.0015248100000000, -0.0000981700000000, -0.0005060000000000 ] - [ 0.0063460600000000, -0.0013942600000000, -0.0002298900000000 ] - [ -0.0015248100000000, 0.0000981700000000, -0.0005060000000000 ] - [ 0.0015999700000000, 0.0000000000000000, 0.0020231300000000 ] - [ -0.0030239500000000, 0.0000000000000000, -0.0010596500000000 ] - [ 0.0018062800000000, 0.0000000000000000, 0.0008124300000000 ] - [ -0.0030299100000000, 0.0000000000000000, -0.0010290300000000 ] - [ -0.0004345700000000, 0.0000000000000000, -0.0019397500000000 ] - [ -0.0024944800000000, 0.0000000000000000, -0.0001184000000000 ] - [ -0.0005197500000000, 0.0000000000000000, -0.0016738900000000 ] - [ -0.0024633900000000, 0.0000000000000000, -0.0001781200000000 ] - [ 0.0017942900000000, 0.0000010500000000, 0.0003927400000000 ] - [ 0.0011152100000000, 0.0000286000000000, -0.0001771000000000 ] - [ 0.0017942900000000, -0.0000010500000000, 0.0003927400000000 ] - [ 0.0011152100000000, -0.0000286000000000, -0.0001771000000000 ] - [ 0.0006000400000000, 0.0034401500000000, -0.0045041600000000 ] - [ -0.0005076000000000, -0.0009369400000000, 0.0030644500000000 ] - [ 0.0006000400000000, -0.0034401500000000, -0.0045041600000000 ] - [ -0.0005076000000000, 0.0009369400000000, 0.0030644500000000 ] - [ -0.0023158200000000, 0.0000000000000000, 0.0012711900000000 ] - [ -0.0015335900000000, 0.0000000000000000, -0.0027701100000000 ] - [ -0.0023155100000000, 0.0000000000000000, 0.0011645200000000 ] - [ -0.0012786200000000, 0.0000000000000000, -0.0022872900000000 ] - [ -0.0080845900000000, 0.0000000000000000, 0.0015999500000000 ] - [ 0.0194817000000000, 0.0000000000000000, 0.0002323900000000 ] - [ -0.0051196300000000, 0.0000000000000000, 0.0005314800000000 ] - [ 0.0030220500000000, 0.0000000000000000, 0.0050809600000000 ] - [ 0.0012576600000000, -0.0000038900000000, -0.0009750200000000 ] - [ -0.0024001100000000, 0.0000219300000000, -0.0005000800000000 ] - [ 0.0012576600000000, 0.0000038900000000, -0.0009750200000000 ] - [ -0.0024001100000000, -0.0000219300000000, -0.0005000800000000 ] - [ 0.0402402800000000, 0.0000000000000000, 0.0102560100000000 ] - [ -0.0061581900000000, 0.0000000000000000, -0.0004712900000000 ] - [ 0.0096722400000000, 0.0000000000000000, -0.0032224900000000 ] - [ -0.0044174800000000, 0.0000000000000000, 0.0010546900000000 ] - [ -0.0058846000000000, 0.0027140200000000, 0.0067511700000000 ] - [ -0.0084608800000000, -0.0004077500000000, -0.0052449400000000 ] - [ -0.0058846000000000, -0.0027140200000000, 0.0067511700000000 ] - [ -0.0084608800000000, 0.0004077500000000, -0.0052449400000000 ] - [ -0.0011600300000000, 0.0000000000000000, -0.0012507600000000 ] - [ 0.0022864900000000, 0.0000000000000000, 0.0005185700000000 ] - [ -0.0008953400000000, 0.0000000000000000, -0.0009712500000000 ] - [ 0.0021525900000000, 0.0000000000000000, 0.0005954400000000 ] - [ -0.0048541100000000, 0.0000000000000000, 0.0035724600000000 ] - [ 0.0028663300000000, 0.0000000000000000, -0.0013989500000000 ] - [ -0.0007176400000000, 0.0000000000000000, 0.0020977000000000 ] - [ 0.0028781700000000, 0.0000000000000000, -0.0013886000000000 ] - [ -0.0016891700000000, 0.0000000000000000, 0.0010391700000000 ] - [ -0.0004847000000000, 0.0000000000000000, 0.0011889700000000 ] - [ -0.0016811800000000, 0.0000000000000000, 0.0010029000000000 ] - [ -0.0005289100000000, 0.0000000000000000, 0.0011363100000000 ] - [ -0.0016625300000000, 0.0000000000000000, 0.0028752300000000 ] - [ 0.0009478900000000, 0.0000000000000000, 0.0019746000000000 ] - [ -0.0015287100000000, 0.0000000000000000, 0.0025656600000000 ] - [ 0.0008452200000000, 0.0000000000000000, 0.0020000900000000 ] - [ -0.1315684300000000, 0.0000000000000000, -0.0297590900000000 ] - [ 0.0040763500000000, 0.0000000000000000, 0.0010815300000000 ] - [ -0.0079311100000000, 0.0000000000000000, -0.0014329200000000 ] - [ 0.0034401800000000, 0.0000000000000000, 0.0011424600000000 ] - [ -0.0003356900000000, 0.0000749300000000, -0.0003973800000000 ] - [ 0.0015554400000000, -0.0000133400000000, 0.0007074400000000 ] - [ -0.0003356900000000, -0.0000749300000000, -0.0003973800000000 ] - [ 0.0015554400000000, 0.0000133400000000, 0.0007074400000000 ] - [ -0.0144127900000000, 0.0000000000000000, 0.0092363100000000 ] - [ 0.0023838300000000, 0.0000000000000000, -0.0009308600000000 ] - [ -0.0055991500000000, 0.0000000000000000, 0.0019001800000000 ] - [ 0.0016377600000000, 0.0000000000000000, -0.0009318900000000 ] - [ -0.0014323100000000, -0.0000088500000000, 0.0017408400000000 ] - [ -0.0000230600000000, -0.0000096800000000, 0.0009016800000000 ] - [ -0.0014323100000000, 0.0000088500000000, 0.0017408400000000 ] - [ -0.0000230600000000, 0.0000096800000000, 0.0009016800000000 ] - [ -0.0019986000000000, -0.0010240700000000, -0.0009854700000000 ] - [ 0.0031177600000000, 0.0000648600000000, 0.0039152900000000 ] - [ -0.0019986000000000, 0.0010240700000000, -0.0009854700000000 ] - [ 0.0031177600000000, -0.0000648600000000, 0.0039152900000000 ] - [ 0.0111485600000000, -0.0191443300000000, 0.0027998600000000 ] - [ 0.0031436100000000, 0.0002982600000000, 0.0004513100000000 ] - [ 0.0111485600000000, 0.0191443300000000, 0.0027998600000000 ] - [ 0.0031436100000000, -0.0002982600000000, 0.0004513100000000 ] - [ -0.0030741300000000, -0.0003232700000000, -0.0000897000000000 ] - [ 0.0004095100000000, 0.0000681500000000, -0.0017549600000000 ] - [ -0.0030741300000000, 0.0003232700000000, -0.0000897000000000 ] - [ 0.0004095100000000, -0.0000681500000000, -0.0017549600000000 ] - [ 0.0007533800000000, 0.0000000000000000, 0.0011782600000000 ] - [ 0.0017036500000000, 0.0000000000000000, 0.0018278800000000 ] - [ 0.0008579000000000, 0.0000000000000000, 0.0010461000000000 ] - [ 0.0018432600000000, 0.0000000000000000, 0.0018810600000000 ] - [ 0.0046354900000000, 0.0000000000000000, -0.0044518800000000 ] - [ 0.0018429100000000, 0.0000000000000000, -0.0004757800000000 ] - [ 0.0004995900000000, 0.0000000000000000, -0.0024190200000000 ] - [ 0.0023727800000000, 0.0000000000000000, -0.0005576000000000 ] - [ 0.0192312900000000, 0.0000000000000000, 0.0142864000000000 ] - [ 0.0067568900000000, 0.0000000000000000, -0.0041671600000000 ] - [ 0.0008251500000000, 0.0000000000000000, -0.0003106900000000 ] - [ 0.0013929200000000, 0.0000000000000000, -0.0026498300000000 ] - [ 0.0006043100000000, 0.0000000000000000, -0.0005603300000000 ] - [ 0.0006008600000000, 0.0000000000000000, -0.0008525500000000 ] - [ 0.0006266200000000, 0.0000000000000000, -0.0006914600000000 ] - [ 0.0006224000000000, 0.0000000000000000, -0.0008604500000000 ] - [ 0.0027521400000000, -0.0000886300000000, -0.0021193000000000 ] - [ 0.0005195700000000, 0.0002854200000000, 0.0025924700000000 ] - [ 0.0027521400000000, 0.0000886300000000, -0.0021193000000000 ] - [ 0.0005195700000000, -0.0002854200000000, 0.0025924700000000 ] - [ 0.0002742100000000, 0.0000000000000000, 0.0029251300000000 ] - [ -0.0010164900000000, 0.0000000000000000, -0.0013437400000000 ] - [ 0.0001225400000000, 0.0000000000000000, 0.0020408000000000 ] - [ -0.0008977200000000, 0.0000000000000000, -0.0012415100000000 ] - [ 0.0022674700000000, -0.0005677200000000, -0.0014065100000000 ] - [ 0.0109299100000000, 0.0156225100000000, 0.0001566200000000 ] - [ 0.0022674700000000, 0.0005677200000000, -0.0014065100000000 ] - [ 0.0109299100000000, -0.0156225100000000, 0.0001566200000000 ] - [ 0.0008020800000000, 0.0000050700000000, -0.0026096800000000 ] - [ -0.0005613400000000, -0.0000149900000000, -0.0008137200000000 ] - [ 0.0008020800000000, -0.0000050700000000, -0.0026096800000000 ] - [ -0.0005613400000000, 0.0000149900000000, -0.0008137200000000 ] - [ 0.0016044900000000, -0.0000558400000000, -0.0004527300000000 ] - [ 0.0007737700000000, -0.0000149200000000, -0.0008914900000000 ] - [ 0.0016044900000000, 0.0000558400000000, -0.0004527300000000 ] - [ 0.0007737700000000, 0.0000149200000000, -0.0008914900000000 ] - [ 0.0015767000000000, -0.0007524500000000, 0.0018474800000000 ] - [ -0.0034521900000000, 0.0030744300000000, -0.0040881100000000 ] - [ 0.0015767000000000, 0.0007524500000000, 0.0018474800000000 ] - [ -0.0034521900000000, -0.0030744300000000, -0.0040881100000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0143755400000000, 0.0023073100000000, 0.0015318900000000 ] - [ 0.0050144400000000, -0.0000227900000000, -0.0011062200000000 ] - [ -0.0143755400000000, -0.0023073100000000, 0.0015318900000000 ] - [ 0.0050144400000000, 0.0000227900000000, -0.0011062200000000 ] - [ -0.0037578200000000, -0.0013797200000000, 0.0000665300000000 ] - [ 0.0041088100000000, 0.0000967000000000, 0.0003477100000000 ] - [ -0.0037578200000000, 0.0013797200000000, 0.0000665300000000 ] - [ 0.0041088100000000, -0.0000967000000000, 0.0003477100000000 ] - [ -0.0042444200000000, 0.0000000000000000, -0.0021626600000000 ] - [ 0.0004605000000000, 0.0000000000000000, 0.0008855300000000 ] - [ -0.0044322400000000, 0.0000000000000000, -0.0009581500000000 ] - [ 0.0004655600000000, 0.0000000000000000, 0.0008549500000000 ] - [ -0.0025923800000000, 0.0000000000000000, 0.0009309700000000 ] - [ -0.0005202100000000, 0.0000000000000000, -0.0008940800000000 ] - [ -0.0025048100000000, 0.0000000000000000, 0.0006657600000000 ] - [ -0.0005510900000000, 0.0000000000000000, -0.0008345100000000 ] - [ 0.0012136600000000, -0.0000010100000000, 0.0006440600000000 ] - [ 0.0019128100000000, -0.0000273200000000, 0.0012151200000000 ] - [ 0.0012136600000000, 0.0000010100000000, 0.0006440600000000 ] - [ 0.0019128100000000, 0.0000273200000000, 0.0012151200000000 ] - [ 0.0019725300000000, -0.0034692600000000, 0.0047062200000000 ] - [ 0.0030762500000000, 0.0009288200000000, -0.0028811100000000 ] - [ 0.0019725300000000, 0.0034692600000000, 0.0047062200000000 ] - [ 0.0030762500000000, -0.0009288200000000, -0.0028811100000000 ] - [ -0.0002694500000000, 0.0000000000000000, -0.0011130900000000 ] - [ -0.0009938700000000, 0.0000000000000000, 0.0029713000000000 ] - [ -0.0002703700000000, 0.0000000000000000, -0.0010057200000000 ] - [ -0.0012572600000000, 0.0000000000000000, 0.0024849300000000 ] - [ 0.0051014700000000, 0.0000000000000000, -0.0005935000000000 ] - [ -0.0213230200000000, 0.0000000000000000, -0.0003462000000000 ] - [ 0.0021107100000000, 0.0000000000000000, 0.0004848800000000 ] - [ -0.0060117000000000, 0.0000000000000000, -0.0040864500000000 ] - [ -0.0026228700000000, 0.0000045200000000, 0.0006243700000000 ] - [ 0.0010425700000000, -0.0000220200000000, 0.0001295400000000 ] - [ -0.0026228700000000, -0.0000045200000000, 0.0006243700000000 ] - [ 0.0010425700000000, 0.0000220200000000, 0.0001295400000000 ] - [ -0.0416231300000000, 0.0000000000000000, -0.0128844200000000 ] - [ 0.0075131200000000, 0.0000000000000000, 0.0000766700000000 ] - [ -0.0083881200000000, 0.0000000000000000, 0.0028242400000000 ] - [ 0.0057823100000000, 0.0000000000000000, -0.0014416100000000 ] - [ 0.0045103800000000, -0.0027403900000000, -0.0064346900000000 ] - [ 0.0071129300000000, 0.0004017600000000, 0.0055786900000000 ] - [ 0.0045103800000000, 0.0027403900000000, -0.0064346900000000 ] - [ 0.0071129300000000, -0.0004017600000000, 0.0055786900000000 ] - [ 0.0025221900000000, 0.0000000000000000, 0.0016489700000000 ] - [ -0.0009190000000000, 0.0000000000000000, -0.0001214500000000 ] - [ 0.0022556400000000, 0.0000000000000000, 0.0013674600000000 ] - [ -0.0007863800000000, 0.0000000000000000, -0.0001989300000000 ] - [ 0.0072271100000000, 0.0000000000000000, -0.0061532600000000 ] - [ -0.0004582900000000, 0.0000000000000000, -0.0010070300000000 ] - [ 0.0031498500000000, 0.0000000000000000, -0.0046007400000000 ] - [ -0.0004710800000000, 0.0000000000000000, -0.0010174000000000 ] - [ -0.0005928300000000, 0.0000000000000000, 0.0006929000000000 ] - [ -0.0017981500000000, 0.0000000000000000, 0.0005493400000000 ] - [ -0.0006000200000000, 0.0000000000000000, 0.0007297000000000 ] - [ -0.0017539200000000, 0.0000000000000000, 0.0006027000000000 ] - [ 0.0013072000000000, 0.0000000000000000, 0.0012651900000000 ] - [ -0.0013017000000000, 0.0000000000000000, 0.0021607600000000 ] - [ 0.0011779600000000, 0.0000000000000000, 0.0015710600000000 ] - [ -0.0011979300000000, 0.0000000000000000, 0.0021360900000000 ] - [ 0.1347339800000000, 0.0000000000000000, 0.0353399600000000 ] - [ -0.0027617300000000, 0.0000000000000000, 0.0009935700000000 ] - [ 0.0092827400000000, 0.0000000000000000, 0.0035649200000000 ] - [ -0.0021236800000000, 0.0000000000000000, 0.0009290800000000 ] - [ 0.0017109900000000, -0.0000760300000000, 0.0003206200000000 ] - [ -0.0001917100000000, 0.0000130800000000, -0.0007703000000000 ] - [ 0.0017109900000000, 0.0000760300000000, 0.0003206200000000 ] - [ -0.0001917100000000, -0.0000130800000000, -0.0007703000000000 ] - [ 0.0131711200000000, 0.0000000000000000, -0.0091670300000000 ] - [ -0.0037547600000000, 0.0000000000000000, 0.0008699300000000 ] - [ 0.0042375800000000, 0.0000000000000000, -0.0019599500000000 ] - [ -0.0030134200000000, 0.0000000000000000, 0.0008730500000000 ] - [ 0.0001179900000000, 0.0000090500000000, 0.0003136700000000 ] - [ -0.0013008300000000, 0.0000084800000000, 0.0011578500000000 ] - [ 0.0001179900000000, -0.0000090500000000, 0.0003136700000000 ] - [ -0.0013008300000000, -0.0000084800000000, 0.0011578500000000 ] - [ 0.0024020600000000, 0.0010226700000000, 0.0051420800000000 ] - [ -0.0027739200000000, -0.0000637500000000, 0.0002331000000000 ] - [ 0.0024020600000000, -0.0010226700000000, 0.0051420800000000 ] - [ -0.0027739200000000, 0.0000637500000000, 0.0002331000000000 ] - [ -0.0089274600000000, 0.0193888400000000, -0.0010626500000000 ] - [ -0.0008685800000000, -0.0002961500000000, 0.0012985900000000 ] - [ -0.0089274600000000, -0.0193888400000000, -0.0010626500000000 ] - [ -0.0008685800000000, 0.0002961500000000, 0.0012985900000000 ] - [ 0.0006742500000000, 0.0003220000000000, -0.0023346100000000 ] - [ -0.0028215000000000, -0.0000680500000000, -0.0006659200000000 ] - [ 0.0006742500000000, -0.0003220000000000, -0.0023346100000000 ] - [ -0.0028215000000000, 0.0000680500000000, -0.0006659200000000 ] - [ 0.0016751800000000, 0.0000000000000000, 0.0012259300000000 ] - [ 0.0006841100000000, 0.0000000000000000, 0.0005759500000000 ] - [ 0.0015685500000000, 0.0000000000000000, 0.0013599900000000 ] - [ 0.0005488000000000, 0.0000000000000000, 0.0005240800000000 ] - [ -0.0069751300000000, 0.0000000000000000, 0.0027509700000000 ] - [ -0.0041236800000000, 0.0000000000000000, -0.0012518000000000 ] - [ -0.0027832200000000, 0.0000000000000000, 0.0006927900000000 ] - [ -0.0046497800000000, 0.0000000000000000, -0.0011729700000000 ] - [ -0.0198560500000000, 0.0000000000000000, -0.0185973000000000 ] - [ -0.0070672800000000, 0.0000000000000000, 0.0000211300000000 ] - [ -0.0011766000000000, 0.0000000000000000, -0.0038329600000000 ] - [ -0.0017446100000000, 0.0000000000000000, -0.0014908800000000 ] - [ 0.0007210100000000, 0.0000000000000000, -0.0015156800000000 ] - [ 0.0007178400000000, 0.0000000000000000, -0.0012220600000000 ] - [ 0.0006985900000000, 0.0000000000000000, -0.0013847300000000 ] - [ 0.0006946000000000, 0.0000000000000000, -0.0012141000000000 ] - [ -0.0013825200000000, 0.0000894300000000, 0.0021936300000000 ] - [ 0.0008052300000000, -0.0002855100000000, -0.0025186200000000 ] - [ -0.0013825200000000, -0.0000894300000000, 0.0021936300000000 ] - [ 0.0008052300000000, 0.0002855100000000, -0.0025186200000000 ] - [ -0.0016475100000000, 0.0000000000000000, -0.0028876000000000 ] - [ -0.0003580300000000, 0.0000000000000000, 0.0013912800000000 ] - [ -0.0014951700000000, 0.0000000000000000, -0.0019954100000000 ] - [ -0.0004762300000000, 0.0000000000000000, 0.0012908300000000 ] - [ -0.0035924900000000, 0.0005737900000000, -0.0006481600000000 ] - [ -0.0121967800000000, -0.0154327700000000, -0.0021980300000000 ] - [ -0.0035924900000000, -0.0005737900000000, -0.0006481600000000 ] - [ -0.0121967800000000, 0.0154327700000000, -0.0021980300000000 ] - [ -0.0004470600000000, -0.0000054300000000, -0.0015330700000000 ] - [ 0.0009114000000000, 0.0000146600000000, -0.0033453100000000 ] - [ -0.0004470600000000, 0.0000054300000000, -0.0015330700000000 ] - [ 0.0009114000000000, -0.0000146600000000, -0.0033453100000000 ] - [ 0.0006742900000000, 0.0000559900000000, -0.0012958800000000 ] - [ 0.0015025000000000, 0.0000155000000000, -0.0008590100000000 ] - [ 0.0006742900000000, -0.0000559900000000, -0.0012958800000000 ] - [ 0.0015025000000000, -0.0000155000000000, -0.0008590100000000 ] - [ -0.0040014700000000, 0.0007604600000000, 0.0005641000000000 ] - [ 0.0010277300000000, -0.0030392900000000, 0.0064882100000000 ] - [ -0.0040014700000000, -0.0007604600000000, 0.0005641000000000 ] - [ 0.0010277300000000, 0.0030392900000000, 0.0064882100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0058621300000000, 0.0132919200000000, 0.0030727200000000 ] - [ 0.0014957900000000, -0.0000062100000000, -0.0004216100000000 ] - [ -0.0025832700000000, 0.0121110800000000, -0.0030810800000000 ] - [ 0.0015069900000000, -0.0000083700000000, -0.0005935800000000 ] - [ 0.0015868400000000, 0.0001400100000000, 0.0006130800000000 ] - [ 0.0012969000000000, 0.0000012200000000, -0.0000607200000000 ] - [ 0.0010047800000000, 0.0000936700000000, -0.0008048300000000 ] - [ 0.0012773500000000, -0.0000012000000000, -0.0001101400000000 ] - [ -0.0012891000000000, 0.0018636000000000, -0.0000840600000000 ] - [ -0.0012959500000000, 0.0007041900000000, -0.0000866800000000 ] - [ -0.0012612000000000, -0.0015199700000000, -0.0001027700000000 ] - [ -0.0012971200000000, -0.0007121700000000, -0.0000861000000000 ] - [ -0.0015062800000000, 0.0000122100000000, -0.0005255400000000 ] - [ -0.0015064700000000, 0.0000426200000000, -0.0005180000000000 ] - [ -0.0015058400000000, -0.0000115900000000, -0.0005227600000000 ] - [ -0.0015066700000000, -0.0000431600000000, -0.0005176500000000 ] - [ 0.0014955500000000, 0.0000031800000000, 0.0004491300000000 ] - [ 0.0014996400000000, 0.0000012100000000, 0.0004285700000000 ] - [ 0.0015205700000000, 0.0000010600000000, 0.0005634000000000 ] - [ 0.0015075300000000, -0.0000014000000000, 0.0005812800000000 ] - [ 0.0014515400000000, 0.0000281500000000, 0.0005432700000000 ] - [ 0.0009513200000000, -0.0000113000000000, 0.0004622700000000 ] - [ 0.0011198500000000, -0.0000115400000000, -0.0003923400000000 ] - [ 0.0016393800000000, -0.0000212600000000, -0.0002998800000000 ] - [ -0.0012900100000000, 0.0004698600000000, 0.0000841600000000 ] - [ -0.0012883500000000, 0.0016251100000000, 0.0000747000000000 ] - [ -0.0012885700000000, -0.0004706300000000, 0.0000842500000000 ] - [ -0.0013128700000000, -0.0014894500000000, 0.0000574300000000 ] - [ -0.0015225900000000, 0.0005190300000000, 0.0005251000000000 ] - [ -0.0014690400000000, 0.0160614400000000, 0.0005436300000000 ] - [ -0.0015079100000000, -0.0005176800000000, 0.0005190200000000 ] - [ -0.0015184200000000, -0.0074891000000000, 0.0005500500000000 ] - [ -0.0006527700000000, -0.0000023700000000, -0.0001562800000000 ] - [ -0.0006864400000000, 0.0000012400000000, -0.0002298100000000 ] - [ -0.0006939300000000, -0.0000045200000000, -0.0002377300000000 ] - [ -0.0006716600000000, 0.0000008500000000, -0.0001481200000000 ] - [ 0.0006522000000000, 0.0182637800000000, -0.0001824200000000 ] - [ 0.0006780200000000, 0.0006190300000000, -0.0001679500000000 ] - [ 0.0007052900000000, -0.0143251700000000, -0.0001565500000000 ] - [ 0.0006701700000000, -0.0006027800000000, -0.0001740900000000 ] - [ 0.0033872600000000, 0.0002284000000000, -0.0017841700000000 ] - [ -0.0066704700000000, 0.0000315000000000, -0.0019392000000000 ] - [ -0.0047268200000000, 0.0001977900000000, 0.0021841500000000 ] - [ 0.0052764900000000, 0.0000227300000000, 0.0023240800000000 ] - [ 0.0006722500000000, 0.0000128100000000, 0.0001750000000000 ] - [ 0.0006814500000000, 0.0000360500000000, 0.0001723000000000 ] - [ 0.0006738100000000, -0.0000064800000000, 0.0001765200000000 ] - [ 0.0006799700000000, -0.0000367600000000, 0.0001735600000000 ] - [ 0.0011958600000000, -0.0074575300000000, -0.0012618700000000 ] - [ 0.0012089800000000, -0.0002863800000000, -0.0012116500000000 ] - [ 0.0011924200000000, 0.0158383100000000, -0.0011456700000000 ] - [ 0.0012090000000000, 0.0002906000000000, -0.0012115100000000 ] - [ -0.0011405300000000, -0.0000008100000000, 0.0008743500000000 ] - [ -0.0011390000000000, -0.0000185800000000, 0.0008720300000000 ] - [ -0.0011405400000000, -0.0000017000000000, 0.0008742800000000 ] - [ -0.0011392400000000, 0.0000174300000000, 0.0008716500000000 ] - [ -0.0001902900000000, -0.0000275300000000, 0.0020891400000000 ] - [ -0.0001827500000000, -0.0000195400000000, 0.0020788200000000 ] - [ -0.0001872500000000, -0.0001193200000000, 0.0020847000000000 ] - [ -0.0001831200000000, 0.0000188200000000, 0.0020787600000000 ] - [ 0.0003373800000000, -0.0948593400000000, -0.0000539000000000 ] - [ 0.0006678600000000, -0.0002422700000000, 0.0010291000000000 ] - [ 0.0006474600000000, 0.0102416400000000, 0.0009924300000000 ] - [ 0.0006678700000000, 0.0002463600000000, 0.0010317600000000 ] - [ 0.0008234600000000, 0.0000483400000000, -0.0000201500000000 ] - [ 0.0006936900000000, 0.0000052300000000, 0.0000473300000000 ] - [ 0.0005314600000000, 0.0000548500000000, -0.0000275300000000 ] - [ 0.0006696700000000, 0.0000059300000000, -0.0001024800000000 ] - [ -0.0006798600000000, -0.0068148400000000, 0.0000655100000000 ] - [ -0.0006777400000000, -0.0000481300000000, -0.0000338800000000 ] - [ -0.0006804800000000, 0.0008036900000000, -0.0000429600000000 ] - [ -0.0006755100000000, 0.0000470100000000, -0.0000347300000000 ] - [ -0.0006769700000000, -0.0000027400000000, 0.0010378800000000 ] - [ -0.0006737400000000, -0.0000004700000000, 0.0010439900000000 ] - [ -0.0006592300000000, -0.0000026600000000, 0.0010451100000000 ] - [ -0.0006556400000000, -0.0000001800000000, 0.0010312700000000 ] - [ -0.0024369600000000, 0.0003705400000000, 0.0041822600000000 ] - [ 0.0015948300000000, 0.0000605200000000, 0.0028791100000000 ] - [ 0.0027599600000000, 0.0003880500000000, -0.0000325300000000 ] - [ -0.0012077400000000, 0.0000610300000000, 0.0012790300000000 ] - [ -0.0141429000000000, 0.0112719900000000, -0.0052496400000000 ] - [ 0.0015718800000000, 0.0000068500000000, 0.0005982500000000 ] - [ 0.0162567000000000, 0.0112816300000000, 0.0069214700000000 ] - [ 0.0007186400000000, 0.0000111500000000, 0.0011286700000000 ] - [ -0.0012311700000000, -0.0000576800000000, -0.0012146300000000 ] - [ -0.0011440400000000, 0.0000024500000000, -0.0012827700000000 ] - [ -0.0011798200000000, -0.0000499500000000, -0.0011904800000000 ] - [ -0.0012701400000000, 0.0000036300000000, -0.0011320100000000 ] - [ 0.0012038100000000, -0.0001691900000000, 0.0012124900000000 ] - [ 0.0012084800000000, -0.0002460800000000, 0.0012137900000000 ] - [ 0.0011993800000000, 0.0001905000000000, 0.0012164000000000 ] - [ 0.0012148800000000, 0.0002633200000000, 0.0012172700000000 ] - [ -0.0011212400000000, -0.0022632000000000, -0.0008875800000000 ] - [ -0.0011368100000000, -0.0025452000000000, -0.0008776500000000 ] - [ -0.0011415200000000, 0.0030361300000000, -0.0008704900000000 ] - [ -0.0011340900000000, 0.0032984600000000, -0.0008730600000000 ] - [ -0.0001030500000000, 0.0009524600000000, -0.0020118200000000 ] - [ -0.0002084700000000, -0.0002302400000000, -0.0020747600000000 ] - [ -0.0001907500000000, 0.0015042100000000, -0.0020871400000000 ] - [ -0.0001843600000000, 0.0004374500000000, -0.0020828100000000 ] - [ 0.0006647200000000, 0.0000040400000000, -0.0010291900000000 ] - [ 0.0006635700000000, 0.0000040100000000, -0.0010290600000000 ] - [ 0.0006649100000000, -0.0000068100000000, -0.0010296500000000 ] - [ 0.0006639900000000, -0.0000067800000000, -0.0010292800000000 ] - [ -0.0002023600000000, -0.0000199600000000, 0.0006354800000000 ] - [ 0.0030596400000000, -0.0000855100000000, 0.0021971500000000 ] - [ 0.0015571300000000, -0.0000184800000000, -0.0005784300000000 ] - [ -0.0016530300000000, -0.0000714500000000, -0.0021250000000000 ] - [ -0.0006747500000000, 0.0000215200000000, 0.0000418500000000 ] - [ -0.0006797700000000, -0.0000826600000000, 0.0000346200000000 ] - [ -0.0006758800000000, 0.0000592700000000, 0.0000371100000000 ] - [ -0.0006795900000000, 0.0000838900000000, 0.0000344000000000 ] - [ -0.0012360500000000, -0.0000156400000000, -0.0011977300000000 ] - [ 0.0149540700000000, 0.0078818400000000, -0.0024996300000000 ] - [ -0.0000947300000000, -0.0000092000000000, -0.0008815800000000 ] - [ -0.0161016900000000, 0.0078732900000000, 0.0003771600000000 ] - [ 0.0001741500000000, 0.0000004500000000, -0.0020239200000000 ] - [ 0.0000635300000000, 0.0000348700000000, -0.0020098300000000 ] - [ 0.0001927700000000, 0.0000010200000000, -0.0021273700000000 ] - [ 0.0003010200000000, 0.0000414100000000, -0.0021256600000000 ] - [ 0.0011462200000000, -0.0000010100000000, -0.0008561500000000 ] - [ 0.0011476100000000, -0.0000035200000000, -0.0008627900000000 ] - [ 0.0011369900000000, -0.0000002500000000, -0.0008769300000000 ] - [ 0.0011341800000000, -0.0000026700000000, -0.0008663400000000 ] - [ -0.0012803200000000, 0.0000381900000000, 0.0011518100000000 ] - [ -0.0009957100000000, -0.0000954300000000, 0.0002054100000000 ] - [ -0.0011198400000000, 0.0000468200000000, 0.0012657000000000 ] - [ -0.0014308300000000, -0.0000569300000000, 0.0022111100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022513800000000, 0.0011274400000000, 0.0167574400000000 ] - [ 0.0011508900000000, 0.0001039000000000, 0.0008653200000000 ] - [ 0.0022513800000000, -0.0011274400000000, 0.0167574400000000 ] - [ 0.0011508900000000, -0.0001039000000000, 0.0008653200000000 ] - [ 0.0020769700000000, 0.0053626300000000, -0.0049954300000000 ] - [ 0.0009136800000000, 0.0002011700000000, -0.0005250900000000 ] - [ 0.0020769700000000, -0.0053626300000000, -0.0049954300000000 ] - [ 0.0009136800000000, -0.0002011700000000, -0.0005250900000000 ] - [ 0.0072124800000000, 0.0000000000000000, -0.0061596100000000 ] - [ -0.0027548100000000, 0.0000000000000000, 0.0002302300000000 ] - [ 0.0032851500000000, 0.0000000000000000, -0.0030780400000000 ] - [ -0.0025790800000000, 0.0000000000000000, 0.0000557700000000 ] - [ -0.0019109400000000, 0.0000000000000000, -0.0042028400000000 ] - [ -0.0014614900000000, 0.0000000000000000, -0.0020049000000000 ] - [ -0.0017481000000000, 0.0000000000000000, -0.0035790000000000 ] - [ -0.0014904900000000, 0.0000000000000000, -0.0019253800000000 ] - [ 0.0023548500000000, -0.0000786600000000, -0.0017598700000000 ] - [ 0.0005891800000000, -0.0001406200000000, -0.0017530000000000 ] - [ 0.0023548500000000, 0.0000786600000000, -0.0017598700000000 ] - [ 0.0005891800000000, 0.0001406200000000, -0.0017530000000000 ] - [ -0.0005080200000000, 0.0027956100000000, -0.0017470700000000 ] - [ 0.0032552600000000, 0.0009126300000000, -0.0014119900000000 ] - [ -0.0005080200000000, -0.0027956100000000, -0.0017470700000000 ] - [ 0.0032552600000000, -0.0009126300000000, -0.0014119900000000 ] - [ -0.0001490100000000, 0.0000000000000000, 0.0004534000000000 ] - [ -0.0082531100000000, 0.0000000000000000, -0.0056814900000000 ] - [ -0.0002735000000000, 0.0000000000000000, 0.0003498900000000 ] - [ -0.0053892800000000, 0.0000000000000000, -0.0035026400000000 ] - [ -0.0038916800000000, 0.0000000000000000, 0.0030835100000000 ] - [ -0.0048157500000000, 0.0000000000000000, 0.0236842200000000 ] - [ -0.0022844000000000, 0.0000000000000000, 0.0020532700000000 ] - [ -0.0013590200000000, 0.0000000000000000, 0.0060325500000000 ] - [ -0.0003602300000000, -0.0000984200000000, -0.0048569300000000 ] - [ -0.0008896600000000, 0.0000187300000000, -0.0015579100000000 ] - [ -0.0003602300000000, 0.0000984200000000, -0.0048569300000000 ] - [ -0.0008896600000000, -0.0000187300000000, -0.0015579100000000 ] - [ 0.0138759200000000, 0.0000000000000000, 0.0301655800000000 ] - [ 0.0018607000000000, 0.0000000000000000, 0.0031183900000000 ] - [ 0.0037410600000000, 0.0000000000000000, 0.0037762500000000 ] - [ 0.0005105200000000, 0.0000000000000000, 0.0017857600000000 ] - [ 0.0016449100000000, -0.0000191300000000, 0.0065210000000000 ] - [ -0.0036297900000000, 0.0000946100000000, 0.0042190300000000 ] - [ 0.0016449100000000, 0.0000191300000000, 0.0065210000000000 ] - [ -0.0036297900000000, -0.0000946100000000, 0.0042190300000000 ] - [ 0.0000837600000000, 0.0000000000000000, -0.0020057900000000 ] - [ 0.0017671700000000, 0.0000000000000000, -0.0035768900000000 ] - [ 0.0002691400000000, 0.0000000000000000, -0.0017627800000000 ] - [ 0.0015105900000000, 0.0000000000000000, -0.0032229400000000 ] - [ 0.0033710800000000, 0.0000000000000000, 0.0269664700000000 ] - [ 0.0013743800000000, 0.0000000000000000, -0.0018488900000000 ] - [ 0.0001118300000000, 0.0000000000000000, 0.0079211500000000 ] - [ 0.0013682400000000, 0.0000000000000000, -0.0017827100000000 ] - [ -0.0008931700000000, 0.0000000000000000, 0.0027149800000000 ] - [ -0.0008577300000000, 0.0000000000000000, 0.0015227200000000 ] - [ -0.0009222300000000, 0.0000000000000000, 0.0025443600000000 ] - [ -0.0008965500000000, 0.0000000000000000, 0.0014734800000000 ] - [ -0.0017441100000000, 0.0000000000000000, 0.0057332700000000 ] - [ -0.0001105100000000, 0.0000000000000000, 0.0026321200000000 ] - [ -0.0010652700000000, 0.0000000000000000, 0.0047462000000000 ] - [ -0.0001622700000000, 0.0000000000000000, 0.0026075100000000 ] - [ -0.0317037800000000, 0.0000000000000000, -0.1221138200000000 ] - [ 0.0007126300000000, 0.0000000000000000, -0.0001725400000000 ] - [ -0.0018398100000000, 0.0000000000000000, -0.0069767000000000 ] - [ 0.0007738600000000, 0.0000000000000000, 0.0002139300000000 ] - [ 0.0002387800000000, 0.0003966300000000, 0.0027133400000000 ] - [ 0.0012771100000000, 0.0000545400000000, 0.0005434700000000 ] - [ 0.0002387800000000, -0.0003966300000000, 0.0027133400000000 ] - [ 0.0012771100000000, -0.0000545400000000, 0.0005434700000000 ] - [ 0.0033674500000000, 0.0000000000000000, 0.0290042800000000 ] - [ -0.0007896900000000, 0.0000000000000000, -0.0004442900000000 ] - [ -0.0006169200000000, 0.0000000000000000, -0.0016355400000000 ] - [ -0.0003000300000000, 0.0000000000000000, -0.0005649600000000 ] - [ -0.0013814300000000, 0.0000035500000000, 0.0032843600000000 ] - [ -0.0005368100000000, -0.0000062700000000, 0.0019834700000000 ] - [ -0.0013814300000000, -0.0000035500000000, 0.0032843600000000 ] - [ -0.0005368100000000, 0.0000062700000000, 0.0019834700000000 ] - [ -0.0052409300000000, 0.0016089000000000, 0.0009238900000000 ] - [ 0.0010527000000000, -0.0000401100000000, 0.0015446600000000 ] - [ -0.0052409300000000, -0.0016089000000000, 0.0009238900000000 ] - [ 0.0010527000000000, 0.0000401100000000, 0.0015446600000000 ] - [ 0.0048727600000000, -0.0077515300000000, -0.0058534900000000 ] - [ 0.0017460600000000, -0.0003121000000000, -0.0003407300000000 ] - [ 0.0048727600000000, 0.0077515300000000, -0.0058534900000000 ] - [ 0.0017460600000000, 0.0003121000000000, -0.0003407300000000 ] - [ -0.0002429600000000, -0.0008157300000000, 0.0010720500000000 ] - [ -0.0017143700000000, -0.0001026700000000, -0.0002918700000000 ] - [ -0.0002429600000000, 0.0008157300000000, 0.0010720500000000 ] - [ -0.0017143700000000, 0.0001026700000000, -0.0002918700000000 ] - [ -0.0011919100000000, 0.0000000000000000, 0.0030767800000000 ] - [ 0.0040189600000000, 0.0000000000000000, 0.0030300000000000 ] - [ -0.0006250100000000, 0.0000000000000000, 0.0025697800000000 ] - [ 0.0030467600000000, 0.0000000000000000, 0.0024542000000000 ] - [ -0.0002622600000000, 0.0000000000000000, -0.0051695000000000 ] - [ -0.0005253300000000, 0.0000000000000000, -0.0027402800000000 ] - [ -0.0004474400000000, 0.0000000000000000, -0.0032075700000000 ] - [ -0.0005152000000000, 0.0000000000000000, -0.0020987600000000 ] - [ 0.0114359600000000, 0.0000000000000000, 0.0081049300000000 ] - [ -0.0055033100000000, 0.0000000000000000, -0.0014713600000000 ] - [ -0.0000000600000000, 0.0000000000000000, -0.0028534400000000 ] - [ -0.0009609500000000, 0.0000000000000000, -0.0031039400000000 ] - [ 0.0004796400000000, 0.0000000000000000, 0.0005919800000000 ] - [ 0.0001913300000000, 0.0000000000000000, 0.0005906600000000 ] - [ 0.0004874100000000, 0.0000000000000000, 0.0004478600000000 ] - [ 0.0003218500000000, 0.0000000000000000, 0.0004470900000000 ] - [ 0.0002666300000000, -0.0000459100000000, -0.0010160400000000 ] - [ 0.0051948600000000, 0.0007021000000000, -0.0010272600000000 ] - [ 0.0002666300000000, 0.0000459100000000, -0.0010160400000000 ] - [ 0.0051948600000000, -0.0007021000000000, -0.0010272600000000 ] - [ 0.0003442600000000, 0.0000000000000000, 0.0022549700000000 ] - [ -0.0008472900000000, 0.0000000000000000, 0.0013900200000000 ] - [ 0.0001731800000000, 0.0000000000000000, 0.0015535500000000 ] - [ -0.0008240300000000, 0.0000000000000000, 0.0013074000000000 ] - [ -0.0010426400000000, -0.0001581900000000, -0.0025401000000000 ] - [ 0.0004571800000000, -0.0014802200000000, -0.0098840700000000 ] - [ -0.0010426400000000, 0.0001581900000000, -0.0025401000000000 ] - [ 0.0004571800000000, 0.0014802200000000, -0.0098840700000000 ] - [ -0.0002436600000000, 0.0000278700000000, -0.0016469200000000 ] - [ 0.0002981800000000, 0.0004156500000000, 0.0004232100000000 ] - [ -0.0002436600000000, -0.0000278700000000, -0.0016469200000000 ] - [ 0.0002981800000000, -0.0004156500000000, 0.0004232100000000 ] - [ 0.0013068800000000, -0.0000483100000000, -0.0001485300000000 ] - [ 0.0014327600000000, -0.0000674800000000, 0.0007092300000000 ] - [ 0.0013068800000000, 0.0000483100000000, -0.0001485300000000 ] - [ 0.0014327600000000, 0.0000674800000000, 0.0007092300000000 ] - [ 0.0000548000000000, -0.0005663600000000, 0.0008417200000000 ] - [ -0.0035101900000000, -0.0038133700000000, 0.0020531500000000 ] - [ 0.0000548000000000, 0.0005663600000000, 0.0008417200000000 ] - [ -0.0035101900000000, 0.0038133700000000, 0.0020531500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008740900000000, -0.0003981100000000, -0.0173728800000000 ] - [ 0.0018615600000000, -0.0001042100000000, -0.0018879000000000 ] - [ 0.0008740900000000, 0.0003981100000000, -0.0173728800000000 ] - [ 0.0018615600000000, 0.0001042100000000, -0.0018879000000000 ] - [ 0.0004940200000000, -0.0054132400000000, 0.0048351900000000 ] - [ 0.0016624900000000, -0.0002023200000000, 0.0003497500000000 ] - [ 0.0004940200000000, 0.0054132400000000, 0.0048351900000000 ] - [ 0.0016624900000000, 0.0002023200000000, 0.0003497500000000 ] - [ -0.0097351400000000, 0.0000000000000000, 0.0059765600000000 ] - [ 0.0001671900000000, 0.0000000000000000, -0.0003864700000000 ] - [ -0.0058590900000000, 0.0000000000000000, 0.0029194000000000 ] - [ -0.0000057800000000, 0.0000000000000000, -0.0002137300000000 ] - [ -0.0010920600000000, 0.0000000000000000, 0.0031818900000000 ] - [ -0.0015565600000000, 0.0000000000000000, 0.0009757200000000 ] - [ -0.0012582300000000, 0.0000000000000000, 0.0025515700000000 ] - [ -0.0015268300000000, 0.0000000000000000, 0.0008959500000000 ] - [ 0.0006659400000000, 0.0000771600000000, 0.0027868400000000 ] - [ 0.0024182500000000, 0.0001382200000000, 0.0027807400000000 ] - [ 0.0006659400000000, -0.0000771600000000, 0.0027868400000000 ] - [ 0.0024182500000000, -0.0001382200000000, 0.0027807400000000 ] - [ 0.0031027000000000, -0.0027971500000000, 0.0018929400000000 ] - [ -0.0006802700000000, -0.0009191900000000, 0.0015768100000000 ] - [ 0.0031027000000000, 0.0027971500000000, 0.0018929400000000 ] - [ -0.0006802700000000, 0.0009191900000000, 0.0015768100000000 ] - [ -0.0024252000000000, 0.0000000000000000, -0.0002747200000000 ] - [ 0.0056271300000000, 0.0000000000000000, 0.0058350000000000 ] - [ -0.0023032200000000, 0.0000000000000000, -0.0001721500000000 ] - [ 0.0027994300000000, 0.0000000000000000, 0.0036799900000000 ] - [ 0.0008683300000000, 0.0000000000000000, -0.0020572800000000 ] - [ 0.0027540500000000, 0.0000000000000000, -0.0233318600000000 ] - [ -0.0007373700000000, 0.0000000000000000, -0.0010301300000000 ] - [ -0.0016546200000000, 0.0000000000000000, -0.0050570100000000 ] - [ -0.0009983800000000, 0.0000948900000000, 0.0044822200000000 ] - [ -0.0004708900000000, -0.0000187900000000, 0.0011935100000000 ] - [ -0.0009983800000000, -0.0000948900000000, 0.0044822200000000 ] - [ -0.0004708900000000, 0.0000187900000000, 0.0011935100000000 ] - [ -0.0140666700000000, 0.0000000000000000, -0.0311491000000000 ] - [ -0.0005087500000000, 0.0000000000000000, -0.0035039100000000 ] - [ -0.0023606600000000, 0.0000000000000000, -0.0041791100000000 ] - [ 0.0008535700000000, 0.0000000000000000, -0.0021647300000000 ] - [ -0.0030191100000000, 0.0000198500000000, -0.0061101800000000 ] - [ 0.0023011900000000, -0.0001015800000000, -0.0038083400000000 ] - [ -0.0030191100000000, -0.0000198500000000, -0.0061101800000000 ] - [ 0.0023011900000000, 0.0001015800000000, -0.0038083400000000 ] - [ 0.0012787900000000, 0.0000000000000000, 0.0023680100000000 ] - [ -0.0004197500000000, 0.0000000000000000, 0.0039464300000000 ] - [ 0.0010934200000000, 0.0000000000000000, 0.0021247800000000 ] - [ -0.0001606100000000, 0.0000000000000000, 0.0035901400000000 ] - [ -0.0009130400000000, 0.0000000000000000, -0.0289191700000000 ] - [ 0.0010387800000000, 0.0000000000000000, -0.0005752300000000 ] - [ 0.0022982400000000, 0.0000000000000000, -0.0103101300000000 ] - [ 0.0010445300000000, 0.0000000000000000, -0.0006405000000000 ] - [ -0.0013856500000000, 0.0000000000000000, -0.0009736100000000 ] - [ -0.0014212300000000, 0.0000000000000000, 0.0002166500000000 ] - [ -0.0013567300000000, 0.0000000000000000, -0.0008031000000000 ] - [ -0.0013822900000000, 0.0000000000000000, 0.0002659900000000 ] - [ 0.0013891100000000, 0.0000000000000000, -0.0015974700000000 ] - [ -0.0002550500000000, 0.0000000000000000, 0.0015216700000000 ] - [ 0.0007013800000000, 0.0000000000000000, -0.0006017400000000 ] - [ -0.0002033700000000, 0.0000000000000000, 0.0015465700000000 ] - [ 0.0333760900000000, 0.0000000000000000, 0.1246320600000000 ] - [ 0.0006188000000000, 0.0000000000000000, 0.0022425000000000 ] - [ 0.0031529600000000, 0.0000000000000000, 0.0090190900000000 ] - [ 0.0005552100000000, 0.0000000000000000, 0.0018556600000000 ] - [ 0.0011148100000000, -0.0003894200000000, -0.0027731500000000 ] - [ 0.0000850000000000, -0.0000537900000000, -0.0006096200000000 ] - [ 0.0011148100000000, 0.0003894200000000, -0.0027731500000000 ] - [ 0.0000850000000000, 0.0000537900000000, -0.0006096200000000 ] - [ -0.0048381100000000, 0.0000000000000000, -0.0296166600000000 ] - [ -0.0005664800000000, 0.0000000000000000, 0.0003854700000000 ] - [ -0.0007560800000000, 0.0000000000000000, 0.0015999800000000 ] - [ -0.0010604900000000, 0.0000000000000000, 0.0005077700000000 ] - [ 0.0000507200000000, -0.0000036600000000, -0.0012141900000000 ] - [ -0.0007877400000000, 0.0000064800000000, 0.0000862100000000 ] - [ 0.0000507200000000, 0.0000036600000000, -0.0012141900000000 ] - [ -0.0007877400000000, -0.0000064800000000, 0.0000862100000000 ] - [ 0.0055881100000000, -0.0015972500000000, 0.0032086500000000 ] - [ -0.0006944100000000, 0.0000404600000000, 0.0025937700000000 ] - [ 0.0055881100000000, 0.0015972500000000, 0.0032086500000000 ] - [ -0.0006944100000000, -0.0000404600000000, 0.0025937700000000 ] - [ -0.0024939400000000, 0.0076854600000000, 0.0076607100000000 ] - [ 0.0005302000000000, 0.0003146000000000, 0.0020844300000000 ] - [ -0.0024939400000000, -0.0076854600000000, 0.0076607100000000 ] - [ 0.0005302000000000, -0.0003146000000000, 0.0020844300000000 ] - [ -0.0021830300000000, 0.0008243000000000, -0.0034933400000000 ] - [ -0.0006944400000000, 0.0001035100000000, -0.0021253300000000 ] - [ -0.0021830300000000, -0.0008243000000000, -0.0034933400000000 ] - [ -0.0006944400000000, -0.0001035100000000, -0.0021253300000000 ] - [ 0.0035920400000000, 0.0000000000000000, -0.0006533300000000 ] - [ -0.0015881100000000, 0.0000000000000000, -0.0006065100000000 ] - [ 0.0030318500000000, 0.0000000000000000, -0.0001534300000000 ] - [ -0.0006281400000000, 0.0000000000000000, -0.0000389200000000 ] - [ -0.0020043100000000, 0.0000000000000000, 0.0034278100000000 ] - [ -0.0017641800000000, 0.0000000000000000, 0.0010027200000000 ] - [ -0.0018215700000000, 0.0000000000000000, 0.0014526300000000 ] - [ -0.0017837900000000, 0.0000000000000000, 0.0003515300000000 ] - [ -0.0117624300000000, 0.0000000000000000, -0.0122791400000000 ] - [ 0.0051767700000000, 0.0000000000000000, -0.0026877200000000 ] - [ -0.0003544800000000, 0.0000000000000000, -0.0012764000000000 ] - [ 0.0005960000000000, 0.0000000000000000, -0.0010356900000000 ] - [ 0.0008434200000000, 0.0000000000000000, -0.0026595600000000 ] - [ 0.0011413400000000, 0.0000000000000000, -0.0026608900000000 ] - [ 0.0008357800000000, 0.0000000000000000, -0.0025161200000000 ] - [ 0.0010096100000000, 0.0000000000000000, -0.0025167500000000 ] - [ 0.0010975900000000, 0.0000462300000000, 0.0010680300000000 ] - [ -0.0038190100000000, -0.0006966000000000, 0.0010693500000000 ] - [ 0.0010975900000000, -0.0000462300000000, 0.0010680300000000 ] - [ -0.0038190100000000, 0.0006966000000000, 0.0010693500000000 ] - [ -0.0017082400000000, 0.0000000000000000, -0.0021868600000000 ] - [ -0.0005084200000000, 0.0000000000000000, -0.0013253300000000 ] - [ -0.0015361300000000, 0.0000000000000000, -0.0014850100000000 ] - [ -0.0005321700000000, 0.0000000000000000, -0.0012422000000000 ] - [ -0.0002791600000000, 0.0001578700000000, 0.0004691900000000 ] - [ -0.0018924500000000, 0.0013962100000000, 0.0078142500000000 ] - [ -0.0002791600000000, -0.0001578700000000, 0.0004691900000000 ] - [ -0.0018924500000000, -0.0013962100000000, 0.0078142500000000 ] - [ 0.0006082800000000, -0.0000274900000000, -0.0025070200000000 ] - [ 0.0000733600000000, -0.0004089900000000, -0.0045718100000000 ] - [ 0.0006082800000000, 0.0000274900000000, -0.0025070200000000 ] - [ 0.0000733600000000, 0.0004089900000000, -0.0045718100000000 ] - [ 0.0009713900000000, 0.0000484100000000, -0.0015901900000000 ] - [ 0.0008489500000000, 0.0000683600000000, -0.0024487100000000 ] - [ 0.0009713900000000, -0.0000484100000000, -0.0015901900000000 ] - [ 0.0008489500000000, -0.0000683600000000, -0.0024487100000000 ] - [ -0.0024642200000000, 0.0005651500000000, 0.0015833400000000 ] - [ 0.0011069700000000, 0.0038351200000000, 0.0003808000000000 ] - [ -0.0024642200000000, -0.0005651500000000, 0.0015833400000000 ] - [ 0.0011069700000000, -0.0038351200000000, 0.0003808000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0044216400000000, 0.0000000000000000, 0.0009933700000000 ] - [ -0.0002759400000000, 0.0000000000000000, -0.0013240900000000 ] - [ 0.0037879300000000, 0.0000000000000000, 0.0002581500000000 ] - [ -0.0001368400000000, 0.0000000000000000, -0.0012924900000000 ] - [ 0.0027409700000000, 0.0000000000000000, -0.0015110600000000 ] - [ 0.0000770500000000, 0.0000000000000000, -0.0001012800000000 ] - [ 0.0025160000000000, 0.0000000000000000, -0.0013143500000000 ] - [ 0.0001380100000000, 0.0000000000000000, -0.0001271200000000 ] - [ 0.0140303400000000, -0.0040673800000000, -0.0037325600000000 ] - [ -0.0044900500000000, 0.0000472600000000, 0.0010919100000000 ] - [ 0.0140303400000000, 0.0040673800000000, -0.0037325600000000 ] - [ -0.0044900500000000, -0.0000472600000000, 0.0010919100000000 ] - [ 0.0026442300000000, -0.0002080000000000, -0.0000490800000000 ] - [ -0.0040079100000000, 0.0001623000000000, -0.0009876800000000 ] - [ 0.0026442300000000, 0.0002080000000000, -0.0000490800000000 ] - [ -0.0040079100000000, -0.0001623000000000, -0.0009876800000000 ] - [ -0.0017743600000000, 0.0000000000000000, 0.0152912300000000 ] - [ -0.0054689400000000, 0.0000000000000000, -0.0009963100000000 ] - [ 0.0042944000000000, 0.0000000000000000, 0.0056596500000000 ] - [ -0.0011428100000000, 0.0000000000000000, 0.0006079200000000 ] - [ 0.0018849400000000, 0.0000000000000000, 0.0001114800000000 ] - [ 0.0005425600000000, 0.0000000000000000, -0.0013294000000000 ] - [ 0.0019029800000000, 0.0000000000000000, 0.0001091700000000 ] - [ 0.0006651700000000, 0.0000000000000000, -0.0011163100000000 ] - [ -0.0069266500000000, -0.0004756200000000, -0.0029815100000000 ] - [ -0.0036728500000000, 0.0054159000000000, 0.0056745200000000 ] - [ -0.0069266500000000, 0.0004756200000000, -0.0029815100000000 ] - [ -0.0036728500000000, -0.0054159000000000, 0.0056745200000000 ] - [ -0.0020612000000000, -0.0000477200000000, -0.0003061900000000 ] - [ -0.0011113700000000, 0.0000178000000000, 0.0002289200000000 ] - [ -0.0020612000000000, 0.0000477200000000, -0.0003061900000000 ] - [ -0.0011113700000000, -0.0000178000000000, 0.0002289200000000 ] - [ 0.0573285400000000, 0.0000000000000000, 0.0407603800000000 ] - [ -0.0061710600000000, 0.0000000000000000, 0.0014370800000000 ] - [ 0.0061117400000000, 0.0000000000000000, 0.0022872100000000 ] - [ -0.0050801700000000, 0.0000000000000000, 0.0010731400000000 ] - [ 0.0027334600000000, -0.0002023100000000, -0.0013288800000000 ] - [ -0.0009934500000000, 0.0000222700000000, -0.0005448600000000 ] - [ 0.0027334600000000, 0.0002023100000000, -0.0013288800000000 ] - [ -0.0009934500000000, -0.0000222700000000, -0.0005448600000000 ] - [ -0.0021778300000000, 0.0000000000000000, -0.0038294400000000 ] - [ -0.0023619500000000, 0.0000000000000000, 0.0015218700000000 ] - [ -0.0010865100000000, 0.0000000000000000, -0.0027803200000000 ] - [ -0.0021580400000000, 0.0000000000000000, 0.0012295000000000 ] - [ -0.0016760300000000, -0.0005074300000000, 0.0026545600000000 ] - [ -0.0016641900000000, 0.0041139000000000, -0.0044940800000000 ] - [ -0.0016760300000000, 0.0005074300000000, 0.0026545600000000 ] - [ -0.0016641900000000, -0.0041139000000000, -0.0044940800000000 ] - [ -0.0027174600000000, -0.0018597900000000, -0.0037116500000000 ] - [ 0.0039767800000000, 0.0000939600000000, -0.0004168900000000 ] - [ -0.0027174600000000, 0.0018597900000000, -0.0037116500000000 ] - [ 0.0039767800000000, -0.0000939600000000, -0.0004168900000000 ] - [ -0.0017252200000000, -0.0113118400000000, 0.0052408700000000 ] - [ 0.0000200000000000, 0.0000933300000000, 0.0005002000000000 ] - [ -0.0017252200000000, 0.0113118400000000, 0.0052408700000000 ] - [ 0.0000200000000000, -0.0000933300000000, 0.0005002000000000 ] - [ -0.0019025500000000, -0.0002813900000000, 0.0040134700000000 ] - [ 0.0011889700000000, 0.0000521800000000, 0.0013234400000000 ] - [ -0.0019025500000000, 0.0002813900000000, 0.0040134700000000 ] - [ 0.0011889700000000, -0.0000521800000000, 0.0013234400000000 ] - [ -0.0003590900000000, 0.0001455200000000, 0.0006051800000000 ] - [ 0.0015403400000000, 0.0000121200000000, 0.0016315500000000 ] - [ -0.0003590900000000, -0.0001455200000000, 0.0006051800000000 ] - [ 0.0015403400000000, -0.0000121200000000, 0.0016315500000000 ] - [ -0.1033902000000000, 0.0000000000000000, -0.0670913000000000 ] - [ 0.0031694500000000, 0.0000000000000000, 0.0000895800000000 ] - [ -0.0052974700000000, 0.0000000000000000, -0.0038665400000000 ] - [ 0.0027511600000000, 0.0000000000000000, 0.0002032100000000 ] - [ -0.0015966000000000, 0.0000106900000000, 0.0008852000000000 ] - [ -0.0000538900000000, -0.0000037800000000, -0.0000881400000000 ] - [ -0.0015966000000000, -0.0000106900000000, 0.0008852000000000 ] - [ -0.0000538900000000, 0.0000037800000000, -0.0000881400000000 ] - [ -0.0144455700000000, 0.0000000000000000, -0.0031287900000000 ] - [ 0.0024055600000000, 0.0000000000000000, 0.0011512900000000 ] - [ -0.0055819600000000, 0.0000000000000000, 0.0009633400000000 ] - [ 0.0016594400000000, 0.0000000000000000, 0.0006560300000000 ] - [ -0.0015056300000000, 0.0000000000000000, 0.0103535100000000 ] - [ 0.0014482800000000, 0.0000000000000000, 0.0020095200000000 ] - [ 0.0001017300000000, 0.0000000000000000, 0.0054406200000000 ] - [ 0.0013666800000000, 0.0000000000000000, 0.0020148800000000 ] - [ 0.0002777200000000, 0.0000000000000000, 0.0021457000000000 ] - [ 0.0018220800000000, 0.0000000000000000, 0.0007307800000000 ] - [ 0.0003190200000000, 0.0000000000000000, 0.0016280000000000 ] - [ 0.0017682200000000, 0.0000000000000000, 0.0007877000000000 ] - [ -0.0023388300000000, 0.0000000000000000, -0.0013642500000000 ] - [ -0.0000780700000000, 0.0000000000000000, -0.0008466900000000 ] - [ -0.0024041000000000, 0.0000000000000000, -0.0012350300000000 ] - [ -0.0000812100000000, 0.0000000000000000, -0.0008978400000000 ] - [ 0.0106714100000000, 0.0121224700000000, 0.0036681800000000 ] - [ 0.0040147700000000, -0.0010230100000000, 0.0002245400000000 ] - [ 0.0106714100000000, -0.0121224700000000, 0.0036681800000000 ] - [ 0.0040147700000000, 0.0010230100000000, 0.0002245400000000 ] - [ -0.0013840200000000, 0.0001699800000000, 0.0003218900000000 ] - [ -0.0007572400000000, -0.0000515700000000, -0.0011876800000000 ] - [ -0.0013840200000000, -0.0001699800000000, 0.0003218900000000 ] - [ -0.0007572400000000, 0.0000515700000000, -0.0011876800000000 ] - [ -0.0005382200000000, 0.0000288000000000, -0.0019317400000000 ] - [ 0.0003913800000000, -0.0000022800000000, -0.0013854900000000 ] - [ -0.0005382200000000, -0.0000288000000000, -0.0019317400000000 ] - [ 0.0003913800000000, 0.0000022800000000, -0.0013854900000000 ] - [ 0.0005259300000000, 0.0023405200000000, -0.0055310100000000 ] - [ 0.0027332500000000, -0.0008827600000000, -0.0006182400000000 ] - [ 0.0005259300000000, -0.0023405200000000, -0.0055310100000000 ] - [ 0.0027332500000000, 0.0008827600000000, -0.0006182400000000 ] - [ 0.0016357400000000, 0.0000000000000000, 0.0017095700000000 ] - [ 0.0016224300000000, 0.0000000000000000, -0.0027497500000000 ] - [ 0.0013482200000000, 0.0000000000000000, 0.0016941400000000 ] - [ 0.0013347900000000, 0.0000000000000000, -0.0019244300000000 ] - [ -0.0011465500000000, -0.0000035600000000, -0.0008996700000000 ] - [ 0.0008235200000000, -0.0002678800000000, 0.0019108900000000 ] - [ -0.0011465500000000, 0.0000035600000000, -0.0008996700000000 ] - [ 0.0008235200000000, 0.0002678800000000, 0.0019108900000000 ] - [ 0.0003032800000000, 0.0000000000000000, -0.0000063000000000 ] - [ -0.0010001600000000, 0.0000000000000000, -0.0012038500000000 ] - [ 0.0001500100000000, 0.0000000000000000, -0.0001784100000000 ] - [ -0.0008815700000000, 0.0000000000000000, -0.0011798800000000 ] - [ 0.0046311000000000, 0.0000000000000000, -0.0024651800000000 ] - [ 0.0212987900000000, 0.0000000000000000, -0.0033767900000000 ] - [ 0.0033780700000000, 0.0000000000000000, -0.0034213800000000 ] - [ 0.0001958900000000, 0.0000000000000000, -0.0026419900000000 ] - [ 0.0026918000000000, 0.0000000000000000, -0.0020629400000000 ] - [ 0.0106206600000000, 0.0000000000000000, 0.0084117100000000 ] - [ 0.0021628900000000, 0.0000000000000000, -0.0012009800000000 ] - [ 0.0017052600000000, 0.0000000000000000, -0.0007470600000000 ] - [ -0.0009397600000000, 0.0000000000000000, 0.0015872300000000 ] - [ -0.0014377300000000, 0.0000000000000000, 0.0016464100000000 ] - [ -0.0009589700000000, 0.0000000000000000, 0.0015786000000000 ] - [ -0.0014241800000000, 0.0000000000000000, 0.0016096800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013835000000000, 0.0000000000000000, -0.0020524100000000 ] - [ 0.0032809700000000, 0.0000000000000000, 0.0003051400000000 ] - [ -0.0007531500000000, 0.0000000000000000, -0.0013083000000000 ] - [ 0.0031422300000000, 0.0000000000000000, 0.0002723700000000 ] - [ -0.0001559500000000, 0.0000000000000000, 0.0013324500000000 ] - [ 0.0025017300000000, 0.0000000000000000, -0.0000777400000000 ] - [ 0.0000663600000000, 0.0000000000000000, 0.0011354100000000 ] - [ 0.0024403500000000, 0.0000000000000000, -0.0000508400000000 ] - [ -0.0166426700000000, 0.0039541100000000, 0.0035273200000000 ] - [ 0.0019070500000000, -0.0000454300000000, -0.0012476700000000 ] - [ -0.0166426700000000, -0.0039541100000000, 0.0035273200000000 ] - [ 0.0019070500000000, 0.0000454300000000, -0.0012476700000000 ] - [ -0.0056672600000000, 0.0001927000000000, -0.0009816100000000 ] - [ 0.0009968000000000, -0.0001604600000000, -0.0000468300000000 ] - [ -0.0056672600000000, -0.0001927000000000, -0.0009816100000000 ] - [ 0.0009968000000000, 0.0001604600000000, -0.0000468300000000 ] - [ 0.0041017900000000, 0.0000000000000000, -0.0139345400000000 ] - [ 0.0084548800000000, 0.0000000000000000, 0.0020093900000000 ] - [ -0.0013118000000000, 0.0000000000000000, -0.0046214900000000 ] - [ 0.0041565400000000, 0.0000000000000000, 0.0004216200000000 ] - [ 0.0006906000000000, 0.0000000000000000, 0.0000455300000000 ] - [ 0.0020419700000000, 0.0000000000000000, 0.0014879000000000 ] - [ 0.0006740300000000, 0.0000000000000000, 0.0000469600000000 ] - [ 0.0019196100000000, 0.0000000000000000, 0.0012758200000000 ] - [ 0.0043500300000000, 0.0004818600000000, 0.0031768600000000 ] - [ 0.0011247600000000, -0.0053823300000000, -0.0054538800000000 ] - [ 0.0043500300000000, -0.0004818600000000, 0.0031768600000000 ] - [ 0.0011247600000000, 0.0053823300000000, -0.0054538800000000 ] - [ -0.0009579100000000, 0.0000471500000000, 0.0013236600000000 ] - [ -0.0018924300000000, -0.0000175700000000, 0.0007879000000000 ] - [ -0.0009579100000000, -0.0000471500000000, 0.0013236600000000 ] - [ -0.0018924300000000, 0.0000175700000000, 0.0007879000000000 ] - [ -0.0571467000000000, 0.0000000000000000, -0.0384722800000000 ] - [ 0.0048332600000000, 0.0000000000000000, -0.0018039600000000 ] - [ -0.0074252200000000, 0.0000000000000000, -0.0026092600000000 ] - [ 0.0037318100000000, 0.0000000000000000, -0.0014365000000000 ] - [ -0.0013828400000000, 0.0002027700000000, 0.0009424000000000 ] - [ 0.0023471700000000, -0.0000216500000000, 0.0001734000000000 ] - [ -0.0013828400000000, -0.0002027700000000, 0.0009424000000000 ] - [ 0.0023471700000000, 0.0000216500000000, 0.0001734000000000 ] - [ 0.0007769000000000, 0.0000000000000000, 0.0041799300000000 ] - [ 0.0010190600000000, 0.0000000000000000, -0.0011495400000000 ] - [ -0.0003188200000000, 0.0000000000000000, 0.0031248800000000 ] - [ 0.0008170300000000, 0.0000000000000000, -0.0008587900000000 ] - [ 0.0030365900000000, 0.0005169000000000, -0.0023087800000000 ] - [ 0.0030181600000000, -0.0041039900000000, 0.0048455700000000 ] - [ 0.0030365900000000, -0.0005169000000000, -0.0023087800000000 ] - [ 0.0030181600000000, 0.0041039900000000, 0.0048455700000000 ] - [ 0.0050832000000000, 0.0018690900000000, 0.0013033100000000 ] - [ -0.0015620800000000, -0.0000950700000000, -0.0020109500000000 ] - [ 0.0050832000000000, -0.0018690900000000, 0.0013033100000000 ] - [ -0.0015620800000000, 0.0000950700000000, -0.0020109500000000 ] - [ -0.0005714500000000, 0.0112348300000000, -0.0035063500000000 ] - [ -0.0023027200000000, -0.0000968500000000, 0.0012395000000000 ] - [ -0.0005714500000000, -0.0112348300000000, -0.0035063500000000 ] - [ -0.0023027200000000, 0.0000968500000000, 0.0012395000000000 ] - [ 0.0015303800000000, 0.0002805900000000, 0.0001494400000000 ] - [ -0.0015605300000000, -0.0000533500000000, 0.0028386500000000 ] - [ 0.0015303800000000, -0.0002805900000000, 0.0001494400000000 ] - [ -0.0015605300000000, 0.0000533500000000, 0.0028386500000000 ] - [ 0.0016869300000000, -0.0001465500000000, 0.0014782100000000 ] - [ -0.0002076700000000, -0.0000120600000000, 0.0004363500000000 ] - [ 0.0016869300000000, 0.0001465500000000, 0.0014782100000000 ] - [ -0.0002076700000000, 0.0000120600000000, 0.0004363500000000 ] - [ 0.1037466400000000, 0.0000000000000000, 0.0642061000000000 ] - [ -0.0018145600000000, 0.0000000000000000, -0.0001590800000000 ] - [ 0.0066457100000000, 0.0000000000000000, 0.0037623500000000 ] - [ -0.0013944800000000, 0.0000000000000000, -0.0002699300000000 ] - [ 0.0002335600000000, -0.0000104500000000, -0.0009379600000000 ] - [ -0.0013048300000000, 0.0000038300000000, 0.0000303400000000 ] - [ 0.0002335600000000, 0.0000104500000000, -0.0009379600000000 ] - [ -0.0013048300000000, -0.0000038300000000, 0.0000303400000000 ] - [ 0.0131406000000000, 0.0000000000000000, 0.0050722900000000 ] - [ -0.0037330800000000, 0.0000000000000000, 0.0009250100000000 ] - [ 0.0042565000000000, 0.0000000000000000, 0.0010996600000000 ] - [ -0.0029914600000000, 0.0000000000000000, 0.0014137200000000 ] - [ 0.0019424900000000, 0.0000000000000000, -0.0061535000000000 ] - [ -0.0010840300000000, 0.0000000000000000, 0.0021372100000000 ] - [ 0.0002844000000000, 0.0000000000000000, -0.0012283200000000 ] - [ -0.0010031600000000, 0.0000000000000000, 0.0021320600000000 ] - [ 0.0020031500000000, 0.0000000000000000, -0.0003987400000000 ] - [ 0.0004575800000000, 0.0000000000000000, 0.0010086700000000 ] - [ 0.0019618800000000, 0.0000000000000000, 0.0001206000000000 ] - [ 0.0005111900000000, 0.0000000000000000, 0.0009519900000000 ] - [ -0.0000725000000000, 0.0000000000000000, -0.0010616900000000 ] - [ -0.0023363100000000, 0.0000000000000000, -0.0015671500000000 ] - [ -0.0000081800000000, 0.0000000000000000, -0.0011836100000000 ] - [ -0.0023331100000000, 0.0000000000000000, -0.0015164800000000 ] - [ -0.0083023200000000, -0.0122721300000000, -0.0012980300000000 ] - [ -0.0016000600000000, 0.0010133100000000, 0.0021848800000000 ] - [ -0.0083023200000000, 0.0122721300000000, -0.0012980300000000 ] - [ -0.0016000600000000, -0.0010133100000000, 0.0021848800000000 ] - [ -0.0008907400000000, -0.0001705800000000, -0.0020513300000000 ] - [ -0.0015267600000000, 0.0000512200000000, -0.0005515600000000 ] - [ -0.0008907400000000, 0.0001705800000000, -0.0020513300000000 ] - [ -0.0015267600000000, -0.0000512200000000, -0.0005515600000000 ] - [ 0.0001759400000000, -0.0000286100000000, -0.0022126000000000 ] - [ -0.0007610000000000, 0.0000022100000000, -0.0027642000000000 ] - [ 0.0001759400000000, 0.0000286100000000, -0.0022126000000000 ] - [ -0.0007610000000000, -0.0000022100000000, -0.0027642000000000 ] - [ 0.0008111800000000, -0.0023719300000000, 0.0034861100000000 ] - [ -0.0014025600000000, 0.0008768700000000, -0.0014461200000000 ] - [ 0.0008111800000000, 0.0023719300000000, 0.0034861100000000 ] - [ -0.0014025600000000, -0.0008768700000000, -0.0014461200000000 ] - [ -0.0002618800000000, 0.0000000000000000, -0.0016629900000000 ] - [ -0.0002753300000000, 0.0000000000000000, 0.0028002700000000 ] - [ 0.0000248100000000, 0.0000000000000000, -0.0016468900000000 ] - [ 0.0000112600000000, 0.0000000000000000, 0.0019790900000000 ] - [ -0.0002066100000000, 0.0000039100000000, 0.0009737100000000 ] - [ -0.0021820500000000, 0.0002675400000000, -0.0018423300000000 ] - [ -0.0002066100000000, -0.0000039100000000, 0.0009737100000000 ] - [ -0.0021820500000000, -0.0002675400000000, -0.0018423300000000 ] - [ -0.0016171700000000, 0.0000000000000000, -0.0020557800000000 ] - [ -0.0003406000000000, 0.0000000000000000, -0.0008619800000000 ] - [ -0.0014666000000000, 0.0000000000000000, -0.0018847000000000 ] - [ -0.0004592700000000, 0.0000000000000000, -0.0008850100000000 ] - [ -0.0042874000000000, 0.0000000000000000, -0.0017071700000000 ] - [ -0.0206333300000000, 0.0000000000000000, -0.0007943700000000 ] - [ -0.0030152100000000, 0.0000000000000000, -0.0007371000000000 ] - [ 0.0001629500000000, 0.0000000000000000, -0.0015212000000000 ] - [ -0.0004254700000000, 0.0000000000000000, 0.0003401900000000 ] - [ -0.0082955400000000, 0.0000000000000000, -0.0101419200000000 ] - [ 0.0001132400000000, 0.0000000000000000, -0.0005374200000000 ] - [ 0.0005718800000000, 0.0000000000000000, -0.0009936300000000 ] - [ -0.0014705600000000, 0.0000000000000000, 0.0008391000000000 ] - [ -0.0009792600000000, 0.0000000000000000, 0.0007795500000000 ] - [ -0.0014518300000000, 0.0000000000000000, 0.0008479100000000 ] - [ -0.0009924000000000, 0.0000000000000000, 0.0008163500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015030600000000, 0.0031779400000000, -0.0005064700000000 ] - [ 0.0015087500000000, 0.0003082500000000, -0.0005114700000000 ] - [ 0.0014897900000000, -0.0030762600000000, -0.0004959900000000 ] - [ 0.0015112400000000, -0.0003190500000000, -0.0005114400000000 ] - [ 0.0012923300000000, 0.0002269700000000, -0.0000715000000000 ] - [ 0.0012919100000000, 0.0000482100000000, -0.0000795800000000 ] - [ 0.0012908500000000, -0.0002273300000000, -0.0000752100000000 ] - [ 0.0012920600000000, -0.0000468000000000, -0.0000798100000000 ] - [ 0.0011666300000000, 0.0031312200000000, -0.0039370500000000 ] - [ -0.0014735700000000, -0.0000055900000000, -0.0000124800000000 ] - [ -0.0039622400000000, 0.0039344100000000, 0.0031058200000000 ] - [ -0.0010991900000000, -0.0000039700000000, -0.0001670000000000 ] - [ -0.0018198500000000, -0.0000082200000000, 0.0002868800000000 ] - [ -0.0014501300000000, -0.0000020200000000, -0.0005310700000000 ] - [ -0.0012026100000000, 0.0000383100000000, -0.0012962300000000 ] - [ -0.0015528400000000, 0.0000002900000000, -0.0004929000000000 ] - [ 0.0014332900000000, 0.0152837500000000, 0.0005120000000000 ] - [ 0.0015228900000000, 0.0000111200000000, 0.0005097400000000 ] - [ 0.0015204200000000, -0.0062517600000000, 0.0004823700000000 ] - [ 0.0015062500000000, -0.0001457300000000, 0.0005056900000000 ] - [ 0.0012861600000000, 0.0000656000000000, 0.0000928700000000 ] - [ 0.0012918300000000, 0.0001589400000000, 0.0000923000000000 ] - [ 0.0012879300000000, -0.0000663800000000, 0.0000910800000000 ] - [ 0.0012908500000000, -0.0001700700000000, 0.0000909000000000 ] - [ -0.0047504600000000, -0.0000413700000000, -0.0018869300000000 ] - [ 0.0029328700000000, -0.0005094600000000, 0.0005220800000000 ] - [ 0.0021947600000000, -0.0000317600000000, 0.0020516800000000 ] - [ -0.0055562500000000, -0.0004740700000000, -0.0003909900000000 ] - [ -0.0014802800000000, -0.0000007700000000, 0.0005205100000000 ] - [ -0.0014306300000000, 0.0000009700000000, 0.0004524400000000 ] - [ -0.0015267200000000, 0.0000024300000000, 0.0005188100000000 ] - [ -0.0015868400000000, 0.0000021500000000, 0.0005896700000000 ] - [ -0.0007280700000000, 0.0255964600000000, -0.0003146300000000 ] - [ -0.0006743400000000, 0.0000618100000000, -0.0001900600000000 ] - [ -0.0007150500000000, -0.0073700600000000, -0.0002398400000000 ] - [ -0.0006712900000000, -0.0000646100000000, -0.0001918300000000 ] - [ 0.0005167000000000, -0.0000079200000000, -0.0001980700000000 ] - [ 0.0006731900000000, 0.0000001600000000, -0.0001874600000000 ] - [ 0.0008347100000000, -0.0000012200000000, -0.0001425000000000 ] - [ 0.0006838900000000, 0.0000001400000000, -0.0001700400000000 ] - [ -0.0006759700000000, -0.0000095500000000, 0.0001869400000000 ] - [ -0.0006794000000000, 0.0000384500000000, 0.0001835400000000 ] - [ -0.0006501000000000, 0.0001700200000000, 0.0002101000000000 ] - [ -0.0006808400000000, -0.0000380000000000, 0.0001845100000000 ] - [ 0.0003604400000000, 0.0000014500000000, 0.0004158800000000 ] - [ 0.0018776800000000, 0.0000485500000000, 0.0012197600000000 ] - [ 0.0009837800000000, 0.0000067000000000, -0.0000456900000000 ] - [ -0.0005162900000000, 0.0001043400000000, -0.0008384000000000 ] - [ -0.0033331700000000, 0.0014070800000000, 0.0035900700000000 ] - [ 0.0020195900000000, 0.0000533100000000, -0.0005192100000000 ] - [ 0.0058132700000000, 0.0013937600000000, -0.0060437900000000 ] - [ 0.0003808000000000, 0.0000517900000000, -0.0019025100000000 ] - [ -0.0046265000000000, -0.0011145100000000, -0.0034405300000000 ] - [ -0.0011156500000000, 0.0000002100000000, 0.0009043900000000 ] - [ 0.0023741200000000, -0.0011898800000000, 0.0052265300000000 ] - [ -0.0011661200000000, -0.0000022600000000, 0.0008385800000000 ] - [ -0.0001521900000000, -0.0000007900000000, 0.0016966600000000 ] - [ -0.0001141100000000, -0.0000013000000000, 0.0020059700000000 ] - [ -0.0002126800000000, -0.0000070000000000, 0.0024470000000000 ] - [ -0.0002527100000000, -0.0000020900000000, 0.0021447700000000 ] - [ 0.0007412900000000, 0.0000527500000000, 0.0014188200000000 ] - [ 0.0006500100000000, 0.0000060000000000, 0.0010865200000000 ] - [ 0.0005903300000000, 0.0000501600000000, 0.0006327800000000 ] - [ 0.0006765200000000, 0.0000048600000000, 0.0009781400000000 ] - [ 0.0011822700000000, -0.0589378100000000, 0.0008554100000000 ] - [ 0.0006773000000000, -0.0000634900000000, -0.0000274700000000 ] - [ 0.0006889600000000, 0.0117354000000000, -0.0000000100000000 ] - [ 0.0006769500000000, 0.0000521800000000, -0.0000282500000000 ] - [ -0.0006658900000000, -0.0000014200000000, -0.0000037500000000 ] - [ -0.0006825400000000, -0.0000001700000000, -0.0000295500000000 ] - [ -0.0006874400000000, -0.0000021600000000, -0.0000735500000000 ] - [ -0.0006753000000000, -0.0000003700000000, -0.0000387500000000 ] - [ -0.0006405900000000, -0.0068150700000000, 0.0009462700000000 ] - [ -0.0006702000000000, -0.0000483700000000, 0.0010343500000000 ] - [ -0.0006640000000000, 0.0008035200000000, 0.0010485700000000 ] - [ -0.0006687700000000, 0.0000468800000000, 0.0010366800000000 ] - [ 0.0001966100000000, -0.0068280300000000, 0.0021172800000000 ] - [ 0.0001839300000000, -0.0000898500000000, 0.0020785200000000 ] - [ 0.0001679000000000, 0.0158189500000000, 0.0020270800000000 ] - [ 0.0001839900000000, 0.0001006000000000, 0.0020786400000000 ] - [ 0.0011410900000000, -0.0000457000000000, 0.0008683200000000 ] - [ 0.0011404000000000, -0.0000167500000000, 0.0008677800000000 ] - [ 0.0011417000000000, -0.0000006000000000, 0.0008608500000000 ] - [ 0.0011406700000000, 0.0000174400000000, 0.0008673800000000 ] - [ -0.0012041200000000, -0.0000280200000000, -0.0012239200000000 ] - [ -0.0012083500000000, -0.0000513300000000, -0.0012123000000000 ] - [ -0.0012056400000000, -0.0001264400000000, -0.0012156900000000 ] - [ -0.0012083600000000, 0.0000543800000000, -0.0012119900000000 ] - [ 0.0138474600000000, 0.0065191200000000, 0.0012445700000000 ] - [ 0.0009676700000000, -0.0000673600000000, 0.0009527100000000 ] - [ -0.0115852100000000, 0.0065152100000000, 0.0012058500000000 ] - [ 0.0014440900000000, -0.0000750600000000, 0.0014807400000000 ] - [ -0.0013199500000000, 0.0001430900000000, -0.0010844100000000 ] - [ -0.0011468100000000, 0.0000005400000000, -0.0008831600000000 ] - [ -0.0009640300000000, 0.0001311100000000, -0.0006685900000000 ] - [ -0.0011323800000000, -0.0000003400000000, -0.0008569300000000 ] - [ -0.0001567200000000, -0.0000018500000000, -0.0020703000000000 ] - [ -0.0001968200000000, 0.0000014400000000, -0.0020963800000000 ] - [ -0.0002144900000000, -0.0000033000000000, -0.0020959500000000 ] - [ -0.0001736300000000, 0.0000013000000000, -0.0020656000000000 ] - [ 0.0009558700000000, -0.0000638800000000, -0.0017303600000000 ] - [ 0.0005701100000000, -0.0000142700000000, -0.0009858700000000 ] - [ 0.0003849300000000, -0.0000926400000000, -0.0003317200000000 ] - [ 0.0007481000000000, -0.0000237400000000, -0.0010780700000000 ] - [ 0.0006765300000000, -0.0008142600000000, 0.0000306200000000 ] - [ 0.0006825200000000, -0.0008142100000000, 0.0000363600000000 ] - [ 0.0006698700000000, 0.0007973700000000, 0.0000313900000000 ] - [ 0.0006839300000000, 0.0007973400000000, 0.0000340800000000 ] - [ -0.0006806800000000, 0.0000071900000000, -0.0000838600000000 ] - [ -0.0009506200000000, 0.0000260300000000, -0.0003013300000000 ] - [ -0.0006732200000000, 0.0000061600000000, 0.0001402800000000 ] - [ -0.0004151100000000, 0.0000218500000000, 0.0003524200000000 ] - [ -0.0006669900000000, 0.0000217100000000, -0.0010361600000000 ] - [ -0.0006622600000000, -0.0000824600000000, -0.0010372800000000 ] - [ -0.0006731000000000, 0.0000594800000000, -0.0010410700000000 ] - [ -0.0006610500000000, 0.0000840800000000, -0.0010388800000000 ] - [ 0.0001853800000000, -0.0013134000000000, -0.0020675300000000 ] - [ 0.0001274200000000, -0.0043285100000000, -0.0020555100000000 ] - [ 0.0001768300000000, 0.0015471600000000, -0.0020710300000000 ] - [ 0.0001927400000000, 0.0012126400000000, -0.0020697700000000 ] - [ 0.0011442000000000, -0.0001794200000000, -0.0008709800000000 ] - [ 0.0010815600000000, -0.0006831900000000, -0.0009275300000000 ] - [ 0.0011425000000000, 0.0001454400000000, -0.0008670300000000 ] - [ 0.0011432500000000, 0.0006978600000000, -0.0008621400000000 ] - [ -0.0012060800000000, -0.0000115300000000, 0.0012059100000000 ] - [ -0.0012070200000000, -0.0000470800000000, 0.0012045500000000 ] - [ -0.0012067100000000, 0.0000136000000000, 0.0012059500000000 ] - [ -0.0012067600000000, 0.0000442500000000, 0.0012049800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0066315500000000, 0.0000000000000000, -0.0065173600000000 ] - [ -0.0000530000000000, 0.0000000000000000, -0.0005956400000000 ] - [ 0.0047537100000000, 0.0000000000000000, -0.0043537000000000 ] - [ 0.0002364600000000, 0.0000000000000000, -0.0006354500000000 ] - [ 0.0005278700000000, 0.0000000000000000, -0.0045291400000000 ] - [ 0.0008085100000000, 0.0000000000000000, -0.0015659700000000 ] - [ 0.0009141900000000, 0.0000000000000000, -0.0036912100000000 ] - [ 0.0007972800000000, 0.0000000000000000, -0.0015407500000000 ] - [ -0.0011149200000000, -0.0072519400000000, 0.0112206600000000 ] - [ -0.0020258100000000, 0.0000531800000000, 0.0014675800000000 ] - [ -0.0011149200000000, 0.0072519400000000, 0.0112206600000000 ] - [ -0.0020258100000000, -0.0000531800000000, 0.0014675800000000 ] - [ 0.0013588400000000, 0.0057739800000000, -0.0054143900000000 ] - [ -0.0028500800000000, 0.0001029500000000, -0.0007635500000000 ] - [ 0.0013588400000000, -0.0057739800000000, -0.0054143900000000 ] - [ -0.0028500800000000, -0.0001029500000000, -0.0007635500000000 ] - [ 0.0108672200000000, 0.0000000000000000, 0.0168699200000000 ] - [ -0.0010137600000000, 0.0000000000000000, 0.0030186600000000 ] - [ 0.0028604800000000, 0.0000000000000000, 0.0067440100000000 ] - [ 0.0002483600000000, 0.0000000000000000, 0.0028295200000000 ] - [ 0.0028558600000000, 0.0000000000000000, -0.0032320500000000 ] - [ 0.0008344900000000, 0.0000000000000000, -0.0024255500000000 ] - [ 0.0024489100000000, 0.0000000000000000, -0.0028177400000000 ] - [ 0.0010054500000000, 0.0000000000000000, -0.0021889500000000 ] - [ -0.0039164200000000, 0.0000102100000000, 0.0018250500000000 ] - [ 0.0037186900000000, 0.0002414500000000, 0.0060032300000000 ] - [ -0.0039164200000000, -0.0000102100000000, 0.0018250500000000 ] - [ 0.0037186900000000, -0.0002414500000000, 0.0060032300000000 ] - [ -0.0023466600000000, -0.0001647900000000, -0.0018576500000000 ] - [ -0.0005530700000000, 0.0000099000000000, -0.0021914200000000 ] - [ -0.0023466600000000, 0.0001647900000000, -0.0018576500000000 ] - [ -0.0005530700000000, -0.0000099000000000, -0.0021914200000000 ] - [ 0.0377618000000000, 0.0000000000000000, 0.0703005300000000 ] - [ -0.0011393800000000, 0.0000000000000000, 0.0017140100000000 ] - [ 0.0021978800000000, 0.0000000000000000, 0.0086719300000000 ] - [ -0.0016037500000000, 0.0000000000000000, 0.0020017300000000 ] - [ 0.0011716000000000, -0.0003502000000000, -0.0050202600000000 ] - [ 0.0001040400000000, -0.0000080000000000, -0.0018661300000000 ] - [ 0.0011716000000000, 0.0003502000000000, -0.0050202600000000 ] - [ 0.0001040400000000, 0.0000080000000000, -0.0018661300000000 ] - [ -0.0089576900000000, 0.0000000000000000, -0.0062371100000000 ] - [ 0.0005987400000000, 0.0000000000000000, -0.0001088000000000 ] - [ -0.0065293500000000, 0.0000000000000000, -0.0040222800000000 ] - [ 0.0005977500000000, 0.0000000000000000, -0.0001437700000000 ] - [ 0.0025762800000000, 0.0002834700000000, -0.0003846600000000 ] - [ -0.0037250800000000, 0.0045987400000000, -0.0037929100000000 ] - [ 0.0025762800000000, -0.0002834700000000, -0.0003846600000000 ] - [ -0.0037250800000000, -0.0045987400000000, -0.0037929100000000 ] - [ -0.0053951800000000, 0.0031376300000000, 0.0015753100000000 ] - [ 0.0023150200000000, 0.0000526300000000, -0.0016190000000000 ] - [ -0.0053951800000000, -0.0031376300000000, 0.0015753100000000 ] - [ 0.0023150200000000, -0.0000526300000000, -0.0016190000000000 ] - [ 0.0014885800000000, -0.0128880600000000, 0.0036722800000000 ] - [ -0.0012084400000000, -0.0001257000000000, 0.0002335800000000 ] - [ 0.0014885800000000, 0.0128880600000000, 0.0036722800000000 ] - [ -0.0012084400000000, 0.0001257000000000, 0.0002335800000000 ] - [ -0.0003285100000000, -0.0006111100000000, 0.0045365000000000 ] - [ -0.0005219300000000, -0.0000388600000000, 0.0027510100000000 ] - [ -0.0003285100000000, 0.0006111100000000, 0.0045365000000000 ] - [ -0.0005219300000000, 0.0000388600000000, 0.0027510100000000 ] - [ 0.0003061000000000, 0.0000032300000000, 0.0037789600000000 ] - [ 0.0014022200000000, 0.0000743600000000, 0.0016130900000000 ] - [ 0.0003061000000000, -0.0000032300000000, 0.0037789600000000 ] - [ 0.0014022200000000, -0.0000743600000000, 0.0016130900000000 ] - [ -0.0662165900000000, 0.0000000000000000, -0.1519590100000000 ] - [ 0.0008112500000000, 0.0000000000000000, -0.0010802300000000 ] - [ -0.0031345800000000, 0.0000000000000000, -0.0090065400000000 ] - [ 0.0009243100000000, 0.0000000000000000, -0.0009959600000000 ] - [ -0.0015976200000000, -0.0000354500000000, 0.0028207500000000 ] - [ -0.0006263800000000, -0.0000046000000000, 0.0009475200000000 ] - [ -0.0015976200000000, 0.0000354500000000, 0.0028207500000000 ] - [ -0.0006263800000000, 0.0000046000000000, 0.0009475200000000 ] - [ -0.0099466300000000, 0.0000000000000000, 0.0305935800000000 ] - [ 0.0002395500000000, 0.0000000000000000, 0.0006156400000000 ] - [ -0.0026005200000000, 0.0000000000000000, -0.0005922300000000 ] - [ 0.0002418200000000, 0.0000000000000000, 0.0004952000000000 ] - [ 0.0087561800000000, 0.0000000000000000, 0.0221402000000000 ] - [ 0.0000501200000000, 0.0000000000000000, 0.0015498100000000 ] - [ 0.0033959600000000, 0.0000000000000000, 0.0104278300000000 ] - [ 0.0000324600000000, 0.0000000000000000, 0.0015768600000000 ] - [ 0.0007785300000000, 0.0000000000000000, 0.0036777900000000 ] - [ 0.0011326700000000, 0.0000000000000000, 0.0013874700000000 ] - [ 0.0008709400000000, 0.0000000000000000, 0.0027847800000000 ] - [ 0.0011305200000000, 0.0000000000000000, 0.0013835200000000 ] - [ -0.0020035800000000, 0.0000000000000000, 0.0035353300000000 ] - [ -0.0005866000000000, 0.0000000000000000, -0.0005661200000000 ] - [ -0.0016280900000000, 0.0000000000000000, 0.0015625700000000 ] - [ -0.0006057300000000, 0.0000000000000000, -0.0005900200000000 ] - [ 0.0061906300000000, 0.0012521000000000, -0.0061236100000000 ] - [ 0.0009664500000000, -0.0002248100000000, -0.0007051700000000 ] - [ 0.0061906300000000, -0.0012521000000000, -0.0061236100000000 ] - [ 0.0009664500000000, 0.0002248100000000, -0.0007051700000000 ] - [ -0.0006324900000000, 0.0005165900000000, 0.0013950100000000 ] - [ -0.0015338100000000, 0.0000072600000000, -0.0005179400000000 ] - [ -0.0006324900000000, -0.0005165900000000, 0.0013950100000000 ] - [ -0.0015338100000000, -0.0000072600000000, -0.0005179400000000 ] - [ 0.0003725000000000, -0.0000124000000000, 0.0001172600000000 ] - [ 0.0001710900000000, -0.0000014300000000, -0.0006820800000000 ] - [ 0.0003725000000000, 0.0000124000000000, 0.0001172600000000 ] - [ 0.0001710900000000, 0.0000014300000000, -0.0006820800000000 ] - [ -0.0018957900000000, -0.0021591200000000, -0.0020968100000000 ] - [ 0.0028245700000000, -0.0006083400000000, -0.0020803900000000 ] - [ -0.0018957900000000, 0.0021591200000000, -0.0020968100000000 ] - [ 0.0028245700000000, 0.0006083400000000, -0.0020803900000000 ] - [ 0.0034536100000000, 0.0000000000000000, -0.0008978600000000 ] - [ -0.0010002800000000, 0.0000000000000000, -0.0009045200000000 ] - [ 0.0026353800000000, 0.0000000000000000, -0.0007345500000000 ] - [ -0.0009843700000000, 0.0000000000000000, -0.0007397700000000 ] - [ -0.0016266600000000, -0.0001127000000000, 0.0010730200000000 ] - [ 0.0011941100000000, -0.0003283400000000, 0.0022968500000000 ] - [ -0.0016266600000000, 0.0001127000000000, 0.0010730200000000 ] - [ 0.0011941100000000, 0.0003283400000000, 0.0022968500000000 ] - [ 0.0022342900000000, 0.0000000000000000, 0.0011829400000000 ] - [ -0.0020288800000000, 0.0000000000000000, 0.0003247100000000 ] - [ 0.0013529200000000, 0.0000000000000000, 0.0004871300000000 ] - [ -0.0019281800000000, 0.0000000000000000, 0.0002422500000000 ] - [ 0.0001720800000000, 0.0000000000000000, -0.0043932300000000 ] - [ 0.0053546100000000, 0.0000000000000000, -0.0121996900000000 ] - [ 0.0013144800000000, 0.0000000000000000, -0.0038464900000000 ] - [ 0.0012415900000000, 0.0000000000000000, -0.0057861600000000 ] - [ 0.0002635000000000, 0.0000000000000000, -0.0009377600000000 ] - [ 0.0125068700000000, 0.0000000000000000, 0.0101276700000000 ] - [ 0.0004128300000000, 0.0000000000000000, -0.0012709400000000 ] - [ 0.0021405500000000, 0.0000000000000000, -0.0013816900000000 ] - [ -0.0014704000000000, 0.0000000000000000, 0.0028834900000000 ] - [ -0.0010373900000000, 0.0000000000000000, 0.0031645300000000 ] - [ -0.0013308400000000, 0.0000000000000000, 0.0027377700000000 ] - [ -0.0011177100000000, 0.0000000000000000, 0.0030335000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0036375400000000, 0.0000000000000000, 0.0055063400000000 ] - [ 0.0030739400000000, 0.0000000000000000, -0.0004398600000000 ] - [ -0.0017367500000000, 0.0000000000000000, 0.0033240400000000 ] - [ 0.0027809000000000, 0.0000000000000000, -0.0004001800000000 ] - [ 0.0020444900000000, 0.0000000000000000, 0.0043526700000000 ] - [ 0.0017685700000000, 0.0000000000000000, 0.0014034700000000 ] - [ 0.0016612700000000, 0.0000000000000000, 0.0035212200000000 ] - [ 0.0017795700000000, 0.0000000000000000, 0.0013775400000000 ] - [ -0.0015706600000000, 0.0067430500000000, -0.0117682600000000 ] - [ -0.0005544900000000, -0.0000532500000000, -0.0016375300000000 ] - [ -0.0015706600000000, -0.0067430500000000, -0.0117682600000000 ] - [ -0.0005544900000000, 0.0000532500000000, -0.0016375300000000 ] - [ -0.0043586900000000, -0.0057307000000000, 0.0043865000000000 ] - [ -0.0001750900000000, -0.0001033100000000, -0.0002558000000000 ] - [ -0.0043586900000000, 0.0057307000000000, 0.0043865000000000 ] - [ -0.0001750900000000, 0.0001033100000000, -0.0002558000000000 ] - [ -0.0081955600000000, 0.0000000000000000, -0.0155902500000000 ] - [ 0.0040382900000000, 0.0000000000000000, -0.0019713000000000 ] - [ 0.0001565400000000, 0.0000000000000000, -0.0056740100000000 ] - [ 0.0027658500000000, 0.0000000000000000, -0.0017931000000000 ] - [ -0.0002670400000000, 0.0000000000000000, 0.0033971900000000 ] - [ 0.0017366900000000, 0.0000000000000000, 0.0025878900000000 ] - [ 0.0001354600000000, 0.0000000000000000, 0.0029837600000000 ] - [ 0.0015673400000000, 0.0000000000000000, 0.0023537500000000 ] - [ 0.0013138100000000, -0.0000076000000000, -0.0016862600000000 ] - [ -0.0062854500000000, -0.0002592200000000, -0.0058636200000000 ] - [ 0.0013138100000000, 0.0000076000000000, -0.0016862600000000 ] - [ -0.0062854500000000, 0.0002592200000000, -0.0058636200000000 ] - [ -0.0006665700000000, 0.0001672800000000, 0.0028825800000000 ] - [ -0.0024677000000000, -0.0000095100000000, 0.0032134500000000 ] - [ -0.0006665700000000, -0.0001672800000000, 0.0028825800000000 ] - [ -0.0024677000000000, 0.0000095100000000, 0.0032134500000000 ] - [ -0.0359759500000000, 0.0000000000000000, -0.0679531700000000 ] - [ -0.0002352900000000, 0.0000000000000000, -0.0020824000000000 ] - [ -0.0035243800000000, 0.0000000000000000, -0.0089968900000000 ] - [ 0.0002303400000000, 0.0000000000000000, -0.0023697500000000 ] - [ 0.0001896400000000, 0.0003555400000000, 0.0046396500000000 ] - [ 0.0012554200000000, 0.0000086200000000, 0.0014820000000000 ] - [ 0.0001896400000000, -0.0003555400000000, 0.0046396500000000 ] - [ 0.0012554200000000, -0.0000086200000000, 0.0014820000000000 ] - [ 0.0076456000000000, 0.0000000000000000, 0.0066345600000000 ] - [ -0.0019635700000000, 0.0000000000000000, 0.0004805100000000 ] - [ 0.0051776800000000, 0.0000000000000000, 0.0043850100000000 ] - [ -0.0019625100000000, 0.0000000000000000, 0.0005166600000000 ] - [ -0.0012159600000000, -0.0002844100000000, 0.0007809100000000 ] - [ 0.0050727500000000, -0.0045758900000000, 0.0041728200000000 ] - [ -0.0012159600000000, 0.0002844100000000, 0.0007809100000000 ] - [ 0.0050727500000000, 0.0045758900000000, 0.0041728200000000 ] - [ 0.0078275600000000, -0.0031642600000000, -0.0039925400000000 ] - [ 0.0001037000000000, -0.0000533700000000, -0.0007866000000000 ] - [ 0.0078275600000000, 0.0031642600000000, -0.0039925400000000 ] - [ 0.0001037000000000, 0.0000533700000000, -0.0007866000000000 ] - [ -0.0037769300000000, 0.0128069400000000, -0.0019375200000000 ] - [ -0.0010711500000000, 0.0001256800000000, 0.0015053900000000 ] - [ -0.0037769300000000, -0.0128069400000000, -0.0019375200000000 ] - [ -0.0010711500000000, -0.0001256800000000, 0.0015053900000000 ] - [ -0.0000209600000000, 0.0006069300000000, -0.0003943900000000 ] - [ 0.0001729300000000, 0.0000398400000000, 0.0013852900000000 ] - [ -0.0000209600000000, -0.0006069300000000, -0.0003943900000000 ] - [ 0.0001729300000000, -0.0000398400000000, 0.0013852900000000 ] - [ 0.0010198200000000, -0.0000041500000000, -0.0017085900000000 ] - [ -0.0000798700000000, -0.0000758800000000, 0.0004585500000000 ] - [ 0.0010198200000000, 0.0000041500000000, -0.0017085900000000 ] - [ -0.0000798700000000, 0.0000758800000000, 0.0004585500000000 ] - [ 0.0651012700000000, 0.0000000000000000, 0.1493804800000000 ] - [ 0.0005622100000000, 0.0000000000000000, 0.0010240500000000 ] - [ 0.0044942300000000, 0.0000000000000000, 0.0089504700000000 ] - [ 0.0004509200000000, 0.0000000000000000, 0.0009405800000000 ] - [ 0.0002257600000000, 0.0000346800000000, -0.0028735300000000 ] - [ -0.0007448000000000, 0.0000049100000000, -0.0010033900000000 ] - [ 0.0002257600000000, -0.0000346800000000, -0.0028735300000000 ] - [ -0.0007448000000000, -0.0000049100000000, -0.0010033900000000 ] - [ 0.0084629300000000, 0.0000000000000000, -0.0280273500000000 ] - [ -0.0015578600000000, 0.0000000000000000, 0.0014448800000000 ] - [ 0.0012650400000000, 0.0000000000000000, 0.0026415900000000 ] - [ -0.0015590200000000, 0.0000000000000000, 0.0015666300000000 ] - [ -0.0085350500000000, 0.0000000000000000, -0.0182964300000000 ] - [ 0.0003049300000000, 0.0000000000000000, 0.0025961200000000 ] - [ -0.0030478400000000, 0.0000000000000000, -0.0063155100000000 ] - [ 0.0003219200000000, 0.0000000000000000, 0.0025682900000000 ] - [ 0.0015027700000000, 0.0000000000000000, -0.0019435800000000 ] - [ 0.0011484700000000, 0.0000000000000000, 0.0003564100000000 ] - [ 0.0014080500000000, 0.0000000000000000, -0.0010386100000000 ] - [ 0.0011507900000000, 0.0000000000000000, 0.0003600100000000 ] - [ -0.0004098700000000, 0.0000000000000000, -0.0059283900000000 ] - [ -0.0018184300000000, 0.0000000000000000, -0.0018522000000000 ] - [ -0.0007833800000000, 0.0000000000000000, -0.0039715100000000 ] - [ -0.0018011800000000, 0.0000000000000000, -0.0018282000000000 ] - [ -0.0037090400000000, -0.0011875000000000, 0.0085871100000000 ] - [ 0.0014412100000000, 0.0002275600000000, 0.0031216200000000 ] - [ -0.0037090400000000, 0.0011875000000000, 0.0085871100000000 ] - [ 0.0014412100000000, -0.0002275600000000, 0.0031216200000000 ] - [ -0.0016518000000000, -0.0005260700000000, -0.0031389100000000 ] - [ -0.0007469100000000, -0.0000071600000000, -0.0012222600000000 ] - [ -0.0016518000000000, 0.0005260700000000, -0.0031389100000000 ] - [ -0.0007469100000000, 0.0000071600000000, -0.0012222600000000 ] - [ -0.0007269800000000, 0.0000101600000000, -0.0042580900000000 ] - [ -0.0005197300000000, 0.0000009800000000, -0.0034557100000000 ] - [ -0.0007269800000000, -0.0000101600000000, -0.0042580900000000 ] - [ -0.0005197300000000, -0.0000009800000000, -0.0034557100000000 ] - [ 0.0032112800000000, 0.0021627700000000, 0.0000011100000000 ] - [ -0.0014929100000000, 0.0006056600000000, 0.0000050500000000 ] - [ 0.0032112800000000, -0.0021627700000000, 0.0000011100000000 ] - [ -0.0014929100000000, -0.0006056600000000, 0.0000050500000000 ] - [ -0.0020960900000000, 0.0000000000000000, 0.0009742300000000 ] - [ 0.0023716200000000, 0.0000000000000000, 0.0009680300000000 ] - [ -0.0012679500000000, 0.0000000000000000, 0.0008068800000000 ] - [ 0.0023564700000000, 0.0000000000000000, 0.0008018100000000 ] - [ 0.0002469800000000, 0.0001113800000000, -0.0010247600000000 ] - [ -0.0025584800000000, 0.0003253800000000, -0.0022377000000000 ] - [ 0.0002469800000000, -0.0001113800000000, -0.0010247600000000 ] - [ -0.0025584800000000, -0.0003253800000000, -0.0022377000000000 ] - [ -0.0035732800000000, 0.0000000000000000, -0.0032577600000000 ] - [ 0.0007105400000000, 0.0000000000000000, -0.0023892900000000 ] - [ -0.0026783000000000, 0.0000000000000000, -0.0025501500000000 ] - [ 0.0006083900000000, 0.0000000000000000, -0.0023061500000000 ] - [ 0.0001967100000000, 0.0000000000000000, 0.0002495700000000 ] - [ -0.0050821200000000, 0.0000000000000000, 0.0079975000000000 ] - [ -0.0009481000000000, 0.0000000000000000, -0.0002996600000000 ] - [ -0.0008909800000000, 0.0000000000000000, 0.0016369700000000 ] - [ 0.0020194600000000, 0.0000000000000000, -0.0008139700000000 ] - [ -0.0101466000000000, 0.0000000000000000, -0.0117605100000000 ] - [ 0.0018687400000000, 0.0000000000000000, -0.0004764900000000 ] - [ 0.0001408200000000, 0.0000000000000000, -0.0003686100000000 ] - [ -0.0009454300000000, 0.0000000000000000, -0.0004668300000000 ] - [ -0.0013704800000000, 0.0000000000000000, -0.0007444300000000 ] - [ -0.0010815300000000, 0.0000000000000000, -0.0003205700000000 ] - [ -0.0012901400000000, 0.0000000000000000, -0.0006150800000000 ]