# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/219af819-1450-4def-ac41-cc7e7911282a/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 Ca(SbO3)2 / P-31m (162) / materials id 9125](https://mdr.nims.go.jp/datasets/270df525-ec25-44cb-8d52-745d34beac9c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.268153340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.634076670000000, 4.562354620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.014652610000000 ] # c points: - symbol: O # 1 coordinates: [ 0.632895100000000, 0.632895100000000, 0.280128950000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.367104900000000, 0.280128950000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.367104900000000, 0.000000000000000, 0.280128950000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.632895100000000, 0.719871050000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.632895100000000, 0.000000000000000, 0.719871050000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.367104900000000, 0.367104900000000, 0.719871050000000 ] mass: 15.999400 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.189819835426430, 0.109592533164377, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.219185066328755, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199415608173105 ] # c*unit_cell: lattice: - [ 5.268153340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.634076670000000, 4.562354620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.014652610000000 ] # c points: - symbol: O # 1 coordinates: [ 0.632895100000000, 0.632895100000000, 0.280128950000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.367104900000000, 0.280128950000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.367104900000000, 0.000000000000000, 0.280128950000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.632895100000000, 0.719871050000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.632895100000000, 0.000000000000000, 0.719871050000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.367104900000000, 0.367104900000000, 0.719871050000000 ] mass: 15.999400 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Sb # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 8 - symbol: Sb # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9supercell: lattice: - [ 10.536306679999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.268153340000000, 9.124709240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.043957830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.316447550000000, 0.316447550000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.816447550000000, 0.316447550000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.316447550000000, 0.816447550000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.816447550000000, 0.816447550000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.316447550000000, 0.316447550000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.816447550000000, 0.316447550000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.316447550000000, 0.816447550000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.816447550000000, 0.816447550000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.316447550000000, 0.316447550000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.816447550000000, 0.316447550000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.316447550000000, 0.816447550000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.816447550000000, 0.816447550000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.183552450000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.183552450000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.683552450000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.683552450000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.183552450000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.183552450000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.683552450000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.683552450000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.183552450000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.183552450000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.683552450000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.683552450000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 25 coordinates: [ 0.183552450000000, 0.000000000000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.683552450000000, 0.000000000000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.183552450000000, 0.500000000000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.683552450000000, 0.500000000000000, 0.093376316666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.183552450000000, 0.000000000000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.683552450000000, 0.000000000000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.183552450000000, 0.500000000000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.683552450000000, 0.500000000000000, 0.426709650000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.183552450000000, 0.000000000000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.683552450000000, 0.000000000000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.183552450000000, 0.500000000000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.683552450000000, 0.500000000000000, 0.760042983333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.316447550000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.316447550000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.816447550000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.816447550000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.316447550000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.316447550000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.816447550000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.816447550000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.316447550000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.316447550000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.816447550000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.816447550000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.316447550000000, 0.000000000000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.816447550000000, 0.000000000000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.316447550000000, 0.500000000000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.816447550000000, 0.500000000000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.316447550000000, 0.000000000000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.816447550000000, 0.000000000000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.316447550000000, 0.500000000000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.816447550000000, 0.500000000000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.316447550000000, 0.000000000000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.816447550000000, 0.000000000000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.316447550000000, 0.500000000000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.816447550000000, 0.500000000000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.183552450000000, 0.183552450000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.683552450000000, 0.183552450000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.183552450000000, 0.683552450000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.683552450000000, 0.683552450000000, 0.239957016666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.183552450000000, 0.183552450000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.683552450000000, 0.183552450000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.183552450000000, 0.683552450000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.683552450000000, 0.683552450000000, 0.573290350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.183552450000000, 0.183552450000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.683552450000000, 0.183552450000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.183552450000000, 0.683552450000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.683552450000000, 0.683552450000000, 0.906623683333333 ] mass: 15.999400 reduced_to: 61 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166666666666667 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333333333333 ] mass: 121.760000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.253613230000000, 0.325549890000000, 0.183101070000000 ] - [ 0.325549890000000, -1.877700600000000, 0.317140360000000 ] - [ 0.234267950000000, 0.405763980000000, -1.484572510000000 ]- # 2 (O) - [ -2.253613232439230, -0.325549888096239, 0.183101073116339 ] - [ -0.325549889087181, -1.877700597560770, -0.317140358200781 ] - [ 0.234267939888089, -0.405763985838114, -1.484572510000000 ]- # 3 (O) - [ -1.689744282560770, -0.000000001160555, -0.366202143116339 ] - [ -0.000000001656025, -2.441569547439229, -0.000000001799219 ] - [ -0.468535889888089, 0.000000005838114, -1.484572510000000 ]- # 4 (O) - [ -2.253613232439230, -0.325549888096239, 0.183101073116339 ] - [ -0.325549889087181, -1.877700597560770, -0.317140358200781 ] - [ 0.234267939888089, -0.405763985838114, -1.484572510000000 ]- # 5 (O) - [ -1.689744282560770, -0.000000001160555, -0.366202143116339 ] - [ -0.000000001656025, -2.441569547439229, -0.000000001799219 ] - [ -0.468535889888089, 0.000000005838114, -1.484572510000000 ]- # 6 (O) - [ -2.253613230000000, 0.325549890000000, 0.183101070000000 ] - [ 0.325549890000000, -1.877700600000000, 0.317140360000000 ] - [ 0.234267950000000, 0.405763980000000, -1.484572510000000 ]- # 7 (Ca) - [ 2.494611420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.494611420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.028554340000000 ]- # 8 (Sb) - [ 4.949665040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.949665040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.939440360000000 ]- # 9 (Sb) - [ 4.949665040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.949665040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.939440360000000 ]dielectric_constant: - [ 3.858047060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.858047060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.152242590000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1572327200000000, 0.0367012900000000, 0.0345483000000000 ] - [ 0.0058258400000000, -0.0006406700000000, 0.0000911700000000 ] - [ 0.0011383600000000, -0.0033394900000000, 0.0009057100000000 ] - [ -0.0009547100000000, 0.0014795800000000, 0.0004842000000000 ] - [ -0.0006709900000000, -0.0000521100000000, 0.0000870900000000 ] - [ 0.0004462900000000, -0.0000954900000000, 0.0004359000000000 ] - [ 0.0000092200000000, -0.0003098300000000, 0.0003201600000000 ] - [ -0.0000202100000000, 0.0003128100000000, 0.0001660100000000 ] - [ -0.0006628300000000, -0.0000334000000000, 0.0004240200000000 ] - [ 0.0004588200000000, -0.0000430200000000, 0.0003048700000000 ] - [ 0.0000184500000000, -0.0003286900000000, 0.0004511500000000 ] - [ -0.0000181800000000, 0.0003186200000000, 0.0000654600000000 ] - [ 0.0159697800000000, 0.0063007700000000, -0.0040447500000000 ] - [ 0.0162237400000000, -0.0057860800000000, 0.0025101400000000 ] - [ 0.0016166300000000, -0.0002465000000000, 0.0005537900000000 ] - [ -0.0029789000000000, -0.0004245000000000, 0.0014895500000000 ] - [ 0.0001970500000000, 0.0000386800000000, -0.0001174100000000 ] - [ -0.0001789400000000, -0.0001370200000000, 0.0012000700000000 ] - [ 0.0002086400000000, 0.0001159600000000, 0.0003352300000000 ] - [ -0.0003471300000000, 0.0000002000000000, 0.0002283800000000 ] - [ -0.0001702700000000, 0.0002242200000000, 0.0006811200000000 ] - [ 0.0002053300000000, -0.0004535100000000, -0.0004052400000000 ] - [ 0.0002182000000000, 0.0001303700000000, 0.0003839800000000 ] - [ -0.0003351700000000, -0.0001039900000000, 0.0003616200000000 ] - [ -0.0024669000000000, -0.0049473400000000, 0.0017314800000000 ] - [ 0.0029864100000000, 0.0010430800000000, 0.0007066200000000 ] - [ 0.0079635500000000, -0.0109389000000000, -0.0012288400000000 ] - [ 0.0040687100000000, 0.0044982200000000, 0.0013341600000000 ] - [ -0.0003162900000000, 0.0001391100000000, 0.0001067700000000 ] - [ 0.0002747300000000, -0.0001057700000000, 0.0003516900000000 ] - [ 0.0000979000000000, -0.0000781800000000, -0.0002646400000000 ] - [ 0.0001790300000000, 0.0003863500000000, 0.0008414000000000 ] - [ -0.0002385800000000, 0.0001099800000000, 0.0002459900000000 ] - [ 0.0002328900000000, -0.0000919100000000, 0.0004768700000000 ] - [ 0.0000752200000000, -0.0000987700000000, 0.0005924500000000 ] - [ 0.0002308600000000, 0.0003468000000000, 0.0000821400000000 ] - [ 0.0061608500000000, 0.0004530100000000, -0.0047751600000000 ] - [ 0.0071378100000000, 0.0003524200000000, 0.0095855800000000 ] - [ -0.0002336800000000, 0.0001152700000000, 0.0002035100000000 ] - [ -0.0002399200000000, -0.0011718000000000, -0.0004213800000000 ] - [ 0.0002665800000000, -0.0000980000000000, -0.0006901900000000 ] - [ -0.0001655200000000, -0.0000571200000000, -0.0004207100000000 ] - [ 0.0000773600000000, -0.0000651700000000, -0.0005868900000000 ] - [ 0.0000789900000000, -0.0001853400000000, -0.0006184900000000 ] - [ 0.0004083000000000, 0.0002718400000000, 0.0006469300000000 ] - [ 0.0010812800000000, -0.0006537400000000, -0.0032666900000000 ] - [ 0.0000458900000000, 0.0001416800000000, -0.0003887700000000 ] - [ 0.0000439300000000, -0.0004232800000000, -0.0005789000000000 ] - [ -0.0002131400000000, -0.0041043900000000, 0.0020405500000000 ] - [ 0.0008193200000000, 0.0017717500000000, -0.0013496200000000 ] - [ -0.0017674300000000, -0.0054985200000000, -0.0049763000000000 ] - [ 0.0019267800000000, 0.0011418100000000, 0.0004057300000000 ] - [ -0.0002619000000000, -0.0002052900000000, -0.0006029200000000 ] - [ -0.0000714500000000, 0.0000980700000000, -0.0005883900000000 ] - [ -0.0002753500000000, -0.0000105100000000, -0.0007241800000000 ] - [ 0.0000236700000000, 0.0000384700000000, -0.0004409300000000 ] - [ -0.0004780900000000, -0.0007849400000000, -0.0011716200000000 ] - [ 0.0002145400000000, 0.0005246800000000, 0.0000318300000000 ] - [ -0.0011013400000000, -0.0006060200000000, 0.0002497900000000 ] - [ 0.0007096500000000, 0.0002430500000000, -0.0004791900000000 ] - [ -0.0071742900000000, 0.0081425200000000, -0.0105907100000000 ] - [ 0.0045122100000000, -0.0009982300000000, 0.0001371700000000 ] - [ 0.0022329700000000, -0.0023074800000000, -0.0010204100000000 ] - [ -0.0011653500000000, 0.0015558700000000, -0.0002381000000000 ] - [ -0.0000431600000000, 0.0001607300000000, -0.0006428200000000 ] - [ 0.0002559000000000, 0.0000500100000000, -0.0005032700000000 ] - [ 0.0001684900000000, -0.0000008400000000, -0.0005954600000000 ] - [ -0.0000565300000000, 0.0002657200000000, -0.0006060700000000 ] - [ -0.0018286400000000, 0.0004996400000000, 0.0006814300000000 ] - [ 0.0011528400000000, -0.0000382300000000, -0.0008819200000000 ] - [ 0.0002592500000000, -0.0005483500000000, 0.0000360500000000 ] - [ 0.0007256000000000, 0.0015099400000000, -0.0016834300000000 ] - [ 0.0020090600000000, -0.0035422000000000, -0.0019907500000000 ] - [ -0.0020461800000000, 0.0033715100000000, 0.0015315400000000 ] - [ -0.0036847800000000, 0.0003458800000000, -0.0020471400000000 ] - [ 0.0074576600000000, 0.0011398600000000, -0.0018181000000000 ] - [ -0.0004330300000000, -0.0017622200000000, 0.0013662700000000 ] - [ -0.0006751700000000, 0.0014380400000000, -0.0005509000000000 ] - [ -0.0018463700000000, 0.0003308400000000, 0.0007382800000000 ] - [ 0.0037189500000000, -0.0020898000000000, -0.0010292500000000 ] - [ 0.0000570100000000, -0.0001497900000000, 0.0002578800000000 ] - [ -0.0001148200000000, 0.0002222000000000, 0.0003216100000000 ] - [ -0.0002233700000000, 0.0000181400000000, 0.0001944500000000 ] - [ 0.0002600800000000, -0.0000794300000000, 0.0003559000000000 ] - [ 0.0741254300000000, -0.0053930000000000, -0.0374538100000000 ] - [ -0.0150453900000000, -0.0056505400000000, -0.0023914200000000 ] - [ -0.0031199000000000, 0.0049989100000000, -0.0022504700000000 ] - [ 0.0017738800000000, -0.0020829400000000, -0.0000219900000000 ] - [ 0.0002702900000000, -0.0001654600000000, 0.0008797800000000 ] - [ -0.0005032100000000, -0.0000815300000000, -0.0004985200000000 ] - [ -0.0000520600000000, 0.0000143500000000, 0.0002916200000000 ] - [ 0.0000796500000000, 0.0000313000000000, 0.0003669700000000 ] - [ 0.0008273900000000, -0.0001547300000000, -0.0014356500000000 ] - [ -0.0020440400000000, -0.0002855500000000, 0.0013888400000000 ] - [ -0.0001128500000000, 0.0009298800000000, 0.0003133200000000 ] - [ 0.0005069100000000, -0.0009480100000000, 0.0002143300000000 ] - [ 0.0450049200000000, -0.0212703300000000, 0.0134347000000000 ] - [ -0.0135378400000000, -0.0003198200000000, 0.0057019100000000 ] - [ 0.0021435200000000, 0.0113504000000000, 0.0014389400000000 ] - [ -0.0007006700000000, -0.0047832300000000, -0.0016201600000000 ] - [ 0.0010385400000000, 0.0001479500000000, 0.0000986200000000 ] - [ -0.0007072100000000, 0.0000275000000000, 0.0003738600000000 ] - [ 0.0000681800000000, 0.0004939900000000, 0.0006763400000000 ] - [ -0.0001091400000000, -0.0005953000000000, 0.0000218900000000 ] - [ 0.0022634500000000, 0.0010686000000000, 0.0018710600000000 ] - [ -0.0013940400000000, -0.0003248700000000, -0.0004474700000000 ] - [ 0.0002739400000000, 0.0007133600000000, -0.0004644100000000 ] - [ -0.0008091000000000, -0.0004340500000000, 0.0005692800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1611356500000000, -0.0362218500000000, -0.0379611100000000 ] - [ -0.0059295100000000, 0.0004971800000000, 0.0008263900000000 ] - [ -0.0012450000000000, 0.0032122700000000, 0.0000134400000000 ] - [ 0.0008681000000000, -0.0016477400000000, 0.0004602300000000 ] - [ 0.0005787200000000, -0.0001057200000000, 0.0007941600000000 ] - [ -0.0005396600000000, -0.0000687100000000, 0.0004611300000000 ] - [ -0.0001023900000000, 0.0001560600000000, 0.0005579600000000 ] - [ -0.0000656000000000, -0.0004644300000000, 0.0007118600000000 ] - [ 0.0005855400000000, -0.0000952300000000, 0.0004723900000000 ] - [ -0.0005293000000000, -0.0000831400000000, 0.0005830800000000 ] - [ -0.0000933500000000, 0.0002041400000000, 0.0004432500000000 ] - [ -0.0000613600000000, -0.0004556500000000, 0.0008415600000000 ] - [ -0.0163370200000000, -0.0063186600000000, 0.0049850000000000 ] - [ -0.0160806300000000, 0.0058141600000000, -0.0015900800000000 ] - [ -0.0017073900000000, 0.0004303500000000, 0.0003870100000000 ] - [ 0.0028988500000000, 0.0005673900000000, -0.0005739200000000 ] - [ -0.0002859000000000, 0.0001200000000000, 0.0010047600000000 ] - [ 0.0000863300000000, 0.0002933400000000, -0.0003184600000000 ] - [ -0.0003028500000000, 0.0000450200000000, 0.0005524000000000 ] - [ 0.0002576900000000, 0.0001549300000000, 0.0006504700000000 ] - [ 0.0000960300000000, -0.0000914100000000, 0.0002222100000000 ] - [ -0.0002801700000000, 0.0005753500000000, 0.0012882500000000 ] - [ -0.0002951300000000, 0.0000017800000000, 0.0005191600000000 ] - [ 0.0002668000000000, 0.0002274500000000, 0.0005202500000000 ] - [ 0.0026005300000000, 0.0050260400000000, -0.0008454800000000 ] - [ -0.0028325400000000, -0.0010728300000000, 0.0002101700000000 ] - [ -0.0079422900000000, 0.0111471800000000, 0.0021547500000000 ] - [ -0.0038554900000000, -0.0044622300000000, -0.0003950500000000 ] - [ 0.0004997700000000, -0.0001364400000000, 0.0007801300000000 ] - [ -0.0000885000000000, 0.0001086500000000, 0.0005381300000000 ] - [ 0.0000822100000000, 0.0000740600000000, 0.0011380900000000 ] - [ 0.0000055800000000, -0.0003868200000000, 0.0000526900000000 ] - [ 0.0003878000000000, -0.0001089800000000, 0.0006493700000000 ] - [ -0.0000832800000000, 0.0000904700000000, 0.0004230700000000 ] - [ 0.0000753900000000, 0.0000977400000000, 0.0002984700000000 ] - [ -0.0000862000000000, -0.0003419400000000, 0.0008103400000000 ] - [ -0.0060589500000000, -0.0005752100000000, 0.0038925200000000 ] - [ -0.0070430200000000, -0.0004735300000000, -0.0103568300000000 ] - [ 0.0003134700000000, -0.0002372900000000, -0.0011097900000000 ] - [ 0.0003063800000000, 0.0010464700000000, -0.0004590100000000 ] - [ -0.0001719000000000, -0.0000673100000000, -0.0002107300000000 ] - [ 0.0002560400000000, -0.0001027400000000, -0.0004679000000000 ] - [ 0.0000155400000000, -0.0000933600000000, -0.0003078600000000 ] - [ 0.0000148300000000, 0.0000256100000000, -0.0002679100000000 ] - [ -0.0003140400000000, -0.0004330900000000, -0.0015823200000000 ] - [ -0.0009971300000000, 0.0005037100000000, 0.0023535000000000 ] - [ 0.0000473000000000, -0.0003009800000000, -0.0005379700000000 ] - [ 0.0000483000000000, 0.0002673300000000, -0.0003326000000000 ] - [ 0.0000471900000000, 0.0041265900000000, -0.0029551700000000 ] - [ -0.0009610700000000, -0.0017887700000000, 0.0004802500000000 ] - [ 0.0016950200000000, 0.0055150700000000, 0.0041305600000000 ] - [ -0.0020804200000000, -0.0011333000000000, -0.0013079100000000 ] - [ 0.0000736300000000, 0.0002071800000000, -0.0002935000000000 ] - [ -0.0001130300000000, -0.0000954800000000, -0.0003051000000000 ] - [ 0.0000950100000000, 0.0000071800000000, -0.0001622300000000 ] - [ -0.0002137300000000, -0.0000386800000000, -0.0004542500000000 ] - [ 0.0002935700000000, 0.0007843200000000, 0.0002522600000000 ] - [ -0.0004038000000000, -0.0005282800000000, -0.0009626300000000 ] - [ 0.0009286300000000, 0.0006039500000000, -0.0011732500000000 ] - [ -0.0008922400000000, -0.0002389700000000, -0.0004363400000000 ] - [ 0.0074176000000000, -0.0079982600000000, 0.0096409900000000 ] - [ -0.0044475500000000, 0.0011202400000000, -0.0010156000000000 ] - [ -0.0021666300000000, 0.0024440600000000, 0.0001425000000000 ] - [ 0.0012444200000000, -0.0014268600000000, -0.0006662000000000 ] - [ 0.0001357700000000, 0.0000014300000000, -0.0002521400000000 ] - [ -0.0001644800000000, 0.0001074000000000, -0.0003891200000000 ] - [ -0.0000798100000000, 0.0001576900000000, -0.0002913500000000 ] - [ 0.0001481700000000, -0.0001091900000000, -0.0002809900000000 ] - [ 0.0019313500000000, -0.0003394700000000, -0.0015796100000000 ] - [ -0.0010605300000000, 0.0001919700000000, -0.0000376800000000 ] - [ -0.0001685600000000, 0.0007118800000000, -0.0009615000000000 ] - [ -0.0006420000000000, -0.0013704900000000, 0.0007732800000000 ] - [ -0.0020466000000000, 0.0035482300000000, 0.0019926800000000 ] - [ 0.0020512700000000, -0.0033622800000000, -0.0015234900000000 ] - [ 0.0037020400000000, -0.0003537300000000, 0.0020599100000000 ] - [ -0.0074748200000000, -0.0010450900000000, 0.0017371100000000 ] - [ 0.0004133300000000, 0.0017345200000000, -0.0013429300000000 ] - [ 0.0006823100000000, -0.0014349600000000, 0.0005521700000000 ] - [ 0.0018453000000000, -0.0003348400000000, -0.0007433900000000 ] - [ -0.0037116900000000, 0.0020983800000000, 0.0010367400000000 ] - [ -0.0000588600000000, 0.0001487200000000, -0.0002586900000000 ] - [ 0.0001153600000000, -0.0002229100000000, -0.0003218400000000 ] - [ 0.0002227400000000, -0.0000186700000000, -0.0001954700000000 ] - [ -0.0002599100000000, 0.0000791000000000, -0.0003559300000000 ] - [ -0.0786331800000000, 0.0059706400000000, 0.0408169600000000 ] - [ 0.0150415200000000, 0.0056399600000000, 0.0023410300000000 ] - [ 0.0031563000000000, -0.0050570600000000, 0.0022745400000000 ] - [ -0.0017668800000000, 0.0021036100000000, 0.0000106300000000 ] - [ -0.0002729200000000, 0.0001667000000000, -0.0008721500000000 ] - [ 0.0005087300000000, 0.0000820500000000, 0.0004981800000000 ] - [ 0.0000542200000000, -0.0000208200000000, -0.0002876900000000 ] - [ -0.0000793500000000, -0.0000310700000000, -0.0003659400000000 ] - [ -0.0008404900000000, 0.0001629600000000, 0.0014422500000000 ] - [ 0.0020501400000000, 0.0002830400000000, -0.0013816400000000 ] - [ 0.0001175400000000, -0.0009368100000000, -0.0003105900000000 ] - [ -0.0005082800000000, 0.0009533700000000, -0.0002104900000000 ] - [ -0.0444764600000000, 0.0199737800000000, -0.0124450200000000 ] - [ 0.0135849100000000, 0.0003246900000000, -0.0057676000000000 ] - [ -0.0021810600000000, -0.0113812100000000, -0.0014878900000000 ] - [ 0.0006820800000000, 0.0047648100000000, 0.0016037100000000 ] - [ -0.0010367300000000, -0.0001469300000000, -0.0000915600000000 ] - [ 0.0006987400000000, -0.0000244900000000, -0.0003725900000000 ] - [ -0.0000713200000000, -0.0004914200000000, -0.0006739500000000 ] - [ 0.0001074800000000, 0.0005938100000000, -0.0000205700000000 ] - [ -0.0022538600000000, -0.0010678700000000, -0.0018741600000000 ] - [ 0.0013909000000000, 0.0003292100000000, 0.0004590900000000 ] - [ -0.0002776100000000, -0.0007125400000000, 0.0004717200000000 ] - [ 0.0008103400000000, 0.0004325200000000, -0.0005675900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0366173900000000, 0.0634231700000000, -0.1491544500000000 ] - [ -0.0004074000000000, 0.0002251200000000, -0.0007128200000000 ] - [ 0.0003986600000000, -0.0002402600000000, -0.0007128200000000 ] - [ -0.0000348500000000, -0.0000603700000000, -0.0007110000000000 ] - [ -0.0000622700000000, -0.0001078600000000, 0.0021975300000000 ] - [ -0.0001869500000000, -0.0001564900000000, 0.0009419100000000 ] - [ -0.0000420500000000, -0.0002401500000000, 0.0009419100000000 ] - [ -0.0004373400000000, -0.0007575000000000, 0.0014115900000000 ] - [ -0.0003966000000000, -0.0006869300000000, 0.0022113500000000 ] - [ -0.0000462100000000, -0.0002090600000000, 0.0009474900000000 ] - [ -0.0001579500000000, -0.0001445500000000, 0.0009474900000000 ] - [ -0.0003094300000000, -0.0005359500000000, 0.0014186700000000 ] - [ 0.0020381000000000, 0.0008512800000000, -0.0038477300000000 ] - [ -0.0045626300000000, 0.0011886900000000, -0.0038313300000000 ] - [ 0.0000387700000000, -0.0002459200000000, -0.0006229300000000 ] - [ 0.0009836100000000, -0.0015200500000000, -0.0024960000000000 ] - [ -0.0008921500000000, 0.0003993800000000, 0.0017416800000000 ] - [ 0.0001814900000000, 0.0001842000000000, 0.0013526300000000 ] - [ -0.0001124400000000, 0.0000861500000000, 0.0008990200000000 ] - [ -0.0001264700000000, 0.0005478900000000, 0.0011965100000000 ] - [ 0.0007197200000000, 0.0004376300000000, 0.0013545800000000 ] - [ -0.0006019800000000, 0.0007835000000000, 0.0017498800000000 ] - [ -0.0001492000000000, 0.0002324800000000, 0.0009111600000000 ] - [ -0.0002520800000000, -0.0002602400000000, 0.0012040900000000 ] - [ -0.0002818200000000, 0.0021906900000000, -0.0038477300000000 ] - [ -0.0002323600000000, -0.0000893800000000, -0.0006229300000000 ] - [ 0.0033107500000000, -0.0033570100000000, -0.0038313300000000 ] - [ -0.0018082100000000, 0.0000918100000000, -0.0024960000000000 ] - [ 0.0007919400000000, -0.0005729400000000, 0.0017416800000000 ] - [ 0.0001308300000000, -0.0000543000000000, 0.0008990200000000 ] - [ 0.0000687800000000, 0.0002492700000000, 0.0013526300000000 ] - [ 0.0005377200000000, 0.0001644200000000, 0.0011965100000000 ] - [ 0.0000191400000000, 0.0008421100000000, 0.0013545800000000 ] - [ 0.0002759400000000, -0.0000129700000000, 0.0009111600000000 ] - [ 0.0009795200000000, -0.0001295800000000, 0.0017498800000000 ] - [ -0.0000993400000000, -0.0003484300000000, 0.0012040900000000 ] - [ -0.0042982800000000, -0.0004409900000000, -0.0003539600000000 ] - [ 0.0100606700000000, -0.0005756600000000, 0.0002406400000000 ] - [ 0.0000613400000000, -0.0010710500000000, -0.0016325800000000 ] - [ 0.0006972400000000, 0.0006105700000000, -0.0016259400000000 ] - [ -0.0001935000000000, 0.0002344400000000, 0.0005387100000000 ] - [ 0.0000703900000000, 0.0002325500000000, 0.0005315800000000 ] - [ -0.0001236900000000, 0.0000020300000000, 0.0003227700000000 ] - [ -0.0000940500000000, 0.0001688700000000, 0.0003313900000000 ] - [ 0.0011597800000000, 0.0000963300000000, -0.0004460400000000 ] - [ -0.0027583100000000, 0.0007172100000000, 0.0022389600000000 ] - [ -0.0000758300000000, 0.0000171100000000, -0.0005885800000000 ] - [ 0.0001184900000000, -0.0006908600000000, -0.0005792500000000 ] - [ 0.0017672400000000, -0.0039429200000000, -0.0003539600000000 ] - [ -0.0009582300000000, -0.0004824000000000, -0.0016325800000000 ] - [ -0.0055288700000000, 0.0084249700000000, 0.0002406400000000 ] - [ 0.0001801500000000, 0.0009091100000000, -0.0016259400000000 ] - [ 0.0002997800000000, -0.0000503600000000, 0.0005387100000000 ] - [ 0.0000636000000000, -0.0001061000000000, 0.0003227700000000 ] - [ 0.0001662000000000, 0.0001772300000000, 0.0005315800000000 ] - [ 0.0001932700000000, 0.0000029900000000, 0.0003313900000000 ] - [ -0.0004964700000000, 0.0010525600000000, -0.0004460400000000 ] - [ 0.0000527300000000, -0.0000571200000000, -0.0005885800000000 ] - [ 0.0020002700000000, -0.0020301600000000, 0.0022389600000000 ] - [ -0.0006575500000000, -0.0002428100000000, -0.0005792500000000 ] - [ -0.0101978500000000, -0.0176631900000000, 0.0209110300000000 ] - [ 0.0006126900000000, -0.0002723600000000, -0.0015596100000000 ] - [ -0.0005422200000000, 0.0003944200000000, -0.0015596100000000 ] - [ 0.0002479900000000, 0.0004295400000000, -0.0013958800000000 ] - [ -0.0001520600000000, -0.0002633700000000, 0.0007404500000000 ] - [ -0.0000129100000000, -0.0001318900000000, 0.0002806600000000 ] - [ -0.0001077600000000, -0.0000771200000000, 0.0002806600000000 ] - [ -0.0001145100000000, -0.0001983400000000, 0.0004482300000000 ] - [ 0.0011643000000000, 0.0020166300000000, 0.0054309800000000 ] - [ -0.0003739600000000, 0.0004122500000000, -0.0006128700000000 ] - [ 0.0005440000000000, -0.0001177300000000, -0.0006128700000000 ] - [ -0.0011816700000000, -0.0020467100000000, 0.0014471700000000 ] - [ -0.0016301700000000, -0.0028235400000000, 0.0018167500000000 ] - [ 0.0003724400000000, -0.0003174300000000, 0.0015266600000000 ] - [ -0.0004611200000000, 0.0001638200000000, 0.0015266600000000 ] - [ -0.0013889600000000, -0.0024057500000000, 0.0061805300000000 ] - [ 0.0023545600000000, 0.0040782100000000, -0.0031700200000000 ] - [ -0.0005239500000000, 0.0003340400000000, -0.0005223700000000 ] - [ 0.0005512600000000, -0.0002867400000000, -0.0005223700000000 ] - [ -0.0011406700000000, -0.0019756900000000, -0.0021402500000000 ] - [ -0.0000389500000000, -0.0000674600000000, -0.0018745600000000 ] - [ 0.0000745500000000, -0.0001105900000000, -0.0016382300000000 ] - [ -0.0001330500000000, 0.0000092700000000, -0.0016382300000000 ] - [ 0.0001088300000000, 0.0001885100000000, -0.0020289500000000 ] - [ -0.0454077000000000, -0.0045995500000000, 0.0610385700000000 ] - [ -0.0029025000000000, -0.0003596600000000, 0.0076539500000000 ] - [ 0.0000210500000000, 0.0016364900000000, 0.0031749900000000 ] - [ 0.0001705500000000, 0.0009621000000000, 0.0028682100000000 ] - [ 0.0005126900000000, -0.0004272900000000, -0.0024926000000000 ] - [ -0.0003477500000000, -0.0001572500000000, -0.0015954500000000 ] - [ -0.0001990000000000, 0.0006545200000000, -0.0015181200000000 ] - [ 0.0001731100000000, -0.0001366500000000, -0.0013756900000000 ] - [ -0.0031698300000000, 0.0007599000000000, -0.0039428100000000 ] - [ 0.0024762400000000, 0.0002232000000000, -0.0014431200000000 ] - [ -0.0000559300000000, -0.0008524400000000, -0.0005700500000000 ] - [ -0.0005009100000000, 0.0011248300000000, -0.0009075300000000 ] - [ 0.0187205200000000, -0.0416240000000000, 0.0610385700000000 ] - [ 0.0014067200000000, 0.0008364700000000, 0.0031749900000000 ] - [ 0.0011397800000000, -0.0026934700000000, 0.0076539500000000 ] - [ 0.0007479200000000, 0.0006287500000000, 0.0028682100000000 ] - [ -0.0006263900000000, 0.0002303600000000, -0.0024926000000000 ] - [ 0.0006663300000000, 0.0001549200000000, -0.0015181200000000 ] - [ 0.0000376900000000, -0.0003797900000000, -0.0015954500000000 ] - [ -0.0002049000000000, 0.0000815900000000, -0.0013756900000000 ] - [ 0.0022430100000000, -0.0023652100000000, -0.0039428100000000 ] - [ -0.0007102700000000, -0.0004746600000000, -0.0005700500000000 ] - [ -0.0010448200000000, 0.0022560800000000, -0.0014431200000000 ] - [ 0.0012245900000000, 0.0001286100000000, -0.0009075300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0358432800000000, -0.0620823800000000, 0.1483124600000000 ] - [ 0.0003209900000000, -0.0003855000000000, 0.0016328100000000 ] - [ -0.0004943400000000, 0.0000852300000000, 0.0016328100000000 ] - [ -0.0000575300000000, -0.0000996500000000, 0.0016433300000000 ] - [ -0.0000260000000000, -0.0000450300000000, -0.0013041300000000 ] - [ 0.0000965200000000, 0.0000005600000000, -0.0000541800000000 ] - [ -0.0000477800000000, 0.0000838700000000, -0.0000541800000000 ] - [ 0.0003403400000000, 0.0005894800000000, -0.0005106100000000 ] - [ 0.0003226200000000, 0.0005587900000000, -0.0013167900000000 ] - [ -0.0000233700000000, 0.0000877600000000, -0.0000575300000000 ] - [ 0.0000876900000000, 0.0000236400000000, -0.0000575300000000 ] - [ 0.0002324700000000, 0.0004026600000000, -0.0005085700000000 ] - [ -0.0020579400000000, -0.0006844200000000, 0.0047268400000000 ] - [ 0.0044573600000000, -0.0010309700000000, 0.0047517000000000 ] - [ -0.0001233700000000, 0.0004135900000000, 0.0015491500000000 ] - [ -0.0010820700000000, 0.0016690200000000, 0.0034249500000000 ] - [ 0.0007956700000000, -0.0002368600000000, -0.0008466900000000 ] - [ -0.0002716000000000, -0.0000265600000000, -0.0004725200000000 ] - [ 0.0000207400000000, 0.0000703300000000, -0.0000091900000000 ] - [ 0.0000381600000000, -0.0003933800000000, -0.0003156800000000 ] - [ -0.0007964700000000, -0.0003121200000000, -0.0004645800000000 ] - [ 0.0005262300000000, -0.0006551500000000, -0.0008494900000000 ] - [ 0.0000721600000000, -0.0001058800000000, -0.0000087100000000 ] - [ 0.0001786000000000, 0.0003932700000000, -0.0003069800000000 ] - [ 0.0004362400000000, -0.0021244400000000, 0.0047268400000000 ] - [ 0.0004198700000000, 0.0000999600000000, 0.0015491500000000 ] - [ -0.0031215300000000, 0.0033447000000000, 0.0047517000000000 ] - [ 0.0019864500000000, -0.0001025800000000, 0.0034249500000000 ] - [ -0.0006029600000000, 0.0005706400000000, -0.0008466900000000 ] - [ 0.0000505300000000, 0.0000531300000000, -0.0000091900000000 ] - [ 0.0001128000000000, -0.0002485000000000, -0.0004725200000000 ] - [ -0.0003597600000000, -0.0001636400000000, -0.0003156800000000 ] - [ 0.0001279300000000, -0.0008458300000000, -0.0004645800000000 ] - [ -0.0001277700000000, 0.0000095500000000, -0.0000087100000000 ] - [ -0.0008304900000000, 0.0001281500000000, -0.0008494900000000 ] - [ 0.0002512800000000, 0.0003513100000000, -0.0003069800000000 ] - [ 0.0043762100000000, 0.0003185500000000, -0.0005568500000000 ] - [ -0.0098920600000000, 0.0004372300000000, -0.0011179500000000 ] - [ 0.0000177500000000, 0.0009368100000000, 0.0007213100000000 ] - [ -0.0006241500000000, -0.0007375300000000, 0.0007278100000000 ] - [ 0.0002858300000000, -0.0003944900000000, -0.0014302700000000 ] - [ 0.0000180700000000, -0.0003876100000000, -0.0014150100000000 ] - [ 0.0002163700000000, -0.0001656600000000, -0.0012152100000000 ] - [ 0.0001859800000000, -0.0003259800000000, -0.0012102400000000 ] - [ -0.0010728700000000, -0.0002506500000000, -0.0004711900000000 ] - [ 0.0028701400000000, -0.0008853600000000, -0.0031894300000000 ] - [ 0.0001704600000000, -0.0001753600000000, -0.0003336300000000 ] - [ -0.0000317700000000, 0.0005430000000000, -0.0003327900000000 ] - [ -0.0019122300000000, 0.0039491800000000, -0.0005568500000000 ] - [ 0.0008024300000000, 0.0004837700000000, 0.0007213100000000 ] - [ 0.0053246800000000, -0.0083481600000000, -0.0011179500000000 ] - [ -0.0003266400000000, -0.0009093000000000, 0.0007278100000000 ] - [ -0.0004845500000000, 0.0000503000000000, -0.0014302700000000 ] - [ -0.0002516500000000, 0.0001045500000000, -0.0012152100000000 ] - [ -0.0003447200000000, -0.0001781600000000, -0.0014150100000000 ] - [ -0.0003753000000000, -0.0000019300000000, -0.0012102400000000 ] - [ 0.0003193700000000, -0.0010544600000000, -0.0004711900000000 ] - [ -0.0002371000000000, 0.0000599400000000, -0.0003336300000000 ] - [ -0.0022018200000000, 0.0020429300000000, -0.0031894300000000 ] - [ 0.0004861300000000, 0.0002439900000000, -0.0003327900000000 ] - [ 0.0100289800000000, 0.0173707000000000, -0.0213311100000000 ] - [ -0.0005373000000000, 0.0004029900000000, 0.0006472000000000 ] - [ 0.0006176500000000, -0.0002638200000000, 0.0006472000000000 ] - [ -0.0001798400000000, -0.0003115000000000, 0.0005029700000000 ] - [ 0.0002451600000000, 0.0004246200000000, -0.0016299600000000 ] - [ 0.0001062100000000, 0.0002903200000000, -0.0011713000000000 ] - [ 0.0001983200000000, 0.0002371300000000, -0.0011713000000000 ] - [ 0.0002046500000000, 0.0003544600000000, -0.0013371000000000 ] - [ -0.0010940300000000, -0.0018949200000000, -0.0064136100000000 ] - [ 0.0004653400000000, -0.0002598700000000, -0.0003027800000000 ] - [ -0.0004577300000000, 0.0002730600000000, -0.0003027800000000 ] - [ 0.0012789500000000, 0.0022152100000000, -0.0023860100000000 ] - [ 0.0016237300000000, 0.0028123800000000, -0.0018458900000000 ] - [ -0.0003697500000000, 0.0003121400000000, -0.0015461500000000 ] - [ 0.0004552000000000, -0.0001641400000000, -0.0015461500000000 ] - [ 0.0015699700000000, 0.0027192600000000, -0.0063580500000000 ] - [ -0.0023417100000000, -0.0040559600000000, 0.0031643900000000 ] - [ 0.0005241300000000, -0.0003345400000000, 0.0005336000000000 ] - [ -0.0005517800000000, 0.0002866400000000, 0.0005336000000000 ] - [ 0.0011393800000000, 0.0019734700000000, 0.0021574800000000 ] - [ 0.0000382900000000, 0.0000663100000000, 0.0018725600000000 ] - [ -0.0000747800000000, 0.0001121300000000, 0.0016356800000000 ] - [ 0.0001345000000000, -0.0000087000000000, 0.0016356800000000 ] - [ -0.0001093900000000, -0.0001894700000000, 0.0020303700000000 ] - [ 0.0433961400000000, 0.0047412000000000, -0.0602842100000000 ] - [ 0.0029207600000000, 0.0003821900000000, -0.0076288600000000 ] - [ -0.0000089800000000, -0.0016621600000000, -0.0031339600000000 ] - [ -0.0001630600000000, -0.0009670400000000, -0.0028640500000000 ] - [ -0.0005085900000000, 0.0004190500000000, 0.0024925200000000 ] - [ 0.0003501900000000, 0.0001549900000000, 0.0015997400000000 ] - [ 0.0001988700000000, -0.0006513700000000, 0.0015210200000000 ] - [ -0.0001650100000000, 0.0001365600000000, 0.0013780500000000 ] - [ 0.0031884100000000, -0.0007589900000000, 0.0039545200000000 ] - [ -0.0024891300000000, -0.0002225000000000, 0.0014461200000000 ] - [ 0.0000575900000000, 0.0008530000000000, 0.0005673400000000 ] - [ 0.0005097500000000, -0.0011369300000000, 0.0009082200000000 ] - [ -0.0175920700000000, 0.0399527600000000, -0.0602842100000000 ] - [ -0.0014349800000000, -0.0008388500000000, -0.0031339600000000 ] - [ -0.0011294000000000, 0.0027205500000000, -0.0076288600000000 ] - [ -0.0007559500000000, -0.0006247300000000, -0.0028640500000000 ] - [ 0.0006172000000000, -0.0002309300000000, 0.0024925200000000 ] - [ -0.0006635400000000, -0.0001534500000000, 0.0015210200000000 ] - [ -0.0000408700000000, 0.0003807700000000, 0.0015997400000000 ] - [ 0.0002007700000000, -0.0000746300000000, 0.0013780500000000 ] - [ -0.0022515100000000, 0.0023817500000000, 0.0039545200000000 ] - [ 0.0007099200000000, 0.0004763800000000, 0.0005673400000000 ] - [ 0.0010518700000000, -0.0022669000000000, 0.0014461200000000 ] - [ -0.0012394800000000, -0.0001270100000000, 0.0009082200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019905500000000, -0.0036329300000000, -0.0011626700000000 ] - [ -0.0020999200000000, 0.0012134700000000, 0.0008390600000000 ] - [ -0.0037406600000000, 0.0023447600000000, -0.0000003600000000 ] - [ 0.0073986700000000, 0.0009501400000000, -0.0009567800000000 ] - [ 0.0000087600000000, -0.0002346000000000, 0.0004201200000000 ] - [ -0.0001585400000000, 0.0000056100000000, 0.0005137500000000 ] - [ -0.0002678700000000, 0.0000842500000000, 0.0003135200000000 ] - [ 0.0002153100000000, -0.0001602200000000, 0.0005567700000000 ] - [ -0.0004574200000000, -0.0018092500000000, 0.0027934200000000 ] - [ -0.0007168700000000, 0.0009390200000000, -0.0000685100000000 ] - [ -0.0018851600000000, 0.0006994100000000, 0.0010125600000000 ] - [ 0.0036716800000000, -0.0021526200000000, -0.0006881200000000 ] - [ 0.0073986700000000, -0.0009501400000000, -0.0009567800000000 ] - [ -0.0037406600000000, -0.0023447600000000, -0.0000003600000000 ] - [ 0.0019905500000000, 0.0036329300000000, -0.0011626700000000 ] - [ -0.0020999200000000, -0.0012134700000000, 0.0008390600000000 ] - [ 0.0002153100000000, 0.0001602200000000, 0.0005567700000000 ] - [ -0.0002678700000000, -0.0000842500000000, 0.0003135200000000 ] - [ 0.0000087600000000, 0.0002346000000000, 0.0004201200000000 ] - [ -0.0001585400000000, -0.0000056100000000, 0.0005137500000000 ] - [ 0.0036716800000000, 0.0021526200000000, -0.0006881200000000 ] - [ -0.0018851600000000, -0.0006994100000000, 0.0010125600000000 ] - [ -0.0004574200000000, 0.0018092500000000, 0.0027934200000000 ] - [ -0.0007168700000000, -0.0009390200000000, -0.0000685100000000 ] - [ 0.0097803000000000, 0.0000000000000000, 0.0036884600000000 ] - [ -0.0040092500000000, 0.0000000000000000, 0.0036827000000000 ] - [ 0.0004384600000000, 0.0019897800000000, 0.0005480200000000 ] - [ 0.0004384600000000, -0.0019897800000000, 0.0005480200000000 ] - [ 0.0002134900000000, 0.0000000000000000, 0.0002239700000000 ] - [ -0.0001064800000000, 0.0000000000000000, 0.0005255600000000 ] - [ 0.0001321500000000, 0.0001330600000000, 0.0005062900000000 ] - [ 0.0001321500000000, -0.0001330600000000, 0.0005062900000000 ] - [ 0.0001732700000000, 0.0000000000000000, 0.0027388700000000 ] - [ -0.0033776900000000, 0.0000000000000000, -0.0042504500000000 ] - [ 0.0003424200000000, 0.0008896700000000, 0.0004253600000000 ] - [ 0.0003424200000000, -0.0008896700000000, 0.0004253600000000 ] - [ -0.0003882200000000, 0.0016844000000000, 0.0018977700000000 ] - [ -0.0006416700000000, -0.0010742900000000, -0.0009790600000000 ] - [ 0.0037607000000000, 0.0020301200000000, -0.0015990800000000 ] - [ -0.0018099100000000, -0.0008236800000000, 0.0000943000000000 ] - [ 0.0001026900000000, 0.0000716600000000, -0.0004795000000000 ] - [ -0.0000661400000000, -0.0001663000000000, -0.0003788900000000 ] - [ 0.0003078700000000, -0.0000040100000000, -0.0003486000000000 ] - [ -0.0001771800000000, -0.0002417200000000, -0.0005783900000000 ] - [ 0.0020652300000000, 0.0034570000000000, -0.0020907100000000 ] - [ -0.0019988900000000, -0.0013818600000000, -0.0000937800000000 ] - [ 0.0075353600000000, -0.0012357600000000, -0.0020018400000000 ] - [ -0.0036443100000000, -0.0024920100000000, -0.0009226300000000 ] - [ -0.0035283900000000, 0.0000000000000000, -0.0051495700000000 ] - [ 0.0000062000000000, 0.0000000000000000, 0.0018278700000000 ] - [ 0.0001948300000000, -0.0008887000000000, -0.0004806600000000 ] - [ 0.0001948300000000, 0.0008887000000000, -0.0004806600000000 ] - [ -0.0002863900000000, 0.0000000000000000, -0.0003604700000000 ] - [ 0.0000285400000000, 0.0000000000000000, -0.0006644400000000 ] - [ -0.0000533500000000, -0.0001338500000000, -0.0003882800000000 ] - [ -0.0000533500000000, 0.0001338500000000, -0.0003882800000000 ] - [ -0.0042263000000000, 0.0000000000000000, 0.0028126700000000 ] - [ 0.0089481700000000, 0.0000000000000000, 0.0022362200000000 ] - [ 0.0002534300000000, -0.0019768700000000, -0.0003787100000000 ] - [ 0.0002534300000000, 0.0019768700000000, -0.0003787100000000 ] - [ 0.0037607000000000, -0.0020301200000000, -0.0015990800000000 ] - [ -0.0018099100000000, 0.0008236800000000, 0.0000943000000000 ] - [ -0.0006416700000000, 0.0010742900000000, -0.0009790600000000 ] - [ -0.0003882200000000, -0.0016844000000000, 0.0018977700000000 ] - [ 0.0003078700000000, 0.0000040100000000, -0.0003486000000000 ] - [ -0.0001771800000000, 0.0002417200000000, -0.0005783900000000 ] - [ -0.0000661400000000, 0.0001663000000000, -0.0003788900000000 ] - [ 0.0001026900000000, -0.0000716600000000, -0.0004795000000000 ] - [ 0.0075353600000000, 0.0012357600000000, -0.0020018400000000 ] - [ -0.0036443100000000, 0.0024920100000000, -0.0009226300000000 ] - [ -0.0019988900000000, 0.0013818600000000, -0.0000937800000000 ] - [ 0.0020652300000000, -0.0034570000000000, -0.0020907100000000 ] - [ -0.0554444900000000, 0.0000000000000000, -0.0000089600000000 ] - [ 0.0059773300000000, 0.0000000000000000, 0.0001339600000000 ] - [ 0.0009225600000000, -0.0029181200000000, -0.0000648900000000 ] - [ 0.0009225600000000, 0.0029181200000000, -0.0000648900000000 ] - [ -0.0016608700000000, 0.0000000000000000, 0.0000007600000000 ] - [ 0.0015795400000000, 0.0000000000000000, 0.0003371500000000 ] - [ 0.0001530900000000, -0.0008266200000000, -0.0001636000000000 ] - [ 0.0001530900000000, 0.0008266200000000, -0.0001636000000000 ] - [ -0.0016594000000000, 0.0000000000000000, 0.0000000200000000 ] - [ 0.0015808000000000, 0.0000000000000000, 0.0003283200000000 ] - [ 0.0001507000000000, -0.0008235500000000, -0.0001649700000000 ] - [ 0.0001507000000000, 0.0008235500000000, -0.0001649700000000 ] - [ -0.0088524100000000, -0.0023393500000000, -0.0017635000000000 ] - [ 0.0031314100000000, 0.0011401800000000, 0.0000006300000000 ] - [ 0.0054033600000000, -0.0113188200000000, 0.0089935300000000 ] - [ 0.0060720700000000, 0.0054787000000000, -0.0071841500000000 ] - [ -0.0004414100000000, -0.0000009800000000, -0.0000547800000000 ] - [ 0.0004636800000000, -0.0000001900000000, 0.0000020100000000 ] - [ -0.0000145500000000, -0.0002475300000000, 0.0000296900000000 ] - [ -0.0000133300000000, 0.0002456500000000, 0.0000300700000000 ] - [ -0.0088172100000000, 0.0023026500000000, -0.0017341100000000 ] - [ 0.0031306500000000, -0.0011229000000000, 0.0000014200000000 ] - [ 0.0060260500000000, -0.0055459000000000, -0.0072318700000000 ] - [ 0.0053791400000000, 0.0112698600000000, 0.0089288400000000 ] - [ 0.0054033600000000, 0.0113188200000000, 0.0089935300000000 ] - [ 0.0060720700000000, -0.0054787000000000, -0.0071841500000000 ] - [ 0.0031314100000000, -0.0011401800000000, 0.0000006300000000 ] - [ -0.0088524100000000, 0.0023393500000000, -0.0017635000000000 ] - [ -0.0000145500000000, 0.0002475300000000, 0.0000296900000000 ] - [ -0.0000133300000000, -0.0002456500000000, 0.0000300700000000 ] - [ 0.0004636800000000, 0.0000001900000000, 0.0000020100000000 ] - [ -0.0004414100000000, 0.0000009800000000, -0.0000547800000000 ] - [ 0.0060260500000000, 0.0055459000000000, -0.0072318700000000 ] - [ 0.0053791400000000, -0.0112698600000000, 0.0089288400000000 ] - [ 0.0031306500000000, 0.0011229000000000, 0.0000014200000000 ] - [ -0.0088172100000000, -0.0023026500000000, -0.0017341100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020394200000000, -0.0035323800000000, 0.0022994100000000 ] - [ 0.0014793000000000, -0.0015694500000000, 0.0019986900000000 ] - [ -0.0020988400000000, 0.0004963900000000, 0.0019986900000000 ] - [ -0.0019172200000000, -0.0033207300000000, 0.0068440300000000 ] - [ 0.0002090000000000, 0.0003619900000000, -0.0014145400000000 ] - [ 0.0002790100000000, 0.0003310300000000, -0.0011922500000000 ] - [ 0.0001471700000000, 0.0004071400000000, -0.0011922500000000 ] - [ 0.0003071900000000, 0.0005320700000000, -0.0015754800000000 ] - [ 0.0013168200000000, 0.0022808000000000, -0.0027166500000000 ] - [ -0.0005894600000000, 0.0004688800000000, -0.0000693000000000 ] - [ 0.0007007900000000, -0.0002760500000000, -0.0000693000000000 ] - [ -0.0010671000000000, -0.0018482600000000, -0.0016865400000000 ] - [ -0.0019172200000000, 0.0033207300000000, 0.0068440300000000 ] - [ -0.0020988400000000, -0.0004963900000000, 0.0019986900000000 ] - [ -0.0020394200000000, 0.0035323800000000, 0.0022994100000000 ] - [ 0.0014793000000000, 0.0015694500000000, 0.0019986900000000 ] - [ 0.0003071900000000, -0.0005320700000000, -0.0015754800000000 ] - [ 0.0001471700000000, -0.0004071400000000, -0.0011922500000000 ] - [ 0.0002090000000000, -0.0003619900000000, -0.0014145400000000 ] - [ 0.0002790100000000, -0.0003310300000000, -0.0011922500000000 ] - [ -0.0010671000000000, 0.0018482600000000, -0.0016865400000000 ] - [ 0.0007007900000000, 0.0002760500000000, -0.0000693000000000 ] - [ 0.0013168200000000, -0.0022808000000000, -0.0027166500000000 ] - [ -0.0005894600000000, -0.0004688800000000, -0.0000693000000000 ] - [ 0.0038344500000000, 0.0000000000000000, 0.0068440300000000 ] - [ 0.0040788500000000, 0.0000000000000000, 0.0022994100000000 ] - [ 0.0006195300000000, -0.0020658400000000, 0.0019986900000000 ] - [ 0.0006195300000000, 0.0020658400000000, 0.0019986900000000 ] - [ -0.0006143800000000, 0.0000000000000000, -0.0015754800000000 ] - [ -0.0004179900000000, 0.0000000000000000, -0.0014145400000000 ] - [ -0.0004261800000000, -0.0000761100000000, -0.0011922500000000 ] - [ -0.0004261800000000, 0.0000761100000000, -0.0011922500000000 ] - [ 0.0021341900000000, 0.0000000000000000, -0.0016865400000000 ] - [ -0.0026336400000000, 0.0000000000000000, -0.0027166500000000 ] - [ -0.0001113300000000, 0.0007449300000000, -0.0000693000000000 ] - [ -0.0001113300000000, -0.0007449300000000, -0.0000693000000000 ] - [ 0.0013919900000000, -0.0024109900000000, -0.0036153700000000 ] - [ -0.0005150900000000, -0.0006038400000000, -0.0009826800000000 ] - [ -0.0010010500000000, 0.0017338700000000, -0.0026071400000000 ] - [ 0.0007804800000000, 0.0001441600000000, -0.0009826800000000 ] - [ 0.0003037700000000, -0.0005261400000000, -0.0023182100000000 ] - [ 0.0003652300000000, -0.0004914500000000, -0.0020761100000000 ] - [ 0.0004048400000000, -0.0007012000000000, -0.0024831400000000 ] - [ 0.0002430000000000, -0.0005620300000000, -0.0020761100000000 ] - [ -0.0019444600000000, 0.0033679000000000, 0.0013547100000000 ] - [ 0.0015752900000000, 0.0014093300000000, 0.0010647000000000 ] - [ -0.0016418800000000, 0.0028438200000000, 0.0056859700000000 ] - [ -0.0020081600000000, -0.0006595800000000, 0.0010647000000000 ] - [ -0.0027839800000000, 0.0000000000000000, -0.0036153700000000 ] - [ 0.0020021000000000, 0.0000000000000000, -0.0026071400000000 ] - [ -0.0002654000000000, -0.0007480000000000, -0.0009826800000000 ] - [ -0.0002654000000000, 0.0007480000000000, -0.0009826800000000 ] - [ -0.0006075400000000, 0.0000000000000000, -0.0023182100000000 ] - [ -0.0008096700000000, 0.0000000000000000, -0.0024831400000000 ] - [ -0.0006082300000000, 0.0000705700000000, -0.0020761100000000 ] - [ -0.0006082300000000, -0.0000705700000000, -0.0020761100000000 ] - [ 0.0038889200000000, 0.0000000000000000, 0.0013547100000000 ] - [ 0.0032837600000000, 0.0000000000000000, 0.0056859700000000 ] - [ 0.0004328700000000, 0.0020689100000000, 0.0010647000000000 ] - [ 0.0004328700000000, -0.0020689100000000, 0.0010647000000000 ] - [ -0.0010010500000000, -0.0017338700000000, -0.0026071400000000 ] - [ 0.0007804800000000, -0.0001441600000000, -0.0009826800000000 ] - [ -0.0005150900000000, 0.0006038400000000, -0.0009826800000000 ] - [ 0.0013919900000000, 0.0024109900000000, -0.0036153700000000 ] - [ 0.0004048400000000, 0.0007012000000000, -0.0024831400000000 ] - [ 0.0002430000000000, 0.0005620300000000, -0.0020761100000000 ] - [ 0.0003652300000000, 0.0004914500000000, -0.0020761100000000 ] - [ 0.0003037700000000, 0.0005261400000000, -0.0023182100000000 ] - [ -0.0016418800000000, -0.0028438200000000, 0.0056859700000000 ] - [ -0.0020081600000000, 0.0006595800000000, 0.0010647000000000 ] - [ 0.0015752900000000, -0.0014093300000000, 0.0010647000000000 ] - [ -0.0019444600000000, -0.0033679000000000, 0.0013547100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0717180200000000 ] - [ 0.0001331200000000, 0.0000000000000000, -0.0075766100000000 ] - [ -0.0000665600000000, 0.0001152800000000, -0.0075766100000000 ] - [ -0.0000665600000000, -0.0001152800000000, -0.0075766100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055687100000000 ] - [ 0.0003295600000000, 0.0000000000000000, 0.0032620400000000 ] - [ -0.0001647800000000, 0.0002854100000000, 0.0032620400000000 ] - [ -0.0001647800000000, -0.0002854100000000, 0.0032620400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055433700000000 ] - [ 0.0003312900000000, 0.0000000000000000, 0.0032591400000000 ] - [ -0.0001656500000000, 0.0002869100000000, 0.0032591400000000 ] - [ -0.0001656500000000, -0.0002869100000000, 0.0032591400000000 ] - [ 0.0028005200000000, 0.0107608800000000, 0.0041539300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000810700000000 ] - [ 0.0079189300000000, -0.0078057600000000, 0.0041539300000000 ] - [ -0.0107194600000000, -0.0029551100000000, 0.0041539300000000 ] - [ 0.0000440800000000, 0.0000017700000000, 0.0036610900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032253400000000 ] - [ -0.0000205000000000, -0.0000390600000000, 0.0036610900000000 ] - [ -0.0000235700000000, 0.0000372800000000, 0.0036610900000000 ] - [ 0.0028194800000000, -0.0107098100000000, 0.0041628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000715600000000 ] - [ -0.0106847100000000, 0.0029131700000000, 0.0041628800000000 ] - [ 0.0078652300000000, 0.0077966400000000, 0.0041628800000000 ] - [ 0.0079189300000000, 0.0078057600000000, 0.0041539300000000 ] - [ -0.0107194600000000, 0.0029551100000000, 0.0041539300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000810700000000 ] - [ 0.0028005200000000, -0.0107608800000000, 0.0041539300000000 ] - [ -0.0000205000000000, 0.0000390600000000, 0.0036610900000000 ] - [ -0.0000235700000000, -0.0000372800000000, 0.0036610900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032253400000000 ] - [ 0.0000440800000000, -0.0000017700000000, 0.0036610900000000 ] - [ -0.0106847100000000, -0.0029131700000000, 0.0041628800000000 ] - [ 0.0078652300000000, -0.0077966400000000, 0.0041628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000715600000000 ] - [ 0.0028194800000000, 0.0107098100000000, 0.0041628800000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0786470100000000, -0.0026806900000000, -0.0457003800000000 ] - [ -0.0150492800000000, 0.0013743100000000, -0.0024566900000000 ] - [ -0.0031898100000000, 0.0056372800000000, 0.0004725200000000 ] - [ 0.0017253100000000, -0.0034353500000000, 0.0006301600000000 ] - [ 0.0007910300000000, 0.0001664300000000, -0.0027359100000000 ] - [ -0.0020944900000000, -0.0007053700000000, 0.0029273900000000 ] - [ -0.0001557700000000, 0.0003409100000000, 0.0003842400000000 ] - [ 0.0004606200000000, 0.0002473300000000, -0.0000596900000000 ] - [ 0.0002361500000000, -0.0003464900000000, 0.0009444800000000 ] - [ -0.0005411200000000, 0.0000995400000000, 0.0001012700000000 ] - [ -0.0000817700000000, 0.0003477000000000, 0.0002360400000000 ] - [ 0.0000392300000000, -0.0005499900000000, 0.0006195400000000 ] - [ 0.0444665900000000, 0.0234257000000000, 0.0181528500000000 ] - [ -0.0135891200000000, 0.0010730200000000, 0.0018840100000000 ] - [ -0.0007372800000000, 0.0035820800000000, 0.0012185900000000 ] - [ 0.0021456600000000, -0.0042140500000000, 0.0015766500000000 ] - [ 0.0022140100000000, -0.0005843400000000, 0.0026928800000000 ] - [ -0.0014332100000000, -0.0001212900000000, -0.0002769000000000 ] - [ -0.0008540100000000, 0.0017903500000000, 0.0016749900000000 ] - [ 0.0002329900000000, -0.0009778700000000, -0.0006065200000000 ] - [ 0.0010047200000000, -0.0002187700000000, -0.0001838300000000 ] - [ -0.0007413700000000, 0.0004161100000000, 0.0011077900000000 ] - [ -0.0001433100000000, 0.0001327300000000, 0.0002346500000000 ] - [ 0.0000374900000000, -0.0001991600000000, 0.0004722200000000 ] - [ -0.0014166100000000, 0.0134813000000000, 0.0022126300000000 ] - [ -0.0041990100000000, -0.0056728600000000, -0.0009726600000000 ] - [ 0.0378480800000000, -0.0163659000000000, 0.0265022200000000 ] - [ -0.0053143000000000, -0.0020655200000000, -0.0004459100000000 ] - [ -0.0004260000000000, 0.0011701700000000, -0.0009982100000000 ] - [ -0.0001410200000000, -0.0009953600000000, 0.0012051800000000 ] - [ 0.0024218600000000, 0.0010266900000000, 0.0013813200000000 ] - [ -0.0012627900000000, -0.0001203500000000, -0.0002839900000000 ] - [ 0.0002104600000000, 0.0004522800000000, 0.0007594500000000 ] - [ -0.0002708600000000, -0.0001857600000000, -0.0000159800000000 ] - [ 0.0007021700000000, 0.0003799200000000, 0.0005426700000000 ] - [ -0.0004340500000000, -0.0003672600000000, 0.0004752100000000 ] - [ 0.0741176200000000, 0.0020683800000000, -0.0431569400000000 ] - [ -0.0150479100000000, -0.0014682000000000, -0.0033482900000000 ] - [ 0.0018022800000000, 0.0032841800000000, -0.0002823400000000 ] - [ -0.0030918900000000, -0.0057277400000000, -0.0004288200000000 ] - [ 0.0003100300000000, 0.0002176600000000, 0.0000727400000000 ] - [ -0.0004594500000000, -0.0002362200000000, -0.0007896200000000 ] - [ 0.0001219000000000, 0.0004086700000000, -0.0002661700000000 ] - [ -0.0000094600000000, -0.0004769000000000, -0.0006383000000000 ] - [ 0.0008740700000000, -0.0003231900000000, -0.0036353800000000 ] - [ -0.0019998700000000, 0.0005548100000000, 0.0020281900000000 ] - [ 0.0005490700000000, -0.0004022900000000, -0.0009583600000000 ] - [ -0.0000682900000000, -0.0004851000000000, -0.0005212100000000 ] - [ -0.0043393300000000, 0.0056939200000000, -0.0018770600000000 ] - [ -0.0015523400000000, -0.0134652900000000, 0.0013472400000000 ] - [ 0.0377051400000000, 0.0168300900000000, 0.0259841100000000 ] - [ -0.0054772200000000, 0.0020433200000000, -0.0013733600000000 ] - [ -0.0004291000000000, 0.0001826200000000, -0.0009129100000000 ] - [ 0.0000508700000000, -0.0004534200000000, -0.0001317300000000 ] - [ 0.0005496700000000, -0.0003791000000000, -0.0003221500000000 ] - [ -0.0005864800000000, 0.0003682200000000, -0.0004002800000000 ] - [ -0.0003063200000000, 0.0009991200000000, 0.0003204500000000 ] - [ -0.0006027700000000, -0.0011655400000000, -0.0018887700000000 ] - [ 0.0022531700000000, -0.0010246400000000, 0.0004714800000000 ] - [ -0.0014360700000000, 0.0001209000000000, -0.0011851200000000 ] - [ 0.0450106500000000, -0.0244496200000000, 0.0181624300000000 ] - [ -0.0135444700000000, -0.0009169800000000, 0.0009664600000000 ] - [ 0.0021663500000000, 0.0043420600000000, 0.0007108600000000 ] - [ -0.0006548300000000, -0.0034626300000000, 0.0003174600000000 ] - [ 0.0010789800000000, 0.0003519900000000, -0.0010662400000000 ] - [ -0.0006611700000000, -0.0002833500000000, 0.0002187400000000 ] - [ 0.0001128600000000, 0.0003236400000000, -0.0003959700000000 ] - [ -0.0000692900000000, -0.0000056400000000, -0.0006432400000000 ] - [ 0.0023035400000000, 0.0007361700000000, 0.0017981500000000 ] - [ -0.0013514200000000, 0.0002703100000000, -0.0011613400000000 ] - [ 0.0003198000000000, 0.0011392500000000, -0.0015136100000000 ] - [ -0.0007687100000000, -0.0016400600000000, 0.0007751600000000 ] - [ -0.0088407500000000, 0.0030875100000000, 0.0028160800000000 ] - [ 0.0031322500000000, -0.0011371100000000, -0.0000026300000000 ] - [ 0.0053934300000000, -0.0058670400000000, 0.0078663500000000 ] - [ 0.0060527200000000, 0.0109233400000000, -0.0107272900000000 ] - [ -0.0088295000000000, -0.0030719300000000, 0.0028023200000000 ] - [ 0.0031306000000000, 0.0011209600000000, 0.0000022300000000 ] - [ 0.0060397600000000, -0.0109033000000000, -0.0106784200000000 ] - [ 0.0053872600000000, 0.0059166100000000, 0.0079182000000000 ] - [ -0.0004426300000000, 0.0000012000000000, 0.0000448100000000 ] - [ 0.0004635900000000, 0.0000023700000000, -0.0000005300000000 ] - [ -0.0000117700000000, -0.0002466700000000, -0.0000221600000000 ] - [ -0.0000125000000000, 0.0002510800000000, -0.0000193400000000 ] - [ -0.4084914000000000, 0.0019417600000000, 0.0000549500000000 ] - [ 0.0275891300000000, 0.0000070600000000, -0.0029813400000000 ] - [ 0.0051779300000000, -0.0129517300000000, 0.0014899700000000 ] - [ 0.0051593500000000, 0.0129320400000000, 0.0014754900000000 ] - [ -0.0044162100000000, -0.0001818300000000, -0.0000019100000000 ] - [ 0.0033432100000000, -0.0001298600000000, -0.0003235000000000 ] - [ -0.0000479400000000, -0.0020854500000000, 0.0004037500000000 ] - [ -0.0000407100000000, 0.0018236500000000, -0.0000762400000000 ] - [ -0.0044128600000000, 0.0001847600000000, 0.0000059000000000 ] - [ 0.0033428800000000, 0.0001296500000000, -0.0003296200000000 ] - [ -0.0000469500000000, -0.0018302400000000, -0.0000708800000000 ] - [ -0.0000378100000000, 0.0020858800000000, 0.0004082100000000 ] - [ 0.0728303400000000, -0.0562205900000000, 0.0089755400000000 ] - [ 0.0720167200000000, 0.0554086900000000, 0.0089706300000000 ] - [ -0.0242428500000000, -0.0001269000000000, -0.0179586200000000 ] - [ 0.0002804100000000, 0.0000235100000000, -0.0000063200000000 ] - [ 0.0011213000000000, -0.0007042200000000, 0.0024117400000000 ] - [ 0.0001287900000000, 0.0012849500000000, -0.0027821300000000 ] - [ -0.0010963300000000, -0.0005817700000000, 0.0003699300000000 ] - [ 0.0011251500000000, 0.0000022800000000, 0.0000027100000000 ] - [ 0.0001276300000000, -0.0012780100000000, -0.0027806000000000 ] - [ 0.0011245200000000, 0.0007038400000000, 0.0024135500000000 ] - [ -0.0010967200000000, 0.0005740000000000, 0.0003798600000000 ] - [ 0.0011221500000000, 0.0000046400000000, 0.0000007600000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0381991400000000, -0.0077825000000000, 0.0606941200000000 ] - [ -0.0024206200000000, 0.0002595300000000, 0.0080847300000000 ] - [ -0.0023105600000000, 0.0052537600000000, 0.0036067000000000 ] - [ -0.0000607700000000, -0.0019556100000000, 0.0033275500000000 ] - [ -0.0014978800000000, 0.0012609900000000, -0.0035247300000000 ] - [ 0.0013393500000000, 0.0001734300000000, -0.0009881400000000 ] - [ 0.0002647100000000, -0.0004297500000000, -0.0001206000000000 ] - [ 0.0001656400000000, 0.0006993700000000, -0.0004539800000000 ] - [ 0.0008334200000000, 0.0005477800000000, -0.0020376200000000 ] - [ -0.0005294200000000, 0.0004295600000000, -0.0011465000000000 ] - [ 0.0002490700000000, 0.0005285600000000, -0.0010638600000000 ] - [ 0.0003255400000000, 0.0001686300000000, -0.0009238600000000 ] - [ 0.0123597200000000, 0.0369726800000000, 0.0606941200000000 ] - [ 0.0057051700000000, -0.0006258800000000, 0.0036067000000000 ] - [ -0.0016632300000000, 0.0010304400000000, 0.0033275500000000 ] - [ 0.0014350700000000, 0.0019665500000000, 0.0080847300000000 ] - [ 0.0018409900000000, 0.0006667100000000, -0.0035247300000000 ] - [ -0.0005045300000000, -0.0000143700000000, -0.0001206000000000 ] - [ 0.0005228500000000, -0.0004931300000000, -0.0004539800000000 ] - [ -0.0005194800000000, -0.0012466200000000, -0.0009881400000000 ] - [ 0.0000576800000000, -0.0009956500000000, -0.0020376200000000 ] - [ 0.0003332200000000, -0.0004799800000000, -0.0010638600000000 ] - [ -0.0000167300000000, -0.0003662400000000, -0.0009238600000000 ] - [ 0.0006367200000000, 0.0002437100000000, -0.0011465000000000 ] - [ 0.0009855500000000, -0.0022260800000000, 0.0080847300000000 ] - [ -0.0033946100000000, -0.0046278800000000, 0.0036067000000000 ] - [ 0.0258394200000000, -0.0291901700000000, 0.0606941200000000 ] - [ 0.0017240000000000, 0.0009251800000000, 0.0033275500000000 ] - [ -0.0008198700000000, 0.0010731900000000, -0.0009881400000000 ] - [ 0.0002398200000000, 0.0004441200000000, -0.0001206000000000 ] - [ -0.0003431100000000, -0.0019277000000000, -0.0035247300000000 ] - [ -0.0006884900000000, -0.0002062400000000, -0.0004539800000000 ] - [ -0.0001073000000000, -0.0006732700000000, -0.0011465000000000 ] - [ -0.0005822800000000, -0.0000485800000000, -0.0010638600000000 ] - [ -0.0008911000000000, 0.0004478700000000, -0.0020376200000000 ] - [ -0.0003088100000000, 0.0001976100000000, -0.0009238600000000 ] - [ -0.0400391000000000, 0.0075108600000000, 0.0606569000000000 ] - [ -0.0023223800000000, -0.0003714000000000, 0.0072153000000000 ] - [ 0.0000163100000000, 0.0018012700000000, 0.0024077900000000 ] - [ -0.0022261600000000, -0.0053634800000000, 0.0027139000000000 ] - [ 0.0009266100000000, -0.0006968400000000, -0.0029369700000000 ] - [ -0.0004591800000000, -0.0005682500000000, -0.0020347500000000 ] - [ 0.0004126200000000, -0.0003168300000000, -0.0018230100000000 ] - [ 0.0003344300000000, -0.0006782900000000, -0.0019628700000000 ] - [ -0.0013794100000000, -0.0014043100000000, -0.0044048300000000 ] - [ 0.0014283000000000, -0.0003448800000000, -0.0019239600000000 ] - [ 0.0002591300000000, -0.0008569700000000, -0.0013746900000000 ] - [ 0.0003589500000000, 0.0002567600000000, -0.0010438300000000 ] - [ -0.0035318300000000, 0.0046096500000000, 0.0027139000000000 ] - [ 0.0008395500000000, 0.0021969400000000, 0.0072153000000000 ] - [ 0.0265241500000000, 0.0309194400000000, 0.0606569000000000 ] - [ 0.0015517900000000, -0.0009147600000000, 0.0024077900000000 ] - [ -0.0007546300000000, 0.0000495200000000, -0.0019628700000000 ] - [ -0.0002625300000000, 0.0006817900000000, -0.0020347500000000 ] - [ -0.0010667900000000, -0.0004540500000000, -0.0029369700000000 ] - [ -0.0004806900000000, -0.0001989200000000, -0.0018230100000000 ] - [ 0.0000428900000000, -0.0004392400000000, -0.0010438300000000 ] - [ -0.0010128200000000, -0.0010645100000000, -0.0019239600000000 ] - [ -0.0005264600000000, 0.0018967600000000, -0.0044048300000000 ] - [ -0.0008717200000000, 0.0002040800000000, -0.0013746900000000 ] - [ 0.0135149500000000, -0.0384303100000000, 0.0606569000000000 ] - [ 0.0057579900000000, 0.0007538300000000, 0.0027139000000000 ] - [ 0.0014828300000000, -0.0018255400000000, 0.0072153000000000 ] - [ -0.0015681000000000, -0.0008865100000000, 0.0024077900000000 ] - [ 0.0001401700000000, 0.0011508900000000, -0.0029369700000000 ] - [ 0.0004202000000000, 0.0006287700000000, -0.0019628700000000 ] - [ 0.0007217100000000, -0.0001135400000000, -0.0020347500000000 ] - [ 0.0000680800000000, 0.0005157500000000, -0.0018230100000000 ] - [ 0.0019058700000000, -0.0004924500000000, -0.0044048300000000 ] - [ -0.0004018400000000, 0.0001824700000000, -0.0010438300000000 ] - [ -0.0004154800000000, 0.0014093900000000, -0.0019239600000000 ] - [ 0.0006126000000000, 0.0006529000000000, -0.0013746900000000 ] - [ -0.0017569900000000, 0.0093027500000000, 0.0041705900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000586800000000 ] - [ 0.0089349100000000, -0.0031297800000000, 0.0041705900000000 ] - [ -0.0071779200000000, -0.0061729700000000, 0.0041705900000000 ] - [ -0.0017421800000000, -0.0093676500000000, 0.0041480200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000886400000000 ] - [ -0.0072415300000000, 0.0061926000000000, 0.0041480200000000 ] - [ 0.0089837200000000, 0.0031750500000000, 0.0041480200000000 ] - [ -0.0000574500000000, -0.0000036600000000, 0.0036585200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032245100000000 ] - [ 0.0000255600000000, 0.0000515800000000, 0.0036585200000000 ] - [ 0.0000318900000000, -0.0000479200000000, 0.0036585200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2873071400000000 ] - [ -0.0029748700000000, -0.0000049300000000, -0.0103189100000000 ] - [ 0.0014917100000000, -0.0025738400000000, -0.0103189100000000 ] - [ 0.0014831600000000, 0.0025787800000000, -0.0103189100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0079461100000000 ] - [ -0.0003270600000000, 0.0002793300000000, 0.0022991400000000 ] - [ -0.0000783800000000, -0.0004229000000000, 0.0022991400000000 ] - [ 0.0004054300000000, 0.0001435800000000, 0.0022991400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078891600000000 ] - [ -0.0003303300000000, -0.0002756700000000, 0.0023133300000000 ] - [ 0.0004039000000000, -0.0001482400000000, 0.0023133300000000 ] - [ -0.0000735700000000, 0.0004239100000000, 0.0023133300000000 ] - [ 0.0089227300000000, 0.0155788300000000, -0.0445081700000000 ] - [ 0.0090302900000000, -0.0155167300000000, -0.0445081700000000 ] - [ -0.0179530300000000, -0.0000621000000000, -0.0445081700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070430500000000 ] - [ 0.0024249700000000, -0.0018367400000000, 0.0038785800000000 ] - [ -0.0028031400000000, -0.0011817100000000, 0.0038785800000000 ] - [ 0.0003781800000000, 0.0030184500000000, 0.0038785800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020170600000000 ] - [ -0.0027635400000000, 0.0011724400000000, 0.0038800500000000 ] - [ 0.0023971300000000, 0.0018070800000000, 0.0038800500000000 ] - [ 0.0003664100000000, -0.0029795100000000, 0.0038800500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020288500000000 ]