element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_2fgh_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.341729', '0.39545162', '0.43632765', '0.28420802', '0.72413643', '0.18764467', '0.67474924', '0.78935612', '0.22947111', '0.62867751'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.43632765 0. 0. ] [0.28420802 0. 0. ] [0.22413643 0. 0.5 ] [0.50429848 0.49570152 0.68334619] [0.68030286 0.75981213 0.54916825]] spacegroup = 166 cell = [[18.3417, 0, 0], [-9.17085, 15.884378148593, 0], [0, 0, 7.2533]] ========================================= Step Time Energy fmax BFGS: 0 11:33:18 -722.467254 3.1010 BFGS: 1 11:33:19 -728.094495 1.2030 BFGS: 2 11:33:20 -728.837057 0.6780 BFGS: 3 11:33:20 -729.372600 0.8080 BFGS: 4 11:33:21 -729.643203 0.8079 BFGS: 5 11:33:21 -730.056385 0.7574 BFGS: 6 11:33:22 -730.307952 0.7113 BFGS: 7 11:33:22 -730.473974 0.6836 BFGS: 8 11:33:22 -730.584492 0.6810 BFGS: 9 11:33:22 -730.654164 0.6980 BFGS: 10 11:33:23 -730.721271 0.7243 BFGS: 11 11:33:23 -730.784587 0.7432 BFGS: 12 11:33:23 -730.846668 0.7532 BFGS: 13 11:33:24 -730.908713 0.7574 BFGS: 14 11:33:24 -730.970864 0.7579 BFGS: 15 11:33:24 -731.033226 0.7561 BFGS: 16 11:33:25 -731.095874 0.7528 BFGS: 17 11:33:25 -731.158836 0.7483 BFGS: 18 11:33:25 -731.222097 0.7430 BFGS: 19 11:33:25 -731.285616 0.7372 BFGS: 20 11:33:26 -731.349338 0.7308 BFGS: 21 11:33:26 -731.413203 0.7241 BFGS: 22 11:33:26 -731.477144 0.7171 BFGS: 23 11:33:26 -731.541098 0.7099 BFGS: 24 11:33:26 -731.605001 0.7024 BFGS: 25 11:33:26 -731.668792 0.6948 BFGS: 26 11:33:27 -731.732414 0.6871 BFGS: 27 11:33:27 -731.795811 0.6792 BFGS: 28 11:33:27 -731.858930 0.6713 BFGS: 29 11:33:27 -731.921723 0.6633 BFGS: 30 11:33:27 -731.984145 0.6553 BFGS: 31 11:33:28 -732.046161 0.6474 BFGS: 32 11:33:28 -732.107704 0.6396 BFGS: 33 11:33:28 -732.168765 0.6318 BFGS: 34 11:33:28 -732.229317 0.6239 BFGS: 35 11:33:28 -732.289336 0.6161 BFGS: 36 11:33:28 -732.348796 0.6082 BFGS: 37 11:33:28 -732.407674 0.6004 BFGS: 38 11:33:29 -732.465950 0.5926 BFGS: 39 11:33:29 -732.523607 0.5848 BFGS: 40 11:33:29 -732.580628 0.5771 BFGS: 41 11:33:29 -732.637000 0.5694 BFGS: 42 11:33:29 -732.692711 0.5617 BFGS: 43 11:33:29 -732.747751 0.5541 BFGS: 44 11:33:30 -732.802111 0.5465 BFGS: 45 11:33:30 -732.855784 0.5389 BFGS: 46 11:33:30 -732.908765 0.5314 BFGS: 47 11:33:30 -732.961049 0.5239 BFGS: 48 11:33:30 -733.012633 0.5165 BFGS: 49 11:33:31 -733.063513 0.5091 BFGS: 50 11:33:31 -733.113690 0.5018 BFGS: 51 11:33:31 -733.163161 0.4945 BFGS: 52 11:33:31 -733.211927 0.4873 BFGS: 53 11:33:31 -733.259989 0.4801 BFGS: 54 11:33:31 -733.307348 0.4730 BFGS: 55 11:33:32 -733.354006 0.4659 BFGS: 56 11:33:32 -733.399965 0.4589 BFGS: 57 11:33:32 -733.445227 0.4519 BFGS: 58 11:33:32 -733.489796 0.4450 BFGS: 59 11:33:32 -733.533676 0.4382 BFGS: 60 11:33:32 -733.576869 0.4314 BFGS: 61 11:33:33 -733.619381 0.4246 BFGS: 62 11:33:33 -733.661214 0.4179 BFGS: 63 11:33:33 -733.702374 0.4113 BFGS: 64 11:33:33 -733.742866 0.4047 BFGS: 65 11:33:33 -733.782693 0.3981 BFGS: 66 11:33:33 -733.821861 0.3916 BFGS: 67 11:33:33 -733.860374 0.3852 BFGS: 68 11:33:33 -733.898239 0.3788 BFGS: 69 11:33:33 -733.935459 0.3725 BFGS: 70 11:33:34 -733.972042 0.3662 BFGS: 71 11:33:34 -734.007990 0.3600 BFGS: 72 11:33:34 -734.043311 0.3538 BFGS: 73 11:33:34 -734.078010 0.3477 BFGS: 74 11:33:34 -734.112092 0.3417 BFGS: 75 11:33:34 -734.145562 0.3357 BFGS: 76 11:33:34 -734.178427 0.3297 BFGS: 77 11:33:34 -734.210691 0.3238 BFGS: 78 11:33:34 -734.242361 0.3180 BFGS: 79 11:33:35 -734.273441 0.3122 BFGS: 80 11:33:35 -734.303938 0.3064 BFGS: 81 11:33:35 -734.333857 0.3007 BFGS: 82 11:33:35 -734.363204 0.2951 BFGS: 83 11:33:35 -734.391984 0.2895 BFGS: 84 11:33:35 -734.420202 0.2839 BFGS: 85 11:33:35 -734.447865 0.2784 BFGS: 86 11:33:35 -734.474978 0.2730 BFGS: 87 11:33:35 -734.501546 0.2676 BFGS: 88 11:33:35 -734.527575 0.2623 BFGS: 89 11:33:35 -734.553071 0.2570 BFGS: 90 11:33:35 -734.578038 0.2517 BFGS: 91 11:33:36 -734.602482 0.2465 BFGS: 92 11:33:36 -734.626409 0.2414 BFGS: 93 11:33:36 -734.649823 0.2363 BFGS: 94 11:33:36 -734.672731 0.2313 BFGS: 95 11:33:36 -734.695138 0.2263 BFGS: 96 11:33:36 -734.717048 0.2213 BFGS: 97 11:33:36 -734.738467 0.2164 BFGS: 98 11:33:36 -734.759401 0.2116 BFGS: 99 11:33:36 -734.779854 0.2068 BFGS: 100 11:33:36 -734.799832 0.2020 BFGS: 101 11:33:37 -734.819339 0.1973 BFGS: 102 11:33:37 -734.838381 0.1926 BFGS: 103 11:33:37 -734.856963 0.1880 BFGS: 104 11:33:37 -734.875090 0.1834 BFGS: 105 11:33:37 -734.892767 0.1789 BFGS: 106 11:33:37 -734.909999 0.1744 BFGS: 107 11:33:37 -734.926790 0.1700 BFGS: 108 11:33:37 -734.943146 0.1656 BFGS: 109 11:33:37 -734.959071 0.1613 BFGS: 110 11:33:37 -734.974570 0.1570 BFGS: 111 11:33:37 -734.989648 0.1527 BFGS: 112 11:33:38 -735.004314 0.1486 BFGS: 113 11:33:38 -735.018565 0.1446 BFGS: 114 11:33:38 -735.032413 0.1406 BFGS: 115 11:33:38 -735.045865 0.1366 BFGS: 116 11:33:38 -735.058927 0.1327 BFGS: 117 11:33:38 -735.071606 0.1289 BFGS: 118 11:33:38 -735.083906 0.1251 BFGS: 119 11:33:38 -735.095832 0.1213 BFGS: 120 11:33:38 -735.107390 0.1176 BFGS: 121 11:33:39 -735.118583 0.1139 BFGS: 122 11:33:39 -735.129416 0.1102 BFGS: 123 11:33:39 -735.139895 0.1066 BFGS: 124 11:33:39 -735.150024 0.1031 BFGS: 125 11:33:39 -735.159807 0.0996 BFGS: 126 11:33:39 -735.169251 0.0962 BFGS: 127 11:33:39 -735.178377 0.0930 BFGS: 128 11:33:40 -735.187192 0.0898 BFGS: 129 11:33:40 -735.195705 0.0867 BFGS: 130 11:33:40 -735.203918 0.0837 BFGS: 131 11:33:40 -735.211837 0.0807 BFGS: 132 11:33:41 -735.219465 0.0777 BFGS: 133 11:33:41 -735.226808 0.0748 BFGS: 134 11:33:41 -735.233886 0.0721 BFGS: 135 11:33:41 -735.240716 0.0696 BFGS: 136 11:33:41 -735.247310 0.0671 BFGS: 137 11:33:42 -735.253676 0.0648 BFGS: 138 11:33:42 -735.259818 0.0624 BFGS: 139 11:33:42 -735.265742 0.0601 BFGS: 140 11:33:42 -735.271452 0.0579 BFGS: 141 11:33:42 -735.276952 0.0557 BFGS: 142 11:33:43 -735.282248 0.0536 BFGS: 143 11:33:43 -735.287343 0.0515 BFGS: 144 11:33:43 -735.292241 0.0495 BFGS: 145 11:33:43 -735.296948 0.0475 BFGS: 146 11:33:44 -735.301465 0.0456 BFGS: 147 11:33:44 -735.305799 0.0437 BFGS: 148 11:33:44 -735.309951 0.0418 BFGS: 149 11:33:44 -735.313926 0.0400 BFGS: 150 11:33:44 -735.317728 0.0382 BFGS: 151 11:33:45 -735.321361 0.0365 BFGS: 152 11:33:45 -735.324838 0.0348 BFGS: 153 11:33:45 -735.328145 0.0330 BFGS: 154 11:33:45 -735.331280 0.0312 BFGS: 155 11:33:45 -735.334246 0.0295 BFGS: 156 11:33:45 -735.337046 0.0278 BFGS: 157 11:33:46 -735.339682 0.0263 BFGS: 158 11:33:46 -735.342167 0.0248 BFGS: 159 11:33:46 -735.344507 0.0234 BFGS: 160 11:33:46 -735.346706 0.0221 BFGS: 161 11:33:46 -735.348783 0.0208 BFGS: 162 11:33:46 -735.350748 0.0196 BFGS: 163 11:33:47 -735.352587 0.0181 BFGS: 164 11:33:47 -735.354279 0.0165 BFGS: 165 11:33:47 -735.355826 0.0150 BFGS: 166 11:33:47 -735.357232 0.0135 BFGS: 167 11:33:47 -735.358498 0.0121 BFGS: 168 11:33:47 -735.359629 0.0107 BFGS: 169 11:33:47 -735.360626 0.0094 BFGS: 170 11:33:48 -735.361493 0.0081 BFGS: 171 11:33:48 -735.362233 0.0068 BFGS: 172 11:33:48 -735.362847 0.0059 BFGS: 173 11:33:48 -735.363339 0.0059 BFGS: 174 11:33:48 -735.363711 0.0059 BFGS: 175 11:33:48 -735.363967 0.0059 BFGS: 176 11:33:49 -735.364109 0.0058 BFGS: 177 11:33:49 -735.364142 0.0056 BFGS: 178 11:33:49 -735.364145 0.0055 BFGS: 179 11:33:49 -735.364157 0.0047 BFGS: 180 11:33:49 -735.364160 0.0045 BFGS: 181 11:33:49 -735.364162 0.0044 BFGS: 182 11:33:50 -735.364163 0.0044 BFGS: 183 11:33:50 -735.364165 0.0045 BFGS: 184 11:33:50 -735.364167 0.0046 BFGS: 185 11:33:50 -735.364172 0.0046 BFGS: 186 11:33:50 -735.364179 0.0044 BFGS: 187 11:33:50 -735.364193 0.0039 BFGS: 188 11:33:51 -735.364216 0.0038 BFGS: 189 11:33:51 -735.364251 0.0058 BFGS: 190 11:33:51 -735.364289 0.0064 BFGS: 191 11:33:51 -735.364316 0.0049 BFGS: 192 11:33:51 -735.364330 0.0037 BFGS: 193 11:33:52 -735.364338 0.0029 BFGS: 194 11:33:52 -735.364343 0.0016 BFGS: 195 11:33:52 -735.364345 0.0006 BFGS: 196 11:33:52 -735.364346 0.0002 BFGS: 197 11:33:52 -735.364346 0.0000 BFGS: 198 11:33:52 -735.364346 0.0000 BFGS: 199 11:33:53 -735.364346 0.0000 BFGS: 200 11:33:53 -735.364346 0.0000 BFGS: 201 11:33:53 -735.364346 0.0000 BFGS: 202 11:33:53 -735.364346 0.0000 BFGS: 203 11:33:53 -735.364346 0.0000 Minimization converged after 203 steps. Maximum force component: 2.3833052406046058e-09 eV/Angstrom Maximum stress component: 6.407571905094267e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.34694047e-01 0.00000000e+00 2.09238472e-32] [8.96456358e-17 4.34694047e-01 8.53364749e-32] [5.65305953e-01 5.65305953e-01 1.22451632e-16] [1.01360714e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.68027381e-01 3.33333333e-01] [2.31972619e-01 8.98639286e-01 3.33333333e-01] [7.68027381e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.01360714e-01 6.66666667e-01] [8.98639286e-01 2.31972619e-01 6.66666667e-01] [5.65305953e-01 1.79567930e-32 0.00000000e+00] [4.48228179e-17 5.65305953e-01 1.22451632e-16] [4.34694047e-01 4.34694047e-01 1.44415573e-31] [2.31972619e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.98639286e-01 3.33333333e-01] [1.01360714e-01 7.68027381e-01 3.33333333e-01] [8.98639286e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 2.31972619e-01 6.66666667e-01] [7.68027381e-01 1.01360714e-01 6.66666667e-01] [2.85464390e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 2.85464390e-01 7.22077864e-32] [7.14535610e-01 7.14535610e-01 1.22451632e-16] [9.52131057e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 6.18797724e-01 3.33333333e-01] [3.81202276e-01 4.78689431e-02 3.33333333e-01] [6.18797724e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.52131057e-01 6.66666667e-01] [4.78689431e-02 3.81202276e-01 6.66666667e-01] [7.14535610e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.14535610e-01 1.22451632e-16] [2.85464390e-01 2.85464390e-01 3.28217211e-32] [3.81202276e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 4.78689431e-02 3.33333333e-01] [9.52131057e-01 6.18797724e-01 3.33333333e-01] [4.78689431e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 3.81202276e-01 6.66666667e-01] [6.18797724e-01 9.52131057e-01 6.66666667e-01] [2.28647039e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 2.28647039e-01 5.00000000e-01] [7.71352961e-01 7.71352961e-01 5.00000000e-01] [8.95313706e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 5.61980372e-01 8.33333333e-01] [4.38019628e-01 1.04686294e-01 8.33333333e-01] [5.61980372e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 8.95313706e-01 1.66666667e-01] [1.04686294e-01 4.38019628e-01 1.66666667e-01] [7.71352961e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 7.71352961e-01 5.00000000e-01] [2.28647039e-01 2.28647039e-01 5.00000000e-01] [4.38019628e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 1.04686294e-01 8.33333333e-01] [8.95313706e-01 5.61980372e-01 8.33333333e-01] [1.04686294e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 4.38019628e-01 1.66666667e-01] [5.61980372e-01 8.95313706e-01 1.66666667e-01] [5.15334623e-01 4.84665377e-01 7.13174995e-01] [5.15334623e-01 3.06692463e-02 7.13174995e-01] [9.69330754e-01 4.84665377e-01 7.13174995e-01] [4.84665377e-01 5.15334623e-01 2.86825005e-01] [3.06692463e-02 5.15334623e-01 2.86825005e-01] [4.84665377e-01 9.69330754e-01 2.86825005e-01] [1.82001290e-01 8.17998710e-01 4.65083287e-02] [1.82001290e-01 3.64002580e-01 4.65083287e-02] [6.35997420e-01 8.17998710e-01 4.65083287e-02] [1.51332043e-01 8.48667957e-01 6.20158338e-01] [6.97335913e-01 8.48667957e-01 6.20158338e-01] [1.51332043e-01 3.02664087e-01 6.20158338e-01] [8.48667957e-01 1.51332043e-01 3.79841662e-01] [8.48667957e-01 6.97335913e-01 3.79841662e-01] [3.02664087e-01 1.51332043e-01 3.79841662e-01] [8.17998710e-01 1.82001290e-01 9.53491671e-01] [3.64002580e-01 1.82001290e-01 9.53491671e-01] [8.17998710e-01 6.35997420e-01 9.53491671e-01] [6.93754664e-01 7.73631104e-01 5.33362085e-01] [2.26368896e-01 9.20123560e-01 5.33362085e-01] [7.98764403e-02 3.06245336e-01 5.33362085e-01] [7.73631104e-01 6.93754664e-01 4.66637915e-01] [9.20123560e-01 2.26368896e-01 4.66637915e-01] [3.06245336e-01 7.98764403e-02 4.66637915e-01] [3.60421330e-01 1.06964437e-01 8.66695418e-01] [8.93035563e-01 2.53456893e-01 8.66695418e-01] [7.46543107e-01 6.39578670e-01 8.66695418e-01] [4.40297771e-01 2.70879969e-02 7.99971248e-01] [5.86790226e-01 5.59702229e-01 7.99971248e-01] [9.72912003e-01 4.13209774e-01 7.99971248e-01] [2.70879969e-02 4.40297771e-01 2.00028752e-01] [5.59702229e-01 5.86790226e-01 2.00028752e-01] [4.13209774e-01 9.72912003e-01 2.00028752e-01] [1.06964437e-01 3.60421330e-01 1.33304582e-01] [2.53456893e-01 8.93035563e-01 1.33304582e-01] [6.39578670e-01 7.46543107e-01 1.33304582e-01] [3.06245336e-01 2.26368896e-01 4.66637915e-01] [7.73631104e-01 7.98764403e-02 4.66637915e-01] [9.20123560e-01 6.93754664e-01 4.66637915e-01] [2.26368896e-01 3.06245336e-01 5.33362085e-01] [7.98764403e-02 7.73631104e-01 5.33362085e-01] [6.93754664e-01 9.20123560e-01 5.33362085e-01] [9.72912003e-01 5.59702229e-01 7.99971248e-01] [4.40297771e-01 4.13209774e-01 7.99971248e-01] [5.86790226e-01 2.70879969e-02 7.99971248e-01] [8.93035563e-01 6.39578670e-01 8.66695418e-01] [7.46543107e-01 1.06964437e-01 8.66695418e-01] [3.60421330e-01 2.53456893e-01 8.66695418e-01] [6.39578670e-01 8.93035563e-01 1.33304582e-01] [1.06964437e-01 7.46543107e-01 1.33304582e-01] [2.53456893e-01 3.60421330e-01 1.33304582e-01] [5.59702229e-01 9.72912003e-01 2.00028752e-01] [4.13209774e-01 4.40297771e-01 2.00028752e-01] [2.70879969e-02 5.86790226e-01 2.00028752e-01]] cellpar = Cell([[19.81531864628055, -1.114014467443633e-16, 2.929504560083763e-17], [-9.907659323140273, 17.16056933176242, -6.257034197099034e-16], [1.1634390017363693e-17, 3.996945230928585e-15, 7.510850273498216]]) forces = [[ 2.23126490e-10 -1.25892647e-27 3.32669012e-28] [-1.11563245e-10 1.93233209e-10 -7.04561004e-27] [-1.11563245e-10 -1.93233209e-10 6.71310561e-27] [ 2.23126490e-10 -1.25290989e-27 3.27237747e-28] [-1.11563245e-10 1.93233209e-10 -7.04824338e-27] [-1.11563245e-10 -1.93233209e-10 6.71310561e-27] [ 2.23126490e-10 -1.25742233e-27 3.33162763e-28] [-1.11563245e-10 1.93233209e-10 -7.04561004e-27] [-1.11563245e-10 -1.93233209e-10 6.71771396e-27] [-2.23126490e-10 1.25742233e-27 -3.29871087e-28] [ 1.11563245e-10 -1.93233209e-10 7.04198920e-27] [ 1.11563245e-10 1.93233209e-10 -6.71837229e-27] [-2.23126490e-10 1.25591818e-27 -3.29048169e-28] [ 1.11563245e-10 -1.93233209e-10 7.04626838e-27] [ 1.11563245e-10 1.93233209e-10 -6.71475145e-27] [-2.23126490e-10 1.25742233e-27 -3.30200255e-28] [ 1.11563245e-10 -1.93233209e-10 7.04231837e-27] [ 1.11563245e-10 1.93233209e-10 -6.71392853e-27] [ 1.72886153e-09 -9.71587522e-27 2.55595574e-27] [-8.64430767e-10 1.49723801e-09 -5.45918334e-26] [-8.64430767e-10 -1.49723801e-09 5.20355485e-26] [ 1.72886153e-09 -9.72189180e-27 2.55513282e-27] [-8.64430767e-10 1.49723801e-09 -5.45923271e-26] [-8.64430767e-10 -1.49723801e-09 5.20355896e-26] [ 1.72886153e-09 -9.71625125e-27 2.55579116e-27] [-8.64430767e-10 1.49723801e-09 -5.45921626e-26] [-8.64430767e-10 -1.49723801e-09 5.20355485e-26] [-1.72886153e-09 9.72113972e-27 -2.55603803e-27] [ 8.64430767e-10 -1.49723801e-09 5.45911751e-26] [ 8.64430767e-10 1.49723801e-09 -5.20355485e-26] [-1.72886153e-09 9.71531116e-27 -2.55579116e-27] [ 8.64430767e-10 -1.49723801e-09 5.45931501e-26] [ 8.64430767e-10 1.49723801e-09 -5.20362068e-26] [-1.72886153e-09 9.72076369e-27 -2.55562657e-27] [ 8.64430767e-10 -1.49723801e-09 5.45907662e-26] [ 8.64430767e-10 1.49723801e-09 -5.20355896e-26] [ 1.87991841e-09 -1.05748918e-26 2.78191217e-27] [-9.39959206e-10 1.62805710e-09 -5.93630358e-26] [-9.39959206e-10 -1.62805710e-09 5.65788194e-26] [ 1.87991841e-09 -1.05688753e-26 2.78125383e-27] [-9.39959206e-10 1.62805710e-09 -5.93630358e-26] [-9.39959206e-10 -1.62805710e-09 5.65742111e-26] [ 1.87991841e-09 -1.05748918e-26 2.78191217e-27] [-9.39959206e-10 1.62805710e-09 -5.93636941e-26] [-9.39959206e-10 -1.62805710e-09 5.65790251e-26] [-1.87991841e-09 1.05688753e-26 -2.77927883e-27] [ 9.39959206e-10 -1.62805710e-09 5.93604024e-26] [ 9.39959206e-10 1.62805710e-09 -5.65765152e-26] [-1.87991841e-09 1.05899333e-26 -2.77796216e-27] [ 9.39959206e-10 -1.62805710e-09 5.93686316e-26] [ 9.39959206e-10 1.62805710e-09 -5.65735527e-26] [-1.87991841e-09 1.05688753e-26 -2.77927883e-27] [ 9.39959206e-10 -1.62805710e-09 5.93604024e-26] [ 9.39959206e-10 1.62805710e-09 -5.65763918e-26] [ 2.06400288e-09 -1.19165262e-09 1.96975099e-09] [ 7.08159854e-25 2.38330524e-09 1.96975099e-09] [-2.06400288e-09 -1.19165262e-09 1.96975099e-09] [-2.06400288e-09 1.19165262e-09 -1.96975099e-09] [ 2.06400288e-09 1.19165262e-09 -1.96975099e-09] [-8.77743942e-26 -2.38330524e-09 -1.96975099e-09] [ 2.06400288e-09 -1.19165262e-09 1.96975099e-09] [ 5.01364701e-25 2.38330524e-09 1.96975099e-09] [-2.06400288e-09 -1.19165262e-09 1.96975099e-09] [-2.06400288e-09 1.19165262e-09 -1.96975099e-09] [ 2.06400288e-09 1.19165262e-09 -1.96975099e-09] [-4.52052863e-25 -2.38330524e-09 -1.96975099e-09] [ 2.06400288e-09 -1.19165262e-09 1.96975099e-09] [ 1.95945872e-25 2.38330524e-09 1.96975099e-09] [-2.06400288e-09 -1.19165262e-09 1.96975099e-09] [-2.06400288e-09 1.19165262e-09 -1.96975099e-09] [ 2.06400288e-09 1.19165262e-09 -1.96975099e-09] [-1.46634034e-25 -2.38330524e-09 -1.96975099e-09] [-1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [ 1.70770437e-09 -2.74604771e-10 -2.69831086e-10] [-6.16037476e-10 1.61621775e-09 -2.69831086e-10] [-6.16037476e-10 -1.61621775e-09 2.69831086e-10] [-1.09166689e-09 1.34161298e-09 2.69831086e-10] [ 1.70770437e-09 2.74604771e-10 2.69831086e-10] [-1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [ 1.70770437e-09 -2.74604771e-10 -2.69831086e-10] [-6.16037476e-10 1.61621775e-09 -2.69831086e-10] [-6.16037476e-10 -1.61621775e-09 2.69831086e-10] [-1.09166689e-09 1.34161298e-09 2.69831086e-10] [ 1.70770437e-09 2.74604771e-10 2.69831086e-10] [-1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [ 1.70770437e-09 -2.74604771e-10 -2.69831086e-10] [-6.16037476e-10 1.61621775e-09 -2.69831086e-10] [-6.16037476e-10 -1.61621775e-09 2.69831086e-10] [-1.09166689e-09 1.34161298e-09 2.69831086e-10] [ 1.70770437e-09 2.74604771e-10 2.69831086e-10] [ 1.09166689e-09 1.34161298e-09 2.69831086e-10] [-1.70770437e-09 2.74604771e-10 2.69831086e-10] [ 6.16037476e-10 -1.61621775e-09 2.69831086e-10] [ 6.16037476e-10 1.61621775e-09 -2.69831086e-10] [ 1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [-1.70770437e-09 -2.74604771e-10 -2.69831086e-10] [ 1.09166689e-09 1.34161298e-09 2.69831086e-10] [-1.70770437e-09 2.74604771e-10 2.69831086e-10] [ 6.16037476e-10 -1.61621775e-09 2.69831086e-10] [ 6.16037476e-10 1.61621775e-09 -2.69831086e-10] [ 1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [-1.70770437e-09 -2.74604771e-10 -2.69831086e-10] [ 1.09166689e-09 1.34161298e-09 2.69831086e-10] [-1.70770437e-09 2.74604771e-10 2.69831086e-10] [ 6.16037476e-10 -1.61621775e-09 2.69831086e-10] [ 6.16037476e-10 1.61621775e-09 -2.69831086e-10] [ 1.09166689e-09 -1.34161298e-09 -2.69831086e-10] [-1.70770437e-09 -2.74604771e-10 -2.69831086e-10]] stress = [ 1.60491993e-11 1.60491993e-11 6.40757191e-11 1.60087326e-27 2.60317171e-27 -1.79840884e-27] energy per atom = -6.808929128555452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0