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 09:23:18 -722.467254 3.100956 BFGS: 1 09:23:18 -728.094495 1.202985 BFGS: 2 09:23:18 -728.837057 0.677973 BFGS: 3 09:23:18 -729.372600 0.808025 BFGS: 4 09:23:19 -729.643203 0.807887 BFGS: 5 09:23:19 -730.056385 0.757420 BFGS: 6 09:23:19 -730.307952 0.711253 BFGS: 7 09:23:19 -730.473974 0.683606 BFGS: 8 09:23:19 -730.584492 0.681030 BFGS: 9 09:23:19 -730.654164 0.698037 BFGS: 10 09:23:19 -730.721271 0.724276 BFGS: 11 09:23:19 -730.784587 0.743187 BFGS: 12 09:23:19 -730.846668 0.753199 BFGS: 13 09:23:19 -730.908713 0.757384 BFGS: 14 09:23:20 -730.970864 0.757920 BFGS: 15 09:23:20 -731.033226 0.756121 BFGS: 16 09:23:20 -731.095874 0.752761 BFGS: 17 09:23:21 -731.158836 0.748305 BFGS: 18 09:23:21 -731.222097 0.743047 BFGS: 19 09:23:22 -731.285616 0.737182 BFGS: 20 09:23:22 -731.349338 0.730844 BFGS: 21 09:23:22 -731.413203 0.724132 BFGS: 22 09:23:23 -731.477144 0.717121 BFGS: 23 09:23:23 -731.541098 0.709866 BFGS: 24 09:23:23 -731.605001 0.702414 BFGS: 25 09:23:23 -731.668792 0.694800 BFGS: 26 09:23:23 -731.732414 0.687056 BFGS: 27 09:23:24 -731.795811 0.679206 BFGS: 28 09:23:24 -731.858930 0.671271 BFGS: 29 09:23:24 -731.921723 0.663271 BFGS: 30 09:23:24 -731.984145 0.655270 BFGS: 31 09:23:25 -732.046161 0.647444 BFGS: 32 09:23:25 -732.107704 0.639607 BFGS: 33 09:23:25 -732.168765 0.631761 BFGS: 34 09:23:25 -732.229317 0.623912 BFGS: 35 09:23:26 -732.289336 0.616067 BFGS: 36 09:23:26 -732.348796 0.608232 BFGS: 37 09:23:26 -732.407674 0.600413 BFGS: 38 09:23:26 -732.465950 0.592614 BFGS: 39 09:23:27 -732.523607 0.584841 BFGS: 40 09:23:27 -732.580628 0.577096 BFGS: 41 09:23:27 -732.637000 0.569383 BFGS: 42 09:23:27 -732.692711 0.561706 BFGS: 43 09:23:27 -732.747751 0.554066 BFGS: 44 09:23:27 -732.802111 0.546467 BFGS: 45 09:23:28 -732.855784 0.538909 BFGS: 46 09:23:28 -732.908765 0.531395 BFGS: 47 09:23:28 -732.961049 0.523926 BFGS: 48 09:23:28 -733.012633 0.516504 BFGS: 49 09:23:28 -733.063513 0.509130 BFGS: 50 09:23:29 -733.113690 0.501804 BFGS: 51 09:23:29 -733.163161 0.494528 BFGS: 52 09:23:29 -733.211927 0.487302 BFGS: 53 09:23:29 -733.259989 0.480127 BFGS: 54 09:23:29 -733.307348 0.473004 BFGS: 55 09:23:30 -733.354006 0.465932 BFGS: 56 09:23:30 -733.399965 0.458913 BFGS: 57 09:23:30 -733.445227 0.451947 BFGS: 58 09:23:30 -733.489796 0.445033 BFGS: 59 09:23:30 -733.533676 0.438172 BFGS: 60 09:23:31 -733.576869 0.431365 BFGS: 61 09:23:31 -733.619381 0.424611 BFGS: 62 09:23:31 -733.661214 0.417911 BFGS: 63 09:23:31 -733.702374 0.411264 BFGS: 64 09:23:32 -733.742866 0.404670 BFGS: 65 09:23:32 -733.782693 0.398130 BFGS: 66 09:23:32 -733.821861 0.391644 BFGS: 67 09:23:32 -733.860374 0.385211 BFGS: 68 09:23:32 -733.898239 0.378832 BFGS: 69 09:23:33 -733.935459 0.372506 BFGS: 70 09:23:33 -733.972042 0.366233 BFGS: 71 09:23:33 -734.007990 0.360013 BFGS: 72 09:23:33 -734.043311 0.353846 BFGS: 73 09:23:33 -734.078010 0.347732 BFGS: 74 09:23:34 -734.112092 0.341671 BFGS: 75 09:23:34 -734.145562 0.335662 BFGS: 76 09:23:34 -734.178427 0.329706 BFGS: 77 09:23:34 -734.210691 0.323802 BFGS: 78 09:23:35 -734.242361 0.317951 BFGS: 79 09:23:35 -734.273441 0.312151 BFGS: 80 09:23:35 -734.303938 0.306403 BFGS: 81 09:23:35 -734.333857 0.300706 BFGS: 82 09:23:35 -734.363204 0.295061 BFGS: 83 09:23:35 -734.391984 0.289467 BFGS: 84 09:23:35 -734.420202 0.283924 BFGS: 85 09:23:36 -734.447865 0.278432 BFGS: 86 09:23:36 -734.474978 0.272990 BFGS: 87 09:23:36 -734.501546 0.267599 BFGS: 88 09:23:36 -734.527575 0.262258 BFGS: 89 09:23:36 -734.553071 0.256966 BFGS: 90 09:23:36 -734.578038 0.251725 BFGS: 91 09:23:36 -734.602482 0.246533 BFGS: 92 09:23:36 -734.626409 0.241390 BFGS: 93 09:23:37 -734.649823 0.236296 BFGS: 94 09:23:37 -734.672731 0.231251 BFGS: 95 09:23:37 -734.695138 0.226255 BFGS: 96 09:23:37 -734.717048 0.221307 BFGS: 97 09:23:37 -734.738467 0.216407 BFGS: 98 09:23:37 -734.759401 0.211555 BFGS: 99 09:23:37 -734.779854 0.206751 BFGS: 100 09:23:37 -734.799832 0.201994 BFGS: 101 09:23:38 -734.819339 0.197284 BFGS: 102 09:23:38 -734.838381 0.192622 BFGS: 103 09:23:38 -734.856963 0.188005 BFGS: 104 09:23:38 -734.875090 0.183436 BFGS: 105 09:23:38 -734.892767 0.178912 BFGS: 106 09:23:38 -734.909999 0.174435 BFGS: 107 09:23:38 -734.926790 0.170003 BFGS: 108 09:23:38 -734.943146 0.165617 BFGS: 109 09:23:38 -734.959071 0.161276 BFGS: 110 09:23:39 -734.974570 0.156980 BFGS: 111 09:23:39 -734.989648 0.152729 BFGS: 112 09:23:39 -735.004314 0.148619 BFGS: 113 09:23:39 -735.018565 0.144581 BFGS: 114 09:23:39 -735.032413 0.140588 BFGS: 115 09:23:39 -735.045865 0.136640 BFGS: 116 09:23:39 -735.058927 0.132736 BFGS: 117 09:23:39 -735.071606 0.128876 BFGS: 118 09:23:39 -735.083906 0.125060 BFGS: 119 09:23:39 -735.095832 0.121288 BFGS: 120 09:23:39 -735.107390 0.117559 BFGS: 121 09:23:39 -735.118583 0.113874 BFGS: 122 09:23:39 -735.129416 0.110231 BFGS: 123 09:23:39 -735.139895 0.106631 BFGS: 124 09:23:40 -735.150024 0.103074 BFGS: 125 09:23:40 -735.159807 0.099558 BFGS: 126 09:23:40 -735.169251 0.096192 BFGS: 127 09:23:40 -735.178377 0.092987 BFGS: 128 09:23:40 -735.187192 0.089832 BFGS: 129 09:23:40 -735.195705 0.086727 BFGS: 130 09:23:40 -735.203918 0.083670 BFGS: 131 09:23:40 -735.211837 0.080660 BFGS: 132 09:23:40 -735.219465 0.077695 BFGS: 133 09:23:40 -735.226808 0.074774 BFGS: 134 09:23:40 -735.233886 0.072119 BFGS: 135 09:23:40 -735.240716 0.069597 BFGS: 136 09:23:41 -735.247310 0.067143 BFGS: 137 09:23:41 -735.253676 0.064753 BFGS: 138 09:23:41 -735.259818 0.062422 BFGS: 139 09:23:41 -735.265742 0.060146 BFGS: 140 09:23:41 -735.271452 0.057922 BFGS: 141 09:23:41 -735.276952 0.055747 BFGS: 142 09:23:41 -735.282248 0.053620 BFGS: 143 09:23:41 -735.287343 0.051540 BFGS: 144 09:23:41 -735.292241 0.049503 BFGS: 145 09:23:41 -735.296948 0.047510 BFGS: 146 09:23:41 -735.301465 0.045560 BFGS: 147 09:23:41 -735.305799 0.043651 BFGS: 148 09:23:42 -735.309951 0.041782 BFGS: 149 09:23:42 -735.313926 0.039954 BFGS: 150 09:23:42 -735.317728 0.038164 BFGS: 151 09:23:42 -735.321361 0.036458 BFGS: 152 09:23:42 -735.324838 0.034781 BFGS: 153 09:23:42 -735.328145 0.032964 BFGS: 154 09:23:42 -735.331280 0.031201 BFGS: 155 09:23:42 -735.334246 0.029499 BFGS: 156 09:23:42 -735.337046 0.027841 BFGS: 157 09:23:43 -735.339682 0.026255 BFGS: 158 09:23:43 -735.342167 0.024805 BFGS: 159 09:23:43 -735.344507 0.023409 BFGS: 160 09:23:43 -735.346706 0.022056 BFGS: 161 09:23:43 -735.348783 0.020774 BFGS: 162 09:23:43 -735.350748 0.019570 BFGS: 163 09:23:43 -735.352587 0.018051 BFGS: 164 09:23:43 -735.354279 0.016503 BFGS: 165 09:23:43 -735.355826 0.014981 BFGS: 166 09:23:43 -735.357232 0.013507 BFGS: 167 09:23:43 -735.358498 0.012079 BFGS: 168 09:23:44 -735.359629 0.010699 BFGS: 169 09:23:44 -735.360626 0.009365 BFGS: 170 09:23:44 -735.361493 0.008075 BFGS: 171 09:23:44 -735.362233 0.006828 BFGS: 172 09:23:44 -735.362847 0.005925 BFGS: 173 09:23:44 -735.363339 0.005946 BFGS: 174 09:23:44 -735.363711 0.005935 BFGS: 175 09:23:44 -735.363967 0.005882 BFGS: 176 09:23:44 -735.364109 0.005769 BFGS: 177 09:23:44 -735.364142 0.005588 BFGS: 178 09:23:45 -735.364145 0.005484 BFGS: 179 09:23:45 -735.364157 0.004711 BFGS: 180 09:23:45 -735.364160 0.004458 BFGS: 181 09:23:45 -735.364162 0.004401 BFGS: 182 09:23:45 -735.364163 0.004437 BFGS: 183 09:23:45 -735.364165 0.004528 BFGS: 184 09:23:45 -735.364167 0.004606 BFGS: 185 09:23:45 -735.364172 0.004612 BFGS: 186 09:23:45 -735.364179 0.004436 BFGS: 187 09:23:45 -735.364193 0.003915 BFGS: 188 09:23:45 -735.364216 0.003754 BFGS: 189 09:23:46 -735.364251 0.005756 BFGS: 190 09:23:46 -735.364289 0.006406 BFGS: 191 09:23:46 -735.364316 0.004874 BFGS: 192 09:23:46 -735.364330 0.003659 BFGS: 193 09:23:46 -735.364338 0.002938 BFGS: 194 09:23:46 -735.364343 0.001561 BFGS: 195 09:23:46 -735.364345 0.000625 BFGS: 196 09:23:46 -735.364346 0.000216 BFGS: 197 09:23:46 -735.364346 0.000028 BFGS: 198 09:23:46 -735.364346 0.000005 BFGS: 199 09:23:47 -735.364346 0.000002 BFGS: 200 09:23:47 -735.364346 0.000000 BFGS: 201 09:23:47 -735.364346 0.000000 BFGS: 202 09:23:47 -735.364346 0.000000 BFGS: 203 09:23:47 -735.364346 0.000000 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