element(s): ['H', 'O'] AFLOW prototype label: A2B_hP36_185_2cd_2c Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', '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: ['7.59', '0.94061924', '0.33218826', '0.69602695', '0.45456837', '0.5116331', '0.32839387', '0.55496068', '0.66139783', '0.43079361', '0.12270319', '0.33425235', '0.97829283'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.66781174 0. 0.69602695] [0.54543163 0. 0.5116331 ] [0.78845084 0.12270319 0.97829283] [0.67160613 0. 0.55496068] [0.33860217 0. 0.43079361]] spacegroup = 185 cell = [[7.59, 0, 0], [-3.795, 6.5731328147239, 0], [0, 0, 7.1393]] ========================================= Step Time Energy fmax BFGS: 0 22:56:55 -131.272395 2.4882 BFGS: 1 22:56:55 -132.010814 2.1393 BFGS: 2 22:56:55 -132.623686 1.4573 BFGS: 3 22:56:55 -133.139870 1.2446 BFGS: 4 22:56:55 -133.308540 1.0805 BFGS: 5 22:56:55 -133.420997 1.0053 BFGS: 6 22:56:55 -133.475053 0.9518 BFGS: 7 22:56:55 -133.618351 0.8967 BFGS: 8 22:56:55 -133.766749 0.8468 BFGS: 9 22:56:55 -133.917682 0.7998 BFGS: 10 22:56:55 -134.069139 0.7546 BFGS: 11 22:56:55 -134.219399 0.7103 BFGS: 12 22:56:56 -134.366944 0.6972 BFGS: 13 22:56:56 -134.510437 0.6795 BFGS: 14 22:56:56 -134.648641 0.6564 BFGS: 15 22:56:56 -134.780410 0.6256 BFGS: 16 22:56:56 -134.904920 0.5926 BFGS: 17 22:56:56 -134.983415 0.5522 BFGS: 18 22:56:56 -135.090408 0.5157 BFGS: 19 22:56:56 -135.187958 0.4731 BFGS: 20 22:56:56 -135.275314 0.4278 BFGS: 21 22:56:56 -135.351860 0.3797 BFGS: 22 22:56:56 -135.395223 0.3290 BFGS: 23 22:56:56 -135.383430 0.2755 BFGS: 24 22:56:56 -135.426472 0.2387 BFGS: 25 22:56:56 -135.438793 0.2134 BFGS: 26 22:56:56 -135.460831 0.1832 BFGS: 27 22:56:56 -135.450727 0.1439 BFGS: 28 22:56:56 -135.456349 0.0983 BFGS: 29 22:56:56 -135.459148 0.0750 BFGS: 30 22:56:57 -135.462791 0.0862 BFGS: 31 22:56:57 -135.465100 0.0751 BFGS: 32 22:56:57 -135.469460 0.0861 BFGS: 33 22:56:57 -135.476005 0.1083 BFGS: 34 22:56:57 -135.484795 0.1305 BFGS: 35 22:56:57 -135.492239 0.1285 BFGS: 36 22:56:57 -135.497599 0.1046 BFGS: 37 22:56:57 -135.501011 0.0773 BFGS: 38 22:56:57 -135.504360 0.0785 BFGS: 39 22:56:57 -135.530259 0.1424 BFGS: 40 22:56:57 -135.536899 0.1724 BFGS: 41 22:56:57 -135.543910 0.1675 BFGS: 42 22:56:57 -135.551089 0.1316 BFGS: 43 22:56:57 -135.597541 0.1707 BFGS: 44 22:56:57 -135.612154 0.2041 BFGS: 45 22:56:57 -135.621025 0.2267 BFGS: 46 22:56:57 -135.632101 0.2422 BFGS: 47 22:56:57 -135.644972 0.3039 BFGS: 48 22:56:57 -135.697302 0.3403 BFGS: 49 22:56:58 -135.708871 0.3552 BFGS: 50 22:56:58 -135.720961 0.3545 BFGS: 51 22:56:58 -135.747599 0.3417 BFGS: 52 22:56:58 -135.756964 0.3397 BFGS: 53 22:56:58 -135.766959 0.3339 BFGS: 54 22:56:58 -135.788977 0.3217 BFGS: 55 22:56:58 -135.813537 0.3154 BFGS: 56 22:56:58 -135.822661 0.3093 BFGS: 57 22:56:58 -135.849039 0.2981 BFGS: 58 22:56:58 -135.857535 0.3071 BFGS: 59 22:56:58 -135.867299 0.2952 BFGS: 60 22:56:58 -135.876247 0.2913 BFGS: 61 22:56:58 -135.885445 0.2869 BFGS: 62 22:56:58 -135.894544 0.2824 BFGS: 63 22:56:58 -135.903746 0.2786 BFGS: 64 22:56:58 -135.921133 0.2691 BFGS: 65 22:56:58 -135.934539 0.2605 BFGS: 66 22:56:58 -135.944099 0.2521 BFGS: 67 22:56:58 -135.954550 0.2498 BFGS: 68 22:56:59 -135.965545 0.2574 BFGS: 69 22:56:59 -135.975026 0.2713 BFGS: 70 22:56:59 -135.985142 0.1891 BFGS: 71 22:56:59 -136.010093 0.1826 BFGS: 72 22:56:59 -136.024197 0.1915 BFGS: 73 22:56:59 -136.037016 0.1956 BFGS: 74 22:56:59 -136.049444 0.1989 BFGS: 75 22:56:59 -136.061744 0.2095 BFGS: 76 22:56:59 -136.074021 0.2198 BFGS: 77 22:56:59 -136.086330 0.2294 BFGS: 78 22:56:59 -136.098688 0.2381 BFGS: 79 22:56:59 -136.111116 0.2462 BFGS: 80 22:56:59 -136.123617 0.2539 BFGS: 81 22:56:59 -136.139522 0.2620 BFGS: 82 22:56:59 -136.177638 0.2703 BFGS: 83 22:56:59 -136.190381 0.2759 BFGS: 84 22:57:00 -136.203187 0.2813 BFGS: 85 22:57:00 -136.220958 0.2856 BFGS: 86 22:57:00 -136.233925 0.2941 BFGS: 87 22:57:00 -136.246982 0.2997 BFGS: 88 22:57:00 -136.260086 0.3060 BFGS: 89 22:57:00 -136.273237 0.3124 BFGS: 90 22:57:00 -136.290122 0.3199 BFGS: 91 22:57:00 -136.303493 0.3253 BFGS: 92 22:57:00 -136.324605 0.3309 BFGS: 93 22:57:00 -136.338198 0.3370 BFGS: 94 22:57:00 -136.351838 0.3427 BFGS: 95 22:57:00 -136.365513 0.3482 BFGS: 96 22:57:00 -136.403494 0.3536 BFGS: 97 22:57:00 -136.417198 0.3588 BFGS: 98 22:57:00 -136.430921 0.3641 BFGS: 99 22:57:00 -136.444658 0.3693 BFGS: 100 22:57:01 -136.466870 0.3745 BFGS: 101 22:57:01 -136.481004 0.3818 BFGS: 102 22:57:01 -136.494911 0.3867 BFGS: 103 22:57:01 -136.508832 0.3923 BFGS: 104 22:57:01 -136.522756 0.3977 BFGS: 105 22:57:01 -136.536681 0.4031 BFGS: 106 22:57:01 -136.555867 0.4085 BFGS: 107 22:57:01 -136.569836 0.4147 BFGS: 108 22:57:01 -136.583782 0.4200 BFGS: 109 22:57:01 -136.597716 0.4255 BFGS: 110 22:57:01 -136.611626 0.4309 BFGS: 111 22:57:01 -136.633099 0.4372 BFGS: 112 22:57:01 -136.646998 0.4418 BFGS: 113 22:57:01 -136.666987 0.4469 BFGS: 114 22:57:01 -136.680879 0.4525 BFGS: 115 22:57:01 -136.694726 0.4579 BFGS: 116 22:57:02 -136.708528 0.4634 BFGS: 117 22:57:02 -136.722284 0.4689 BFGS: 118 22:57:02 -136.735991 0.4743 BFGS: 119 22:57:02 -136.759795 0.4775 BFGS: 120 22:57:02 -136.773340 0.4822 BFGS: 121 22:57:02 -136.786847 0.4875 BFGS: 122 22:57:02 -136.800295 0.4928 BFGS: 123 22:57:02 -136.813689 0.4982 BFGS: 124 22:57:02 -136.827031 0.5036 BFGS: 125 22:57:02 -136.840323 0.5091 BFGS: 126 22:57:02 -136.853568 0.5145 BFGS: 127 22:57:02 -136.873608 0.5200 BFGS: 128 22:57:02 -136.886892 0.5258 BFGS: 129 22:57:02 -136.900128 0.5313 BFGS: 130 22:57:02 -136.913498 0.5368 BFGS: 131 22:57:03 -136.926675 0.5423 BFGS: 132 22:57:03 -136.939827 0.5477 BFGS: 133 22:57:03 -136.993785 0.5531 BFGS: 134 22:57:03 -137.006916 0.5582 BFGS: 135 22:57:03 -137.020031 0.5634 BFGS: 136 22:57:03 -137.033142 0.5686 BFGS: 137 22:57:03 -137.046257 0.5737 BFGS: 138 22:57:03 -137.060360 0.5787 BFGS: 139 22:57:03 -137.113257 0.5839 BFGS: 140 22:57:03 -137.127495 0.5894 BFGS: 141 22:57:03 -137.141641 0.5944 BFGS: 142 22:57:03 -137.155703 0.5993 BFGS: 143 22:57:03 -137.170809 0.6043 BFGS: 144 22:57:03 -137.184895 0.6086 BFGS: 145 22:57:03 -137.198983 0.6128 BFGS: 146 22:57:03 -137.213084 0.6168 BFGS: 147 22:57:04 -137.251910 0.6206 BFGS: 148 22:57:04 -137.266128 0.6248 BFGS: 149 22:57:04 -137.280433 0.6286 BFGS: 150 22:57:04 -137.294838 0.6320 BFGS: 151 22:57:04 -137.309378 0.6350 BFGS: 152 22:57:04 -137.324102 0.6376 BFGS: 153 22:57:04 -137.343808 0.6422 BFGS: 154 22:57:04 -137.359113 0.6445 BFGS: 155 22:57:04 -137.374780 0.6463 BFGS: 156 22:57:04 -137.390891 0.6479 BFGS: 157 22:57:04 -137.450615 0.6478 BFGS: 158 22:57:05 -137.467371 0.6540 BFGS: 159 22:57:05 -137.484779 0.6640 BFGS: 160 22:57:05 -137.520959 0.6693 BFGS: 161 22:57:05 -137.540195 0.6817 BFGS: 162 22:57:05 -137.560747 0.6939 BFGS: 163 22:57:05 -137.582855 0.7056 BFGS: 164 22:57:05 -137.605079 0.7148 BFGS: 165 22:57:05 -137.673412 0.7254 BFGS: 166 22:57:05 -137.715154 0.7356 BFGS: 167 22:57:05 -137.741129 0.7471 BFGS: 168 22:57:05 -137.768668 0.7576 BFGS: 169 22:57:06 -137.797858 0.7676 BFGS: 170 22:57:06 -137.828740 0.7771 BFGS: 171 22:57:06 -137.866551 0.7862 BFGS: 172 22:57:06 -137.912736 0.7942 BFGS: 173 22:57:06 -137.948106 0.8029 BFGS: 174 22:57:06 -137.985222 0.8108 BFGS: 175 22:57:06 -137.889503 0.7531 BFGS: 176 22:57:06 -138.053919 0.8483 BFGS: 177 22:57:06 -138.205353 0.8306 BFGS: 178 22:57:06 -138.365525 0.7800 BFGS: 179 22:57:07 -138.474153 0.9480 BFGS: 180 22:57:07 -138.526036 1.1285 BFGS: 181 22:57:07 -138.607617 1.1994 BFGS: 182 22:57:07 -138.680075 1.1992 BFGS: 183 22:57:07 -138.749971 1.1597 BFGS: 184 22:57:07 -138.817187 1.1004 BFGS: 185 22:57:07 -138.881386 1.0324 BFGS: 186 22:57:07 -138.942326 0.9606 BFGS: 187 22:57:07 -138.999565 0.8877 BFGS: 188 22:57:07 -139.052647 0.8136 BFGS: 189 22:57:08 -139.101059 0.7380 BFGS: 190 22:57:08 -139.144139 0.6588 BFGS: 191 22:57:08 -139.185734 0.5799 BFGS: 192 22:57:08 -139.216974 0.4992 BFGS: 193 22:57:08 -139.380946 0.3997 BFGS: 194 22:57:08 -139.406811 0.2692 BFGS: 195 22:57:08 -139.427343 0.2842 BFGS: 196 22:57:08 -139.444901 0.3125 BFGS: 197 22:57:08 -139.460985 0.3187 BFGS: 198 22:57:09 -139.476056 0.3091 BFGS: 199 22:57:09 -139.495784 0.2887 BFGS: 200 22:57:09 -139.509052 0.2615 BFGS: 201 22:57:09 -139.552635 0.2252 BFGS: 202 22:57:09 -139.562675 0.1873 BFGS: 203 22:57:09 -139.608538 0.1543 BFGS: 204 22:57:09 -139.614768 0.1673 BFGS: 205 22:57:09 -139.619395 0.1469 BFGS: 206 22:57:09 -139.621696 0.1418 BFGS: 207 22:57:10 -139.623080 0.1571 BFGS: 208 22:57:10 -139.625429 0.1807 BFGS: 209 22:57:10 -139.628007 0.1992 BFGS: 210 22:57:10 -139.632201 0.2093 BFGS: 211 22:57:10 -139.637337 0.2128 BFGS: 212 22:57:10 -139.643664 0.2103 BFGS: 213 22:57:10 -139.651064 0.2042 BFGS: 214 22:57:10 -139.659323 0.1961 BFGS: 215 22:57:11 -139.668393 0.1842 BFGS: 216 22:57:11 -139.678004 0.1753 BFGS: 217 22:57:11 -139.687905 0.1804 BFGS: 218 22:57:11 -139.698093 0.1849 BFGS: 219 22:57:11 -139.708412 0.1873 BFGS: 220 22:57:11 -139.718665 0.1873 BFGS: 221 22:57:11 -139.728724 0.1844 BFGS: 222 22:57:11 -139.738453 0.1781 BFGS: 223 22:57:11 -139.708296 0.1679 BFGS: 224 22:57:12 -139.679663 0.1586 BFGS: 225 22:57:12 -139.687839 0.1479 BFGS: 226 22:57:12 -139.694950 0.1274 BFGS: 227 22:57:12 -139.701031 0.1474 BFGS: 228 22:57:12 -139.706080 0.1730 BFGS: 229 22:57:12 -139.710386 0.1968 BFGS: 230 22:57:12 -139.688768 0.2155 BFGS: 231 22:57:12 -139.677747 0.2264 BFGS: 232 22:57:13 -139.681098 0.2411 BFGS: 233 22:57:13 -139.684974 0.2513 BFGS: 234 22:57:13 -139.689376 0.2583 BFGS: 235 22:57:13 -139.694319 0.2626 BFGS: 236 22:57:13 -139.699773 0.2649 BFGS: 237 22:57:13 -139.706034 0.2653 BFGS: 238 22:57:13 -139.712395 0.2641 BFGS: 239 22:57:13 -139.720565 0.2612 BFGS: 240 22:57:13 -139.727391 0.2575 BFGS: 241 22:57:13 -139.734524 0.2522 BFGS: 242 22:57:13 -139.741747 0.2453 BFGS: 243 22:57:14 -139.748936 0.2372 BFGS: 244 22:57:14 -139.755972 0.2279 BFGS: 245 22:57:14 -139.786524 0.2179 BFGS: 246 22:57:14 -139.791713 0.2118 BFGS: 247 22:57:14 -139.796765 0.2033 BFGS: 248 22:57:14 -139.801436 0.1936 BFGS: 249 22:57:14 -139.805545 0.1822 BFGS: 250 22:57:14 -139.809013 0.1700 BFGS: 251 22:57:14 -139.811865 0.1582 BFGS: 252 22:57:14 -139.813954 0.1526 BFGS: 253 22:57:14 -139.815523 0.1508 BFGS: 254 22:57:15 -139.817021 0.1504 BFGS: 255 22:57:15 -139.776007 0.1474 BFGS: 256 22:57:15 -139.778478 0.1485 BFGS: 257 22:57:15 -139.734570 0.1445 BFGS: 258 22:57:15 -139.738564 0.1464 BFGS: 259 22:57:15 -139.742831 0.1559 BFGS: 260 22:57:15 -139.747681 0.1642 BFGS: 261 22:57:15 -139.752896 0.1707 BFGS: 262 22:57:15 -139.758472 0.1767 BFGS: 263 22:57:15 -139.764375 0.1818 BFGS: 264 22:57:15 -139.770596 0.1864 BFGS: 265 22:57:15 -139.782944 0.1916 BFGS: 266 22:57:16 -139.789693 0.1944 BFGS: 267 22:57:16 -139.796781 0.1975 BFGS: 268 22:57:16 -139.804162 0.2002 BFGS: 269 22:57:16 -139.811828 0.2026 BFGS: 270 22:57:16 -139.819778 0.2048 BFGS: 271 22:57:16 -139.828014 0.2065 BFGS: 272 22:57:16 -139.836541 0.2080 BFGS: 273 22:57:16 -139.837777 0.2088 BFGS: 274 22:57:16 -139.846287 0.2070 BFGS: 275 22:57:16 -139.854945 0.2087 BFGS: 276 22:57:16 -139.877476 0.2104 BFGS: 277 22:57:17 -139.888217 0.2143 BFGS: 278 22:57:17 -139.898825 0.2119 BFGS: 279 22:57:17 -139.909737 0.2116 BFGS: 280 22:57:17 -139.936060 0.2126 BFGS: 281 22:57:17 -139.947077 0.2123 BFGS: 282 22:57:17 -139.958598 0.2139 BFGS: 283 22:57:17 -139.970334 0.2150 BFGS: 284 22:57:17 -139.982319 0.2156 BFGS: 285 22:57:17 -139.994424 0.2158 BFGS: 286 22:57:17 -140.006648 0.2155 BFGS: 287 22:57:17 -140.023816 0.2148 BFGS: 288 22:57:17 -140.061444 0.2143 BFGS: 289 22:57:18 -140.073339 0.2120 BFGS: 290 22:57:18 -140.085173 0.2104 BFGS: 291 22:57:18 -140.096727 0.2085 BFGS: 292 22:57:18 -140.107827 0.2060 BFGS: 293 22:57:18 -140.118284 0.2028 BFGS: 294 22:57:18 -140.127911 0.1987 BFGS: 295 22:57:18 -140.147812 0.1954 BFGS: 296 22:57:18 -140.180851 0.1895 BFGS: 297 22:57:18 -140.187864 0.1819 BFGS: 298 22:57:18 -140.193753 0.1732 BFGS: 299 22:57:18 -140.241808 0.1580 BFGS: 300 22:57:19 -140.246277 0.1424 BFGS: 301 22:57:19 -140.248548 0.1359 BFGS: 302 22:57:19 -140.250602 0.1329 BFGS: 303 22:57:19 -140.251342 0.1368 BFGS: 304 22:57:19 -140.252026 0.1483 BFGS: 305 22:57:19 -140.252260 0.1564 BFGS: 306 22:57:19 -140.252431 0.1645 BFGS: 307 22:57:19 -140.252537 0.1668 BFGS: 308 22:57:19 -140.252612 0.1660 BFGS: 309 22:57:19 -140.252730 0.1611 BFGS: 310 22:57:19 -140.252849 0.1526 BFGS: 311 22:57:20 -140.252914 0.1466 BFGS: 312 22:57:20 -140.253035 0.1435 BFGS: 313 22:57:20 -140.253044 0.1441 BFGS: 314 22:57:20 -140.252958 0.1466 BFGS: 315 22:57:20 -140.252955 0.1492 BFGS: 316 22:57:20 -140.252954 0.1518 BFGS: 317 22:57:20 -140.252956 0.1537 BFGS: 318 22:57:20 -140.252964 0.1554 BFGS: 319 22:57:20 -140.252973 0.1558 BFGS: 320 22:57:20 -140.252981 0.1556 BFGS: 321 22:57:20 -140.252985 0.1551 BFGS: 322 22:57:21 -140.252988 0.1549 BFGS: 323 22:57:21 -140.252988 0.1549 BFGS: 324 22:57:21 -140.252988 0.1550 BFGS: 325 22:57:21 -140.252988 0.1551 BFGS: 326 22:57:21 -140.252988 0.1552 BFGS: 327 22:57:21 -140.252988 0.1553 BFGS: 328 22:57:21 -140.252988 0.1554 BFGS: 329 22:57:21 -140.252988 0.1554 BFGS: 330 22:57:21 -140.252988 0.1554 BFGS: 331 22:57:21 -140.252988 0.1553 BFGS: 332 22:57:21 -140.252989 0.1553 BFGS: 333 22:57:22 -140.252989 0.1552 BFGS: 334 22:57:22 -140.252991 0.1550 BFGS: 335 22:57:22 -140.252993 0.1548 BFGS: 336 22:57:22 -140.252997 0.1544 BFGS: 337 22:57:22 -140.253005 0.1538 BFGS: 338 22:57:22 -140.253022 0.1528 BFGS: 339 22:57:22 -140.253060 0.1511 BFGS: 340 22:57:22 -140.253152 0.1484 BFGS: 341 22:57:22 -140.253375 0.1440 BFGS: 342 22:57:22 -140.253933 0.1368 BFGS: 343 22:57:22 -140.255341 0.1400 BFGS: 344 22:57:23 -140.258897 0.1570 BFGS: 345 22:57:23 -140.264919 0.1717 BFGS: 346 22:57:23 -140.273647 0.1791 BFGS: 347 22:57:23 -140.287116 0.1828 BFGS: 348 22:57:23 -140.303578 0.1777 BFGS: 349 22:57:23 -140.335245 0.1730 BFGS: 350 22:57:23 -140.356202 0.1683 BFGS: 351 22:57:23 -140.375105 0.1468 BFGS: 352 22:57:23 -140.399316 0.1141 BFGS: 353 22:57:23 -140.415226 0.0633 BFGS: 354 22:57:24 -140.374703 0.0392 BFGS: 355 22:57:24 -140.273930 0.1247 BFGS: 356 22:57:24 -140.274940 0.1242 BFGS: 357 22:57:24 -140.277249 0.0924 BFGS: 358 22:57:24 -140.279841 0.0811 BFGS: 359 22:57:24 -140.277272 0.0793 BFGS: 360 22:57:24 -140.277398 0.0894 BFGS: 361 22:57:24 -140.284586 0.0895 BFGS: 362 22:57:24 -140.297753 0.0599 BFGS: 363 22:57:24 -140.301997 0.0539 BFGS: 364 22:57:25 -140.309377 0.0258 BFGS: 365 22:57:25 -140.309673 0.0064 BFGS: 366 22:57:25 -140.309693 0.0037 BFGS: 367 22:57:25 -140.309689 0.0012 BFGS: 368 22:57:25 -140.309684 0.0004 BFGS: 369 22:57:25 -140.309682 0.0002 BFGS: 370 22:57:25 -140.309682 0.0001 BFGS: 371 22:57:25 -140.309682 0.0000 BFGS: 372 22:57:25 -140.309682 0.0000 BFGS: 373 22:57:25 -140.309682 0.0000 BFGS: 374 22:57:25 -140.309682 0.0000 BFGS: 375 22:57:26 -140.309682 0.0000 BFGS: 376 22:57:26 -140.309682 0.0000 Minimization converged after 376 steps. Maximum force component: 4.598302959028446e-09 eV/Angstrom Maximum stress component: 2.3403223323263683e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.49048278e-01 9.73356956e-31 6.56605949e-01] [1.00000000e+00 8.49048278e-01 6.56605949e-01] [1.50951722e-01 1.50951722e-01 6.56605949e-01] [1.50951722e-01 1.38920381e-31 1.56605949e-01] [1.00000000e+00 1.50951722e-01 1.56605949e-01] [8.49048278e-01 8.49048278e-01 1.56605949e-01] [6.45850713e-01 0.00000000e+00 5.37112227e-01] [1.00000000e+00 6.45850713e-01 5.37112227e-01] [3.54149287e-01 3.54149287e-01 5.37112227e-01] [3.54149287e-01 7.75125623e-31 3.71122265e-02] [1.00000000e+00 3.54149287e-01 3.71122265e-02] [6.45850713e-01 6.45850713e-01 3.71122265e-02] [7.19924197e-01 1.25397085e-01 1.95443465e-02] [8.74602915e-01 5.94527112e-01 1.95443465e-02] [4.05472888e-01 2.80075803e-01 1.95443465e-02] [2.80075803e-01 8.74602915e-01 5.19544346e-01] [1.25397085e-01 4.05472888e-01 5.19544346e-01] [5.94527112e-01 7.19924197e-01 5.19544346e-01] [8.74602915e-01 2.80075803e-01 5.19544346e-01] [4.05472888e-01 1.25397085e-01 5.19544346e-01] [7.19924197e-01 5.94527112e-01 5.19544346e-01] [1.25397085e-01 7.19924197e-01 1.95443465e-02] [5.94527112e-01 8.74602915e-01 1.95443465e-02] [2.80075803e-01 4.05472888e-01 1.95443465e-02] [7.83188236e-01 4.87660560e-33 4.76435786e-01] [1.00000000e+00 7.83188236e-01 4.76435786e-01] [2.16811764e-01 2.16811764e-01 4.76435786e-01] [2.16811764e-01 0.00000000e+00 9.76435786e-01] [1.00000000e+00 2.16811764e-01 9.76435786e-01] [7.83188236e-01 7.83188236e-01 9.76435786e-01] [4.17574356e-01 0.00000000e+00 4.51165715e-01] [1.00000000e+00 4.17574356e-01 4.51165715e-01] [5.82425644e-01 5.82425644e-01 4.51165715e-01] [5.82425644e-01 0.00000000e+00 9.51165715e-01] [1.00000000e+00 5.82425644e-01 9.51165715e-01] [4.17574356e-01 4.17574356e-01 9.51165715e-01]] cellpar = Cell([[7.29656202510028, -2.086310577373176e-17, -2.1124798745665667e-36], [-3.64828101255014, 6.319008074025673, 3.113153103118299e-36], [2.3155447614117166e-36, -9.046996571883011e-37, 4.839026029362336]]) forces = [[-2.58477899e-09 7.39150565e-27 -3.55403593e-09] [ 1.29238949e-09 -2.23848427e-09 -3.55403593e-09] [ 1.29238949e-09 2.23848427e-09 -3.55403593e-09] [ 2.58477899e-09 -7.39150565e-27 -3.55403593e-09] [-1.29238949e-09 2.23848427e-09 -3.55403593e-09] [-1.29238949e-09 -2.23848427e-09 -3.55403593e-09] [ 2.76935484e-09 -7.91817412e-27 -1.52099193e-09] [-1.38467742e-09 2.39833164e-09 -1.52099193e-09] [-1.38467742e-09 -2.39833164e-09 -1.52099193e-09] [-2.76935484e-09 7.91853759e-27 -1.52099193e-09] [ 1.38467742e-09 -2.39833164e-09 -1.52099193e-09] [ 1.38467742e-09 2.39833164e-09 -1.52099193e-09] [-1.08540949e-10 -8.38750725e-10 3.95454564e-11] [ 7.80649910e-10 3.25376144e-10 3.95454564e-11] [-6.72108961e-10 5.13374582e-10 3.95454564e-11] [ 1.08540949e-10 8.38750725e-10 3.95454564e-11] [-7.80649910e-10 -3.25376144e-10 3.95454564e-11] [ 6.72108961e-10 -5.13374582e-10 3.95454564e-11] [ 6.72108961e-10 5.13374582e-10 3.95454564e-11] [ 1.08540949e-10 -8.38750725e-10 3.95454564e-11] [-7.80649910e-10 3.25376144e-10 3.95454564e-11] [-6.72108961e-10 -5.13374582e-10 3.95454564e-11] [-1.08540949e-10 8.38750725e-10 3.95454564e-11] [ 7.80649910e-10 -3.25376144e-10 3.95454564e-11] [ 6.57132280e-10 -1.87977327e-27 4.59830296e-09] [-3.28566140e-10 5.69093248e-10 4.59830296e-09] [-3.28566140e-10 -5.69093248e-10 4.59830296e-09] [-6.57132280e-10 1.87811167e-27 4.59830296e-09] [ 3.28566140e-10 -5.69093248e-10 4.59830296e-09] [ 3.28566140e-10 5.69093248e-10 4.59830296e-09] [-2.16760935e-10 6.16462696e-28 3.97642199e-10] [ 1.08380468e-10 -1.87720476e-10 3.97642199e-10] [ 1.08380468e-10 1.87720476e-10 3.97642199e-10] [ 2.16760935e-10 -6.19785908e-28 3.97642199e-10] [-1.08380468e-10 1.87720476e-10 3.97642199e-10] [-1.08380468e-10 -1.87720476e-10 3.97642199e-10]] stress = [ 2.34032233e-11 2.34032233e-11 1.33906882e-11 -1.71989647e-32 -2.97894808e-32 1.58371708e-27] energy per atom = -3.868446827366602 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0