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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 00:09:49 -131.272395 2.4882 BFGS: 1 00:09:49 -132.010814 2.1393 BFGS: 2 00:09:49 -132.623686 1.4573 BFGS: 3 00:09:49 -133.139870 1.2446 BFGS: 4 00:09:49 -133.308540 1.0805 BFGS: 5 00:09:49 -133.420997 1.0053 BFGS: 6 00:09:49 -133.475053 0.9518 BFGS: 7 00:09:49 -133.618351 0.8967 BFGS: 8 00:09:49 -133.766749 0.8468 BFGS: 9 00:09:49 -133.917682 0.7998 BFGS: 10 00:09:49 -134.069139 0.7546 BFGS: 11 00:09:50 -134.219399 0.7103 BFGS: 12 00:09:50 -134.366944 0.6972 BFGS: 13 00:09:50 -134.510437 0.6795 BFGS: 14 00:09:50 -134.648641 0.6564 BFGS: 15 00:09:50 -134.780410 0.6256 BFGS: 16 00:09:50 -134.904920 0.5926 BFGS: 17 00:09:50 -134.983415 0.5522 BFGS: 18 00:09:50 -135.090408 0.5157 BFGS: 19 00:09:50 -135.187958 0.4731 BFGS: 20 00:09:50 -135.275314 0.4278 BFGS: 21 00:09:50 -135.351860 0.3797 BFGS: 22 00:09:50 -135.395223 0.3290 BFGS: 23 00:09:50 -135.383430 0.2755 BFGS: 24 00:09:50 -135.426472 0.2387 BFGS: 25 00:09:50 -135.438793 0.2134 BFGS: 26 00:09:50 -135.460831 0.1832 BFGS: 27 00:09:50 -135.450727 0.1439 BFGS: 28 00:09:50 -135.456349 0.0983 BFGS: 29 00:09:50 -135.459148 0.0750 BFGS: 30 00:09:51 -135.462791 0.0862 BFGS: 31 00:09:51 -135.465100 0.0751 BFGS: 32 00:09:51 -135.469460 0.0861 BFGS: 33 00:09:51 -135.476005 0.1083 BFGS: 34 00:09:51 -135.484795 0.1305 BFGS: 35 00:09:51 -135.492239 0.1285 BFGS: 36 00:09:51 -135.497599 0.1046 BFGS: 37 00:09:51 -135.501011 0.0773 BFGS: 38 00:09:51 -135.504360 0.0785 BFGS: 39 00:09:51 -135.530259 0.1424 BFGS: 40 00:09:51 -135.536899 0.1724 BFGS: 41 00:09:51 -135.543910 0.1675 BFGS: 42 00:09:51 -135.551089 0.1316 BFGS: 43 00:09:51 -135.597541 0.1707 BFGS: 44 00:09:51 -135.612154 0.2041 BFGS: 45 00:09:51 -135.621025 0.2267 BFGS: 46 00:09:51 -135.632101 0.2422 BFGS: 47 00:09:51 -135.644972 0.3039 BFGS: 48 00:09:51 -135.697302 0.3403 BFGS: 49 00:09:52 -135.708871 0.3552 BFGS: 50 00:09:52 -135.720961 0.3545 BFGS: 51 00:09:52 -135.747599 0.3417 BFGS: 52 00:09:52 -135.756964 0.3397 BFGS: 53 00:09:52 -135.766959 0.3339 BFGS: 54 00:09:52 -135.788977 0.3217 BFGS: 55 00:09:52 -135.813537 0.3154 BFGS: 56 00:09:52 -135.822661 0.3093 BFGS: 57 00:09:52 -135.849039 0.2981 BFGS: 58 00:09:52 -135.857535 0.3071 BFGS: 59 00:09:52 -135.867299 0.2952 BFGS: 60 00:09:52 -135.876247 0.2913 BFGS: 61 00:09:52 -135.885445 0.2869 BFGS: 62 00:09:52 -135.894544 0.2824 BFGS: 63 00:09:52 -135.903746 0.2786 BFGS: 64 00:09:52 -135.921133 0.2691 BFGS: 65 00:09:52 -135.934539 0.2605 BFGS: 66 00:09:52 -135.944099 0.2521 BFGS: 67 00:09:53 -135.954550 0.2498 BFGS: 68 00:09:53 -135.965545 0.2574 BFGS: 69 00:09:53 -135.975026 0.2713 BFGS: 70 00:09:53 -135.985142 0.1891 BFGS: 71 00:09:53 -136.010093 0.1826 BFGS: 72 00:09:53 -136.024197 0.1915 BFGS: 73 00:09:53 -136.037016 0.1956 BFGS: 74 00:09:53 -136.049444 0.1989 BFGS: 75 00:09:53 -136.061744 0.2095 BFGS: 76 00:09:53 -136.074021 0.2198 BFGS: 77 00:09:53 -136.086330 0.2294 BFGS: 78 00:09:53 -136.098688 0.2381 BFGS: 79 00:09:53 -136.111116 0.2462 BFGS: 80 00:09:53 -136.123617 0.2539 BFGS: 81 00:09:53 -136.139522 0.2620 BFGS: 82 00:09:53 -136.177638 0.2703 BFGS: 83 00:09:53 -136.190381 0.2759 BFGS: 84 00:09:53 -136.203187 0.2813 BFGS: 85 00:09:54 -136.220958 0.2856 BFGS: 86 00:09:54 -136.233925 0.2941 BFGS: 87 00:09:54 -136.246982 0.2997 BFGS: 88 00:09:54 -136.260086 0.3060 BFGS: 89 00:09:54 -136.273237 0.3124 BFGS: 90 00:09:54 -136.290122 0.3199 BFGS: 91 00:09:54 -136.303493 0.3253 BFGS: 92 00:09:54 -136.324605 0.3309 BFGS: 93 00:09:54 -136.338198 0.3370 BFGS: 94 00:09:54 -136.351838 0.3427 BFGS: 95 00:09:54 -136.365513 0.3482 BFGS: 96 00:09:54 -136.403494 0.3536 BFGS: 97 00:09:54 -136.417198 0.3588 BFGS: 98 00:09:54 -136.430921 0.3641 BFGS: 99 00:09:54 -136.444658 0.3693 BFGS: 100 00:09:54 -136.466870 0.3745 BFGS: 101 00:09:54 -136.481004 0.3818 BFGS: 102 00:09:55 -136.494911 0.3867 BFGS: 103 00:09:55 -136.508832 0.3923 BFGS: 104 00:09:55 -136.522756 0.3977 BFGS: 105 00:09:55 -136.536681 0.4031 BFGS: 106 00:09:55 -136.555867 0.4085 BFGS: 107 00:09:55 -136.569836 0.4147 BFGS: 108 00:09:55 -136.583782 0.4200 BFGS: 109 00:09:55 -136.597716 0.4255 BFGS: 110 00:09:55 -136.611626 0.4309 BFGS: 111 00:09:55 -136.633099 0.4372 BFGS: 112 00:09:55 -136.646998 0.4418 BFGS: 113 00:09:55 -136.666987 0.4469 BFGS: 114 00:09:55 -136.680879 0.4525 BFGS: 115 00:09:55 -136.694726 0.4579 BFGS: 116 00:09:55 -136.708528 0.4634 BFGS: 117 00:09:55 -136.722284 0.4689 BFGS: 118 00:09:56 -136.735991 0.4743 BFGS: 119 00:09:56 -136.759795 0.4775 BFGS: 120 00:09:56 -136.773340 0.4822 BFGS: 121 00:09:56 -136.786847 0.4875 BFGS: 122 00:09:56 -136.800295 0.4928 BFGS: 123 00:09:56 -136.813689 0.4982 BFGS: 124 00:09:56 -136.827031 0.5036 BFGS: 125 00:09:56 -136.840323 0.5091 BFGS: 126 00:09:56 -136.853568 0.5145 BFGS: 127 00:09:56 -136.873608 0.5200 BFGS: 128 00:09:56 -136.886892 0.5258 BFGS: 129 00:09:56 -136.900128 0.5313 BFGS: 130 00:09:56 -136.913498 0.5368 BFGS: 131 00:09:56 -136.926675 0.5423 BFGS: 132 00:09:57 -136.939827 0.5477 BFGS: 133 00:09:57 -136.993785 0.5531 BFGS: 134 00:09:57 -137.006916 0.5582 BFGS: 135 00:09:57 -137.020031 0.5634 BFGS: 136 00:09:57 -137.033142 0.5686 BFGS: 137 00:09:57 -137.046257 0.5737 BFGS: 138 00:09:57 -137.060360 0.5787 BFGS: 139 00:09:57 -137.113257 0.5839 BFGS: 140 00:09:57 -137.127495 0.5894 BFGS: 141 00:09:57 -137.141641 0.5944 BFGS: 142 00:09:57 -137.155703 0.5993 BFGS: 143 00:09:57 -137.170809 0.6043 BFGS: 144 00:09:57 -137.184895 0.6086 BFGS: 145 00:09:57 -137.198983 0.6128 BFGS: 146 00:09:57 -137.213084 0.6168 BFGS: 147 00:09:58 -137.251910 0.6206 BFGS: 148 00:09:58 -137.266128 0.6248 BFGS: 149 00:09:58 -137.280433 0.6286 BFGS: 150 00:09:58 -137.294838 0.6320 BFGS: 151 00:09:58 -137.309378 0.6350 BFGS: 152 00:09:58 -137.324102 0.6376 BFGS: 153 00:09:58 -137.343808 0.6422 BFGS: 154 00:09:58 -137.359113 0.6445 BFGS: 155 00:09:58 -137.374780 0.6463 BFGS: 156 00:09:58 -137.390891 0.6479 BFGS: 157 00:09:58 -137.450615 0.6478 BFGS: 158 00:09:59 -137.467371 0.6540 BFGS: 159 00:09:59 -137.484779 0.6640 BFGS: 160 00:09:59 -137.520959 0.6693 BFGS: 161 00:09:59 -137.540195 0.6817 BFGS: 162 00:09:59 -137.560747 0.6939 BFGS: 163 00:09:59 -137.582855 0.7056 BFGS: 164 00:09:59 -137.605079 0.7148 BFGS: 165 00:09:59 -137.673412 0.7254 BFGS: 166 00:09:59 -137.715154 0.7356 BFGS: 167 00:09:59 -137.741129 0.7471 BFGS: 168 00:09:59 -137.768668 0.7576 BFGS: 169 00:10:00 -137.797858 0.7676 BFGS: 170 00:10:00 -137.828740 0.7771 BFGS: 171 00:10:00 -137.866551 0.7862 BFGS: 172 00:10:00 -137.912736 0.7942 BFGS: 173 00:10:00 -137.948106 0.8029 BFGS: 174 00:10:00 -137.985222 0.8108 BFGS: 175 00:10:00 -137.889503 0.7531 BFGS: 176 00:10:00 -138.053919 0.8483 BFGS: 177 00:10:00 -138.205353 0.8306 BFGS: 178 00:10:00 -138.365525 0.7800 BFGS: 179 00:10:01 -138.474153 0.9480 BFGS: 180 00:10:01 -138.526036 1.1285 BFGS: 181 00:10:01 -138.607617 1.1994 BFGS: 182 00:10:01 -138.680075 1.1992 BFGS: 183 00:10:01 -138.749971 1.1597 BFGS: 184 00:10:01 -138.817187 1.1004 BFGS: 185 00:10:01 -138.881386 1.0324 BFGS: 186 00:10:01 -138.942326 0.9606 BFGS: 187 00:10:01 -138.999565 0.8877 BFGS: 188 00:10:02 -139.052647 0.8136 BFGS: 189 00:10:02 -139.101059 0.7380 BFGS: 190 00:10:02 -139.144139 0.6588 BFGS: 191 00:10:02 -139.185734 0.5799 BFGS: 192 00:10:02 -139.216974 0.4992 BFGS: 193 00:10:02 -139.380946 0.3997 BFGS: 194 00:10:02 -139.406811 0.2692 BFGS: 195 00:10:02 -139.427343 0.2842 BFGS: 196 00:10:02 -139.444901 0.3125 BFGS: 197 00:10:03 -139.460985 0.3187 BFGS: 198 00:10:03 -139.476056 0.3091 BFGS: 199 00:10:03 -139.495784 0.2887 BFGS: 200 00:10:03 -139.509052 0.2615 BFGS: 201 00:10:03 -139.552635 0.2252 BFGS: 202 00:10:03 -139.562675 0.1873 BFGS: 203 00:10:03 -139.608538 0.1543 BFGS: 204 00:10:03 -139.614768 0.1673 BFGS: 205 00:10:04 -139.619395 0.1469 BFGS: 206 00:10:04 -139.621696 0.1418 BFGS: 207 00:10:04 -139.623080 0.1571 BFGS: 208 00:10:04 -139.625429 0.1807 BFGS: 209 00:10:04 -139.628007 0.1992 BFGS: 210 00:10:04 -139.632201 0.2093 BFGS: 211 00:10:04 -139.637337 0.2128 BFGS: 212 00:10:04 -139.643664 0.2103 BFGS: 213 00:10:05 -139.651064 0.2042 BFGS: 214 00:10:05 -139.659323 0.1961 BFGS: 215 00:10:05 -139.668393 0.1842 BFGS: 216 00:10:05 -139.678004 0.1753 BFGS: 217 00:10:05 -139.687905 0.1804 BFGS: 218 00:10:05 -139.698093 0.1849 BFGS: 219 00:10:05 -139.708412 0.1873 BFGS: 220 00:10:05 -139.718665 0.1873 BFGS: 221 00:10:06 -139.728724 0.1844 BFGS: 222 00:10:06 -139.738453 0.1781 BFGS: 223 00:10:06 -139.708296 0.1679 BFGS: 224 00:10:06 -139.679663 0.1586 BFGS: 225 00:10:06 -139.687839 0.1479 BFGS: 226 00:10:06 -139.694950 0.1274 BFGS: 227 00:10:06 -139.701031 0.1474 BFGS: 228 00:10:06 -139.706080 0.1730 BFGS: 229 00:10:07 -139.710386 0.1968 BFGS: 230 00:10:07 -139.688768 0.2155 BFGS: 231 00:10:07 -139.677747 0.2264 BFGS: 232 00:10:07 -139.681098 0.2411 BFGS: 233 00:10:07 -139.684974 0.2513 BFGS: 234 00:10:07 -139.689376 0.2583 BFGS: 235 00:10:07 -139.694319 0.2626 BFGS: 236 00:10:07 -139.699773 0.2649 BFGS: 237 00:10:07 -139.706034 0.2653 BFGS: 238 00:10:08 -139.712395 0.2641 BFGS: 239 00:10:08 -139.720565 0.2612 BFGS: 240 00:10:08 -139.727391 0.2575 BFGS: 241 00:10:08 -139.734524 0.2522 BFGS: 242 00:10:08 -139.741747 0.2453 BFGS: 243 00:10:08 -139.748936 0.2372 BFGS: 244 00:10:08 -139.755972 0.2279 BFGS: 245 00:10:08 -139.786524 0.2179 BFGS: 246 00:10:08 -139.791713 0.2118 BFGS: 247 00:10:08 -139.796765 0.2033 BFGS: 248 00:10:08 -139.801436 0.1936 BFGS: 249 00:10:09 -139.805545 0.1822 BFGS: 250 00:10:09 -139.809013 0.1700 BFGS: 251 00:10:09 -139.811865 0.1582 BFGS: 252 00:10:09 -139.813954 0.1526 BFGS: 253 00:10:09 -139.815523 0.1508 BFGS: 254 00:10:09 -139.817021 0.1504 BFGS: 255 00:10:09 -139.776007 0.1474 BFGS: 256 00:10:09 -139.778478 0.1485 BFGS: 257 00:10:09 -139.734570 0.1445 BFGS: 258 00:10:09 -139.738564 0.1464 BFGS: 259 00:10:09 -139.742831 0.1559 BFGS: 260 00:10:09 -139.747681 0.1642 BFGS: 261 00:10:10 -139.752896 0.1707 BFGS: 262 00:10:10 -139.758472 0.1767 BFGS: 263 00:10:10 -139.764375 0.1818 BFGS: 264 00:10:10 -139.770596 0.1864 BFGS: 265 00:10:10 -139.782944 0.1916 BFGS: 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-140.107827 0.2060 BFGS: 293 00:10:12 -140.118284 0.2028 BFGS: 294 00:10:12 -140.127911 0.1987 BFGS: 295 00:10:13 -140.147812 0.1954 BFGS: 296 00:10:13 -140.180851 0.1895 BFGS: 297 00:10:13 -140.187864 0.1819 BFGS: 298 00:10:13 -140.193753 0.1732 BFGS: 299 00:10:13 -140.241808 0.1580 BFGS: 300 00:10:13 -140.246277 0.1424 BFGS: 301 00:10:13 -140.248548 0.1359 BFGS: 302 00:10:13 -140.250602 0.1329 BFGS: 303 00:10:13 -140.251342 0.1368 BFGS: 304 00:10:13 -140.252026 0.1483 BFGS: 305 00:10:13 -140.252260 0.1564 BFGS: 306 00:10:14 -140.252431 0.1645 BFGS: 307 00:10:14 -140.252537 0.1668 BFGS: 308 00:10:14 -140.252612 0.1660 BFGS: 309 00:10:14 -140.252730 0.1611 BFGS: 310 00:10:14 -140.252849 0.1526 BFGS: 311 00:10:14 -140.252914 0.1466 BFGS: 312 00:10:14 -140.253035 0.1435 BFGS: 313 00:10:14 -140.253044 0.1441 BFGS: 314 00:10:14 -140.252958 0.1466 BFGS: 315 00:10:14 -140.252955 0.1492 BFGS: 316 00:10:15 -140.252954 0.1518 BFGS: 317 00:10:15 -140.252956 0.1537 BFGS: 318 00:10:15 -140.252964 0.1554 BFGS: 319 00:10:15 -140.252973 0.1558 BFGS: 320 00:10:15 -140.252981 0.1556 BFGS: 321 00:10:15 -140.252985 0.1551 BFGS: 322 00:10:15 -140.252988 0.1549 BFGS: 323 00:10:15 -140.252988 0.1549 BFGS: 324 00:10:15 -140.252988 0.1550 BFGS: 325 00:10:15 -140.252988 0.1551 BFGS: 326 00:10:15 -140.252988 0.1552 BFGS: 327 00:10:16 -140.252988 0.1553 BFGS: 328 00:10:16 -140.252988 0.1554 BFGS: 329 00:10:16 -140.252988 0.1554 BFGS: 330 00:10:16 -140.252988 0.1554 BFGS: 331 00:10:16 -140.252988 0.1553 BFGS: 332 00:10:16 -140.252989 0.1553 BFGS: 333 00:10:16 -140.252989 0.1552 BFGS: 334 00:10:16 -140.252991 0.1550 BFGS: 335 00:10:16 -140.252993 0.1548 BFGS: 336 00:10:16 -140.252997 0.1544 BFGS: 337 00:10:16 -140.253005 0.1538 BFGS: 338 00:10:17 -140.253022 0.1528 BFGS: 339 00:10:17 -140.253060 0.1511 BFGS: 340 00:10:17 -140.253152 0.1484 BFGS: 341 00:10:17 -140.253375 0.1440 BFGS: 342 00:10:17 -140.253933 0.1368 BFGS: 343 00:10:17 -140.255341 0.1400 BFGS: 344 00:10:17 -140.258897 0.1570 BFGS: 345 00:10:17 -140.264919 0.1717 BFGS: 346 00:10:17 -140.273647 0.1791 BFGS: 347 00:10:17 -140.287116 0.1828 BFGS: 348 00:10:18 -140.303578 0.1777 BFGS: 349 00:10:18 -140.335245 0.1730 BFGS: 350 00:10:18 -140.356202 0.1683 BFGS: 351 00:10:18 -140.375105 0.1468 BFGS: 352 00:10:18 -140.399316 0.1141 BFGS: 353 00:10:18 -140.415226 0.0633 BFGS: 354 00:10:18 -140.374703 0.0392 BFGS: 355 00:10:18 -140.273930 0.1247 BFGS: 356 00:10:18 -140.274940 0.1242 BFGS: 357 00:10:18 -140.277249 0.0924 BFGS: 358 00:10:19 -140.279841 0.0811 BFGS: 359 00:10:19 -140.277272 0.0793 BFGS: 360 00:10:19 -140.277398 0.0894 BFGS: 361 00:10:19 -140.284586 0.0895 BFGS: 362 00:10:19 -140.297753 0.0599 BFGS: 363 00:10:19 -140.301997 0.0539 BFGS: 364 00:10:19 -140.309377 0.0258 BFGS: 365 00:10:19 -140.309673 0.0064 BFGS: 366 00:10:19 -140.309693 0.0037 BFGS: 367 00:10:19 -140.309689 0.0012 BFGS: 368 00:10:19 -140.309684 0.0004 BFGS: 369 00:10:20 -140.309682 0.0002 BFGS: 370 00:10:20 -140.309682 0.0001 BFGS: 371 00:10:20 -140.309682 0.0000 BFGS: 372 00:10:20 -140.309682 0.0000 BFGS: 373 00:10:20 -140.309682 0.0000 BFGS: 374 00:10:20 -140.309682 0.0000 BFGS: 375 00:10:20 -140.309682 0.0000 BFGS: 376 00:10:20 -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