element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B12C14D_mP58_13_g_6g_7g_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.6247', '0.21182772', '0.92410084', '149.427', '0.74848031', '0.1444119', '0.15128829', '0.5716243', '0.45101908', '0.31350326', '0.079790786', '0.14143022', '0.45847379', '0.81351611', '0.23613523', '0.46296747', '0.80939105', '0.27924161', '0.77846022', '0.92496247', '0.063045664', '0.9078797', '0.34398417', '0.35772669', '0.306988', '0.080204162', '0.3547766', '0.41184825', '0.75915637', '0.0099477494', '0.0025137449', '0.47051573', '0.18210536', '0.14666458', '0.52660447', '0.25059258', '0.3158033', '0.71605642', '0.31409045', '0.30893703', '0.64557768', '0.24426056', '0.51141872', '0.88087694', '0.3487439', '0.24865549', '0.01017775'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.8555881 0.15128829 0.5727876 ] [0.54898092 0.31350326 0.37122829] [0.85856978 0.45847379 0.32791411] [0.76386477 0.46296747 0.42674418] [0.72075839 0.77846022 0.35427914] [0.93695434 0.9078797 0.71906149] [0.64227331 0.306988 0.27752253] [0.6452234 0.41184825 0.59562023] [0.99005225 0.00251374 0.53943202] [0.81789464 0.14666458 0.65550089] [0.74940742 0.3158033 0.53453616] [0.68590955 0.30893703 0.66851277] [0.75573944 0.51141872 0.36338362] [0.6512561 0.24865549 0.33856615] [0. 0.25151969 0.25 ]] spacegroup = 13 cell = [[9.0333, 0, 0], [0, 3.7334, 0], [2.0057347018595, 0, 16.163025623495]] ========================================= Step Time Energy fmax BFGS: 0 13:22:18 -219.152207 16.3264 BFGS: 1 13:22:18 -228.325367 13.3082 BFGS: 2 13:22:18 -234.079657 9.2648 BFGS: 3 13:22:18 -235.971797 6.8160 BFGS: 4 13:22:18 -237.971456 7.1525 BFGS: 5 13:22:19 -238.926038 12.8661 BFGS: 6 13:22:19 -238.262177 6.8052 BFGS: 7 13:22:20 -239.680172 3.2975 BFGS: 8 13:22:20 -240.185539 7.8053 BFGS: 9 13:22:20 -240.537001 2.9680 BFGS: 10 13:22:21 -240.305063 6.5907 BFGS: 11 13:22:21 -240.517637 10.1266 BFGS: 12 13:22:22 -240.659088 5.6081 BFGS: 13 13:22:22 -240.797683 1.7232 BFGS: 14 13:22:23 -240.835174 1.9175 BFGS: 15 13:22:23 -240.921049 1.1491 BFGS: 16 13:22:24 -240.963300 2.2074 BFGS: 17 13:22:24 -241.000383 5.4552 BFGS: 18 13:22:25 -241.096777 2.5439 BFGS: 19 13:22:25 -241.448733 4.5969 BFGS: 20 13:22:25 -242.429589 3.4243 BFGS: 21 13:22:26 -241.941365 8.2916 BFGS: 22 13:22:26 -242.863903 1.1107 BFGS: 23 13:22:27 -243.002293 0.7365 BFGS: 24 13:22:27 -243.223214 3.2057 BFGS: 25 13:22:27 -243.328063 1.7070 BFGS: 26 13:22:28 -243.410114 1.2410 BFGS: 27 13:22:28 -243.504708 1.0072 BFGS: 28 13:22:29 -243.523454 0.3498 BFGS: 29 13:22:29 -243.548842 0.2422 BFGS: 30 13:22:30 -243.561525 0.7314 BFGS: 31 13:22:30 -243.570522 0.4336 BFGS: 32 13:22:30 -243.583460 0.5665 BFGS: 33 13:22:31 -243.588355 0.3699 BFGS: 34 13:22:31 -243.600730 0.5006 BFGS: 35 13:22:32 -243.633116 0.9009 BFGS: 36 13:22:33 -243.650493 0.9299 BFGS: 37 13:22:33 -243.673458 0.6678 BFGS: 38 13:22:33 -243.697293 0.3956 BFGS: 39 13:22:34 -243.731310 0.8278 BFGS: 40 13:22:34 -243.761124 1.2135 BFGS: 41 13:22:35 -243.794329 1.1313 BFGS: 42 13:22:35 -243.816287 0.9388 BFGS: 43 13:22:36 -243.831411 0.3328 BFGS: 44 13:22:36 -243.844311 0.2443 BFGS: 45 13:22:37 -243.853457 0.7615 BFGS: 46 13:22:37 -243.860667 0.5486 BFGS: 47 13:22:38 -243.869985 0.2704 BFGS: 48 13:22:38 -243.877795 0.2407 BFGS: 49 13:22:39 -243.885701 0.3378 BFGS: 50 13:22:39 -243.898754 0.3188 BFGS: 51 13:22:40 -243.910690 0.4738 BFGS: 52 13:22:40 -243.927615 0.4630 BFGS: 53 13:22:40 -243.938919 0.3960 BFGS: 54 13:22:41 -243.956681 0.6108 BFGS: 55 13:22:41 -243.973807 0.6426 BFGS: 56 13:22:42 -243.992094 0.6867 BFGS: 57 13:22:42 -244.005833 0.5111 BFGS: 58 13:22:43 -244.025783 0.4758 BFGS: 59 13:22:43 -244.038839 0.4271 BFGS: 60 13:22:44 -244.048329 0.2603 BFGS: 61 13:22:44 -244.058609 0.9742 BFGS: 62 13:22:45 -244.070958 0.8450 BFGS: 63 13:22:46 -244.084712 0.2163 BFGS: 64 13:22:47 -244.093125 0.1465 BFGS: 65 13:22:48 -244.097908 0.3250 BFGS: 66 13:22:49 -244.108146 0.4396 BFGS: 67 13:22:49 -244.114054 0.4103 BFGS: 68 13:22:50 -244.121994 0.2324 BFGS: 69 13:22:51 -244.130117 0.2314 BFGS: 70 13:22:52 -244.137219 0.3547 BFGS: 71 13:22:52 -244.145062 0.2958 BFGS: 72 13:22:53 -244.153807 0.1776 BFGS: 73 13:22:53 -244.161791 0.3246 BFGS: 74 13:22:54 -244.169701 0.6076 BFGS: 75 13:22:55 -244.175579 0.3731 BFGS: 76 13:22:56 -244.179384 0.1542 BFGS: 77 13:22:56 -244.182638 0.2905 BFGS: 78 13:22:57 -244.185372 0.2775 BFGS: 79 13:22:57 -244.192278 0.3369 BFGS: 80 13:22:58 -244.198160 0.2107 BFGS: 81 13:22:59 -244.203270 0.1040 BFGS: 82 13:23:00 -244.206484 0.2855 BFGS: 83 13:23:01 -244.208750 0.1846 BFGS: 84 13:23:01 -244.213654 0.1988 BFGS: 85 13:23:02 -244.218923 0.2549 BFGS: 86 13:23:03 -244.227783 0.2383 BFGS: 87 13:23:03 -244.231569 0.1706 BFGS: 88 13:23:04 -244.234385 0.2253 BFGS: 89 13:23:04 -244.237223 0.2835 BFGS: 90 13:23:05 -244.241332 0.3166 BFGS: 91 13:23:05 -244.247785 0.2005 BFGS: 92 13:23:06 -244.250493 0.1437 BFGS: 93 13:23:06 -244.252186 0.2023 BFGS: 94 13:23:06 -244.253992 0.1896 BFGS: 95 13:23:07 -244.254723 0.2255 BFGS: 96 13:23:07 -244.260526 0.1361 BFGS: 97 13:23:08 -244.263609 0.2390 BFGS: 98 13:23:08 -244.266968 0.1875 BFGS: 99 13:23:09 -244.269815 0.1087 BFGS: 100 13:23:10 -244.283177 0.0998 BFGS: 101 13:23:11 -244.288574 0.0943 BFGS: 102 13:23:11 -244.293337 0.1893 BFGS: 103 13:23:12 -244.296109 0.1617 BFGS: 104 13:23:12 -244.301630 0.2573 BFGS: 105 13:23:13 -244.306609 0.2571 BFGS: 106 13:23:14 -244.310497 0.2815 BFGS: 107 13:23:14 -244.315955 0.2684 BFGS: 108 13:23:15 -244.325683 0.3283 BFGS: 109 13:23:16 -244.330427 0.2789 BFGS: 110 13:23:16 -244.336249 0.2478 BFGS: 111 13:23:17 -244.342966 0.2386 BFGS: 112 13:23:18 -244.344638 0.2265 BFGS: 113 13:23:18 -244.351170 0.1828 BFGS: 114 13:23:19 -244.356627 0.2091 BFGS: 115 13:23:19 -244.362383 0.1431 BFGS: 116 13:23:20 -244.369021 0.1494 BFGS: 117 13:23:21 -244.374403 0.1906 BFGS: 118 13:23:21 -244.381511 0.2095 BFGS: 119 13:23:22 -244.394996 0.1772 BFGS: 120 13:23:23 -244.404935 0.1585 BFGS: 121 13:23:23 -244.415490 0.1495 BFGS: 122 13:23:24 -244.428817 0.1599 BFGS: 123 13:23:24 -244.438751 0.2079 BFGS: 124 13:23:25 -244.451333 0.2349 BFGS: 125 13:23:26 -244.458290 0.5170 BFGS: 126 13:23:26 -244.463881 0.4185 BFGS: 127 13:23:27 -244.469850 0.5524 BFGS: 128 13:23:28 -244.474381 0.3478 BFGS: 129 13:23:28 -244.482640 0.3323 BFGS: 130 13:23:29 -244.489528 0.3976 BFGS: 131 13:23:29 -244.496715 0.4376 BFGS: 132 13:23:30 -244.499947 0.4160 BFGS: 133 13:23:30 -244.505592 0.3532 BFGS: 134 13:23:31 -244.508516 0.2657 BFGS: 135 13:23:32 -244.513294 0.1560 BFGS: 136 13:23:32 -244.516878 0.1317 BFGS: 137 13:23:33 -244.521034 0.1625 BFGS: 138 13:23:33 -244.526205 0.2214 BFGS: 139 13:23:34 -244.529683 0.2326 BFGS: 140 13:23:34 -244.532642 0.2228 BFGS: 141 13:23:34 -244.536128 0.3099 BFGS: 142 13:23:35 -244.539061 0.3653 BFGS: 143 13:23:35 -244.541056 0.2604 BFGS: 144 13:23:36 -244.542218 0.1605 BFGS: 145 13:23:37 -244.543123 0.1111 BFGS: 146 13:23:37 -244.544215 0.1421 BFGS: 147 13:23:38 -244.545246 0.1603 BFGS: 148 13:23:38 -244.546264 0.1663 BFGS: 149 13:23:39 -244.547399 0.1772 BFGS: 150 13:23:39 -244.548779 0.2388 BFGS: 151 13:23:40 -244.550624 0.1885 BFGS: 152 13:23:40 -244.545611 0.1014 BFGS: 153 13:23:41 -244.554783 0.0918 BFGS: 154 13:23:41 -244.555709 0.0910 BFGS: 155 13:23:42 -244.556578 0.2037 BFGS: 156 13:23:42 -244.550480 0.1009 BFGS: 157 13:23:43 -244.556970 0.1258 BFGS: 158 13:23:43 -244.557318 0.0859 BFGS: 159 13:23:44 -244.557830 0.1957 BFGS: 160 13:23:45 -244.552159 0.2306 BFGS: 161 13:23:45 -244.550895 0.1857 BFGS: 162 13:23:45 -244.553906 0.1038 BFGS: 163 13:23:46 -244.556210 0.1669 BFGS: 164 13:23:46 -244.557786 0.2104 BFGS: 165 13:23:47 -244.567113 0.2573 BFGS: 166 13:23:47 -244.562024 0.2197 BFGS: 167 13:23:48 -244.569144 0.2343 BFGS: 168 13:23:48 -244.575846 0.2098 BFGS: 169 13:23:49 -244.564035 0.4498 BFGS: 170 13:23:49 -244.568254 0.2434 BFGS: 171 13:23:50 -244.569672 0.1670 BFGS: 172 13:23:50 -244.580206 0.1229 BFGS: 173 13:23:51 -244.582017 0.1284 BFGS: 174 13:23:51 -244.586131 0.1879 BFGS: 175 13:23:52 -244.577557 0.2226 BFGS: 176 13:23:53 -244.578353 0.1835 BFGS: 177 13:23:53 -244.581717 0.1649 BFGS: 178 13:23:54 -244.584630 0.1730 BFGS: 179 13:23:54 -244.594627 0.2361 BFGS: 180 13:23:55 -244.591191 0.2221 BFGS: 181 13:23:56 -244.600676 0.2224 BFGS: 182 13:23:56 -244.597456 0.2696 BFGS: 183 13:23:57 -244.604378 0.2312 BFGS: 184 13:23:57 -244.606309 0.2350 BFGS: 185 13:23:58 -244.609144 0.2342 BFGS: 186 13:23:59 -244.605254 0.2259 BFGS: 187 13:23:59 -244.607638 0.2403 BFGS: 188 13:23:59 -244.612810 0.2234 BFGS: 189 13:24:00 -244.615397 0.2208 BFGS: 190 13:24:00 -244.616606 0.2019 BFGS: 191 13:24:00 -244.618933 0.1923 BFGS: 192 13:24:01 -244.623113 0.1785 BFGS: 193 13:24:02 -244.625138 0.1667 BFGS: 194 13:24:02 -244.626854 0.1511 BFGS: 195 13:24:03 -244.629037 0.1676 BFGS: 196 13:24:03 -244.629971 0.1206 BFGS: 197 13:24:04 -244.628998 0.1236 BFGS: 198 13:24:04 -244.630147 0.0831 BFGS: 199 13:24:05 -244.631239 0.1541 BFGS: 200 13:24:06 -244.636681 0.1432 BFGS: 201 13:24:06 -244.632932 0.2142 BFGS: 202 13:24:07 -244.633615 0.2731 BFGS: 203 13:24:08 -244.637241 0.3055 BFGS: 204 13:24:08 -244.634366 0.3617 BFGS: 205 13:24:08 -244.639813 0.4190 BFGS: 206 13:24:08 -244.637665 0.4384 BFGS: 207 13:24:08 -244.640913 0.4382 BFGS: 208 13:24:08 -244.642801 0.3737 BFGS: 209 13:24:09 -244.644846 0.2933 BFGS: 210 13:24:09 -244.645745 0.1164 BFGS: 211 13:24:09 -244.647038 0.1258 BFGS: 212 13:24:09 -244.643546 0.2640 BFGS: 213 13:24:09 -244.643944 0.1990 BFGS: 214 13:24:09 -244.644532 0.2358 BFGS: 215 13:24:09 -244.647925 0.1140 BFGS: 216 13:24:09 -244.649026 0.1675 BFGS: 217 13:24:09 -244.652451 0.2307 BFGS: 218 13:24:09 -244.654081 0.2137 BFGS: 219 13:24:10 -244.653033 0.1229 BFGS: 220 13:24:10 -244.654897 0.1145 BFGS: 221 13:24:10 -244.656607 0.1296 BFGS: 222 13:24:10 -244.658367 0.1191 BFGS: 223 13:24:10 -244.661881 0.2049 BFGS: 224 13:24:10 -244.662486 0.2218 BFGS: 225 13:24:10 -244.664228 0.2124 BFGS: 226 13:24:10 -244.665738 0.2165 BFGS: 227 13:24:10 -244.664448 0.1470 BFGS: 228 13:24:11 -244.666706 0.1305 BFGS: 229 13:24:11 -244.667856 0.1188 BFGS: 230 13:24:11 -244.669205 0.1246 BFGS: 231 13:24:11 -244.670640 0.1591 BFGS: 232 13:24:11 -244.673388 0.1573 BFGS: 233 13:24:12 -244.674382 0.1459 BFGS: 234 13:24:12 -244.676387 0.1641 BFGS: 235 13:24:13 -244.677806 0.2087 BFGS: 236 13:24:13 -244.679543 0.2451 BFGS: 237 13:24:13 -244.679661 0.2850 BFGS: 238 13:24:14 -244.682020 0.3156 BFGS: 239 13:24:14 -244.681886 0.3357 BFGS: 240 13:24:14 -244.684019 0.3359 BFGS: 241 13:24:15 -244.679314 0.3259 BFGS: 242 13:24:15 -244.680579 0.3304 BFGS: 243 13:24:15 -244.682559 0.2104 BFGS: 244 13:24:16 -244.682549 0.1198 BFGS: 245 13:24:16 -244.683192 0.0563 BFGS: 246 13:24:17 -244.683463 0.0607 BFGS: 247 13:24:17 -244.683935 0.0586 BFGS: 248 13:24:18 -244.684264 0.0694 BFGS: 249 13:24:18 -244.688849 0.0831 BFGS: 250 13:24:19 -244.688464 0.0956 BFGS: 251 13:24:19 -244.684428 0.1070 BFGS: 252 13:24:19 -244.685600 0.1196 BFGS: 253 13:24:20 -244.686606 0.1293 BFGS: 254 13:24:20 -244.688847 0.1391 BFGS: 255 13:24:21 -244.690110 0.1493 BFGS: 256 13:24:21 -244.691456 0.1593 BFGS: 257 13:24:21 -244.693908 0.1683 BFGS: 258 13:24:22 -244.695164 0.1798 BFGS: 259 13:24:22 -244.696397 0.1823 BFGS: 260 13:24:22 -244.697522 0.1792 BFGS: 261 13:24:23 -244.698174 0.1257 BFGS: 262 13:24:23 -244.700071 0.0855 BFGS: 263 13:24:24 -244.702086 0.0837 BFGS: 264 13:24:24 -244.702764 0.0836 BFGS: 265 13:24:25 -244.703852 0.1388 BFGS: 266 13:24:25 -244.713070 0.3180 BFGS: 267 13:24:25 -244.709769 0.7627 BFGS: 268 13:24:26 -244.707652 0.3334 BFGS: 269 13:24:26 -244.721986 0.2800 BFGS: 270 13:24:27 -244.724251 0.2033 BFGS: 271 13:24:28 -244.715710 0.1536 BFGS: 272 13:24:28 -244.720462 0.1485 BFGS: 273 13:24:28 -244.721209 0.2774 BFGS: 274 13:24:29 -244.736141 0.3868 BFGS: 275 13:24:29 -244.723810 0.1974 BFGS: 276 13:24:30 -244.731031 0.1144 BFGS: 277 13:24:30 -244.724995 0.0750 BFGS: 278 13:24:31 -244.732079 0.0881 BFGS: 279 13:24:31 -244.733312 0.0894 BFGS: 280 13:24:32 -244.734059 0.1119 BFGS: 281 13:24:32 -244.741686 0.1792 BFGS: 282 13:24:33 -244.728287 0.1624 BFGS: 283 13:24:33 -244.735777 0.3040 BFGS: 284 13:24:34 -244.737477 0.1773 BFGS: 285 13:24:34 -244.745223 0.2800 BFGS: 286 13:24:35 -244.735109 0.2059 BFGS: 287 13:24:36 -244.744431 0.2593 BFGS: 288 13:24:36 -244.748598 0.1644 BFGS: 289 13:24:36 -244.749747 0.2305 BFGS: 290 13:24:37 -244.744939 0.1799 BFGS: 291 13:24:37 -244.744506 0.1797 BFGS: 292 13:24:38 -244.745485 0.1854 BFGS: 293 13:24:38 -244.753939 0.2428 BFGS: 294 13:24:38 -244.748281 0.1761 BFGS: 295 13:24:39 -244.754620 0.2287 BFGS: 296 13:24:39 -244.749528 0.1905 BFGS: 297 13:24:40 -244.742170 0.1648 BFGS: 298 13:24:40 -244.757474 0.2184 BFGS: 299 13:24:41 -244.750599 0.1647 BFGS: 300 13:24:42 -244.752788 0.1774 BFGS: 301 13:24:42 -244.753851 0.1593 BFGS: 302 13:24:43 -244.761881 0.1668 BFGS: 303 13:24:44 -244.763108 0.1656 BFGS: 304 13:24:44 -244.756492 0.1408 BFGS: 305 13:24:45 -244.765665 0.1504 BFGS: 306 13:24:46 -244.767045 0.1468 BFGS: 307 13:24:46 -244.768454 0.1419 BFGS: 308 13:24:47 -244.771786 0.1397 BFGS: 309 13:24:47 -244.771500 0.1560 BFGS: 310 13:24:48 -244.773140 0.1434 BFGS: 311 13:24:48 -244.774652 0.1674 BFGS: 312 13:24:48 -244.776392 0.1240 BFGS: 313 13:24:49 -244.777935 0.1721 BFGS: 314 13:24:49 -244.779653 0.1542 BFGS: 315 13:24:50 -244.781304 0.1742 BFGS: 316 13:24:50 -244.783019 0.1780 BFGS: 317 13:24:51 -244.784763 0.1824 BFGS: 318 13:24:51 -244.781304 0.1339 BFGS: 319 13:24:52 -244.790858 0.2247 BFGS: 320 13:24:52 -244.786195 0.1583 BFGS: 321 13:24:53 -244.794483 0.2412 BFGS: 322 13:24:54 -244.795254 0.2431 BFGS: 323 13:24:54 -244.797332 0.2409 BFGS: 324 13:24:55 -244.794074 0.1988 BFGS: 325 13:24:55 -244.802430 0.2809 BFGS: 326 13:24:56 -244.797803 0.2184 BFGS: 327 13:24:56 -244.806154 0.2906 BFGS: 328 13:24:57 -244.808439 0.2962 BFGS: 329 13:24:57 -244.803741 0.2644 BFGS: 330 13:24:58 -244.812167 0.3129 BFGS: 331 13:24:58 -244.807460 0.2727 BFGS: 332 13:24:59 -244.809288 0.2692 BFGS: 333 13:24:59 -244.811049 0.2884 BFGS: 334 13:25:00 -244.812836 0.2713 BFGS: 335 13:25:00 -244.814531 0.2961 BFGS: 336 13:25:01 -244.814836 0.2853 BFGS: 337 13:25:01 -244.818946 0.3019 BFGS: 338 13:25:02 -244.820547 0.3175 BFGS: 339 13:25:02 -244.822407 0.2987 BFGS: 340 13:25:02 -244.823801 0.3399 BFGS: 341 13:25:03 -244.825394 0.2838 BFGS: 342 13:25:03 -244.826629 0.3325 BFGS: 343 13:25:04 -244.827986 0.3226 BFGS: 344 13:25:04 -244.829197 0.3257 BFGS: 345 13:25:05 -244.830476 0.3397 BFGS: 346 13:25:05 -244.831579 0.3262 BFGS: 347 13:25:06 -244.832588 0.3431 BFGS: 348 13:25:06 -244.833542 0.3366 BFGS: 349 13:25:06 -244.831770 0.3328 BFGS: 350 13:25:07 -244.832974 0.3518 BFGS: 351 13:25:08 -244.836618 0.3187 BFGS: 352 13:25:08 -244.837188 0.3230 BFGS: 353 13:25:08 -244.839388 0.3281 BFGS: 354 13:25:09 -244.839858 0.3312 BFGS: 355 13:25:09 -244.838158 0.3260 BFGS: 356 13:25:10 -244.834891 0.3265 BFGS: 357 13:25:10 -244.837771 0.3425 BFGS: 358 13:25:10 -244.844686 0.3278 BFGS: 359 13:25:11 -244.844938 0.3189 BFGS: 360 13:25:11 -244.840717 0.3210 BFGS: 361 13:25:12 -244.845697 0.3239 BFGS: 362 13:25:12 -244.841391 0.2917 BFGS: 363 13:25:12 -244.840372 0.3116 BFGS: 364 13:25:13 -244.844175 0.2813 BFGS: 365 13:25:13 -244.840072 0.2890 BFGS: 366 13:25:14 -244.837790 0.2704 BFGS: 367 13:25:14 -244.843028 0.2683 BFGS: 368 13:25:15 -244.838899 0.2587 BFGS: 369 13:25:16 -244.839191 0.2431 BFGS: 370 13:25:16 -244.839732 0.2220 BFGS: 371 13:25:16 -244.840248 0.2164 BFGS: 372 13:25:16 -244.841141 0.1800 BFGS: 373 13:25:17 -244.848244 0.2030 BFGS: 374 13:25:17 -244.848723 0.1629 BFGS: 375 13:25:18 -244.849177 0.1683 BFGS: 376 13:25:18 -244.850937 0.1167 BFGS: 377 13:25:19 -244.851207 0.1457 BFGS: 378 13:25:19 -244.853086 0.0875 BFGS: 379 13:25:20 -244.853418 0.0911 BFGS: 380 13:25:20 -244.856347 0.0765 BFGS: 381 13:25:20 -244.856847 0.0674 BFGS: 382 13:25:21 -244.857581 0.1126 BFGS: 383 13:25:21 -244.857614 0.1134 BFGS: 384 13:25:22 -244.856220 0.1262 BFGS: 385 13:25:22 -244.856710 0.1333 BFGS: 386 13:25:22 -244.858611 0.1408 BFGS: 387 13:25:23 -244.859302 0.1465 BFGS: 388 13:25:23 -244.859953 0.1532 BFGS: 389 13:25:24 -244.860710 0.1493 BFGS: 390 13:25:24 -244.860460 0.1528 BFGS: 391 13:25:25 -244.859873 0.1387 BFGS: 392 13:25:25 -244.860614 0.1550 BFGS: 393 13:25:26 -244.861446 0.1477 BFGS: 394 13:25:26 -244.861639 0.1756 BFGS: 395 13:25:27 -244.863849 0.1482 BFGS: 396 13:25:27 -244.866562 0.1653 BFGS: 397 13:25:27 -244.869519 0.1603 BFGS: 398 13:25:28 -244.869614 0.1673 BFGS: 399 13:25:28 -244.869845 0.1791 BFGS: 400 13:25:28 -244.871508 0.1874 BFGS: 401 13:25:29 -244.871918 0.2058 BFGS: 402 13:25:29 -244.877201 0.2113 BFGS: 403 13:25:29 -244.878086 0.2214 BFGS: 404 13:25:30 -244.877120 0.2273 BFGS: 405 13:25:30 -244.877802 0.2366 BFGS: 406 13:25:31 -244.878553 0.2375 BFGS: 407 13:25:31 -244.880868 0.2386 BFGS: 408 13:25:32 -244.881491 0.2391 BFGS: 409 13:25:32 -244.882126 0.2356 BFGS: 410 13:25:33 -244.882755 0.2321 BFGS: 411 13:25:33 -244.883388 0.2269 BFGS: 412 13:25:34 -244.884011 0.2208 BFGS: 413 13:25:34 -244.884628 0.2144 BFGS: 414 13:25:34 -244.885294 0.2058 BFGS: 415 13:25:35 -244.885882 0.1990 BFGS: 416 13:25:35 -244.886452 0.1868 BFGS: 417 13:25:35 -244.886992 0.1827 BFGS: 418 13:25:36 -244.888012 0.1610 BFGS: 419 13:25:36 -244.888463 0.1734 BFGS: 420 13:25:37 -244.888951 0.1337 BFGS: 421 13:25:37 -244.889325 0.1467 BFGS: 422 13:25:38 -244.890747 0.1232 BFGS: 423 13:25:38 -244.891059 0.1202 BFGS: 424 13:25:38 -244.895147 0.1029 BFGS: 425 13:25:39 -244.895385 0.1057 BFGS: 426 13:25:39 -244.893774 0.0799 BFGS: 427 13:25:40 -244.891619 0.0804 BFGS: 428 13:25:40 -244.891745 0.0635 BFGS: 429 13:25:40 -244.891828 0.0381 BFGS: 430 13:25:41 -244.890660 0.0407 BFGS: 431 13:25:41 -244.889266 0.0521 BFGS: 432 13:25:41 -244.889286 0.0477 BFGS: 433 13:25:41 -244.889312 0.0296 BFGS: 434 13:25:42 -244.889344 0.0208 BFGS: 435 13:25:42 -244.889360 0.0221 BFGS: 436 13:25:43 -244.889383 0.0138 BFGS: 437 13:25:43 -244.889412 0.0361 BFGS: 438 13:25:44 -244.889444 0.0281 BFGS: 439 13:25:44 -244.889481 0.0355 BFGS: 440 13:25:44 -244.889527 0.0345 BFGS: 441 13:25:45 -244.889589 0.0363 BFGS: 442 13:25:45 -244.892307 0.0383 BFGS: 443 13:25:46 -244.892442 0.0384 BFGS: 444 13:25:46 -244.892668 0.0405 BFGS: 445 13:25:47 -244.893042 0.0389 BFGS: 446 13:25:47 -244.888511 0.0821 BFGS: 447 13:25:47 -244.888724 0.0667 BFGS: 448 13:25:48 -244.893288 0.0134 BFGS: 449 13:25:48 -244.893363 0.0116 BFGS: 450 13:25:49 -244.888640 0.0632 BFGS: 451 13:25:49 -244.888801 0.0580 BFGS: 452 13:25:50 -244.893202 0.0094 BFGS: 453 13:25:50 -244.893362 0.0103 BFGS: 454 13:25:50 -244.888654 0.0608 BFGS: 455 13:25:50 -244.888827 0.0572 BFGS: 456 13:25:51 -244.893167 0.0128 BFGS: 457 13:25:51 -244.893358 0.0094 BFGS: 458 13:25:52 -244.888668 0.0596 BFGS: 459 13:25:52 -244.888851 0.0574 BFGS: 460 13:25:52 -244.893161 0.0144 BFGS: 461 13:25:53 -244.893360 0.0084 BFGS: 462 13:25:53 -244.888679 0.0597 BFGS: 463 13:25:53 -244.893452 0.0109 BFGS: 464 13:25:54 -244.888834 0.0580 BFGS: 465 13:25:54 -244.888864 0.0577 BFGS: 466 13:25:54 -244.893216 0.0158 BFGS: 467 13:25:55 -244.893378 0.0095 BFGS: 468 13:25:55 -244.888707 0.0597 BFGS: 469 13:25:56 -244.893463 0.0084 BFGS: 470 13:25:56 -244.888878 0.0579 BFGS: 471 13:25:57 -244.893478 0.0093 BFGS: 472 13:25:57 -244.893486 0.0099 BFGS: 473 13:25:58 -244.888865 0.0601 BFGS: 474 13:25:58 -244.888915 0.0592 BFGS: 475 13:25:59 -244.893390 0.0101 BFGS: 476 13:25:59 -244.893532 0.0080 BFGS: 477 13:26:00 -244.895301 0.0718 BFGS: 478 13:26:00 -244.893563 0.0112 BFGS: 479 13:26:01 -244.893580 0.0099 BFGS: 480 13:26:02 -244.895284 0.0725 BFGS: 481 13:26:02 -244.893606 0.0096 BFGS: 482 13:26:02 -244.893624 0.0092 BFGS: 483 13:26:02 -244.899570 0.0827 BFGS: 484 13:26:03 -244.893653 0.0094 BFGS: 485 13:26:03 -244.900195 0.0583 BFGS: 486 13:26:03 -244.893662 0.0080 BFGS: 487 13:26:04 -244.893669 0.0075 BFGS: 488 13:26:04 -244.900054 0.0956 BFGS: 489 13:26:04 -244.900202 0.0792 BFGS: 490 13:26:05 -244.888848 0.0607 BFGS: 491 13:26:05 -244.893687 0.0055 BFGS: 492 13:26:06 -244.893732 0.0041 BFGS: 493 13:26:06 -244.900064 0.0925 BFGS: 494 13:26:07 -244.900238 0.0827 BFGS: 495 13:26:07 -244.893612 0.0136 BFGS: 496 13:26:08 -244.893684 0.0053 BFGS: 497 13:26:08 -244.900194 0.0924 BFGS: 498 13:26:08 -244.893741 0.0052 BFGS: 499 13:26:09 -244.893770 0.0071 BFGS: 500 13:26:09 -244.900198 0.1057 BFGS: 501 13:26:09 -244.900279 0.0884 BFGS: 502 13:26:10 -244.893654 0.0099 BFGS: 503 13:26:10 -244.893725 0.0055 BFGS: 504 13:26:10 -244.900322 0.0924 BFGS: 505 13:26:10 -244.893776 0.0088 BFGS: 506 13:26:10 -244.893799 0.0115 BFGS: 507 13:26:11 -244.902511 0.1070 BFGS: 508 13:26:11 -244.900386 0.0885 BFGS: 509 13:26:11 -244.893718 0.0066 BFGS: 510 13:26:12 -244.893772 0.0077 BFGS: 511 13:26:12 -244.902652 0.0973 BFGS: 512 13:26:12 -244.893813 0.0100 BFGS: 513 13:26:13 -244.900431 0.0801 BFGS: 514 13:26:13 -244.893901 0.0108 BFGS: 515 13:26:14 -244.893906 0.0114 BFGS: 516 13:26:14 -244.900373 0.0891 BFGS: 517 13:26:15 -244.900435 0.0829 BFGS: 518 13:26:15 -244.893738 0.0096 BFGS: 519 13:26:15 -244.893809 0.0091 BFGS: 520 13:26:16 -244.900390 0.0873 BFGS: 521 13:26:16 -244.893919 0.0080 BFGS: 522 13:26:16 -244.900453 0.0759 BFGS: 523 13:26:16 -244.893925 0.0081 BFGS: 524 13:26:16 -244.893928 0.0075 BFGS: 525 13:26:17 -244.900461 0.0762 BFGS: 526 13:26:17 -244.900459 0.0742 BFGS: 527 13:26:18 -244.893819 0.0113 BFGS: 528 13:26:18 -244.893927 0.0069 BFGS: 529 13:26:18 -244.900469 0.0756 BFGS: 530 13:26:19 -244.893942 0.0084 BFGS: 531 13:26:19 -244.900471 0.0684 BFGS: 532 13:26:20 -244.893948 0.0087 BFGS: 533 13:26:20 -244.893954 0.0088 BFGS: 534 13:26:20 -244.894656 0.0221 BFGS: 535 13:26:20 -244.894674 0.0315 BFGS: 536 13:26:21 -244.894619 0.0555 BFGS: 537 13:26:21 -244.896993 0.0610 BFGS: 538 13:26:22 -244.896447 0.0710 BFGS: 539 13:26:22 -244.896514 0.0262 BFGS: 540 13:26:22 -244.896543 0.0118 BFGS: 541 13:26:22 -244.896558 0.0142 BFGS: 542 13:26:23 -244.898511 0.0140 BFGS: 543 13:26:23 -244.899034 0.0094 BFGS: 544 13:26:24 -244.899037 0.0090 BFGS: 545 13:26:24 -244.899041 0.0080 BFGS: 546 13:26:24 -244.899046 0.0078 BFGS: 547 13:26:25 -244.899058 0.0120 BFGS: 548 13:26:25 -244.899081 0.0184 BFGS: 549 13:26:25 -244.905606 0.1044 BFGS: 550 13:26:26 -244.905650 0.0978 BFGS: 551 13:26:26 -244.899147 0.0085 BFGS: 552 13:26:26 -244.905706 0.0817 BFGS: 553 13:26:27 -244.905722 0.0790 BFGS: 554 13:26:27 -244.905776 0.0740 BFGS: 555 13:26:28 -244.905819 0.0703 BFGS: 556 13:26:28 -244.906009 0.0712 BFGS: 557 13:26:29 -244.906058 0.0735 BFGS: 558 13:26:29 -244.906095 0.0846 BFGS: 559 13:26:29 -244.906122 0.0947 BFGS: 560 13:26:30 -244.906169 0.1121 BFGS: 561 13:26:30 -244.906257 0.1281 BFGS: 562 13:26:30 -244.906321 0.1431 BFGS: 563 13:26:31 -244.899771 0.0843 BFGS: 564 13:26:31 -244.900115 0.0963 BFGS: 565 13:26:31 -244.900262 0.0760 BFGS: 566 13:26:32 -244.900275 0.0382 BFGS: 567 13:26:32 -244.900287 0.0096 BFGS: 568 13:26:32 -244.900293 0.0078 BFGS: 569 13:26:33 -244.900300 0.0114 BFGS: 570 13:26:33 -244.900305 0.0085 BFGS: 571 13:26:34 -244.900309 0.0021 BFGS: 572 13:26:34 -244.900312 0.0064 BFGS: 573 13:26:34 -244.900314 0.0060 BFGS: 574 13:26:35 -244.900315 0.0029 BFGS: 575 13:26:35 -244.900316 0.0007 BFGS: 576 13:26:35 -244.900316 0.0010 BFGS: 577 13:26:36 -244.900315 0.0002 BFGS: 578 13:26:36 -244.900315 0.0003 BFGS: 579 13:26:37 -244.900315 0.0003 BFGS: 580 13:26:37 -244.900315 0.0002 BFGS: 581 13:26:37 -244.900315 0.0000 BFGS: 582 13:26:38 -244.900315 0.0000 BFGS: 583 13:26:38 -244.900315 0.0000 BFGS: 584 13:26:38 -244.900315 0.0000 BFGS: 585 13:26:39 -244.900315 0.0000 BFGS: 586 13:26:39 -244.900315 0.0000 BFGS: 587 13:26:39 -244.900315 0.0000 BFGS: 588 13:26:40 -244.900315 0.0000 BFGS: 589 13:26:40 -244.900315 0.0000 BFGS: 590 13:26:41 -244.900315 0.0000 BFGS: 591 13:26:41 -244.900315 0.0000 BFGS: 592 13:26:41 -244.900315 0.0000 BFGS: 593 13:26:42 -244.900315 0.0000 BFGS: 594 13:26:42 -244.900315 0.0000 BFGS: 595 13:26:42 -244.900315 0.0000 BFGS: 596 13:26:43 -244.900315 0.0000 BFGS: 597 13:26:43 -244.900315 0.0000 BFGS: 598 13:26:43 -244.900315 0.0000 BFGS: 599 13:26:44 -244.900315 0.0000 BFGS: 600 13:26:44 -244.900315 0.0000 BFGS: 601 13:26:44 -244.900315 0.0000 BFGS: 602 13:26:45 -244.900315 0.0000 BFGS: 603 13:26:45 -244.900315 0.0000 BFGS: 604 13:26:45 -244.900315 0.0000 BFGS: 605 13:26:46 -244.900315 0.0000 BFGS: 606 13:26:46 -244.900315 0.0000 BFGS: 607 13:26:47 -244.900315 0.0000 BFGS: 608 13:26:47 -244.900315 0.0000 BFGS: 609 13:26:47 -244.900315 0.0000 BFGS: 610 13:26:48 -244.900315 0.0000 BFGS: 611 13:26:48 -244.900315 0.0000 BFGS: 612 13:26:49 -244.900315 0.0000 BFGS: 613 13:26:49 -244.900315 0.0000 BFGS: 614 13:26:49 -244.900315 0.0000 BFGS: 615 13:26:50 -244.900315 0.0000 BFGS: 616 13:26:50 -244.900315 0.0000 BFGS: 617 13:26:50 -244.900315 0.0000 BFGS: 618 13:26:51 -244.900315 0.0000 BFGS: 619 13:26:51 -244.900315 0.0000 BFGS: 620 13:26:51 -244.900315 0.0000 BFGS: 621 13:26:52 -244.900315 0.0000 BFGS: 622 13:26:52 -244.900315 0.0000 BFGS: 623 13:26:53 -244.900315 0.0000 BFGS: 624 13:26:53 -244.900315 0.0000 BFGS: 625 13:26:54 -244.900315 0.0000 BFGS: 626 13:26:54 -244.900315 0.0000 BFGS: 627 13:26:55 -244.900315 0.0000 BFGS: 628 13:26:55 -244.900315 0.0000 BFGS: 629 13:26:56 -244.900315 0.0000 BFGS: 630 13:26:56 -244.900315 0.0000 BFGS: 631 13:26:57 -244.900315 0.0000 BFGS: 632 13:26:57 -244.900315 0.0000 BFGS: 633 13:26:57 -244.900315 0.0000 BFGS: 634 13:26:58 -244.900315 0.0000 BFGS: 635 13:26:58 -244.900315 0.0000 BFGS: 636 13:26:58 -244.900315 0.0000 BFGS: 637 13:26:59 -244.900315 0.0000 BFGS: 638 13:26:59 -244.900315 0.0000 BFGS: 639 13:26:59 -244.900315 0.0000 BFGS: 640 13:26:59 -244.900315 0.0000 BFGS: 641 13:27:00 -244.900315 0.0000 BFGS: 642 13:27:00 -244.900315 0.0000 BFGS: 643 13:27:00 -244.900315 0.0000 Minimization converged after 643 steps. Maximum force component: 8.572824030966947e-09 eV/Angstrom Maximum stress component: 5.465220569639276e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[8.38873500e-01 3.01546965e-02 5.68931036e-01] [1.61126500e-01 3.01546965e-02 9.31068964e-01] [1.61126500e-01 9.69845304e-01 4.31068964e-01] [8.38873500e-01 9.69845304e-01 6.89310360e-02] [5.58363440e-01 4.36871879e-01 3.39343293e-01] [4.41636560e-01 4.36871879e-01 1.60656707e-01] [4.41636560e-01 5.63128121e-01 6.60656707e-01] [5.58363440e-01 5.63128121e-01 8.39343293e-01] [8.64321586e-01 7.32132662e-01 3.32774004e-01] [1.35678414e-01 7.32132662e-01 1.67225996e-01] [1.35678414e-01 2.67867338e-01 6.67225996e-01] [8.64321586e-01 2.67867338e-01 8.32774004e-01] [7.52788089e-01 5.42734980e-01 4.52371890e-01] [2.47211911e-01 5.42734980e-01 4.76281098e-02] [2.47211911e-01 4.57265020e-01 5.47628110e-01] [7.52788089e-01 4.57265020e-01 9.52371890e-01] [6.81148901e-01 9.34956750e-01 3.75694042e-01] [3.18851099e-01 9.34956750e-01 1.24305958e-01] [3.18851099e-01 6.50432497e-02 6.24305958e-01] [6.81148901e-01 6.50432497e-02 8.75694042e-01] [9.37145748e-01 5.62769318e-01 7.07353470e-01] [6.28542519e-02 5.62769318e-01 7.92646530e-01] [6.28542519e-02 4.37230682e-01 2.92646530e-01] [9.37145748e-01 4.37230682e-01 2.07353470e-01] [6.64977720e-01 5.82590653e-01 2.31829704e-01] [3.35022280e-01 5.82590653e-01 2.68170296e-01] [3.35022280e-01 4.17409347e-01 7.68170296e-01] [6.64977720e-01 4.17409347e-01 7.31829704e-01] [6.04950281e-01 2.62017132e-01 5.57222819e-01] [3.95049719e-01 2.62017132e-01 9.42777181e-01] [3.95049719e-01 7.37982868e-01 4.42777181e-01] [6.04950281e-01 7.37982868e-01 5.72228189e-02] [9.74453489e-01 9.23617012e-01 5.44767196e-01] [2.55465113e-02 9.23617012e-01 9.55232804e-01] [2.55465113e-02 7.63829884e-02 4.55232804e-01] [9.74453489e-01 7.63829884e-02 4.47671958e-02] [7.35217468e-01 8.67949732e-01 6.34475855e-01] [2.64782532e-01 8.67949732e-01 8.65524145e-01] [2.64782532e-01 1.32050268e-01 3.65524145e-01] [7.35217468e-01 1.32050268e-01 1.34475855e-01] [7.49038541e-01 3.07816387e-01 5.24651045e-01] [2.50961459e-01 3.07816387e-01 9.75348955e-01] [2.50961459e-01 6.92183613e-01 4.75348955e-01] [7.49038541e-01 6.92183613e-01 2.46510453e-02] [6.09146356e-01 9.86334385e-01 6.25586651e-01] [3.90853644e-01 9.86334385e-01 8.74413349e-01] [3.90853644e-01 1.36656147e-02 3.74413349e-01] [6.09146356e-01 1.36656147e-02 1.25586651e-01] [7.52313965e-01 7.21720680e-01 3.71678095e-01] [2.47686035e-01 7.21720680e-01 1.28321905e-01] [2.47686035e-01 2.78279320e-01 6.28321905e-01] [7.52313965e-01 2.78279320e-01 8.71678095e-01] [6.56189047e-01 4.80164806e-01 3.00865440e-01] [3.43810953e-01 4.80164806e-01 1.99134560e-01] [3.43810953e-01 5.19835194e-01 6.99134560e-01] [6.56189047e-01 5.19835194e-01 8.00865440e-01] [1.94540343e-16 5.94855872e-01 2.50000000e-01] [0.00000000e+00 4.05144128e-01 7.50000000e-01]] cellpar = Cell([[8.7142929608555, -5.579290787747807e-18, -0.6552358306634352], [-3.68397029331372e-18, 4.043894152757098, 3.8742454849374415e-17], [0.9052732101249422, 1.4115434909700304e-16, 13.359606663011494]]) forces = [[ 4.48018396e-09 -4.05347759e-11 -1.39131582e-09] [-4.48018396e-09 -4.05347759e-11 1.39131582e-09] [-4.48018396e-09 4.05347759e-11 1.39131582e-09] [ 4.48018396e-09 4.05347759e-11 -1.39131582e-09] [ 1.71181221e-09 3.13772894e-10 6.64056929e-10] [-1.71181221e-09 3.13772894e-10 -6.64056929e-10] [-1.71181221e-09 -3.13772894e-10 -6.64056929e-10] [ 1.71181221e-09 -3.13772894e-10 6.64056929e-10] [ 4.87248114e-09 1.56592934e-10 -6.29704844e-10] [-4.87248114e-09 1.56592934e-10 6.29704844e-10] [-4.87248114e-09 -1.56592934e-10 6.29704844e-10] [ 4.87248114e-09 -1.56592934e-10 -6.29704844e-10] [ 4.38235082e-09 9.90510206e-10 -1.46324736e-09] [-4.38235082e-09 9.90510206e-10 1.46324736e-09] [-4.38235082e-09 -9.90510206e-10 1.46324736e-09] [ 4.38235082e-09 -9.90510206e-10 -1.46324736e-09] [ 3.92610850e-09 -9.87396968e-11 -2.10857693e-10] [-3.92610850e-09 -9.87396968e-11 2.10857693e-10] [-3.92610850e-09 9.87396968e-11 2.10857693e-10] [ 3.92610850e-09 9.87396968e-11 -2.10857693e-10] [ 2.36038162e-09 1.35348826e-10 -5.87562322e-11] [-2.36038162e-09 1.35348826e-10 5.87562322e-11] [-2.36038162e-09 -1.35348826e-10 5.87562322e-11] [ 2.36038162e-09 -1.35348826e-10 -5.87562322e-11] [ 3.84098152e-09 5.21812620e-10 -1.46413360e-09] [-3.84098152e-09 5.21812620e-10 1.46413360e-09] [-3.84098152e-09 -5.21812620e-10 1.46413360e-09] [ 3.84098152e-09 -5.21812620e-10 -1.46413360e-09] [ 1.34626659e-10 -5.55221114e-10 5.63626342e-10] [-1.34626659e-10 -5.55221114e-10 -5.63626342e-10] [-1.34626659e-10 5.55221114e-10 -5.63626342e-10] [ 1.34626659e-10 5.55221114e-10 5.63626342e-10] [-2.00593935e-09 1.01473027e-09 -1.82434669e-10] [ 2.00593935e-09 1.01473027e-09 1.82434669e-10] [ 2.00593935e-09 -1.01473027e-09 1.82434669e-10] [-2.00593935e-09 -1.01473027e-09 -1.82434669e-10] [-1.23750177e-09 -5.70684931e-10 1.27802561e-10] [ 1.23750177e-09 -5.70684931e-10 -1.27802561e-10] [ 1.23750177e-09 5.70684931e-10 -1.27802561e-10] [-1.23750177e-09 5.70684931e-10 1.27802561e-10] [-3.46335853e-09 -7.30257866e-10 2.98355799e-10] [ 3.46335853e-09 -7.30257866e-10 -2.98355799e-10] [ 3.46335853e-09 7.30257866e-10 -2.98355799e-10] [-3.46335853e-09 7.30257866e-10 2.98355799e-10] [-9.19158250e-10 1.12511746e-09 -8.66422467e-10] [ 9.19158250e-10 1.12511746e-09 8.66422467e-10] [ 9.19158250e-10 -1.12511746e-09 8.66422467e-10] [-9.19158250e-10 -1.12511746e-09 -8.66422467e-10] [-8.57282403e-09 -1.79966796e-09 1.81771417e-09] [ 8.57282403e-09 -1.79966796e-09 -1.81771417e-09] [ 8.57282403e-09 1.79966796e-09 -1.81771417e-09] [-8.57282403e-09 1.79966796e-09 1.81771417e-09] [-5.47444207e-09 -5.17088418e-10 9.33260068e-10] [ 5.47444207e-09 -5.17088418e-10 -9.33260068e-10] [ 5.47444207e-09 5.17088418e-10 -9.33260068e-10] [-5.47444207e-09 5.17088418e-10 9.33260068e-10] [-7.64697268e-28 8.39408184e-10 8.04193493e-27] [ 7.64697268e-28 -8.39408184e-10 -8.04193493e-27]] stress = [ 5.46522057e-11 1.90231899e-11 2.84165017e-11 -1.84039852e-29 -2.04592152e-11 4.60070529e-29] energy per atom = -4.1618352297800305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0