element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB3C5D4_oP52_19_a_3a_5a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.274', '1.8472696', '2.1609025', '0.51748051', '0.45450127', '0.41433373', '0.49110745', '0.65742219', '0.44186075', '0.74044886', '0.60356929', '0.34581704', '0.5784034', '0.24537367', '0.37506486', '0.17961819', '0.49030208', '0.54233154', '0.33166403', '0.40325657', '0.48304659', '0.59057556', '0.58262262', '0.3994517', '0.63269213', '0.34653622', '0.35558291', '0.84533336', '0.35381497', '0.28470207', '0.19218306', '0.61859283', '0.5350021', '0.0154493', '0.43247762', '0.60595435', '0.95218938', '0.46586001', '0.27051962', '0.9101741', '0.24351277', '0.24089544'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.51748051 0.45450127 0.41433373] [0.49110745 0.65742219 0.44186075] [0.74044886 0.60356929 0.34581704] [0.5784034 0.24537367 0.37506486] [0.17961819 0.49030208 0.54233154] [0.33166403 0.40325657 0.48304659] [0.59057556 0.58262262 0.3994517 ] [0.63269213 0.34653622 0.35558291] [0.84533336 0.35381497 0.28470207] [0.19218306 0.61859283 0.5350021 ] [0.0154493 0.43247762 0.60595435] [0.95218938 0.46586001 0.27051962] [0.9101741 0.24351277 0.24089544]] spacegroup = 19 cell = [[5.274, 0, 0], [0, 9.7425, 0], [0, 0, 11.3966]] ========================================= Step Time Energy fmax BFGS: 0 18:00:12 -189.233039 14.218599 BFGS: 1 18:00:13 -194.588105 12.450986 BFGS: 2 18:00:13 -205.372492 25.349812 BFGS: 3 18:00:14 -203.831868 17.044500 BFGS: 4 18:00:14 -206.028079 16.336814 BFGS: 5 18:00:15 -207.595625 20.083604 BFGS: 6 18:00:16 -209.736072 5.595379 BFGS: 7 18:00:17 -209.830057 6.481346 BFGS: 8 18:00:18 -210.960521 3.902212 BFGS: 9 18:00:19 -211.330785 4.347466 BFGS: 10 18:00:21 -211.899202 2.886893 BFGS: 11 18:00:22 -212.795523 3.048243 BFGS: 12 18:00:23 -213.559353 3.897064 BFGS: 13 18:00:24 -214.074201 4.511784 BFGS: 14 18:00:25 -214.655088 4.024855 BFGS: 15 18:00:26 -215.150426 4.815759 BFGS: 16 18:00:28 -215.376829 3.025762 BFGS: 17 18:00:29 -215.512194 2.795907 BFGS: 18 18:00:30 -215.634448 1.058526 BFGS: 19 18:00:31 -215.705448 1.429455 BFGS: 20 18:00:32 -215.783765 0.760875 BFGS: 21 18:00:32 -215.892504 1.261582 BFGS: 22 18:00:33 -215.998017 1.069753 BFGS: 23 18:00:33 -216.095372 1.234207 BFGS: 24 18:00:34 -216.211591 1.292998 BFGS: 25 18:00:35 -216.348831 1.289294 BFGS: 26 18:00:36 -216.082971 4.775867 BFGS: 27 18:00:36 -216.487828 1.549833 BFGS: 28 18:00:37 -216.568800 1.187788 BFGS: 29 18:00:39 -216.665176 0.520020 BFGS: 30 18:00:39 -216.839886 1.687241 BFGS: 31 18:00:40 -217.007802 1.220090 BFGS: 32 18:00:41 -217.113583 1.815194 BFGS: 33 18:00:42 -217.251678 1.104529 BFGS: 34 18:00:43 -217.328189 1.137204 BFGS: 35 18:00:44 -217.424105 0.889672 BFGS: 36 18:00:45 -217.492315 0.652555 BFGS: 37 18:00:46 -217.530196 0.853537 BFGS: 38 18:00:47 -217.586634 1.011037 BFGS: 39 18:00:48 -217.647946 0.828720 BFGS: 40 18:00:49 -217.702564 0.491832 BFGS: 41 18:00:49 -217.745577 0.300807 BFGS: 42 18:00:50 -217.764845 0.358012 BFGS: 43 18:00:52 -217.784018 0.313676 BFGS: 44 18:00:53 -217.808114 0.279933 BFGS: 45 18:00:54 -217.828255 0.407428 BFGS: 46 18:00:55 -217.851815 0.379715 BFGS: 47 18:00:56 -217.879124 0.352064 BFGS: 48 18:00:57 -217.908909 0.364529 BFGS: 49 18:00:58 -217.930475 0.408912 BFGS: 50 18:00:59 -217.945377 0.472690 BFGS: 51 18:01:00 -217.957240 0.407018 BFGS: 52 18:01:02 -217.973640 0.383603 BFGS: 53 18:01:03 -217.988730 0.350538 BFGS: 54 18:01:04 -218.002117 0.357928 BFGS: 55 18:01:05 -218.015177 0.365985 BFGS: 56 18:01:06 -218.028687 0.360723 BFGS: 57 18:01:07 -218.045308 0.330760 BFGS: 58 18:01:08 -218.059579 0.282226 BFGS: 59 18:01:09 -218.074015 0.277678 BFGS: 60 18:01:10 -218.089554 0.249529 BFGS: 61 18:01:11 -218.114543 0.545945 BFGS: 62 18:01:11 -218.129223 0.386806 BFGS: 63 18:01:12 -218.147825 0.373997 BFGS: 64 18:01:13 -218.166150 0.369690 BFGS: 65 18:01:15 -218.185472 0.450152 BFGS: 66 18:01:16 -218.201965 0.428571 BFGS: 67 18:01:17 -218.219736 0.438917 BFGS: 68 18:01:18 -218.232726 0.361148 BFGS: 69 18:01:18 -218.248276 0.361587 BFGS: 70 18:01:19 -218.266447 0.337955 BFGS: 71 18:01:19 -218.280547 0.322339 BFGS: 72 18:01:20 -218.302398 0.314691 BFGS: 73 18:01:21 -218.320770 0.312144 BFGS: 74 18:01:22 -218.333776 0.287927 BFGS: 75 18:01:23 -218.353465 0.279030 BFGS: 76 18:01:24 -218.369686 0.276902 BFGS: 77 18:01:25 -218.384073 0.299480 BFGS: 78 18:01:26 -218.396729 0.329088 BFGS: 79 18:01:27 -218.411584 0.359222 BFGS: 80 18:01:28 -218.422717 0.371981 BFGS: 81 18:01:29 -218.434651 0.381141 BFGS: 82 18:01:29 -218.444959 0.374662 BFGS: 83 18:01:30 -218.455525 0.371538 BFGS: 84 18:01:31 -218.465491 0.375964 BFGS: 85 18:01:32 -218.466010 0.455684 BFGS: 86 18:01:33 -218.491857 0.226842 BFGS: 87 18:01:34 -218.503483 0.249363 BFGS: 88 18:01:34 -218.519921 0.270643 BFGS: 89 18:01:35 -218.528375 0.312555 BFGS: 90 18:01:36 -218.536382 0.301043 BFGS: 91 18:01:37 -218.548944 0.271491 BFGS: 92 18:01:38 -218.559643 0.333363 BFGS: 93 18:01:39 -218.569489 0.282281 BFGS: 94 18:01:40 -218.575906 0.202375 BFGS: 95 18:01:41 -218.582401 0.160128 BFGS: 96 18:01:42 -218.595550 0.181895 BFGS: 97 18:01:43 -218.602747 0.210781 BFGS: 98 18:01:44 -218.612659 0.201036 BFGS: 99 18:01:44 -218.621166 0.251607 BFGS: 100 18:01:45 -218.626120 0.222477 BFGS: 101 18:01:46 -218.628754 0.212698 BFGS: 102 18:01:47 -218.632646 0.211532 BFGS: 103 18:01:48 -218.634565 0.189503 BFGS: 104 18:01:49 -218.637979 0.151460 BFGS: 105 18:01:50 -218.648879 0.158715 BFGS: 106 18:01:51 -218.652447 0.208737 BFGS: 107 18:01:52 -218.657919 0.267082 BFGS: 108 18:01:53 -218.664159 0.324392 BFGS: 109 18:01:54 -218.669530 0.347241 BFGS: 110 18:01:55 -218.675650 0.355476 BFGS: 111 18:01:56 -218.683890 0.345955 BFGS: 112 18:01:56 -218.691774 0.324529 BFGS: 113 18:01:57 -218.698268 0.297754 BFGS: 114 18:01:59 -218.699538 0.444753 BFGS: 115 18:02:00 -218.709665 0.243684 BFGS: 116 18:02:01 -218.691212 0.344612 BFGS: 117 18:02:02 -218.709607 0.167307 BFGS: 118 18:02:02 -218.721531 0.141573 BFGS: 119 18:02:03 -218.717060 0.187160 BFGS: 120 18:02:04 -218.726626 0.189367 BFGS: 121 18:02:05 -218.731892 0.198017 BFGS: 122 18:02:06 -218.731304 0.207177 BFGS: 123 18:02:06 -218.741044 0.134842 BFGS: 124 18:02:07 -218.743469 0.113971 BFGS: 125 18:02:08 -218.740267 0.154804 BFGS: 126 18:02:09 -218.738750 0.116508 BFGS: 127 18:02:10 -218.752406 0.079005 BFGS: 128 18:02:11 -218.753967 0.105281 BFGS: 129 18:02:12 -218.755530 0.127561 BFGS: 130 18:02:13 -218.759364 0.111774 BFGS: 131 18:02:14 -218.760769 0.067512 BFGS: 132 18:02:15 -218.759801 0.065564 BFGS: 133 18:02:16 -218.760518 0.081146 BFGS: 134 18:02:17 -218.763121 0.148945 BFGS: 135 18:02:17 -218.766872 0.168882 BFGS: 136 18:02:18 -218.759826 0.186898 BFGS: 137 18:02:18 -218.761654 0.148241 BFGS: 138 18:02:19 -218.781734 0.156207 BFGS: 139 18:02:19 -218.786445 0.156909 BFGS: 140 18:02:20 -218.791266 0.152212 BFGS: 141 18:02:21 -218.796044 0.154018 BFGS: 142 18:02:21 -218.800688 0.184390 BFGS: 143 18:02:22 -218.814135 0.296162 BFGS: 144 18:02:23 -218.817925 0.363376 BFGS: 145 18:02:24 -218.825041 0.306288 BFGS: 146 18:02:25 -218.820264 0.377965 BFGS: 147 18:02:26 -218.823507 0.220469 BFGS: 148 18:02:26 -218.831357 0.256742 BFGS: 149 18:02:27 -218.843170 0.242098 BFGS: 150 18:02:28 -218.845899 0.213617 BFGS: 151 18:02:28 -218.854536 0.197152 BFGS: 152 18:02:29 -218.856752 0.195888 BFGS: 153 18:02:30 -218.849052 0.078423 BFGS: 154 18:02:31 -218.849965 0.077995 BFGS: 155 18:02:32 -218.858760 0.155753 BFGS: 156 18:02:33 -218.852004 0.079570 BFGS: 157 18:02:34 -218.859453 0.144133 BFGS: 158 18:02:34 -218.863852 0.162765 BFGS: 159 18:02:35 -218.867078 0.204822 BFGS: 160 18:02:36 -218.862920 0.185473 BFGS: 161 18:02:37 -218.865300 0.214486 BFGS: 162 18:02:38 -218.868104 0.219123 BFGS: 163 18:02:39 -218.877194 0.302046 BFGS: 164 18:02:40 -218.881819 0.240315 BFGS: 165 18:02:41 -218.885973 0.163992 BFGS: 166 18:02:41 -218.887270 0.165531 BFGS: 167 18:02:42 -218.905313 0.279990 BFGS: 168 18:02:44 -218.913762 0.253714 BFGS: 169 18:02:45 -218.922082 0.251053 BFGS: 170 18:02:46 -218.929639 0.279317 BFGS: 171 18:02:47 -218.930590 0.210157 BFGS: 172 18:02:48 -218.938345 0.280691 BFGS: 173 18:02:49 -218.944305 0.314606 BFGS: 174 18:02:50 -218.956707 0.374691 BFGS: 175 18:02:50 -218.972831 0.428271 BFGS: 176 18:02:51 -218.962736 0.156852 BFGS: 177 18:02:52 -218.974936 0.332847 BFGS: 178 18:02:52 -218.973335 0.165092 BFGS: 179 18:02:53 -218.979572 0.253400 BFGS: 180 18:02:54 -218.983453 0.151385 BFGS: 181 18:02:55 -218.985230 0.094211 BFGS: 182 18:02:56 -218.985970 0.148518 BFGS: 183 18:02:57 -218.974564 0.157043 BFGS: 184 18:02:58 -218.985160 0.096843 BFGS: 185 18:02:59 -218.983812 0.118409 BFGS: 186 18:03:00 -218.985377 0.281163 BFGS: 187 18:03:01 -218.987036 0.238141 BFGS: 188 18:03:01 -218.987795 0.179833 BFGS: 189 18:03:02 -218.993984 0.181298 BFGS: 190 18:03:03 -218.994955 0.169367 BFGS: 191 18:03:04 -218.986319 0.103992 BFGS: 192 18:03:05 -218.988028 0.122321 BFGS: 193 18:03:06 -218.990651 0.207472 BFGS: 194 18:03:07 -218.995327 0.174459 BFGS: 195 18:03:08 -218.984285 0.099612 BFGS: 196 18:03:09 -218.988407 0.113788 BFGS: 197 18:03:10 -218.992503 0.208892 BFGS: 198 18:03:11 -218.995624 0.176573 BFGS: 199 18:03:13 -218.986551 0.099492 BFGS: 200 18:03:13 -218.988899 0.107756 BFGS: 201 18:03:14 -218.995926 0.215763 BFGS: 202 18:03:15 -218.996121 0.176425 BFGS: 203 18:03:15 -218.986482 0.093575 BFGS: 204 18:03:16 -218.989670 0.114261 BFGS: 205 18:03:17 -218.999537 0.222689 BFGS: 206 18:03:18 -218.996262 0.181977 BFGS: 207 18:03:18 -218.988746 0.082117 BFGS: 208 18:03:19 -218.990399 0.115107 BFGS: 209 18:03:20 -219.000872 0.233346 BFGS: 210 18:03:21 -218.996411 0.184391 BFGS: 211 18:03:21 -218.989227 0.083376 BFGS: 212 18:03:22 -218.991053 0.109213 BFGS: 213 18:03:23 -219.001968 0.223963 BFGS: 214 18:03:23 -218.999667 0.185511 BFGS: 215 18:03:24 -218.989742 0.084352 BFGS: 216 18:03:25 -218.991359 0.107170 BFGS: 217 18:03:26 -219.002408 0.232665 BFGS: 218 18:03:26 -219.000479 0.186913 BFGS: 219 18:03:27 -218.989717 0.085024 BFGS: 220 18:03:28 -218.991938 0.098459 BFGS: 221 18:03:28 -219.005484 0.234579 BFGS: 222 18:03:29 -219.003247 0.185344 BFGS: 223 18:03:29 -218.989992 0.079942 BFGS: 224 18:03:30 -218.995086 0.089144 BFGS: 225 18:03:31 -219.006884 0.247340 BFGS: 226 18:03:32 -219.004648 0.181851 BFGS: 227 18:03:33 -218.990278 0.106120 BFGS: 228 18:03:34 -218.997294 0.080086 BFGS: 229 18:03:35 -218.997762 0.210475 BFGS: 230 18:03:35 -218.998984 0.067339 BFGS: 231 18:03:36 -219.011781 0.275567 BFGS: 232 18:03:37 -218.998920 0.099096 BFGS: 233 18:03:38 -218.997792 0.096434 BFGS: 234 18:03:39 -219.006582 0.198746 BFGS: 235 18:03:40 -219.006580 0.234802 BFGS: 236 18:03:41 -219.006984 0.223548 BFGS: 237 18:03:42 -218.993826 0.145983 BFGS: 238 18:03:42 -219.000384 0.086638 BFGS: 239 18:03:43 -218.994350 0.117249 BFGS: 240 18:03:44 -219.006986 0.157600 BFGS: 241 18:03:45 -219.002434 0.101993 BFGS: 242 18:03:45 -219.018719 0.172957 BFGS: 243 18:03:46 -219.003659 0.183361 BFGS: 244 18:03:47 -219.016802 0.182322 BFGS: 245 18:03:48 -219.013129 0.072209 BFGS: 246 18:03:48 -219.007617 0.149693 BFGS: 247 18:03:49 -219.015388 0.098283 BFGS: 248 18:03:50 -219.010073 0.128453 BFGS: 249 18:03:50 -219.010959 0.126585 BFGS: 250 18:03:51 -219.017817 0.196625 BFGS: 251 18:03:51 -219.018232 0.155081 BFGS: 252 18:03:52 -219.012020 0.175619 BFGS: 253 18:03:53 -219.012867 0.168688 BFGS: 254 18:03:53 -219.019587 0.155732 BFGS: 255 18:03:55 -219.007369 0.159463 BFGS: 256 18:03:56 -219.007462 0.151799 BFGS: 257 18:03:56 -219.007707 0.143385 BFGS: 258 18:03:57 -219.008046 0.134049 BFGS: 259 18:03:58 -219.008307 0.120469 BFGS: 260 18:03:59 -219.008676 0.093754 BFGS: 261 18:04:00 -219.022312 0.262751 BFGS: 262 18:04:01 -219.015816 0.152015 BFGS: 263 18:04:01 -219.003841 0.138538 BFGS: 264 18:04:02 -219.022349 0.127858 BFGS: 265 18:04:03 -219.022359 0.130972 BFGS: 266 18:04:04 -219.029458 0.231116 BFGS: 267 18:04:04 -219.016612 0.113611 BFGS: 268 18:04:04 -219.023745 0.153985 BFGS: 269 18:04:05 -219.024500 0.165307 BFGS: 270 18:04:06 -219.025372 0.171649 BFGS: 271 18:04:07 -219.024996 0.176791 BFGS: 272 18:04:08 -219.024093 0.182277 BFGS: 273 18:04:08 -219.025015 0.187749 BFGS: 274 18:04:09 -219.019007 0.126095 BFGS: 275 18:04:11 -219.020222 0.123788 BFGS: 276 18:04:11 -219.021298 0.126340 BFGS: 277 18:04:12 -219.022380 0.127710 BFGS: 278 18:04:12 -219.023449 0.131327 BFGS: 279 18:04:13 -219.024076 0.133988 BFGS: 280 18:04:14 -219.025159 0.143997 BFGS: 281 18:04:14 -219.026193 0.161660 BFGS: 282 18:04:15 -219.027293 0.175586 BFGS: 283 18:04:16 -219.028354 0.191594 BFGS: 284 18:04:17 -219.029436 0.204127 BFGS: 285 18:04:18 -219.030494 0.217211 BFGS: 286 18:04:18 -219.031563 0.227013 BFGS: 287 18:04:19 -219.030999 0.238534 BFGS: 288 18:04:19 -219.036788 0.244077 BFGS: 289 18:04:20 -219.037702 0.260550 BFGS: 290 18:04:21 -219.038740 0.260198 BFGS: 291 18:04:22 -219.039706 0.269588 BFGS: 292 18:04:23 -219.040756 0.269510 BFGS: 293 18:04:24 -219.038742 0.271786 BFGS: 294 18:04:24 -219.043161 0.280069 BFGS: 295 18:04:26 -219.040887 0.277320 BFGS: 296 18:04:26 -219.041870 0.283415 BFGS: 297 18:04:27 -219.042949 0.280846 BFGS: 298 18:04:28 -219.046819 0.284155 BFGS: 299 18:04:28 -219.048129 0.265664 BFGS: 300 18:04:29 -219.049495 0.253285 BFGS: 301 18:04:30 -219.045161 0.240807 BFGS: 302 18:04:30 -219.046428 0.235534 BFGS: 303 18:04:31 -219.049255 0.255030 BFGS: 304 18:04:32 -219.043778 0.371706 BFGS: 305 18:04:32 -219.044865 0.374992 BFGS: 306 18:04:33 -219.045909 0.370636 BFGS: 307 18:04:34 -219.046932 0.359193 BFGS: 308 18:04:34 -219.041610 0.344283 BFGS: 309 18:04:35 -219.042665 0.329955 BFGS: 310 18:04:36 -219.043777 0.317637 BFGS: 311 18:04:37 -219.044752 0.315059 BFGS: 312 18:04:38 -219.034156 0.213773 BFGS: 313 18:04:39 -219.036036 0.237953 BFGS: 314 18:04:39 -219.026943 0.365304 BFGS: 315 18:04:40 -219.044554 0.183356 BFGS: 316 18:04:41 -219.041078 0.188163 BFGS: 317 18:04:42 -219.047817 0.198869 BFGS: 318 18:04:44 -219.052116 0.143938 BFGS: 319 18:04:45 -219.050993 0.292910 BFGS: 320 18:04:45 -219.057156 0.232213 BFGS: 321 18:04:46 -219.041269 0.169029 BFGS: 322 18:04:47 -219.047707 0.159830 BFGS: 323 18:04:48 -219.052323 0.130640 BFGS: 324 18:04:49 -219.058922 0.387094 BFGS: 325 18:04:49 -219.052637 0.126580 BFGS: 326 18:04:50 -219.052881 0.128423 BFGS: 327 18:04:51 -219.020006 0.370395 BFGS: 328 18:04:52 -219.054992 0.242312 BFGS: 329 18:04:53 -219.029916 0.416717 BFGS: 330 18:04:53 -219.049168 0.220026 BFGS: 331 18:04:54 -219.039354 0.296167 BFGS: 332 18:04:55 -219.050935 0.137598 BFGS: 333 18:04:55 -219.052440 0.145212 BFGS: 334 18:04:56 -219.021301 0.350962 BFGS: 335 18:04:57 -219.054078 0.137420 BFGS: 336 18:04:58 -219.056963 0.242892 BFGS: 337 18:04:59 -219.059939 0.223107 BFGS: 338 18:04:59 -219.039619 0.244525 BFGS: 339 18:05:00 -219.050092 0.149147 BFGS: 340 18:05:01 -219.053692 0.137040 BFGS: 341 18:05:02 -219.004280 0.385814 BFGS: 342 18:05:02 -219.061477 0.135483 BFGS: 343 18:05:03 -219.057521 0.243375 BFGS: 344 18:05:04 -219.066498 0.229205 BFGS: 345 18:05:05 -219.021225 0.453572 BFGS: 346 18:05:05 -219.039209 0.244634 BFGS: 347 18:05:06 -219.046965 0.275221 BFGS: 348 18:05:06 -219.044261 0.142281 BFGS: 349 18:05:07 -219.046196 0.141990 BFGS: 350 18:05:08 -219.036758 0.306365 BFGS: 351 18:05:08 -219.060169 0.136466 BFGS: 352 18:05:09 -219.061034 0.145861 BFGS: 353 18:05:10 -219.031522 0.299906 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BFGS: 729 18:10:12 -219.073900 0.255360 BFGS: 730 18:10:13 -219.077086 0.068408 BFGS: 731 18:10:14 -219.077296 0.067156 BFGS: 732 18:10:14 -219.073072 0.257835 BFGS: 733 18:10:15 -219.077548 0.064782 BFGS: 734 18:10:16 -219.075282 0.250363 BFGS: 735 18:10:17 -219.077585 0.064118 BFGS: 736 18:10:17 -219.077614 0.063449 BFGS: 737 18:10:18 -219.071868 0.263111 BFGS: 738 18:10:19 -219.074852 0.254845 BFGS: 739 18:10:20 -219.076582 0.071107 BFGS: 740 18:10:21 -219.076866 0.069667 BFGS: 741 18:10:22 -219.073827 0.259029 BFGS: 742 18:10:23 -219.077135 0.068175 BFGS: 743 18:10:23 -219.077338 0.066819 BFGS: 744 18:10:24 -219.073062 0.262500 BFGS: 745 18:10:24 -219.077581 0.064174 BFGS: 746 18:10:25 -219.075178 0.253221 BFGS: 747 18:10:25 -219.077616 0.063360 BFGS: 748 18:10:25 -219.077644 0.062376 BFGS: 749 18:10:25 -219.071782 0.263595 BFGS: 750 18:10:25 -219.074749 0.255793 BFGS: 751 18:10:25 -219.076616 0.070800 BFGS: 752 18:10:25 -219.076898 0.069425 BFGS: 753 18:10:25 -219.073728 0.259180 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BFGS: 779 18:10:40 -219.077358 0.066687 BFGS: 780 18:10:40 -219.072867 0.261453 BFGS: 781 18:10:41 -219.077607 0.063613 BFGS: 782 18:10:42 -219.075061 0.253856 BFGS: 783 18:10:42 -219.077643 0.062389 BFGS: 784 18:10:43 -219.077670 0.059619 BFGS: 785 18:10:43 -219.073618 0.260152 BFGS: 786 18:10:44 -219.075013 0.254012 BFGS: 787 18:10:44 -219.076531 0.071109 BFGS: 788 18:10:45 -219.076822 0.069815 BFGS: 789 18:10:46 -219.073976 0.257701 BFGS: 790 18:10:47 -219.077097 0.068384 BFGS: 791 18:10:48 -219.077304 0.067086 BFGS: 792 18:10:49 -219.073129 0.260632 BFGS: 793 18:10:49 -219.077556 0.064607 BFGS: 794 18:10:50 -219.069687 0.160381 BFGS: 795 18:10:50 -219.077593 0.063903 BFGS: 796 18:10:51 -219.077622 0.063148 BFGS: 797 18:10:51 -219.071735 0.262772 BFGS: 798 18:10:52 -219.074804 0.255306 BFGS: 799 18:10:52 -219.076557 0.071201 BFGS: 800 18:10:53 -219.076854 0.069722 BFGS: 801 18:10:53 -219.073716 0.258823 BFGS: 802 18:10:54 -219.077136 0.068183 BFGS: 803 18:10:54 -219.077349 0.066759 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BFGS: 829 18:11:09 -219.077631 0.062848 BFGS: 830 18:11:10 -219.074976 0.254235 BFGS: 831 18:11:10 -219.077666 0.060261 BFGS: 832 18:11:10 -219.069084 0.137174 BFGS: 833 18:11:11 -219.069100 0.137178 BFGS: 834 18:11:12 -219.076503 0.072616 BFGS: 835 18:11:12 -219.077137 0.067871 BFGS: 836 18:11:13 -219.074260 0.263941 BFGS: 837 18:11:13 -219.077380 0.066424 BFGS: 838 18:11:13 -219.077561 0.064534 BFGS: 839 18:11:13 -219.072520 0.268675 BFGS: 840 18:11:14 -219.075137 0.253079 BFGS: 841 18:11:15 -219.076567 0.070680 BFGS: 842 18:11:15 -219.076847 0.069509 BFGS: 843 18:11:16 -219.074225 0.261306 BFGS: 844 18:11:17 -219.077107 0.068286 BFGS: 845 18:11:17 -219.077302 0.067136 BFGS: 846 18:11:17 -219.073491 0.267244 BFGS: 847 18:11:18 -219.077541 0.064907 BFGS: 848 18:11:19 -219.075571 0.160163 BFGS: 849 18:11:19 -219.077583 0.064167 BFGS: 850 18:11:20 -219.077614 0.063424 BFGS: 851 18:11:20 -219.071779 0.265335 BFGS: 852 18:11:20 -219.074839 0.256052 BFGS: 853 18:11:21 -219.076538 0.071462 BFGS: 854 18:11:22 -219.076841 0.069894 BFGS: 855 18:11:23 -219.073719 0.260138 BFGS: 856 18:11:24 -219.077130 0.068266 BFGS: 857 18:11:24 -219.077347 0.066785 BFGS: 858 18:11:25 -219.072875 0.263252 BFGS: 859 18:11:25 -219.077605 0.063614 BFGS: 860 18:11:25 -219.075073 0.254027 BFGS: 861 18:11:26 -219.077642 0.062330 BFGS: 862 18:11:27 -219.077671 0.058758 BFGS: 863 18:11:28 -219.073184 0.259067 BFGS: 864 18:11:28 -219.075139 0.252287 BFGS: 865 18:11:29 -219.076427 0.071825 BFGS: 866 18:11:29 -219.076741 0.070274 BFGS: 867 18:11:29 -219.074014 0.257470 BFGS: 868 18:11:30 -219.077040 0.068747 BFGS: 869 18:11:31 -219.077263 0.067399 BFGS: 870 18:11:31 -219.073159 0.259771 BFGS: 871 18:11:32 -219.077530 0.064979 BFGS: 872 18:11:32 -219.075542 0.160335 BFGS: 873 18:11:33 -219.077577 0.064207 BFGS: 874 18:11:34 -219.077612 0.063409 BFGS: 875 18:11:34 -219.071660 0.260771 BFGS: 876 18:11:35 -219.074822 0.254666 BFGS: 877 18:11:35 -219.076508 0.071518 BFGS: 878 18:11:36 -219.076820 0.069955 BFGS: 879 18:11:36 -219.073677 0.257727 BFGS: 880 18:11:36 -219.077119 0.068328 BFGS: 881 18:11:37 -219.077342 0.066833 BFGS: 882 18:11:38 -219.072795 0.260059 BFGS: 883 18:11:38 -219.077607 0.063559 BFGS: 884 18:11:39 -219.075053 0.253017 BFGS: 885 18:11:40 -219.077645 0.062148 BFGS: 886 18:11:40 -219.069103 0.137234 BFGS: 887 18:11:40 -219.077659 0.061068 BFGS: 888 18:11:41 -219.077667 0.059992 BFGS: 889 18:11:41 -219.073527 0.256024 BFGS: 890 18:11:42 -219.075216 0.247126 BFGS: 891 18:11:43 -219.076318 0.072876 BFGS: 892 18:11:43 -219.076658 0.070980 BFGS: 893 18:11:44 -219.073927 0.254979 BFGS: 894 18:11:44 -219.076984 0.069140 BFGS: 895 18:11:45 -219.077226 0.067612 BFGS: 896 18:11:45 -219.073017 0.255756 BFGS: 897 18:11:46 -219.077510 0.065127 BFGS: 898 18:11:46 -219.075574 0.160476 BFGS: 899 18:11:47 -219.077560 0.064409 BFGS: 900 18:11:48 -219.077598 0.063687 BFGS: 901 18:11:48 -219.071775 0.258686 BFGS: 902 18:11:49 -219.074892 0.253517 BFGS: 903 18:11:49 -219.076498 0.071387 BFGS: 904 18:11:50 -219.076810 0.069907 BFGS: 905 18:11:50 -219.073784 0.256434 BFGS: 906 18:11:51 -219.077105 0.068367 BFGS: 907 18:11:52 -219.077326 0.066943 BFGS: 908 18:11:52 -219.072914 0.258921 BFGS: 909 18:11:53 -219.077590 0.063952 BFGS: 910 18:11:53 -219.075133 0.251662 BFGS: 911 18:11:54 -219.077628 0.062875 BFGS: 912 18:11:54 -219.077658 0.061147 BFGS: 913 18:11:55 -219.071699 0.262645 BFGS: 914 18:11:56 -219.074708 0.255070 BFGS: 915 18:11:57 -219.076586 0.071161 BFGS: 916 18:11:57 -219.076886 0.069603 BFGS: 917 18:11:58 -219.073643 0.258583 BFGS: 918 18:11:58 -219.077171 0.067989 BFGS: 919 18:11:59 -219.077384 0.066439 BFGS: 920 18:12:00 -219.072818 0.261853 BFGS: 921 18:12:00 -219.077637 0.062499 BFGS: 922 18:12:01 -219.074973 0.254003 BFGS: 923 18:12:01 -219.069103 0.137254 BFGS: 924 18:12:02 -219.077620 0.063094 BFGS: 925 18:12:03 -219.077646 0.062043 BFGS: 926 18:12:03 -219.071909 0.265701 BFGS: 927 18:12:03 -219.074778 0.255379 BFGS: 928 18:12:03 -219.076605 0.070760 BFGS: 929 18:12:04 -219.076898 0.069381 BFGS: 930 18:12:05 -219.073782 0.260070 BFGS: 931 18:12:05 -219.077173 0.067930 BFGS: 932 18:12:06 -219.077379 0.066500 BFGS: 933 18:12:06 -219.072997 0.264154 BFGS: 934 18:12:07 -219.077626 0.062998 BFGS: 935 18:12:08 -219.075040 0.254001 BFGS: 936 18:12:08 -219.077661 0.060737 BFGS: 937 18:12:09 -219.069085 0.137284 BFGS: 938 18:12:10 -219.069101 0.137283 BFGS: 939 18:12:11 -219.076523 0.074668 BFGS: 940 18:12:11 -219.077140 0.067797 BFGS: 941 18:12:12 -219.074402 0.265135 BFGS: 942 18:12:13 -219.077380 0.066394 BFGS: 943 18:12:13 -219.077559 0.064549 BFGS: 944 18:12:13 -219.072685 0.270882 BFGS: 945 18:12:14 -219.069600 0.160217 BFGS: 946 18:12:14 -219.076576 0.070523 BFGS: 947 18:12:15 -219.076857 0.069390 BFGS: 948 18:12:15 -219.074289 0.262187 BFGS: 949 18:12:16 -219.077117 0.068202 BFGS: 950 18:12:16 -219.077310 0.067072 BFGS: 951 18:12:16 -219.073595 0.269285 BFGS: 952 18:12:17 -219.077548 0.064810 BFGS: 953 18:12:17 -219.075569 0.160067 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4824 18:31:14 -219.072446 0.266173 BFGS: 4825 18:31:15 -219.075069 0.159646 BFGS: 4826 18:31:15 -219.076349 0.073397 BFGS: 4827 18:31:15 -219.076865 0.070593 BFGS: 4828 18:31:15 -219.073912 0.258882 BFGS: 4829 18:31:15 -219.077330 0.067262 BFGS: 4830 18:31:15 -219.077642 0.062769 BFGS: 4831 18:31:15 -219.072490 0.266145 BFGS: 4832 18:31:15 -219.075097 0.159619 BFGS: 4833 18:31:15 -219.076339 0.073438 BFGS: 4834 18:31:16 -219.076855 0.070645 BFGS: 4835 18:31:16 -219.079718 0.259461 BFGS: 4836 18:31:16 -219.077333 0.067309 BFGS: 4837 18:31:16 -219.077649 0.062479 BFGS: 4838 18:31:16 -219.072451 0.266048 BFGS: 4839 18:31:16 -219.080655 0.250912 BFGS: 4840 18:31:16 -219.076345 0.073429 BFGS: 4841 18:31:16 -219.076862 0.070624 BFGS: 4842 18:31:17 -219.079697 0.259385 BFGS: 4843 18:31:17 -219.077339 0.067255 BFGS: 4844 18:31:18 -219.077655 0.062151 BFGS: 4845 18:31:18 -219.072432 0.266091 BFGS: 4846 18:31:18 -219.075062 0.159637 BFGS: 4847 18:31:18 -219.076349 0.073396 BFGS: 4848 18:31:19 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0.062545 BFGS: 4873 18:31:27 -219.072464 0.265985 BFGS: 4874 18:31:28 -219.075084 0.159603 BFGS: 4875 18:31:28 -219.076339 0.073435 BFGS: 4876 18:31:28 -219.076857 0.070631 BFGS: 4877 18:31:29 -219.079700 0.259365 BFGS: 4878 18:31:29 -219.077337 0.067279 BFGS: 4879 18:31:29 -219.077655 0.062203 BFGS: 4880 18:31:30 -219.072424 0.265884 BFGS: 4881 18:31:30 -219.080642 0.250708 BFGS: 4882 18:31:30 -219.076345 0.073427 BFGS: 4883 18:31:30 -219.076863 0.070612 BFGS: 4884 18:31:31 -219.079680 0.259284 BFGS: 4885 18:31:31 -219.077343 0.067226 BFGS: 4886 18:31:31 -219.077661 0.061824 BFGS: 4887 18:31:32 -219.072406 0.265928 BFGS: 4888 18:31:32 -219.075050 0.159621 BFGS: 4889 18:31:32 -219.076348 0.073396 BFGS: 4890 18:31:33 -219.076867 0.070576 BFGS: 4891 18:31:33 -219.073887 0.258726 BFGS: 4892 18:31:33 -219.077336 0.067220 BFGS: 4893 18:31:34 -219.077649 0.062435 BFGS: 4894 18:31:34 -219.072451 0.265905 BFGS: 4895 18:31:34 -219.075078 0.159594 BFGS: 4896 18:31:35 -219.076338 0.073434 BFGS: 4897 18:31:35 -219.076858 0.070626 BFGS: 4898 18:31:35 -219.079692 0.259316 BFGS: 4899 18:31:35 -219.077339 0.067266 BFGS: 4900 18:31:36 -219.077657 0.062061 BFGS: 4901 18:31:36 -219.072411 0.265802 BFGS: 4902 18:31:37 -219.080636 0.250501 BFGS: 4903 18:31:37 -219.076344 0.073427 BFGS: 4904 18:31:38 -219.076864 0.070607 BFGS: 4905 18:31:38 -219.079672 0.259233 BFGS: 4906 18:31:38 -219.077345 0.067213 BFGS: 4907 18:31:39 -219.077663 0.061652 BFGS: 4908 18:31:39 -219.072394 0.265847 BFGS: 4909 18:31:39 -219.075045 0.159613 BFGS: 4910 18:31:40 -219.076347 0.073397 BFGS: 4911 18:31:40 -219.076868 0.070572 BFGS: 4912 18:31:40 -219.073880 0.258673 BFGS: 4913 18:31:41 -219.077337 0.067209 BFGS: 4914 18:31:41 -219.077652 0.062326 BFGS: 4915 18:31:41 -219.072440 0.265826 BFGS: 4916 18:31:42 -219.075073 0.159586 BFGS: 4917 18:31:42 -219.076337 0.073435 BFGS: 4918 18:31:42 -219.076859 0.070621 BFGS: 4919 18:31:43 -219.079684 0.259266 BFGS: 4920 18:31:43 -219.077341 0.067254 BFGS: 4921 18:31:43 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0.159545 BFGS: 5092 18:31:54 -219.076332 0.073446 BFGS: 5093 18:31:54 -219.076864 0.070586 BFGS: 5094 18:31:54 -219.073841 0.258153 BFGS: 5095 18:31:54 -219.077343 0.067177 BFGS: 5096 18:31:54 -219.077663 0.061628 BFGS: 5097 18:31:54 -219.072364 0.265073 BFGS: 5098 18:31:54 -219.075046 0.159518 BFGS: 5099 18:31:55 -219.076326 0.073470 BFGS: 5100 18:31:55 -219.076858 0.070619 BFGS: 5101 18:31:55 -219.079639 0.258802 BFGS: 5102 18:31:55 -219.077350 0.067206 BFGS: 5103 18:31:55 -219.077673 0.060646 BFGS: 5104 18:31:55 -219.072316 0.264967 BFGS: 5105 18:31:55 -219.080606 0.250474 BFGS: 5106 18:31:55 -219.076331 0.073473 BFGS: 5107 18:31:55 -219.076863 0.070608 BFGS: 5108 18:31:55 -219.079620 0.258708 BFGS: 5109 18:31:55 -219.077355 0.067157 BFGS: 5110 18:31:55 -219.077678 0.059564 BFGS: 5111 18:31:55 -219.072300 0.265033 BFGS: 5112 18:31:55 -219.075026 0.159546 BFGS: 5113 18:31:56 -219.076329 0.073466 BFGS: 5114 18:31:56 -219.076862 0.070596 BFGS: 5115 18:31:56 -219.079619 0.258720 BFGS: 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-219.077694 0.060786 BFGS: 9886 18:45:23 -219.068987 0.137997 BFGS: 9887 18:45:23 -219.069088 0.138176 BFGS: 9888 18:45:23 -219.074793 0.081812 BFGS: 9889 18:45:23 -219.076239 0.074707 BFGS: 9890 18:45:23 -219.072930 0.256094 BFGS: 9891 18:45:23 -219.077095 0.069504 BFGS: 9892 18:45:24 -219.077634 0.063830 BFGS: 9893 18:45:24 -219.070481 0.261264 BFGS: 9894 18:45:24 -219.074766 0.158895 BFGS: 9895 18:45:24 -219.075513 0.078284 BFGS: 9896 18:45:24 -219.076458 0.073392 BFGS: 9897 18:45:24 -219.072391 0.258073 BFGS: 9898 18:45:24 -219.077296 0.067990 BFGS: 9899 18:45:24 -219.068977 0.137946 BFGS: 9900 18:45:25 -219.077521 0.065831 BFGS: 9901 18:45:25 -219.077644 0.063575 BFGS: 9902 18:45:25 -219.070518 0.260458 BFGS: 9903 18:45:25 -219.074764 0.158809 BFGS: 9904 18:45:26 -219.075536 0.078084 BFGS: 9905 18:45:26 -219.076472 0.073262 BFGS: 9906 18:45:26 -219.072410 0.257505 BFGS: 9907 18:45:26 -219.077301 0.067948 BFGS: 9908 18:45:26 -219.068975 0.137939 BFGS: 9909 18:45:26 -219.077524 0.065784 BFGS: 9910 18:45:26 -219.077647 0.063503 BFGS: 9911 18:45:27 -219.070505 0.260485 BFGS: 9912 18:45:27 -219.080335 0.248060 BFGS: 9913 18:45:27 -219.075538 0.078077 BFGS: 9914 18:45:28 -219.076472 0.073272 BFGS: 9915 18:45:28 -219.072405 0.257391 BFGS: 9916 18:45:28 -219.077302 0.067954 BFGS: 9917 18:45:28 -219.068973 0.137986 BFGS: 9918 18:45:29 -219.077525 0.065781 BFGS: 9919 18:45:29 -219.077647 0.063488 BFGS: 9920 18:45:29 -219.070493 0.260561 BFGS: 9921 18:45:29 -219.080331 0.248692 BFGS: 9922 18:45:29 -219.075536 0.078074 BFGS: 9923 18:45:29 -219.076471 0.073266 BFGS: 9924 18:45:30 -219.072397 0.257408 BFGS: 9925 18:45:30 -219.077303 0.067946 BFGS: 9926 18:45:30 -219.068971 0.138000 BFGS: 9927 18:45:30 -219.077526 0.065767 BFGS: 9928 18:45:30 -219.077649 0.063452 BFGS: 9929 18:45:30 -219.070484 0.260602 BFGS: 9930 18:45:30 -219.080327 0.249177 BFGS: 9931 18:45:31 -219.075536 0.078056 BFGS: 9932 18:45:31 -219.076472 0.073253 BFGS: 9933 18:45:31 -219.072391 0.257407 BFGS: 9934 18:45:31 -219.077304 0.067936 BFGS: 9935 18:45:31 -219.068969 0.138009 BFGS: 9936 18:45:31 -219.077527 0.065752 BFGS: 9937 18:45:32 -219.077650 0.063415 BFGS: 9938 18:45:32 -219.070481 0.260610 BFGS: 9939 18:45:32 -219.080325 0.249418 BFGS: 9940 18:45:32 -219.075538 0.078034 BFGS: 9941 18:45:32 -219.076473 0.073238 BFGS: 9942 18:45:33 -219.072389 0.257394 BFGS: 9943 18:45:33 -219.077305 0.067927 BFGS: 9944 18:45:33 -219.068968 0.138017 BFGS: 9945 18:45:33 -219.077528 0.065739 BFGS: 9946 18:45:33 -219.077651 0.063383 BFGS: 9947 18:45:34 -219.070483 0.260586 BFGS: 9948 18:45:34 -219.080325 0.249493 BFGS: 9949 18:45:34 -219.075540 0.078011 BFGS: 9950 18:45:34 -219.076475 0.073223 BFGS: 9951 18:45:34 -219.072390 0.257366 BFGS: 9952 18:45:35 -219.077306 0.067918 BFGS: 9953 18:45:35 -219.068967 0.138027 BFGS: 9954 18:45:35 -219.077529 0.065728 BFGS: 9955 18:45:35 -219.077652 0.063361 BFGS: 9956 18:45:35 -219.070489 0.260548 BFGS: 9957 18:45:35 -219.080326 0.249449 BFGS: 9958 18:45:35 -219.075543 0.077987 BFGS: 9959 18:45:35 -219.076477 0.073209 BFGS: 9960 18:45:35 -219.072394 0.257335 BFGS: 9961 18:45:35 -219.077307 0.067911 BFGS: 9962 18:45:36 -219.068966 0.138037 BFGS: 9963 18:45:36 -219.077530 0.065721 BFGS: 9964 18:45:36 -219.077652 0.063346 BFGS: 9965 18:45:36 -219.070498 0.260502 BFGS: 9966 18:45:36 -219.080328 0.249311 BFGS: 9967 18:45:36 -219.075547 0.077964 BFGS: 9968 18:45:36 -219.076479 0.073195 BFGS: 9969 18:45:36 -219.072399 0.257302 BFGS: 9970 18:45:36 -219.077308 0.067904 BFGS: 9971 18:45:37 -219.068966 0.138046 BFGS: 9972 18:45:37 -219.077530 0.065716 BFGS: 9973 18:45:37 -219.077652 0.063338 BFGS: 9974 18:45:37 -219.070508 0.260453 BFGS: 9975 18:45:37 -219.080331 0.249085 BFGS: 9976 18:45:38 -219.075550 0.077941 BFGS: 9977 18:45:38 -219.076481 0.073182 BFGS: 9978 18:45:38 -219.072405 0.257272 BFGS: 9979 18:45:38 -219.077308 0.067899 BFGS: 9980 18:45:39 -219.068966 0.138054 BFGS: 9981 18:45:39 -219.077530 0.065713 BFGS: 9982 18:45:39 -219.077652 0.063336 BFGS: 9983 18:45:39 -219.070519 0.260403 BFGS: 9984 18:45:39 -219.080334 0.248757 BFGS: 9985 18:45:39 -219.075554 0.077919 BFGS: 9986 18:45:39 -219.076483 0.073169 BFGS: 9987 18:45:39 -219.072412 0.257241 BFGS: 9988 18:45:39 -219.077309 0.067894 BFGS: 9989 18:45:39 -219.068967 0.138061 BFGS: 9990 18:45:39 -219.077531 0.065711 BFGS: 9991 18:45:39 -219.077652 0.063338 BFGS: 9992 18:45:39 -219.070531 0.260354 BFGS: 9993 18:45:40 -219.080337 0.248281 BFGS: 9994 18:45:40 -219.075557 0.077898 BFGS: 9995 18:45:40 -219.076484 0.073157 BFGS: 9996 18:45:40 -219.072419 0.257213 BFGS: 9997 18:45:40 -219.077309 0.067890 BFGS: 9998 18:45:40 -219.068967 0.138068 BFGS: 9999 18:45:40 -219.077531 0.065710 BFGS: 10000 18:45:40 -219.077652 0.063342 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.056130614002606105 eV/Angstrom Maximum stress component: 0.0004730687628348844 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.54688715 0.45605507 0.41229664] [0.95311285 0.54394493 0.91229664] [0.45311285 0.95605507 0.08770336] [0.04688715 0.04394493 0.58770336] [0.45021952 0.68114399 0.47565559] [0.04978048 0.31885601 0.97565559] [0.54978048 0.18114399 0.02434441] [0.95021952 0.81885601 0.52434441] [0.72188912 0.61824528 0.30551772] [0.77811088 0.38175472 0.80551772] [0.27811088 0.11824528 0.19448228] [0.22188912 0.88175472 0.69448228] [0.60981306 0.22107486 0.3499928 ] [0.89018694 0.77892514 0.8499928 ] [0.39018694 0.72107486 0.1500072 ] [0.10981306 0.27892514 0.6500072 ] [0.21178138 0.49264233 0.56127095] [0.28821862 0.50735767 0.06127095] [0.78821862 0.99264233 0.93872905] [0.71178138 0.00735767 0.43872905] [0.43171799 0.40488999 0.52431967] [0.06828201 0.59511001 0.02431967] [0.56828201 0.90488999 0.97568033] [0.93171799 0.09511001 0.47568033] [0.57724584 0.60175862 0.3898142 ] [0.92275416 0.39824138 0.8898142 ] [0.42275416 0.10175862 0.1101858 ] [0.07724584 0.89824138 0.6101858 ] [0.65396479 0.3575577 0.3133122 ] [0.84603521 0.6424423 0.8133122 ] [0.34603521 0.8575577 0.1866878 ] [0.15396479 0.1424423 0.6866878 ] [0.93035486 0.3947355 0.29747114] [0.56964514 0.6052645 0.79747114] [0.06964514 0.8947355 0.20252886] [0.43035486 0.1052645 0.70252886] [0.20510338 0.63448157 0.53836689] [0.29489662 0.36551843 0.03836689] [0.79489662 0.13448157 0.96163311] [0.70510338 0.86551843 0.46163311] [0.01891577 0.42880754 0.62588508] [0.48108423 0.57119246 0.12588508] [0.98108423 0.92880754 0.87411492] [0.51891577 0.07119246 0.37411492] [0.98978913 0.53220829 0.28614268] [0.51021087 0.46779171 0.78614268] [0.01021087 0.03220829 0.21385732] [0.48978913 0.96779171 0.71385732] [0.10099778 0.29503807 0.30422969] [0.39900222 0.70496193 0.80422969] [0.89900222 0.79503807 0.19577031] [0.60099778 0.20496193 0.69577031]] cellpar = Cell([5.326162379314999, 9.177147928124015, 9.68141994650735]) forces = [[-5.32042890e-03 7.29597564e-04 -5.85710428e-04] [ 5.32042890e-03 -7.29597564e-04 -5.85710428e-04] [ 5.32042890e-03 7.29597564e-04 5.85710428e-04] [-5.32042890e-03 -7.29597564e-04 5.85710428e-04] [ 7.83818759e-05 -8.50764130e-04 -3.04384028e-03] [-7.83818759e-05 8.50764130e-04 -3.04384028e-03] [-7.83818759e-05 -8.50764130e-04 3.04384028e-03] [ 7.83818759e-05 8.50764130e-04 3.04384028e-03] [-1.76073315e-03 -3.79830858e-04 5.27744428e-04] [ 1.76073315e-03 3.79830858e-04 5.27744428e-04] [ 1.76073315e-03 -3.79830858e-04 -5.27744428e-04] [-1.76073315e-03 3.79830858e-04 -5.27744428e-04] [ 2.46935314e-04 5.99434877e-04 -8.41965677e-05] [-2.46935314e-04 -5.99434877e-04 -8.41965677e-05] [-2.46935314e-04 5.99434877e-04 8.41965677e-05] [ 2.46935314e-04 -5.99434877e-04 8.41965677e-05] [ 9.34402701e-05 -4.49561882e-04 2.26812911e-03] [-9.34402701e-05 4.49561882e-04 2.26812911e-03] [-9.34402701e-05 -4.49561882e-04 -2.26812911e-03] [ 9.34402701e-05 4.49561882e-04 -2.26812911e-03] [-2.12942243e-02 5.61306140e-02 6.96942543e-03] [ 2.12942243e-02 -5.61306140e-02 6.96942543e-03] [ 2.12942243e-02 5.61306140e-02 -6.96942543e-03] [-2.12942243e-02 -5.61306140e-02 -6.96942543e-03] [ 5.85930580e-03 6.50199146e-03 2.09339741e-02] [-5.85930580e-03 -6.50199146e-03 2.09339741e-02] [-5.85930580e-03 6.50199146e-03 -2.09339741e-02] [ 5.85930580e-03 -6.50199146e-03 -2.09339741e-02] [ 4.33596078e-03 -4.60158225e-03 -6.63702403e-03] [-4.33596078e-03 4.60158225e-03 -6.63702403e-03] [-4.33596078e-03 -4.60158225e-03 6.63702403e-03] [ 4.33596078e-03 4.60158225e-03 6.63702403e-03] [ 9.11459000e-04 -9.70039602e-04 -1.25020235e-03] [-9.11459000e-04 9.70039602e-04 -1.25020235e-03] [-9.11459000e-04 -9.70039602e-04 1.25020235e-03] [ 9.11459000e-04 9.70039602e-04 1.25020235e-03] [ 3.75375157e-04 4.92560507e-03 7.75514509e-04] [-3.75375157e-04 -4.92560507e-03 7.75514509e-04] [-3.75375157e-04 4.92560507e-03 -7.75514509e-04] [ 3.75375157e-04 -4.92560507e-03 -7.75514509e-04] [ 6.27954145e-03 2.40637280e-03 -2.09374780e-02] [-6.27954145e-03 -2.40637280e-03 -2.09374780e-02] [-6.27954145e-03 2.40637280e-03 2.09374780e-02] [ 6.27954145e-03 -2.40637280e-03 2.09374780e-02] [ 9.15955971e-03 1.14357463e-02 -4.84349478e-02] [-9.15955971e-03 -1.14357463e-02 -4.84349478e-02] [-9.15955971e-03 1.14357463e-02 4.84349478e-02] [ 9.15955971e-03 -1.14357463e-02 4.84349478e-02] [ 2.66982831e-02 4.88893715e-02 -4.01685901e-02] [-2.66982831e-02 -4.88893715e-02 -4.01685901e-02] [-2.66982831e-02 4.88893715e-02 4.01685901e-02] [ 2.66982831e-02 -4.88893715e-02 4.01685901e-02]] stress = [-0.00037825 -0.00047307 -0.00022322 0. 0. 0. ] energy per atom = -4.138086559928121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0