element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6C4D_mP52_14_2e_6e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['11.4338', '0.9789134', '0.97352586', '158.2231', '0.88044314', '0.34126712', '0.13540408', '0.17085913', '0.25246841', '0.26223931', '0.5016957', '0.47967664', '0.28635531', '0.48365771', '0.3905818', '0.39369325', '0.79963265', '0.38089751', '0.59694637', '0.74548457', '0.50615123', '0.6339237', '0.2504631', '0.070079933', '0.34454997', '0.40565729', '0.14386295', '0.36674114', '0.28355103', '0.14781445', '0.32895712', '0.74714865', '0.42254025', '0.054385444', '0.63515923', '0.43806028', '0.48028612', '0.011468092', '0.24588856', '0.2182006', '0.20984485', '0.34974695', '0.24191812'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[0.11955686 0.34126712 0.74503906] [0.82914087 0.25246841 0.90861982] [0.4983043 0.47967664 0.21534039] [0.51634229 0.3905818 0.08996446] [0.20036735 0.38089751 0.20268628] [0.25451543 0.50615123 0.11156087] [0.7495369 0.07007993 0.90591313] [0.59434271 0.14386295 0.03891615] [0.71644897 0.14781445 0.95459391] [0.25285135 0.42254025 0.69276321] [0.36484077 0.43806028 0.15487311] [0.98853191 0.24588856 0.79326749] [0.79015515 0.34974695 0.96792673]] spacegroup = 14 cell = [[4.2728, 0, 0], [0, 11.1927, 0], [1.3371201595553, 0, 11.05049758558]] ========================================= Step Time Energy fmax BFGS: 0 16:11:32 -221.248219 13.411921 BFGS: 1 16:11:33 -226.091836 15.236796 BFGS: 2 16:11:33 -225.505844 19.597837 BFGS: 3 16:11:34 -224.198031 24.915177 BFGS: 4 16:11:35 -228.077951 12.276414 BFGS: 5 16:11:36 -227.699614 11.365479 BFGS: 6 16:11:37 -229.212815 7.271069 BFGS: 7 16:11:38 -230.634681 4.145768 BFGS: 8 16:11:39 -231.107306 18.887768 BFGS: 9 16:11:40 -231.582425 4.208271 BFGS: 10 16:11:40 -230.936994 9.665304 BFGS: 11 16:11:41 -232.248179 4.446132 BFGS: 12 16:11:42 -232.387708 4.067506 BFGS: 13 16:11:42 -232.810537 1.415393 BFGS: 14 16:11:43 -232.768301 3.670991 BFGS: 15 16:11:44 -233.053767 1.959213 BFGS: 16 16:11:44 -233.083562 1.674218 BFGS: 17 16:11:45 -233.191757 0.802303 BFGS: 18 16:11:46 -233.227059 1.393900 BFGS: 19 16:11:48 -233.280217 0.803469 BFGS: 20 16:11:49 -233.302019 1.406158 BFGS: 21 16:11:50 -233.366933 0.904647 BFGS: 22 16:11:51 -233.408584 1.195485 BFGS: 23 16:11:52 -233.455569 0.644469 BFGS: 24 16:11:53 -233.538546 0.335859 BFGS: 25 16:11:53 -233.581289 1.415523 BFGS: 26 16:11:54 -233.579151 1.837274 BFGS: 27 16:11:55 -233.639136 1.072981 BFGS: 28 16:11:56 -233.677300 0.570810 BFGS: 29 16:11:57 -233.710999 1.750156 BFGS: 30 16:11:57 -233.727651 1.585867 BFGS: 31 16:11:58 -233.737265 0.756973 BFGS: 32 16:11:59 -233.764526 0.297348 BFGS: 33 16:11:59 -233.804773 0.520073 BFGS: 34 16:12:00 -233.852152 0.559668 BFGS: 35 16:12:01 -233.881931 0.452708 BFGS: 36 16:12:01 -233.895606 0.450778 BFGS: 37 16:12:02 -233.906944 0.836341 BFGS: 38 16:12:02 -233.915506 0.809641 BFGS: 39 16:12:03 -233.924279 1.903869 BFGS: 40 16:12:03 -233.895624 1.744717 BFGS: 41 16:12:04 -233.941677 0.850741 BFGS: 42 16:12:05 -233.946606 0.204807 BFGS: 43 16:12:05 -233.953732 0.350668 BFGS: 44 16:12:06 -233.971263 0.363987 BFGS: 45 16:12:06 -233.976637 0.167611 BFGS: 46 16:12:07 -233.984281 0.496223 BFGS: 47 16:12:07 -233.985309 0.482102 BFGS: 48 16:12:07 -233.992938 0.274207 BFGS: 49 16:12:08 -234.002338 0.194326 BFGS: 50 16:12:08 -234.011641 1.725635 BFGS: 51 16:12:09 -234.022549 1.573915 BFGS: 52 16:12:10 -234.038371 0.781334 BFGS: 53 16:12:11 -234.056819 0.445479 BFGS: 54 16:12:11 -234.070091 0.336421 BFGS: 55 16:12:12 -234.086591 0.364778 BFGS: 56 16:12:12 -234.097341 0.480214 BFGS: 57 16:12:13 -234.112440 0.441556 BFGS: 58 16:12:14 -234.123740 0.544388 BFGS: 59 16:12:15 -234.139661 0.475144 BFGS: 60 16:12:16 -234.151439 0.537775 BFGS: 61 16:12:16 -234.164021 0.463564 BFGS: 62 16:12:17 -234.173990 0.459343 BFGS: 63 16:12:18 -234.184755 0.422997 BFGS: 64 16:12:18 -234.191480 0.413743 BFGS: 65 16:12:19 -234.199443 0.438115 BFGS: 66 16:12:20 -234.204462 0.418972 BFGS: 67 16:12:20 -234.212765 0.404214 BFGS: 68 16:12:21 -234.222894 0.397265 BFGS: 69 16:12:21 -234.232706 0.360583 BFGS: 70 16:12:22 -234.242007 0.273714 BFGS: 71 16:12:22 -234.249781 0.153454 BFGS: 72 16:12:23 -234.257054 0.165727 BFGS: 73 16:12:23 -234.265757 0.282095 BFGS: 74 16:12:24 -234.272452 1.027842 BFGS: 75 16:12:25 -234.279596 1.014205 BFGS: 76 16:12:25 -234.288802 0.750027 BFGS: 77 16:12:26 -234.297710 0.619466 BFGS: 78 16:12:26 -234.308119 0.540663 BFGS: 79 16:12:27 -234.318382 0.531883 BFGS: 80 16:12:28 -234.330323 0.541755 BFGS: 81 16:12:28 -234.338863 0.516085 BFGS: 82 16:12:29 -234.351595 0.524646 BFGS: 83 16:12:30 -234.362165 0.493586 BFGS: 84 16:12:31 -234.374375 0.481843 BFGS: 85 16:12:31 -234.385092 0.452032 BFGS: 86 16:12:31 -234.396190 0.429145 BFGS: 87 16:12:32 -234.406597 0.398833 BFGS: 88 16:12:33 -234.420023 0.366871 BFGS: 89 16:12:34 -234.429511 0.338393 BFGS: 90 16:12:34 -234.439061 0.304383 BFGS: 91 16:12:35 -234.448789 0.270374 BFGS: 92 16:12:35 -234.459123 0.236982 BFGS: 93 16:12:36 -234.477883 0.214550 BFGS: 94 16:12:36 -234.488068 0.230994 BFGS: 95 16:12:36 -234.494935 0.252178 BFGS: 96 16:12:37 -234.502238 0.276334 BFGS: 97 16:12:38 -234.508364 0.301341 BFGS: 98 16:12:38 -234.516005 0.329417 BFGS: 99 16:12:39 -234.521515 0.354389 BFGS: 100 16:12:40 -234.527335 0.385009 BFGS: 101 16:12:41 -234.532394 0.409165 BFGS: 102 16:12:41 -234.536774 0.434346 BFGS: 103 16:12:42 -234.541490 0.456248 BFGS: 104 16:12:42 -234.550860 0.477582 BFGS: 105 16:12:42 -234.555324 0.494536 BFGS: 106 16:12:43 -234.560107 0.511507 BFGS: 107 16:12:43 -234.566824 0.525156 BFGS: 108 16:12:44 -234.571441 0.536574 BFGS: 109 16:12:44 -234.582821 0.546817 BFGS: 110 16:12:45 -234.588232 0.555183 BFGS: 111 16:12:46 -234.594686 0.559838 BFGS: 112 16:12:47 -234.601060 0.561147 BFGS: 113 16:12:47 -234.611454 0.555816 BFGS: 114 16:12:48 -234.621533 0.585037 BFGS: 115 16:12:48 -234.627205 0.582126 BFGS: 116 16:12:49 -234.635423 0.567754 BFGS: 117 16:12:49 -234.642418 0.548840 BFGS: 118 16:12:49 -234.648697 0.530256 BFGS: 119 16:12:50 -234.654354 0.509634 BFGS: 120 16:12:50 -234.660528 0.489012 BFGS: 121 16:12:51 -234.666706 0.466063 BFGS: 122 16:12:51 -234.673181 0.442924 BFGS: 123 16:12:52 -234.677655 0.416777 BFGS: 124 16:12:52 -234.679911 0.389239 BFGS: 125 16:12:53 -234.688556 0.364596 BFGS: 126 16:12:53 -234.695185 0.337003 BFGS: 127 16:12:54 -234.702236 0.392926 BFGS: 128 16:12:54 -234.706581 0.430798 BFGS: 129 16:12:55 -234.714898 0.482855 BFGS: 130 16:12:56 -234.722927 0.520899 BFGS: 131 16:12:57 -234.731922 0.566975 BFGS: 132 16:12:57 -234.740773 0.600042 BFGS: 133 16:12:58 -234.750134 0.639859 BFGS: 134 16:12:58 -234.760008 0.664856 BFGS: 135 16:12:59 -234.770995 0.688109 BFGS: 136 16:12:59 -234.785069 0.691895 BFGS: 137 16:13:00 -234.799595 0.674001 BFGS: 138 16:13:00 -234.811773 0.768582 BFGS: 139 16:13:00 -234.821739 0.521303 BFGS: 140 16:13:01 -234.824308 0.571941 BFGS: 141 16:13:01 -234.831101 0.771014 BFGS: 142 16:13:02 -234.849824 0.749546 BFGS: 143 16:13:02 -234.854794 1.471671 BFGS: 144 16:13:03 -234.859579 0.498105 BFGS: 145 16:13:04 -234.862501 0.368287 BFGS: 146 16:13:04 -234.868699 0.202399 BFGS: 147 16:13:05 -234.872247 0.206832 BFGS: 148 16:13:05 -234.874571 0.207508 BFGS: 149 16:13:06 -234.877027 0.361891 BFGS: 150 16:13:07 -234.879219 0.195285 BFGS: 151 16:13:07 -234.882487 0.473469 BFGS: 152 16:13:08 -234.884783 0.183897 BFGS: 153 16:13:08 -234.887391 0.898660 BFGS: 154 16:13:09 -234.889486 0.771253 BFGS: 155 16:13:10 -234.891661 0.449198 BFGS: 156 16:13:10 -234.896187 0.159936 BFGS: 157 16:13:11 -234.898865 0.176349 BFGS: 158 16:13:11 -234.903028 0.199022 BFGS: 159 16:13:12 -234.906737 0.243897 BFGS: 160 16:13:12 -234.912981 0.239481 BFGS: 161 16:13:13 -234.914177 0.217542 BFGS: 162 16:13:13 -234.917619 0.176120 BFGS: 163 16:13:14 -234.915335 0.241695 BFGS: 164 16:13:14 -234.917321 0.327581 BFGS: 165 16:13:15 -234.922014 0.448033 BFGS: 166 16:13:15 -234.927958 0.605075 BFGS: 167 16:13:16 -234.932082 0.803937 BFGS: 168 16:13:16 -234.943999 1.010747 BFGS: 169 16:13:16 -234.953122 1.064228 BFGS: 170 16:13:17 -234.956443 1.020708 BFGS: 171 16:13:17 -234.960279 0.969545 BFGS: 172 16:13:18 -234.965466 0.905214 BFGS: 173 16:13:18 -234.969046 0.848845 BFGS: 174 16:13:19 -234.972060 0.787627 BFGS: 175 16:13:19 -234.975383 0.730441 BFGS: 176 16:13:20 -234.978533 0.672960 BFGS: 177 16:13:20 -234.982103 0.615607 BFGS: 178 16:13:20 -234.984274 0.562399 BFGS: 179 16:13:21 -234.997556 0.504195 BFGS: 180 16:13:21 -235.000150 0.461199 BFGS: 181 16:13:22 -235.002561 0.416222 BFGS: 182 16:13:22 -235.007676 0.371900 BFGS: 183 16:13:23 -235.009886 0.329433 BFGS: 184 16:13:24 -235.011967 0.286945 BFGS: 185 16:13:24 -235.014062 0.244545 BFGS: 186 16:13:24 -235.016043 0.203162 BFGS: 187 16:13:25 -235.018020 0.162670 BFGS: 188 16:13:25 -235.019906 0.128893 BFGS: 189 16:13:26 -235.021792 0.115306 BFGS: 190 16:13:26 -235.023610 0.104306 BFGS: 191 16:13:26 -235.025444 0.097797 BFGS: 192 16:13:26 -235.027230 0.095218 BFGS: 193 16:13:26 -235.027958 0.105682 BFGS: 194 16:13:26 -235.029748 0.136647 BFGS: 195 16:13:27 -235.031673 0.171584 BFGS: 196 16:13:28 -235.033632 0.203783 BFGS: 197 16:13:29 -235.035657 0.238661 BFGS: 198 16:13:29 -235.037649 0.270422 BFGS: 199 16:13:30 -235.044731 0.303811 BFGS: 200 16:13:31 -235.047124 0.335825 BFGS: 201 16:13:32 -235.049549 0.369696 BFGS: 202 16:13:32 -235.052069 0.400157 BFGS: 203 16:13:33 -235.054743 0.432006 BFGS: 204 16:13:34 -235.061945 0.460894 BFGS: 205 16:13:34 -235.067308 0.487468 BFGS: 206 16:13:35 -235.070122 0.511923 BFGS: 207 16:13:35 -235.073139 0.537505 BFGS: 208 16:13:36 -235.076316 0.560409 BFGS: 209 16:13:37 -235.079677 0.584585 BFGS: 210 16:13:38 -235.082502 0.606247 BFGS: 211 16:13:38 -235.086253 0.627697 BFGS: 212 16:13:39 -235.090734 0.649435 BFGS: 213 16:13:39 -235.096516 0.664128 BFGS: 214 16:13:40 -235.101545 0.680953 BFGS: 215 16:13:41 -235.106157 0.681696 BFGS: 216 16:13:41 -235.111115 0.683183 BFGS: 217 16:13:42 -235.116088 0.626656 BFGS: 218 16:13:43 -235.122032 0.531778 BFGS: 219 16:13:43 -235.126643 0.361608 BFGS: 220 16:13:43 -235.130744 0.291210 BFGS: 221 16:13:44 -235.134373 0.275226 BFGS: 222 16:13:45 -235.139563 0.175399 BFGS: 223 16:13:45 -235.144163 0.185992 BFGS: 224 16:13:46 -235.147558 0.251802 BFGS: 225 16:13:47 -235.151046 0.280284 BFGS: 226 16:13:48 -235.153825 0.299529 BFGS: 227 16:13:48 -235.156489 0.314742 BFGS: 228 16:13:48 -235.158380 0.329245 BFGS: 229 16:13:49 -235.156114 0.343105 BFGS: 230 16:13:49 -235.163400 0.353333 BFGS: 231 16:13:49 -235.166025 0.368694 BFGS: 232 16:13:50 -235.163709 0.383197 BFGS: 233 16:13:51 -235.166168 0.396754 BFGS: 234 16:13:51 -235.168601 0.412153 BFGS: 235 16:13:52 -235.171031 0.428892 BFGS: 236 16:13:53 -235.173412 0.447558 BFGS: 237 16:13:54 -235.175691 0.468694 BFGS: 238 16:13:54 -235.177940 0.495534 BFGS: 239 16:13:55 -235.180409 0.542800 BFGS: 240 16:13:55 -235.183704 0.205677 BFGS: 241 16:13:56 -235.183984 0.168141 BFGS: 242 16:13:56 -235.185988 0.094097 BFGS: 243 16:13:57 -235.178135 0.110091 BFGS: 244 16:13:58 -235.181464 0.155901 BFGS: 245 16:13:58 -235.185090 0.189846 BFGS: 246 16:13:59 -235.190108 0.239455 BFGS: 247 16:14:00 -235.195306 0.279683 BFGS: 248 16:14:01 -235.201716 0.325783 BFGS: 249 16:14:01 -235.207611 0.352971 BFGS: 250 16:14:02 -235.213996 0.370805 BFGS: 251 16:14:02 -235.215882 0.350757 BFGS: 252 16:14:03 -235.217663 0.329542 BFGS: 253 16:14:03 -235.221896 0.253486 BFGS: 254 16:14:03 -235.223570 0.223350 BFGS: 255 16:14:04 -235.223819 0.159404 BFGS: 256 16:14:04 -235.226337 0.135480 BFGS: 257 16:14:04 -235.229164 0.140202 BFGS: 258 16:14:05 -235.231499 0.155976 BFGS: 259 16:14:05 -235.231371 0.165139 BFGS: 260 16:14:06 -235.234313 0.167407 BFGS: 261 16:14:06 -235.239393 0.166668 BFGS: 262 16:14:07 -235.241342 0.148273 BFGS: 263 16:14:07 -235.248268 0.198060 BFGS: 264 16:14:08 -235.250187 0.199920 BFGS: 265 16:14:08 -235.250899 0.289229 BFGS: 266 16:14:09 -235.252721 0.414399 BFGS: 267 16:14:09 -235.255067 0.549760 BFGS: 268 16:14:10 -235.260517 0.623694 BFGS: 269 16:14:10 -235.259779 0.639414 BFGS: 270 16:14:11 -235.260384 0.609400 BFGS: 271 16:14:11 -235.265629 0.583878 BFGS: 272 16:14:11 -235.265246 0.535933 BFGS: 273 16:14:12 -235.268569 0.512113 BFGS: 274 16:14:12 -235.268359 0.484106 BFGS: 275 16:14:13 -235.269358 0.441263 BFGS: 276 16:14:13 -235.272943 0.402499 BFGS: 277 16:14:13 -235.270590 0.327655 BFGS: 278 16:14:14 -235.274282 0.250027 BFGS: 279 16:14:14 -235.277699 0.205846 BFGS: 280 16:14:15 -235.277898 0.100582 BFGS: 281 16:14:15 -235.278783 0.081943 BFGS: 282 16:14:15 -235.282257 0.124624 BFGS: 283 16:14:16 -235.282411 0.166207 BFGS: 284 16:14:16 -235.282529 0.290099 BFGS: 285 16:14:16 -235.285923 0.417517 BFGS: 286 16:14:17 -235.289858 0.592687 BFGS: 287 16:14:17 -235.291028 0.848077 BFGS: 288 16:14:18 -235.295289 1.335289 BFGS: 289 16:14:18 -235.296948 0.917401 BFGS: 290 16:14:19 -235.296802 0.982313 BFGS: 291 16:14:19 -235.297685 1.005981 BFGS: 292 16:14:19 -235.301461 0.913078 BFGS: 293 16:14:20 -235.303595 0.909114 BFGS: 294 16:14:20 -235.307745 0.984653 BFGS: 295 16:14:21 -235.307719 0.732446 BFGS: 296 16:14:21 -235.310752 0.754416 BFGS: 297 16:14:22 -235.309731 0.367955 BFGS: 298 16:14:22 -235.310520 0.301621 BFGS: 299 16:14:22 -235.313044 0.294596 BFGS: 300 16:14:23 -235.313895 0.161735 BFGS: 301 16:14:23 -235.315885 0.095063 BFGS: 302 16:14:24 -235.316554 0.138214 BFGS: 303 16:14:24 -235.319064 0.216574 BFGS: 304 16:14:25 -235.319492 0.271584 BFGS: 305 16:14:25 -235.317502 0.283942 BFGS: 306 16:14:26 -235.317937 0.248343 BFGS: 307 16:14:26 -235.321065 0.162140 BFGS: 308 16:14:26 -235.319730 0.143182 BFGS: 309 16:14:27 -235.317317 0.091897 BFGS: 310 16:14:27 -235.317933 0.159173 BFGS: 311 16:14:28 -235.321208 0.502057 BFGS: 312 16:14:28 -235.321790 0.503722 BFGS: 313 16:14:29 -235.321975 0.196984 BFGS: 314 16:14:29 -235.324789 0.137903 BFGS: 315 16:14:30 -235.325772 0.261772 BFGS: 316 16:14:30 -235.327734 0.335865 BFGS: 317 16:14:30 -235.333069 0.372627 BFGS: 318 16:14:31 -235.334652 0.394217 BFGS: 319 16:14:31 -235.337342 0.412254 BFGS: 320 16:14:32 -235.339289 0.424196 BFGS: 321 16:14:32 -235.340911 0.433239 BFGS: 322 16:14:33 -235.342391 0.440699 BFGS: 323 16:14:33 -235.344254 0.444721 BFGS: 324 16:14:34 -235.344721 0.440945 BFGS: 325 16:14:34 -235.345037 0.433253 BFGS: 326 16:14:35 -235.341927 0.413245 BFGS: 327 16:14:35 -235.342128 0.402606 BFGS: 328 16:14:36 -235.342400 0.373769 BFGS: 329 16:14:36 -235.342552 0.342333 BFGS: 330 16:14:36 -235.342235 0.259780 BFGS: 331 16:14:37 -235.342640 0.156017 BFGS: 332 16:14:37 -235.343700 0.106565 BFGS: 333 16:14:38 -235.341269 0.113718 BFGS: 334 16:14:38 -235.343391 0.078001 BFGS: 335 16:14:39 -235.343154 0.113850 BFGS: 336 16:14:40 -235.344476 0.166387 BFGS: 337 16:14:40 -235.343059 0.205058 BFGS: 338 16:14:41 -235.345867 0.269013 BFGS: 339 16:14:41 -235.346034 0.271580 BFGS: 340 16:14:42 -235.349030 0.310886 BFGS: 341 16:14:42 -235.351045 0.356702 BFGS: 342 16:14:43 -235.348078 0.328526 BFGS: 343 16:14:43 -235.348317 0.321946 BFGS: 344 16:14:44 -235.351563 0.283428 BFGS: 345 16:14:44 -235.349781 0.235340 BFGS: 346 16:14:44 -235.350729 0.196070 BFGS: 347 16:14:45 -235.349105 0.154266 BFGS: 348 16:14:45 -235.350227 0.048384 BFGS: 349 16:14:46 -235.351523 0.041094 BFGS: 350 16:14:46 -235.347196 0.055581 BFGS: 351 16:14:47 -235.349512 0.062816 BFGS: 352 16:14:47 -235.350212 0.060767 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BFGS: 703 16:17:48 -235.361369 0.032356 BFGS: 704 16:17:49 -235.363853 0.065066 BFGS: 705 16:17:49 -235.359501 0.032935 BFGS: 706 16:17:50 -235.361657 0.033585 BFGS: 707 16:17:51 -235.360407 0.098944 BFGS: 708 16:17:51 -235.363112 0.074062 BFGS: 709 16:17:52 -235.356269 0.038623 BFGS: 710 16:17:53 -235.358690 0.032814 BFGS: 711 16:17:53 -235.361637 0.086916 BFGS: 712 16:17:54 -235.361708 0.033604 BFGS: 713 16:17:54 -235.363336 0.071776 BFGS: 714 16:17:55 -235.363811 0.066225 BFGS: 715 16:17:56 -235.355750 0.041425 BFGS: 716 16:17:56 -235.356731 0.037947 BFGS: 717 16:17:57 -235.362303 0.080899 BFGS: 718 16:17:57 -235.361387 0.032673 BFGS: 719 16:17:58 -235.363843 0.065558 BFGS: 720 16:17:59 -235.361566 0.033400 BFGS: 721 16:18:00 -235.361673 0.033794 BFGS: 722 16:18:00 -235.360380 0.097695 BFGS: 723 16:18:00 -235.363093 0.074179 BFGS: 724 16:18:01 -235.358338 0.037844 BFGS: 725 16:18:01 -235.361017 0.032228 BFGS: 726 16:18:02 -235.361667 0.085861 BFGS: 727 16:18:02 -235.361726 0.033885 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BFGS: 778 16:18:31 -235.359410 0.033441 BFGS: 779 16:18:31 -235.363878 0.066141 BFGS: 780 16:18:32 -235.361632 0.034156 BFGS: 781 16:18:32 -235.361736 0.034473 BFGS: 782 16:18:33 -235.357484 0.094847 BFGS: 783 16:18:33 -235.361551 0.074143 BFGS: 784 16:18:34 -235.359896 0.036459 BFGS: 785 16:18:34 -235.361037 0.032585 BFGS: 786 16:18:35 -235.355035 0.084990 BFGS: 787 16:18:35 -235.361778 0.034443 BFGS: 788 16:18:36 -235.363367 0.071892 BFGS: 789 16:18:36 -235.361782 0.067055 BFGS: 790 16:18:37 -235.359476 0.038501 BFGS: 791 16:18:37 -235.358871 0.033277 BFGS: 792 16:18:38 -235.360278 0.079902 BFGS: 793 16:18:39 -235.361491 0.033816 BFGS: 794 16:18:40 -235.363835 0.067032 BFGS: 795 16:18:40 -235.361664 0.034336 BFGS: 796 16:18:41 -235.361769 0.034633 BFGS: 797 16:18:42 -235.355391 0.094471 BFGS: 798 16:18:42 -235.359459 0.074393 BFGS: 799 16:18:43 -235.359955 0.035880 BFGS: 800 16:18:43 -235.361107 0.032872 BFGS: 801 16:18:44 -235.354973 0.084798 BFGS: 802 16:18:45 -235.361812 0.034607 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BFGS: 828 16:18:58 -235.360979 0.074702 BFGS: 829 16:18:58 -235.358490 0.034793 BFGS: 830 16:18:59 -235.359610 0.033328 BFGS: 831 16:19:00 -235.356511 0.084394 BFGS: 832 16:19:01 -235.363970 0.063612 BFGS: 833 16:19:01 -235.357825 0.037747 BFGS: 834 16:19:02 -235.358829 0.033061 BFGS: 835 16:19:02 -235.357372 0.078633 BFGS: 836 16:19:03 -235.361460 0.033939 BFGS: 837 16:19:03 -235.363911 0.065637 BFGS: 838 16:19:04 -235.361639 0.034537 BFGS: 839 16:19:04 -235.361745 0.034759 BFGS: 840 16:19:05 -235.355592 0.091714 BFGS: 841 16:19:06 -235.361121 0.073634 BFGS: 842 16:19:07 -235.358442 0.035084 BFGS: 843 16:19:08 -235.359564 0.033370 BFGS: 844 16:19:09 -235.356658 0.083358 BFGS: 845 16:19:09 -235.361824 0.034758 BFGS: 846 16:19:10 -235.361296 0.072035 BFGS: 847 16:19:10 -235.361753 0.067646 BFGS: 848 16:19:11 -235.358021 0.037015 BFGS: 849 16:19:11 -235.358972 0.032837 BFGS: 850 16:19:11 -235.357230 0.079176 BFGS: 851 16:19:12 -235.361552 0.034162 BFGS: 852 16:19:12 -235.361735 0.067709 BFGS: 853 16:19:13 -235.361723 0.034750 BFGS: 854 16:19:14 -235.361825 0.034958 BFGS: 855 16:19:14 -235.355444 0.092074 BFGS: 856 16:19:15 -235.360570 0.074471 BFGS: 857 16:19:15 -235.358540 0.034244 BFGS: 858 16:19:15 -235.361212 0.033630 BFGS: 859 16:19:16 -235.356535 0.083925 BFGS: 860 16:19:16 -235.363943 0.065061 BFGS: 861 16:19:17 -235.357971 0.036611 BFGS: 862 16:19:17 -235.358936 0.032882 BFGS: 863 16:19:17 -235.357363 0.078291 BFGS: 864 16:19:18 -235.361515 0.034186 BFGS: 865 16:19:19 -235.361811 0.066673 BFGS: 866 16:19:19 -235.361687 0.034737 BFGS: 867 16:19:20 -235.361789 0.034928 BFGS: 868 16:19:20 -235.355584 0.090889 BFGS: 869 16:19:21 -235.360646 0.073861 BFGS: 870 16:19:21 -235.360141 0.033960 BFGS: 871 16:19:22 -235.361229 0.033765 BFGS: 872 16:19:22 -235.356645 0.082942 BFGS: 873 16:19:23 -235.363955 0.064813 BFGS: 874 16:19:24 -235.358053 0.036027 BFGS: 875 16:19:24 -235.360545 0.033123 BFGS: 876 16:19:25 -235.357432 0.077848 BFGS: 877 16:19:26 -235.361537 0.034284 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BFGS: 903 16:19:42 -235.361595 0.034468 BFGS: 904 16:19:43 -235.359791 0.066886 BFGS: 905 16:19:43 -235.361746 0.034917 BFGS: 906 16:19:44 -235.361836 0.035029 BFGS: 907 16:19:44 -235.355851 0.087776 BFGS: 908 16:19:45 -235.356446 0.073351 BFGS: 909 16:19:45 -235.360431 0.033176 BFGS: 910 16:19:45 -235.361385 0.034138 BFGS: 911 16:19:46 -235.355233 0.080700 BFGS: 912 16:19:47 -235.361373 0.066940 BFGS: 913 16:19:48 -235.359916 0.033838 BFGS: 914 16:19:48 -235.360987 0.033782 BFGS: 915 16:19:49 -235.355981 0.075968 BFGS: 916 16:19:49 -235.361631 0.034527 BFGS: 917 16:19:50 -235.361812 0.067232 BFGS: 918 16:19:51 -235.361348 0.034918 BFGS: 919 16:19:51 -235.361434 0.035058 BFGS: 920 16:19:52 -235.355972 0.086437 BFGS: 921 16:19:53 -235.358023 0.073265 BFGS: 922 16:19:54 -235.358948 0.032751 BFGS: 923 16:19:54 -235.359864 0.034232 BFGS: 924 16:19:55 -235.356862 0.080077 BFGS: 925 16:19:55 -235.361340 0.067309 BFGS: 926 16:19:56 -235.360025 0.033200 BFGS: 927 16:19:56 -235.359489 0.033956 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BFGS: 953 16:20:12 -235.363434 0.066679 BFGS: 954 16:20:13 -235.361367 0.034903 BFGS: 955 16:20:13 -235.361442 0.034940 BFGS: 956 16:20:14 -235.356954 0.082228 BFGS: 957 16:20:14 -235.356572 0.071937 BFGS: 958 16:20:15 -235.360693 0.033317 BFGS: 959 16:20:16 -235.361098 0.034339 BFGS: 960 16:20:16 -235.355641 0.077521 BFGS: 961 16:20:17 -235.363384 0.067289 BFGS: 962 16:20:18 -235.358260 0.033648 BFGS: 963 16:20:19 -235.361221 0.034310 BFGS: 964 16:20:19 -235.356165 0.074003 BFGS: 965 16:20:20 -235.359272 0.034447 BFGS: 966 16:20:21 -235.361751 0.067718 BFGS: 967 16:20:21 -235.361443 0.034907 BFGS: 968 16:20:21 -235.361456 0.065527 BFGS: 969 16:20:22 -235.362001 0.063392 BFGS: 970 16:20:22 -235.358161 0.033089 BFGS: 971 16:20:22 -235.359088 0.033843 BFGS: 972 16:20:23 -235.358398 0.073161 BFGS: 973 16:20:23 -235.359188 0.034319 BFGS: 974 16:20:23 -235.361893 0.066029 BFGS: 975 16:20:24 -235.359311 0.034721 BFGS: 976 16:20:24 -235.361433 0.034885 BFGS: 977 16:20:25 -235.357013 0.081244 BFGS: 978 16:20:26 -235.358664 0.071346 BFGS: 979 16:20:26 -235.358908 0.033393 BFGS: 980 16:20:27 -235.359045 0.034230 BFGS: 981 16:20:28 -235.357729 0.076929 BFGS: 982 16:20:29 -235.359192 0.066808 BFGS: 983 16:20:29 -235.358270 0.033343 BFGS: 984 16:20:29 -235.359177 0.034060 BFGS: 985 16:20:30 -235.358250 0.073360 BFGS: 986 16:20:30 -235.361321 0.034530 BFGS: 987 16:20:31 -235.359129 0.067433 BFGS: 988 16:20:31 -235.361440 0.034612 BFGS: 989 16:20:32 -235.360880 0.065047 BFGS: 990 16:20:33 -235.363585 0.062554 BFGS: 991 16:20:33 -235.358124 0.038654 BFGS: 992 16:20:34 -235.358996 0.034461 BFGS: 993 16:20:35 -235.358240 0.071460 BFGS: 994 16:20:35 -235.359168 0.034466 BFGS: 995 16:20:36 -235.359250 0.065726 BFGS: 996 16:20:36 -235.361351 0.034675 BFGS: 997 16:20:37 -235.361428 0.034660 BFGS: 998 16:20:37 -235.357139 0.080401 BFGS: 999 16:20:37 -235.358726 0.070800 BFGS: 1000 16:20:38 -235.358901 0.033820 BFGS: 1001 16:20:38 -235.359050 0.034364 BFGS: 1002 16:20:39 -235.357827 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-235.361217 0.055029 BFGS: 9885 17:28:10 -235.357008 0.032545 BFGS: 9886 17:28:10 -235.359147 0.051689 BFGS: 9887 17:28:10 -235.361216 0.055251 BFGS: 9888 17:28:11 -235.361225 0.052244 BFGS: 9889 17:28:11 -235.357005 0.037626 BFGS: 9890 17:28:12 -235.357008 0.034354 BFGS: 9891 17:28:12 -235.361216 0.055053 BFGS: 9892 17:28:12 -235.357009 0.032789 BFGS: 9893 17:28:13 -235.359147 0.051452 BFGS: 9894 17:28:13 -235.361215 0.055241 BFGS: 9895 17:28:13 -235.359147 0.052196 BFGS: 9896 17:28:14 -235.361224 0.052671 BFGS: 9897 17:28:14 -235.359147 0.052280 BFGS: 9898 17:28:14 -235.361224 0.052206 BFGS: 9899 17:28:15 -235.359147 0.052248 BFGS: 9900 17:28:15 -235.361225 0.052085 BFGS: 9901 17:28:16 -235.359147 0.052191 BFGS: 9902 17:28:16 -235.359147 0.052145 BFGS: 9903 17:28:16 -235.359084 0.032059 BFGS: 9904 17:28:17 -235.361224 0.051402 BFGS: 9905 17:28:17 -235.359149 0.053430 BFGS: 9906 17:28:17 -235.359147 0.052708 BFGS: 9907 17:28:18 -235.359084 0.032040 BFGS: 9908 17:28:18 -235.359146 0.051983 BFGS: 9909 17:28:18 -235.359146 0.051362 BFGS: 9910 17:28:18 -235.359084 0.031988 BFGS: 9911 17:28:19 -235.361224 0.050665 BFGS: 9912 17:28:19 -235.359149 0.053628 BFGS: 9913 17:28:19 -235.359147 0.052784 BFGS: 9914 17:28:20 -235.359084 0.031984 BFGS: 9915 17:28:20 -235.359146 0.052056 BFGS: 9916 17:28:20 -235.359146 0.051427 BFGS: 9917 17:28:20 -235.359084 0.031964 BFGS: 9918 17:28:21 -235.359146 0.050805 BFGS: 9919 17:28:21 -235.361224 0.049889 BFGS: 9920 17:28:21 -235.359146 0.050769 BFGS: 9921 17:28:21 -235.359146 0.050743 BFGS: 9922 17:28:22 -235.359082 0.031967 BFGS: 9923 17:28:22 -235.359084 0.031900 BFGS: 9924 17:28:22 -235.359151 0.055395 BFGS: 9925 17:28:23 -235.359148 0.053823 BFGS: 9926 17:28:23 -235.359081 0.032126 BFGS: 9927 17:28:23 -235.359147 0.052802 BFGS: 9928 17:28:24 -235.359146 0.051908 BFGS: 9929 17:28:24 -235.359081 0.032170 BFGS: 9930 17:28:24 -235.359145 0.050090 BFGS: 9931 17:28:25 -235.359084 0.031814 BFGS: 9932 17:28:25 -235.359145 0.048995 BFGS: 9933 17:28:25 -235.357007 0.031860 BFGS: 9934 17:28:26 -235.359083 0.031816 BFGS: 9935 17:28:26 -235.359084 0.031851 BFGS: 9936 17:28:26 -235.359151 0.056919 BFGS: 9937 17:28:27 -235.359149 0.054968 BFGS: 9938 17:28:27 -235.359075 0.032788 BFGS: 9939 17:28:27 -235.359147 0.053337 BFGS: 9940 17:28:28 -235.359146 0.051698 BFGS: 9941 17:28:28 -235.359074 0.032932 BFGS: 9942 17:28:28 -235.357006 0.031865 BFGS: 9943 17:28:29 -235.359083 0.031925 BFGS: 9944 17:28:29 -235.359084 0.031831 BFGS: 9945 17:28:29 -235.359150 0.056675 BFGS: 9946 17:28:29 -235.359148 0.054917 BFGS: 9947 17:28:30 -235.359073 0.033218 BFGS: 9948 17:28:30 -235.359147 0.053256 BFGS: 9949 17:28:30 -235.359145 0.051430 BFGS: 9950 17:28:30 -235.359071 0.033245 BFGS: 9951 17:28:31 -235.357006 0.031768 BFGS: 9952 17:28:31 -235.359082 0.032021 BFGS: 9953 17:28:31 -235.359084 0.031865 BFGS: 9954 17:28:32 -235.359150 0.057887 BFGS: 9955 17:28:32 -235.359149 0.055594 BFGS: 9956 17:28:32 -235.359070 0.033487 BFGS: 9957 17:28:32 -235.359147 0.053760 BFGS: 9958 17:28:33 -235.359145 0.052118 BFGS: 9959 17:28:33 -235.359068 0.033495 BFGS: 9960 17:28:34 -235.357005 0.031765 BFGS: 9961 17:28:34 -235.359082 0.032042 BFGS: 9962 17:28:34 -235.357005 0.031744 BFGS: 9963 17:28:35 -235.357005 0.031729 BFGS: 9964 17:28:35 -235.359033 0.034942 BFGS: 9965 17:28:35 -235.359076 0.032319 BFGS: 9966 17:28:35 -235.357479 0.066277 BFGS: 9967 17:28:36 -235.359142 0.058498 BFGS: 9968 17:28:36 -235.359141 0.052962 BFGS: 9969 17:28:36 -235.359025 0.035801 BFGS: 9970 17:28:37 -235.361215 0.049601 BFGS: 9971 17:28:37 -235.357518 0.065830 BFGS: 9972 17:28:37 -235.359142 0.058788 BFGS: 9973 17:28:38 -235.359140 0.053490 BFGS: 9974 17:28:38 -235.359026 0.035884 BFGS: 9975 17:28:38 -235.361214 0.051997 BFGS: 9976 17:28:39 -235.357530 0.065908 BFGS: 9977 17:28:39 -235.359141 0.059010 BFGS: 9978 17:28:39 -235.359139 0.053593 BFGS: 9979 17:28:40 -235.359026 0.035944 BFGS: 9980 17:28:40 -235.361213 0.052098 BFGS: 9981 17:28:40 -235.359114 0.065886 BFGS: 9982 17:28:41 -235.359134 0.060343 BFGS: 9983 17:28:41 -235.359025 0.036070 BFGS: 9984 17:28:41 -235.359139 0.057005 BFGS: 9985 17:28:41 -235.359139 0.054927 BFGS: 9986 17:28:41 -235.359012 0.037014 BFGS: 9987 17:28:42 -235.359140 0.053152 BFGS: 9988 17:28:42 -235.359075 0.032463 BFGS: 9989 17:28:42 -235.359141 0.052920 BFGS: 9990 17:28:43 -235.359141 0.052668 BFGS: 9991 17:28:43 -235.360150 0.038308 BFGS: 9992 17:28:43 -235.359070 0.032952 BFGS: 9993 17:28:43 -235.357418 0.067559 BFGS: 9994 17:28:44 -235.359126 0.059287 BFGS: 9995 17:28:44 -235.359139 0.054977 BFGS: 9996 17:28:44 -235.360126 0.040049 BFGS: 9997 17:28:44 -235.359081 0.032213 BFGS: 9998 17:28:45 -235.357412 0.069890 BFGS: 9999 17:28:45 -235.359124 0.060797 BFGS: 10000 17:28:45 -235.359139 0.055234 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.06026987649868158 eV/Angstrom Maximum stress component: 0.0008973396417332597 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O'] basis = [[0.93202989 0.32802659 0.74419031] [0.06797011 0.82802659 0.75580969] [0.06797011 0.67197341 0.25580969] [0.93202989 0.17197341 0.24419031] [0.6682021 0.24122303 0.90624704] [0.3317979 0.74122303 0.59375296] [0.3317979 0.75877697 0.09375296] [0.6682021 0.25877697 0.40624704] [0.49072047 0.45354285 0.21780724] [0.50927953 0.95354285 0.28219276] [0.50927953 0.54645715 0.78219276] [0.49072047 0.04645715 0.71780724] [0.47305852 0.36644459 0.0646997 ] [0.52694148 0.86644459 0.4353003 ] [0.52694148 0.63355541 0.9353003 ] [0.47305852 0.13355541 0.5646997 ] [0.07195341 0.37569411 0.16464791] [0.92804659 0.87569411 0.33535209] [0.92804659 0.62430589 0.83535209] [0.07195341 0.12430589 0.66464791] [0.18339277 0.53243492 0.08646313] [0.81660723 0.03243492 0.41353687] [0.81660723 0.46756508 0.91353687] [0.18339277 0.96756508 0.58646313] [0.40107483 0.07205758 0.89810904] [0.59892517 0.57205758 0.60189096] [0.59892517 0.92794242 0.10189096] [0.40107483 0.42794242 0.39810904] [0.43027943 0.16312007 0.04631867] [0.56972057 0.66312007 0.45368133] [0.56972057 0.83687993 0.95368133] [0.43027943 0.33687993 0.54631867] [0.47787733 0.147641 0.95601817] [0.52212267 0.647641 0.54398183] [0.52212267 0.852359 0.04398183] [0.47787733 0.352359 0.45601817] [0.08653514 0.40558467 0.70160223] [0.91346486 0.90558467 0.79839777] [0.91346486 0.59441533 0.29839777] [0.08653514 0.09441533 0.20160223] [0.29906765 0.42925178 0.14543136] [0.70093235 0.92925178 0.35456864] [0.70093235 0.57074822 0.85456864] [0.29906765 0.07074822 0.64543136] [0.74686839 0.23470829 0.7944074 ] [0.25313161 0.73470829 0.7055926 ] [0.25313161 0.76529171 0.2055926 ] [0.74686839 0.26529171 0.2944074 ] [0.77551335 0.34531745 0.98146244] [0.22448665 0.84531745 0.51853756] [0.22448665 0.65468255 0.01853756] [0.77551335 0.15468255 0.48146244]] cellpar = Cell([[3.5469164360924332, -1.4233761660941813e-17, -0.3720266072391747], [-9.712798439424135e-18, 10.534515713611285, -1.7944356111294174e-17], [0.031220524841540927, -1.4828627561262565e-17, 11.012013393458776]]) forces = [[-5.79249525e-03 -3.90843832e-03 1.26919929e-03] [ 5.79249525e-03 -3.90843832e-03 -1.26919929e-03] [ 5.79249525e-03 3.90843832e-03 -1.26919929e-03] [-5.79249525e-03 3.90843832e-03 1.26919929e-03] [ 5.04703722e-03 -1.16790661e-03 -2.22595786e-02] [-5.04703722e-03 -1.16790661e-03 2.22595786e-02] [-5.04703722e-03 1.16790661e-03 2.22595786e-02] [ 5.04703722e-03 1.16790661e-03 -2.22595786e-02] [ 4.58696873e-05 5.78290811e-05 3.97346450e-05] [-4.58696873e-05 5.78290811e-05 -3.97346450e-05] [-4.58696873e-05 -5.78290811e-05 -3.97346450e-05] [ 4.58696873e-05 -5.78290811e-05 3.97346450e-05] [-2.99404377e-05 -6.96305412e-04 -3.31788146e-04] [ 2.99404377e-05 -6.96305412e-04 3.31788146e-04] [ 2.99404377e-05 6.96305412e-04 3.31788146e-04] [-2.99404377e-05 6.96305412e-04 -3.31788146e-04] [-2.47681707e-03 -5.83727922e-04 -3.91437774e-03] [ 2.47681707e-03 -5.83727922e-04 3.91437774e-03] [ 2.47681707e-03 5.83727922e-04 3.91437774e-03] [-2.47681707e-03 5.83727922e-04 -3.91437774e-03] [-4.86630757e-04 3.25642057e-04 -1.64955931e-04] [ 4.86630757e-04 3.25642057e-04 1.64955931e-04] [ 4.86630757e-04 -3.25642057e-04 1.64955931e-04] [-4.86630757e-04 -3.25642057e-04 -1.64955931e-04] [ 1.38936767e-05 5.83729674e-04 6.28155757e-05] [-1.38936767e-05 5.83729674e-04 -6.28155757e-05] [-1.38936767e-05 -5.83729674e-04 -6.28155757e-05] [ 1.38936767e-05 -5.83729674e-04 6.28155757e-05] [ 7.38890224e-05 -1.18963667e-04 3.35292421e-05] [-7.38890224e-05 -1.18963667e-04 -3.35292421e-05] [-7.38890224e-05 1.18963667e-04 -3.35292421e-05] [ 7.38890224e-05 1.18963667e-04 3.35292421e-05] [ 3.66993735e-03 3.89813270e-03 -5.84846460e-03] [-3.66993735e-03 3.89813270e-03 5.84846460e-03] [-3.66993735e-03 -3.89813270e-03 5.84846460e-03] [ 3.66993735e-03 -3.89813270e-03 -5.84846460e-03] [-6.02698765e-02 1.98807794e-02 -4.07796076e-03] [ 6.02698765e-02 1.98807794e-02 4.07796076e-03] [ 6.02698765e-02 -1.98807794e-02 4.07796076e-03] [-6.02698765e-02 -1.98807794e-02 -4.07796076e-03] [ 5.06886298e-04 -1.02199028e-03 1.70924881e-03] [-5.06886298e-04 -1.02199028e-03 -1.70924881e-03] [-5.06886298e-04 1.02199028e-03 -1.70924881e-03] [ 5.06886298e-04 1.02199028e-03 1.70924881e-03] [ 5.74219044e-02 -1.72081988e-02 3.33893334e-02] [-5.74219044e-02 -1.72081988e-02 -3.33893334e-02] [-5.74219044e-02 1.72081988e-02 -3.33893334e-02] [ 5.74219044e-02 1.72081988e-02 3.33893334e-02] [ 1.89970680e-03 -2.31894551e-03 8.27926105e-04] [-1.89970680e-03 -2.31894551e-03 -8.27926105e-04] [-1.89970680e-03 2.31894551e-03 -8.27926105e-04] [ 1.89970680e-03 2.31894551e-03 8.27926105e-04]] stress = [-8.97339642e-04 -2.25864952e-04 5.44094232e-04 5.93884792e-20 -5.75011163e-04 -6.38707369e-20] energy per atom = -4.471429033956955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0