element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C2D2_mP52_14_3e_6e_2e_2e 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: ['9.1063', '0.77995454', '0.871232', '91.0453', '0.6014843', '0.59810063', '0.68614', '0.74888572', '0.44426051', '0.90916069', '0.89992585', '0.16467324', '0.85314459', '0.8244259', '0.62515415', '0.70932889', '0.67572767', '0.16472496', '0.84123971', '0.60909115', '0.6914612', '0.57527886', '0.89375197', '0.013349463', '0.82021503', '0.65089809', '0.45784432', '0.9867528', '0.84553289', '0.49360228', '0.98084159', '0.73195603', '0.5631165', '0.76058704', '0.76812306', '0.24563114', '0.8690476', '0.48074867', '0.53473651', '0.73298127', '0.020961582', '0.24615494', '0.87263892'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.3985157 0.59810063 0.7123757 ] [0.25111428 0.44426051 0.34195359] [0.10007415 0.16467324 0.24692956] [0.1755741 0.62515415 0.46624521] [0.32427233 0.16472496 0.48303262] [0.39090885 0.6914612 0.81562999] [0.10624803 0.01334946 0.286033 ] [0.34910191 0.45784432 0.36234911] [0.15446711 0.49360228 0.17362552] [0.26804397 0.5631165 0.50745693] [0.23187694 0.24563114 0.36282934] [0.51925133 0.53473651 0.78627006] [0.97903842 0.24615494 0.1063995 ]] spacegroup = 14 cell = [[12.1862, 0, 0], [0, 7.1025, 0], [-5.2732909644031, 0, 5.9275625761981]] ========================================= Step Time Energy fmax BFGS: 0 01:16:51 -233.801932 14.948963 BFGS: 1 01:16:52 -234.786186 16.269265 BFGS: 2 01:16:53 -238.309294 7.876623 BFGS: 3 01:16:53 -240.332497 9.763742 BFGS: 4 01:16:54 -232.853147 30.230081 BFGS: 5 01:16:55 -240.364343 8.750344 BFGS: 6 01:16:56 -241.380928 4.171323 BFGS: 7 01:16:58 -242.013798 6.457055 BFGS: 8 01:17:00 -242.023311 11.667171 BFGS: 9 01:17:01 -242.747546 2.200161 BFGS: 10 01:17:03 -242.908972 2.714798 BFGS: 11 01:17:04 -243.085067 1.142007 BFGS: 12 01:17:05 -243.281877 2.030053 BFGS: 13 01:17:07 -243.380197 2.827463 BFGS: 14 01:17:08 -243.506926 0.960054 BFGS: 15 01:17:09 -243.546211 0.607548 BFGS: 16 01:17:11 -243.572089 0.357133 BFGS: 17 01:17:12 -243.590146 0.293850 BFGS: 18 01:17:14 -243.621483 0.385528 BFGS: 19 01:17:16 -243.648461 0.726492 BFGS: 20 01:17:17 -243.690143 0.428581 BFGS: 21 01:17:19 -243.717000 0.261143 BFGS: 22 01:17:21 -243.723626 0.279281 BFGS: 23 01:17:22 -243.731062 0.174149 BFGS: 24 01:17:24 -243.741101 0.172846 BFGS: 25 01:17:26 -243.752003 0.220809 BFGS: 26 01:17:27 -243.755849 0.263749 BFGS: 27 01:17:28 -243.760898 0.186341 BFGS: 28 01:17:30 -243.769084 0.213284 BFGS: 29 01:17:32 -243.774434 0.258872 BFGS: 30 01:17:35 -243.780193 0.216069 BFGS: 31 01:17:37 -243.786858 0.230053 BFGS: 32 01:17:40 -243.798264 0.283982 BFGS: 33 01:17:41 -243.813429 0.416486 BFGS: 34 01:17:42 -243.827811 0.561383 BFGS: 35 01:17:43 -243.844819 0.650563 BFGS: 36 01:17:45 -243.860116 0.688315 BFGS: 37 01:17:46 -243.875150 0.687233 BFGS: 38 01:17:47 -243.889566 0.656187 BFGS: 39 01:17:48 -243.905666 0.605960 BFGS: 40 01:17:49 -243.926076 0.876087 BFGS: 41 01:17:50 -243.935547 0.245026 BFGS: 42 01:17:51 -243.958313 0.242774 BFGS: 43 01:17:53 -243.968423 0.227671 BFGS: 44 01:17:55 -243.979182 0.456943 BFGS: 45 01:17:56 -243.990022 0.612991 BFGS: 46 01:17:58 -243.999065 0.573348 BFGS: 47 01:18:00 -244.010304 0.631485 BFGS: 48 01:18:02 -244.021167 0.619347 BFGS: 49 01:18:04 -244.031424 0.571556 BFGS: 50 01:18:08 -244.040647 0.504452 BFGS: 51 01:18:12 -244.053523 0.279108 BFGS: 52 01:18:15 -244.061974 0.231099 BFGS: 53 01:18:18 -244.070202 0.205664 BFGS: 54 01:18:20 -244.075033 0.148978 BFGS: 55 01:18:23 -244.081744 0.155473 BFGS: 56 01:18:26 -244.085796 0.214788 BFGS: 57 01:18:29 -244.089856 0.208035 BFGS: 58 01:18:32 -244.097769 0.238724 BFGS: 59 01:18:35 -244.102590 0.331715 BFGS: 60 01:18:37 -244.107549 0.341744 BFGS: 61 01:18:39 -244.113238 0.252691 BFGS: 62 01:18:41 -244.119169 0.146280 BFGS: 63 01:18:43 -244.122786 0.145928 BFGS: 64 01:18:44 -244.124554 0.253893 BFGS: 65 01:18:46 -244.126638 0.338597 BFGS: 66 01:18:47 -244.127895 0.330437 BFGS: 67 01:18:49 -244.132581 0.247245 BFGS: 68 01:18:51 -244.134771 0.237229 BFGS: 69 01:18:52 -244.135547 0.203332 BFGS: 70 01:18:53 -244.136324 0.144320 BFGS: 71 01:18:55 -244.139314 0.172720 BFGS: 72 01:18:56 -244.141473 0.288996 BFGS: 73 01:18:58 -244.143462 0.367078 BFGS: 74 01:18:59 -244.147148 0.298727 BFGS: 75 01:19:00 -244.149885 0.110784 BFGS: 76 01:19:02 -244.151617 0.068481 BFGS: 77 01:19:03 -244.153197 0.199918 BFGS: 78 01:19:05 -244.155106 0.284543 BFGS: 79 01:19:06 -244.157547 0.290003 BFGS: 80 01:19:07 -244.160136 0.186232 BFGS: 81 01:19:09 -244.160248 0.088471 BFGS: 82 01:19:10 -244.162026 0.131327 BFGS: 83 01:19:12 -244.164380 0.217425 BFGS: 84 01:19:13 -244.167515 0.242276 BFGS: 85 01:19:15 -244.173529 0.196031 BFGS: 86 01:19:16 -244.177722 0.159647 BFGS: 87 01:19:18 -244.181800 0.195428 BFGS: 88 01:19:19 -244.185526 0.175754 BFGS: 89 01:19:21 -244.188526 0.100667 BFGS: 90 01:19:23 -244.190682 0.084992 BFGS: 91 01:19:25 -244.195168 0.107716 BFGS: 92 01:19:28 -244.197470 0.172699 BFGS: 93 01:19:30 -244.199869 0.195282 BFGS: 94 01:19:32 -244.201901 0.144683 BFGS: 95 01:19:34 -244.203688 0.072861 BFGS: 96 01:19:38 -244.205080 0.060152 BFGS: 97 01:19:39 -244.206522 0.137708 BFGS: 98 01:19:42 -244.208401 0.181111 BFGS: 99 01:19:47 -244.210804 0.174146 BFGS: 100 01:19:51 -244.213345 0.114043 BFGS: 101 01:19:56 -244.215600 0.070650 BFGS: 102 01:20:02 -244.217697 0.122310 BFGS: 103 01:20:06 -244.220205 0.210613 BFGS: 104 01:20:10 -244.225198 0.265375 BFGS: 105 01:20:12 -244.228384 0.269651 BFGS: 106 01:20:14 -244.231458 0.236320 BFGS: 107 01:20:17 -244.234361 0.182120 BFGS: 108 01:20:21 -244.238813 0.127891 BFGS: 109 01:20:24 -244.241589 0.153869 BFGS: 110 01:20:28 -244.242748 0.143756 BFGS: 111 01:20:33 -244.244506 0.246030 BFGS: 112 01:20:34 -244.248517 0.293641 BFGS: 113 01:20:36 -244.249258 0.217304 BFGS: 114 01:20:40 -244.253002 0.131399 BFGS: 115 01:20:43 -244.252314 0.075959 BFGS: 116 01:20:47 -244.256589 0.163866 BFGS: 117 01:20:50 -244.257457 0.100581 BFGS: 118 01:20:53 -244.255141 0.060089 BFGS: 119 01:20:55 -244.255939 0.071343 BFGS: 120 01:20:58 -244.260796 0.162574 BFGS: 121 01:21:03 -244.263505 0.162998 BFGS: 122 01:21:06 -244.262912 0.053844 BFGS: 123 01:21:10 -244.266160 0.068220 BFGS: 124 01:21:13 -244.264317 0.139958 BFGS: 125 01:21:15 -244.264999 0.136429 BFGS: 126 01:21:17 -244.267520 0.085948 BFGS: 127 01:21:19 -244.267882 0.045775 BFGS: 128 01:21:20 -244.268613 0.055374 BFGS: 129 01:21:22 -244.267692 0.054567 BFGS: 130 01:21:24 -244.266407 0.101984 BFGS: 131 01:21:25 -244.267001 0.110720 BFGS: 132 01:21:28 -244.267405 0.173027 BFGS: 133 01:21:30 -244.270917 0.154576 BFGS: 134 01:21:33 -244.268167 0.066360 BFGS: 135 01:21:37 -244.269166 0.054279 BFGS: 136 01:21:41 -244.271723 0.100036 BFGS: 137 01:21:46 -244.270972 0.036634 BFGS: 138 01:21:51 -244.271411 0.035442 BFGS: 139 01:21:54 -244.273950 0.080807 BFGS: 140 01:21:55 -244.275104 0.073998 BFGS: 141 01:21:59 -244.282204 0.059001 BFGS: 142 01:22:03 -244.281960 0.071796 BFGS: 143 01:22:05 -244.283361 0.073339 BFGS: 144 01:22:09 -244.285642 0.075799 BFGS: 145 01:22:13 -244.288583 0.085258 BFGS: 146 01:22:16 -244.291027 0.107703 BFGS: 147 01:22:19 -244.293348 0.126349 BFGS: 148 01:22:21 -244.295681 0.139497 BFGS: 149 01:22:24 -244.297703 0.145731 BFGS: 150 01:22:28 -244.299639 0.143367 BFGS: 151 01:22:32 -244.303142 0.134259 BFGS: 152 01:22:33 -244.303813 0.131753 BFGS: 153 01:22:34 -244.305230 0.082320 BFGS: 154 01:22:36 -244.304546 0.055773 BFGS: 155 01:22:37 -244.307450 0.075411 BFGS: 156 01:22:38 -244.308284 0.194789 BFGS: 157 01:22:39 -244.309624 0.062153 BFGS: 158 01:22:40 -244.311172 0.078701 BFGS: 159 01:22:41 -244.313632 0.079431 BFGS: 160 01:22:42 -244.315111 0.081040 BFGS: 161 01:22:44 -244.307938 0.312585 BFGS: 162 01:22:45 -244.316294 0.074910 BFGS: 163 01:22:46 -244.316690 0.092015 BFGS: 164 01:22:47 -244.311337 0.203395 BFGS: 165 01:22:48 -244.319345 0.125859 BFGS: 166 01:22:50 -244.319538 0.125623 BFGS: 167 01:22:51 -244.318141 0.093961 BFGS: 168 01:22:52 -244.310852 0.292136 BFGS: 169 01:22:53 -244.317279 0.057942 BFGS: 170 01:22:54 -244.319811 0.036910 BFGS: 171 01:22:55 -244.309093 0.278192 BFGS: 172 01:22:56 -244.320110 0.051357 BFGS: 173 01:23:01 -244.320201 0.054251 BFGS: 174 01:23:03 -244.309127 0.286081 BFGS: 175 01:23:04 -244.320315 0.054057 BFGS: 176 01:23:06 -244.318516 0.052638 BFGS: 177 01:23:09 -244.310675 0.292071 BFGS: 178 01:23:14 -244.319216 0.079265 BFGS: 179 01:23:17 -244.308092 0.286072 BFGS: 180 01:23:19 -244.311905 0.264769 BFGS: 181 01:23:21 -244.316515 0.079186 BFGS: 182 01:23:23 -244.318405 0.057619 BFGS: 183 01:23:24 -244.318542 0.058387 BFGS: 184 01:23:25 -244.317871 0.081216 BFGS: 185 01:23:26 -244.319246 0.078958 BFGS: 186 01:23:27 -244.316710 0.047577 BFGS: 187 01:23:28 -244.317869 0.054837 BFGS: 188 01:23:30 -244.317862 0.080659 BFGS: 189 01:23:31 -244.320270 0.055981 BFGS: 190 01:23:32 -244.320478 0.053959 BFGS: 191 01:23:33 -244.307096 0.305790 BFGS: 192 01:23:34 -244.317169 0.077475 BFGS: 193 01:23:35 -244.311155 0.259232 BFGS: 194 01:23:36 -244.319876 0.058390 BFGS: 195 01:23:38 -244.315549 0.078088 BFGS: 196 01:23:39 -244.318544 0.052501 BFGS: 197 01:23:41 -244.317507 0.077031 BFGS: 198 01:23:42 -244.312595 0.259496 BFGS: 199 01:23:44 -244.318648 0.050812 BFGS: 200 01:23:47 -244.319388 0.076124 BFGS: 201 01:23:52 -244.318694 0.050049 BFGS: 202 01:23:55 -244.320574 0.049292 BFGS: 203 01:23:58 -244.317534 0.082062 BFGS: 204 01:24:02 -244.318997 0.075776 BFGS: 205 01:24:05 -244.309054 0.235846 BFGS: 206 01:24:06 -244.318118 0.062965 BFGS: 207 01:24:07 -244.317377 0.083118 BFGS: 208 01:24:08 -244.318769 0.047776 BFGS: 209 01:24:09 -244.318973 0.075333 BFGS: 210 01:24:10 -244.319388 0.075593 BFGS: 211 01:24:11 -244.308876 0.238247 BFGS: 212 01:24:12 -244.310079 0.249081 BFGS: 213 01:24:12 -244.317840 0.079735 BFGS: 214 01:24:13 -244.320517 0.051763 BFGS: 215 01:24:14 -244.319275 0.075212 BFGS: 216 01:24:16 -244.320621 0.047722 BFGS: 217 01:24:17 -244.319561 0.075293 BFGS: 218 01:24:19 -244.318801 0.046027 BFGS: 219 01:24:19 -244.320670 0.045336 BFGS: 220 01:24:22 -244.310247 0.351973 BFGS: 221 01:24:23 -244.311186 0.321155 BFGS: 222 01:24:24 -244.317701 0.081623 BFGS: 223 01:24:25 -244.318712 0.053783 BFGS: 224 01:24:26 -244.310278 0.343273 BFGS: 225 01:24:27 -244.319173 0.075976 BFGS: 226 01:24:28 -244.317715 0.079204 BFGS: 227 01:24:30 -244.320648 0.052750 BFGS: 228 01:24:30 -244.310315 0.339467 BFGS: 229 01:24:34 -244.319194 0.075958 BFGS: 230 01:24:37 -244.317832 0.075966 BFGS: 231 01:24:42 -244.320720 0.052026 BFGS: 232 01:24:47 -244.310368 0.336338 BFGS: 233 01:24:50 -244.311335 0.314826 BFGS: 234 01:24:53 -244.317940 0.071916 BFGS: 235 01:24:54 -244.320733 0.053339 BFGS: 236 01:24:56 -244.310509 0.332375 BFGS: 237 01:24:57 -244.319298 0.075137 BFGS: 238 01:24:58 -244.317963 0.073990 BFGS: 239 01:25:00 -244.320809 0.053733 BFGS: 240 01:25:01 -244.310547 0.330271 BFGS: 241 01:25:02 -244.319327 0.075018 BFGS: 242 01:25:05 -244.318065 0.073180 BFGS: 243 01:25:08 -244.320881 0.053601 BFGS: 244 01:25:11 -244.310597 0.328250 BFGS: 245 01:25:13 -244.319364 0.074898 BFGS: 246 01:25:18 -244.318158 0.072492 BFGS: 247 01:25:22 -244.320950 0.053563 BFGS: 248 01:25:24 -244.310652 0.326319 BFGS: 249 01:25:26 -244.319406 0.074776 BFGS: 250 01:25:27 -244.318245 0.071920 BFGS: 251 01:25:29 -244.321018 0.053678 BFGS: 252 01:25:32 -244.310713 0.324536 BFGS: 253 01:25:33 -244.319453 0.074657 BFGS: 254 01:25:36 -244.318328 0.071449 BFGS: 255 01:25:41 -244.321084 0.053951 BFGS: 256 01:25:42 -244.310778 0.322896 BFGS: 257 01:25:43 -244.319505 0.074549 BFGS: 258 01:25:45 -244.318407 0.071103 BFGS: 259 01:25:47 -244.321150 0.054378 BFGS: 260 01:25:51 -244.310848 0.321349 BFGS: 261 01:25:57 -244.319562 0.074460 BFGS: 262 01:26:02 -244.318485 0.070922 BFGS: 263 01:26:05 -244.321216 0.054946 BFGS: 264 01:26:09 -244.310923 0.319831 BFGS: 265 01:26:13 -244.319623 0.074393 BFGS: 266 01:26:17 -244.318562 0.070938 BFGS: 267 01:26:22 -244.321283 0.055640 BFGS: 268 01:26:23 -244.311001 0.318293 BFGS: 269 01:26:24 -244.319688 0.074353 BFGS: 270 01:26:26 -244.318638 0.071158 BFGS: 271 01:26:27 -244.321351 0.056449 BFGS: 272 01:26:29 -244.311084 0.316708 BFGS: 273 01:26:30 -244.319759 0.074342 BFGS: 274 01:26:31 -244.320567 0.071569 BFGS: 275 01:26:33 -244.321420 0.057422 BFGS: 276 01:26:35 -244.311176 0.315200 BFGS: 277 01:26:36 -244.319836 0.074361 BFGS: 278 01:26:38 -244.320643 0.072096 BFGS: 279 01:26:40 -244.321491 0.058475 BFGS: 280 01:26:42 -244.319156 0.076512 BFGS: 281 01:26:43 -244.319909 0.074489 BFGS: 282 01:26:47 -244.320734 0.069439 BFGS: 283 01:26:51 -244.321574 0.059399 BFGS: 284 01:26:53 -244.319244 0.076017 BFGS: 285 01:26:58 -244.319991 0.074555 BFGS: 286 01:26:59 -244.318974 0.069804 BFGS: 287 01:27:02 -244.321658 0.060582 BFGS: 288 01:27:03 -244.319333 0.075691 BFGS: 289 01:27:05 -244.320078 0.074648 BFGS: 290 01:27:06 -244.320917 0.070827 BFGS: 291 01:27:07 -244.321745 0.062046 BFGS: 292 01:27:07 -244.319436 0.075339 BFGS: 293 01:27:07 -244.320177 0.074784 BFGS: 294 01:27:07 -244.321008 0.072042 BFGS: 295 01:27:08 -244.321832 0.063666 BFGS: 296 01:27:08 -244.319549 0.075048 BFGS: 297 01:27:08 -244.320285 0.074979 BFGS: 298 01:27:10 -244.321099 0.073520 BFGS: 299 01:27:13 -244.321921 0.065467 BFGS: 300 01:27:14 -244.319671 0.074798 BFGS: 301 01:27:16 -244.320405 0.075244 BFGS: 302 01:27:17 -244.321193 0.075240 BFGS: 303 01:27:19 -244.322015 0.067460 BFGS: 304 01:27:20 -244.319805 0.074598 BFGS: 305 01:27:21 -244.320537 0.075594 BFGS: 306 01:27:22 -244.321290 0.077206 BFGS: 307 01:27:24 -244.322112 0.069669 BFGS: 308 01:27:29 -244.319953 0.074475 BFGS: 309 01:27:32 -244.320683 0.076052 BFGS: 310 01:27:36 -244.321391 0.079442 BFGS: 311 01:27:41 -244.322215 0.072126 BFGS: 312 01:27:45 -244.320116 0.074483 BFGS: 313 01:27:46 -244.320845 0.076644 BFGS: 314 01:27:47 -244.319644 0.081989 BFGS: 315 01:27:49 -244.322325 0.074750 BFGS: 316 01:27:50 -244.320290 0.074773 BFGS: 317 01:27:52 -244.321023 0.077380 BFGS: 318 01:27:54 -244.321611 0.085020 BFGS: 319 01:27:56 -244.322444 0.077869 BFGS: 320 01:27:59 -244.320498 0.075154 BFGS: 321 01:28:00 -244.321229 0.078336 BFGS: 322 01:28:01 -244.319877 0.088303 BFGS: 323 01:28:02 -244.322570 0.081236 BFGS: 324 01:28:03 -244.320723 0.076111 BFGS: 325 01:28:04 -244.321460 0.079563 BFGS: 326 01:28:09 -244.321856 0.092306 BFGS: 327 01:28:13 -244.322708 0.085326 BFGS: 328 01:28:16 -244.320996 0.077182 BFGS: 329 01:28:20 -244.321732 0.081180 BFGS: 330 01:28:22 -244.320134 0.096814 BFGS: 331 01:28:25 -244.322855 0.089914 BFGS: 332 01:28:26 -244.321301 0.079195 BFGS: 333 01:28:26 -244.322048 0.083319 BFGS: 334 01:28:27 -244.322124 0.102483 BFGS: 335 01:28:27 -244.323015 0.095663 BFGS: 336 01:28:30 -244.321680 0.081421 BFGS: 337 01:28:36 -244.322432 0.086223 BFGS: 338 01:28:41 -244.320404 0.109254 BFGS: 339 01:28:43 -244.323184 0.102478 BFGS: 340 01:28:45 -244.322121 0.085292 BFGS: 341 01:28:48 -244.322895 0.090229 BFGS: 342 01:28:53 -244.320527 0.118203 BFGS: 343 01:28:56 -244.323365 0.111131 BFGS: 344 01:28:59 -244.322665 0.090305 BFGS: 345 01:29:00 -244.324235 0.106642 BFGS: 346 01:29:03 -244.323300 0.094891 BFGS: 347 01:29:07 -244.324706 0.109541 BFGS: 348 01:29:12 -244.325256 0.122138 BFGS: 349 01:29:15 -244.325734 0.135804 BFGS: 350 01:29:19 -244.324281 0.149906 BFGS: 351 01:29:20 -244.323460 0.138601 BFGS: 352 01:29:22 -244.323695 0.151057 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BFGS: 703 01:40:23 -244.334366 0.208389 BFGS: 704 01:40:25 -244.333290 0.159280 BFGS: 705 01:40:27 -244.328473 0.158927 BFGS: 706 01:40:29 -244.325433 0.157489 BFGS: 707 01:40:33 -244.334345 0.209416 BFGS: 708 01:40:37 -244.334487 0.202563 BFGS: 709 01:40:39 -244.327693 0.173389 BFGS: 710 01:40:41 -244.328157 0.164934 BFGS: 711 01:40:41 -244.333942 0.221385 BFGS: 712 01:40:43 -244.325436 0.157441 BFGS: 713 01:40:44 -244.334353 0.209143 BFGS: 714 01:40:45 -244.334488 0.202574 BFGS: 715 01:40:46 -244.327699 0.173089 BFGS: 716 01:40:47 -244.328162 0.165030 BFGS: 717 01:40:48 -244.333946 0.221466 BFGS: 718 01:40:50 -244.325437 0.157492 BFGS: 719 01:40:50 -244.334355 0.209081 BFGS: 720 01:40:52 -244.334489 0.202610 BFGS: 721 01:40:53 -244.327706 0.173152 BFGS: 722 01:40:55 -244.328167 0.165037 BFGS: 723 01:40:56 -244.333950 0.221384 BFGS: 724 01:40:57 -244.325439 0.157493 BFGS: 725 01:40:58 -244.334357 0.209062 BFGS: 726 01:41:01 -244.334489 0.202673 BFGS: 727 01:41:03 -244.327713 0.173125 BFGS: 728 01:41:05 -244.328172 0.165022 BFGS: 729 01:41:06 -244.333954 0.221346 BFGS: 730 01:41:08 -244.325440 0.157481 BFGS: 731 01:41:12 -244.334359 0.209053 BFGS: 732 01:41:14 -244.334490 0.202757 BFGS: 733 01:41:15 -244.327720 0.173080 BFGS: 734 01:41:18 -244.328177 0.164987 BFGS: 735 01:41:22 -244.333958 0.221303 BFGS: 736 01:41:25 -244.325441 0.157460 BFGS: 737 01:41:27 -244.334360 0.209051 BFGS: 738 01:41:29 -244.334490 0.202850 BFGS: 739 01:41:32 -244.327727 0.173014 BFGS: 740 01:41:32 -244.328182 0.164941 BFGS: 741 01:41:34 -244.333962 0.221258 BFGS: 742 01:41:36 -244.325443 0.157436 BFGS: 743 01:41:38 -244.334362 0.209052 BFGS: 744 01:41:40 -244.334490 0.202949 BFGS: 745 01:41:41 -244.327735 0.172931 BFGS: 746 01:41:42 -244.328188 0.164885 BFGS: 747 01:41:43 -244.333965 0.221209 BFGS: 748 01:41:44 -244.325445 0.157410 BFGS: 749 01:41:45 -244.334363 0.209054 BFGS: 750 01:41:47 -244.334490 0.203050 BFGS: 751 01:41:48 -244.327742 0.172835 BFGS: 752 01:41:49 -244.328193 0.164823 BFGS: 753 01:41:50 -244.333969 0.221156 BFGS: 754 01:41:51 -244.325446 0.157383 BFGS: 755 01:41:52 -244.334364 0.209056 BFGS: 756 01:41:53 -244.334490 0.203152 BFGS: 757 01:41:54 -244.327750 0.172727 BFGS: 758 01:41:55 -244.328199 0.164755 BFGS: 759 01:41:56 -244.333972 0.221098 BFGS: 760 01:41:57 -244.325448 0.157355 BFGS: 761 01:41:58 -244.334366 0.209058 BFGS: 762 01:41:59 -244.334490 0.203255 BFGS: 763 01:42:00 -244.327757 0.172608 BFGS: 764 01:42:01 -244.328205 0.164682 BFGS: 765 01:42:03 -244.333975 0.221037 BFGS: 766 01:42:03 -244.325450 0.157326 BFGS: 767 01:42:05 -244.334367 0.209061 BFGS: 768 01:42:07 -244.334490 0.203357 BFGS: 769 01:42:08 -244.327765 0.172479 BFGS: 770 01:42:09 -244.328211 0.164604 BFGS: 771 01:42:12 -244.333978 0.220973 BFGS: 772 01:42:15 -244.333316 0.152610 BFGS: 773 01:42:16 -244.328103 0.166776 BFGS: 774 01:42:17 -244.328416 0.160946 BFGS: 775 01:42:18 -244.333723 0.228114 BFGS: 776 01:42:19 -244.334323 0.210535 BFGS: 777 01:42:20 -244.327923 0.170482 BFGS: 778 01:42:21 -244.328347 0.162485 BFGS: 779 01:42:22 -244.333813 0.225787 BFGS: 780 01:42:23 -244.334403 0.207426 BFGS: 781 01:42:23 -244.327851 0.172053 BFGS: 782 01:42:24 -244.328287 0.163846 BFGS: 783 01:42:25 -244.333891 0.223702 BFGS: 784 01:42:26 -244.334473 0.204049 BFGS: 785 01:42:28 -244.327788 0.173441 BFGS: 786 01:42:32 -244.328234 0.165058 BFGS: 787 01:42:33 -244.333958 0.221819 BFGS: 788 01:42:34 -244.333303 0.156887 BFGS: 789 01:42:36 -244.328054 0.168677 BFGS: 790 01:42:37 -244.328408 0.161804 BFGS: 791 01:42:39 -244.333745 0.228003 BFGS: 792 01:42:40 -244.334342 0.209750 BFGS: 793 01:42:41 -244.327912 0.171792 BFGS: 794 01:42:43 -244.328342 0.163331 BFGS: 795 01:42:44 -244.333830 0.225695 BFGS: 796 01:42:45 -244.334418 0.206618 BFGS: 797 01:42:47 -244.327844 0.173287 BFGS: 798 01:42:49 -244.328285 0.164634 BFGS: 799 01:42:50 -244.333904 0.223635 BFGS: 800 01:42:53 -244.334483 0.203159 BFGS: 801 01:42:55 -244.327785 0.174598 BFGS: 802 01:42:57 -244.328236 0.165778 BFGS: 803 01:42:58 -244.333967 0.221832 BFGS: 804 01:43:00 -244.333304 0.155570 BFGS: 805 01:43:01 -244.328026 0.170078 BFGS: 806 01:43:03 -244.328400 0.162592 BFGS: 807 01:43:04 -244.333770 0.227704 BFGS: 808 01:43:06 -244.334363 0.208844 BFGS: 809 01:43:07 -244.327902 0.172895 BFGS: 810 01:43:08 -244.328338 0.164073 BFGS: 811 01:43:10 -244.333850 0.225457 BFGS: 812 01:43:13 -244.334434 0.205748 BFGS: 813 01:43:15 -244.327838 0.174324 BFGS: 814 01:43:18 -244.328284 0.165317 BFGS: 815 01:43:20 -244.333920 0.223474 BFGS: 816 01:43:24 -244.333278 0.159842 BFGS: 817 01:43:27 -244.327990 0.171439 BFGS: 818 01:43:28 -244.328407 0.162886 BFGS: 819 01:43:30 -244.333775 0.227877 BFGS: 820 01:43:30 -244.334363 0.208718 BFGS: 821 01:43:31 -244.327910 0.173386 BFGS: 822 01:43:32 -244.328347 0.164347 BFGS: 823 01:43:33 -244.333852 0.225641 BFGS: 824 01:43:34 -244.334432 0.205686 BFGS: 825 01:43:36 -244.327849 0.174782 BFGS: 826 01:43:38 -244.328296 0.165563 BFGS: 827 01:43:40 -244.333919 0.223686 BFGS: 828 01:43:42 -244.333277 0.159896 BFGS: 829 01:43:44 -244.327952 0.172797 BFGS: 830 01:43:46 -244.328397 0.163530 BFGS: 831 01:43:47 -244.333802 0.227316 BFGS: 832 01:43:48 -244.334383 0.207764 BFGS: 833 01:43:50 -244.327902 0.174179 BFGS: 834 01:43:51 -244.328341 0.164923 BFGS: 835 01:43:53 -244.333873 0.225203 BFGS: 836 01:43:54 -244.334446 0.204776 BFGS: 837 01:43:56 -244.327845 0.175490 BFGS: 838 01:43:57 -244.328294 0.166062 BFGS: 839 01:43:58 -244.333935 0.223366 BFGS: 840 01:43:59 -244.333285 0.158933 BFGS: 841 01:44:00 -244.327910 0.174227 BFGS: 842 01:44:01 -244.328380 0.164334 BFGS: 843 01:44:02 -244.333839 0.226417 BFGS: 844 01:44:04 -244.334411 0.206377 BFGS: 845 01:44:05 -244.327886 0.175096 BFGS: 846 01:44:06 -244.328330 0.165628 BFGS: 847 01:44:08 -244.333902 0.224481 BFGS: 848 01:44:09 -244.334467 0.203386 BFGS: 849 01:44:11 -244.327835 0.176293 BFGS: 850 01:44:12 -244.328288 0.166662 BFGS: 851 01:44:13 -244.333957 0.222811 BFGS: 852 01:44:15 -244.333296 0.157229 BFGS: 853 01:44:16 -244.327872 0.175584 BFGS: 854 01:44:17 -244.328363 0.165155 BFGS: 855 01:44:18 -244.333876 0.225440 BFGS: 856 01:44:19 -244.334439 0.204809 BFGS: 857 01:44:21 -244.327870 0.176009 BFGS: 858 01:44:22 -244.328318 0.166339 BFGS: 859 01:44:23 -244.333932 0.223700 BFGS: 860 01:44:25 -244.334488 0.201703 BFGS: 861 01:44:26 -244.327825 0.177080 BFGS: 862 01:44:27 -244.328281 0.167256 BFGS: 863 01:44:28 -244.333979 0.222216 BFGS: 864 01:44:29 -244.333308 0.154301 BFGS: 865 01:44:30 -244.327851 0.176561 BFGS: 866 01:44:32 -244.328352 0.165802 BFGS: 867 01:44:33 -244.333904 0.224719 BFGS: 868 01:44:34 -244.334459 0.203508 BFGS: 869 01:44:35 -244.327861 0.176740 BFGS: 870 01:44:36 -244.328312 0.166894 BFGS: 871 01:44:37 -244.333953 0.223141 BFGS: 872 01:44:38 -244.334503 0.200157 BFGS: 873 01:44:39 -244.329719 0.177703 BFGS: 874 01:44:40 -244.328294 0.168625 BFGS: 875 01:44:41 -244.333936 0.225563 BFGS: 876 01:44:41 -244.333294 0.157311 BFGS: 877 01:44:42 -244.327826 0.178718 BFGS: 878 01:44:43 -244.328354 0.166357 BFGS: 879 01:44:44 -244.333915 0.225034 BFGS: 880 01:44:46 -244.334465 0.203032 BFGS: 881 01:44:47 -244.327872 0.177076 BFGS: 882 01:44:48 -244.328320 0.167009 BFGS: 883 01:44:49 -244.333964 0.223003 BFGS: 884 01:44:51 -244.334505 0.199713 BFGS: 885 01:44:52 -244.329737 0.177622 BFGS: 886 01:44:54 -244.328307 0.168192 BFGS: 887 01:44:56 -244.333957 0.224424 BFGS: 888 01:44:58 -244.333297 0.156662 BFGS: 889 01:44:59 -244.327838 0.178811 BFGS: 890 01:45:01 -244.328360 0.166527 BFGS: 891 01:45:02 -244.333928 0.224440 BFGS: 892 01:45:05 -244.334470 0.202519 BFGS: 893 01:45:06 -244.327883 0.177187 BFGS: 894 01:45:08 -244.328329 0.167104 BFGS: 895 01:45:10 -244.333973 0.222653 BFGS: 896 01:45:12 -244.334506 0.199320 BFGS: 897 01:45:13 -244.329750 0.177598 BFGS: 898 01:45:14 -244.328318 0.167997 BFGS: 899 01:45:15 -244.333970 0.223629 BFGS: 900 01:45:16 -244.333299 0.156191 BFGS: 901 01:45:17 -244.327850 0.178788 BFGS: 902 01:45:19 -244.328366 0.166667 BFGS: 903 01:45:20 -244.333938 0.223965 BFGS: 904 01:45:21 -244.334473 0.202110 BFGS: 905 01:45:23 -244.327894 0.177253 BFGS: 906 01:45:25 -244.328338 0.167195 BFGS: 907 01:45:26 -244.333979 0.222386 BFGS: 908 01:45:28 -244.334506 0.199057 BFGS: 909 01:45:30 -244.329762 0.177600 BFGS: 910 01:45:31 -244.328329 0.167899 BFGS: 911 01:45:32 -244.333978 0.223098 BFGS: 912 01:45:33 -244.333300 0.155905 BFGS: 913 01:45:34 -244.327863 0.178753 BFGS: 914 01:45:35 -244.328374 0.166787 BFGS: 915 01:45:37 -244.333945 0.223622 BFGS: 916 01:45:39 -244.334475 0.201782 BFGS: 917 01:45:40 -244.329805 0.177315 BFGS: 918 01:45:42 -244.328361 0.167381 BFGS: 919 01:45:43 -244.333954 0.223838 BFGS: 920 01:45:43 -244.334488 0.200855 BFGS: 921 01:45:44 -244.327893 0.177855 BFGS: 922 01:45:45 -244.328340 0.167574 BFGS: 923 01:45:46 -244.333993 0.222115 BFGS: 924 01:45:47 -244.333302 0.155150 BFGS: 925 01:45:48 -244.329776 0.178380 BFGS: 926 01:45:49 -244.325277 0.166793 BFGS: 927 01:45:50 -244.334361 0.208324 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BFGS: 978 01:46:44 -244.329560 0.137106 BFGS: 979 01:46:45 -244.332633 0.191711 BFGS: 980 01:46:46 -244.333242 0.162161 BFGS: 981 01:46:47 -244.329003 0.152107 BFGS: 982 01:46:49 -244.328340 0.169549 BFGS: 983 01:46:50 -244.332669 0.189274 BFGS: 984 01:46:51 -244.333297 0.155312 BFGS: 985 01:46:53 -244.330869 0.152838 BFGS: 986 01:46:54 -244.329531 0.138046 BFGS: 987 01:46:55 -244.332705 0.188013 BFGS: 988 01:46:56 -244.333285 0.157547 BFGS: 989 01:46:58 -244.328991 0.152068 BFGS: 990 01:46:59 -244.329536 0.137803 BFGS: 991 01:47:00 -244.332690 0.188532 BFGS: 992 01:47:02 -244.333278 0.158293 BFGS: 993 01:47:03 -244.330900 0.151737 BFGS: 994 01:47:04 -244.326437 0.137424 BFGS: 995 01:47:05 -244.332941 0.178506 BFGS: 996 01:47:06 -244.325366 0.161120 BFGS: 997 01:47:07 -244.333296 0.154878 BFGS: 998 01:47:08 -244.325395 0.159853 BFGS: 999 01:47:09 -244.325412 0.159107 BFGS: 1000 01:47:11 -244.332332 0.203499 BFGS: 1001 01:47:13 -244.333046 0.174415 BFGS: 1002 01:47:14 -244.328052 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9860 04:59:48 -244.335179 0.163852 BFGS: 9861 04:59:49 -244.328941 0.141556 BFGS: 9862 04:59:51 -244.326385 0.131833 BFGS: 9863 04:59:52 -244.334605 0.185102 BFGS: 9864 04:59:52 -244.325452 0.156862 BFGS: 9865 04:59:53 -244.335070 0.168886 BFGS: 9866 04:59:54 -244.335217 0.160235 BFGS: 9867 04:59:54 -244.328922 0.141690 BFGS: 9868 04:59:55 -244.329475 0.132367 BFGS: 9869 04:59:55 -244.334615 0.185523 BFGS: 9870 04:59:58 -244.335233 0.158387 BFGS: 9871 05:00:00 -244.328901 0.141757 BFGS: 9872 05:00:02 -244.329462 0.132354 BFGS: 9873 05:00:05 -244.334630 0.185318 BFGS: 9874 05:00:07 -244.325479 0.155387 BFGS: 9875 05:00:11 -244.335044 0.170467 BFGS: 9876 05:00:12 -244.335176 0.163953 BFGS: 9877 05:00:14 -244.328954 0.141233 BFGS: 9878 05:00:16 -244.326391 0.131734 BFGS: 9879 05:00:19 -244.334605 0.184864 BFGS: 9880 05:00:22 -244.325454 0.156859 BFGS: 9881 05:00:25 -244.335067 0.168901 BFGS: 9882 05:00:26 -244.335214 0.160552 BFGS: 9883 05:00:27 -244.328931 0.141433 BFGS: 9884 05:00:28 -244.329481 0.132269 BFGS: 9885 05:00:29 -244.334614 0.185389 BFGS: 9886 05:00:29 -244.335230 0.158918 BFGS: 9887 05:00:29 -244.328909 0.141561 BFGS: 9888 05:00:30 -244.329466 0.132281 BFGS: 9889 05:00:31 -244.334630 0.185213 BFGS: 9890 05:00:32 -244.333348 0.153954 BFGS: 9891 05:00:33 -244.328877 0.142698 BFGS: 9892 05:00:33 -244.329479 0.132312 BFGS: 9893 05:00:34 -244.334604 0.186155 BFGS: 9894 05:00:34 -244.335227 0.159469 BFGS: 9895 05:00:37 -244.328901 0.141902 BFGS: 9896 05:00:38 -244.329463 0.132327 BFGS: 9897 05:00:39 -244.334623 0.185732 BFGS: 9898 05:00:40 -244.335242 0.155254 BFGS: 9899 05:00:41 -244.328886 0.141960 BFGS: 9900 05:00:42 -244.329455 0.132333 BFGS: 9901 05:00:44 -244.334633 0.185451 BFGS: 9902 05:00:46 -244.325476 0.155332 BFGS: 9903 05:00:47 -244.335048 0.170418 BFGS: 9904 05:00:48 -244.335180 0.163764 BFGS: 9905 05:00:50 -244.328945 0.141414 BFGS: 9906 05:00:51 -244.326387 0.131792 BFGS: 9907 05:00:52 -244.334607 0.184922 BFGS: 9908 05:00:53 -244.325451 0.156880 BFGS: 9909 05:00:53 -244.335071 0.168800 BFGS: 9910 05:00:53 -244.335217 0.160167 BFGS: 9911 05:00:53 -244.328925 0.141574 BFGS: 9912 05:00:53 -244.329477 0.132327 BFGS: 9913 05:00:54 -244.334616 0.185380 BFGS: 9914 05:00:54 -244.335233 0.158386 BFGS: 9915 05:00:54 -244.328904 0.141651 BFGS: 9916 05:00:54 -244.329464 0.132312 BFGS: 9917 05:00:55 -244.334631 0.185210 BFGS: 9918 05:00:56 -244.325479 0.155394 BFGS: 9919 05:00:58 -244.335044 0.170425 BFGS: 9920 05:00:59 -244.335175 0.163943 BFGS: 9921 05:01:02 -244.328957 0.141136 BFGS: 9922 05:01:04 -244.326392 0.131693 BFGS: 9923 05:01:07 -244.334606 0.184788 BFGS: 9924 05:01:09 -244.325454 0.156854 BFGS: 9925 05:01:11 -244.335067 0.168874 BFGS: 9926 05:01:13 -244.335213 0.160564 BFGS: 9927 05:01:16 -244.328934 0.141347 BFGS: 9928 05:01:18 -244.329483 0.132229 BFGS: 9929 05:01:19 -244.334615 0.185316 BFGS: 9930 05:01:20 -244.335229 0.158991 BFGS: 9931 05:01:21 -244.328911 0.141479 BFGS: 9932 05:01:22 -244.329468 0.132240 BFGS: 9933 05:01:23 -244.334630 0.185154 BFGS: 9934 05:01:26 -244.333347 0.154863 BFGS: 9935 05:01:26 -244.328880 0.142602 BFGS: 9936 05:01:27 -244.329479 0.132288 BFGS: 9937 05:01:28 -244.334605 0.186060 BFGS: 9938 05:01:29 -244.335227 0.159419 BFGS: 9939 05:01:30 -244.328902 0.141836 BFGS: 9940 05:01:31 -244.329465 0.132296 BFGS: 9941 05:01:32 -244.334623 0.185660 BFGS: 9942 05:01:34 -244.333346 0.155459 BFGS: 9943 05:01:36 -244.328873 0.142874 BFGS: 9944 05:01:38 -244.329476 0.132351 BFGS: 9945 05:01:39 -244.334601 0.186392 BFGS: 9946 05:01:41 -244.335227 0.159430 BFGS: 9947 05:01:42 -244.328896 0.142032 BFGS: 9948 05:01:43 -244.329462 0.132353 BFGS: 9949 05:01:44 -244.334620 0.185913 BFGS: 9950 05:01:44 -244.335241 0.155288 BFGS: 9951 05:01:45 -244.328883 0.142050 BFGS: 9952 05:01:45 -244.329455 0.132342 BFGS: 9953 05:01:45 -244.334630 0.185575 BFGS: 9954 05:01:46 -244.325476 0.155302 BFGS: 9955 05:01:47 -244.335046 0.170466 BFGS: 9956 05:01:48 -244.335179 0.163803 BFGS: 9957 05:01:48 -244.328944 0.141460 BFGS: 9958 05:01:48 -244.326386 0.131790 BFGS: 9959 05:01:49 -244.334605 0.185015 BFGS: 9960 05:01:50 -244.325451 0.156860 BFGS: 9961 05:01:52 -244.335069 0.168830 BFGS: 9962 05:01:55 -244.335216 0.160196 BFGS: 9963 05:01:57 -244.328925 0.141596 BFGS: 9964 05:01:58 -244.329478 0.132321 BFGS: 9965 05:01:59 -244.334614 0.185416 BFGS: 9966 05:02:02 -244.335231 0.158457 BFGS: 9967 05:02:04 -244.328905 0.141656 BFGS: 9968 05:02:07 -244.329465 0.132303 BFGS: 9969 05:02:08 -244.334629 0.185227 BFGS: 9970 05:02:10 -244.325479 0.155387 BFGS: 9971 05:02:12 -244.335043 0.170432 BFGS: 9972 05:02:12 -244.335174 0.163963 BFGS: 9973 05:02:13 -244.328958 0.141123 BFGS: 9974 05:02:14 -244.326393 0.131678 BFGS: 9975 05:02:15 -244.334604 0.184805 BFGS: 9976 05:02:17 -244.325454 0.156846 BFGS: 9977 05:02:18 -244.335066 0.168877 BFGS: 9978 05:02:19 -244.335212 0.160588 BFGS: 9979 05:02:20 -244.328935 0.141329 BFGS: 9980 05:02:22 -244.329484 0.132214 BFGS: 9981 05:02:24 -244.334613 0.185305 BFGS: 9982 05:02:24 -244.335228 0.159007 BFGS: 9983 05:02:26 -244.328912 0.141463 BFGS: 9984 05:02:29 -244.329469 0.132230 BFGS: 9985 05:02:30 -244.334629 0.185127 BFGS: 9986 05:02:32 -244.333346 0.155236 BFGS: 9987 05:02:34 -244.328882 0.142558 BFGS: 9988 05:02:37 -244.329481 0.132280 BFGS: 9989 05:02:39 -244.334604 0.186004 BFGS: 9990 05:02:42 -244.335226 0.159357 BFGS: 9991 05:02:44 -244.328903 0.141813 BFGS: 9992 05:02:46 -244.329466 0.132287 BFGS: 9993 05:02:47 -244.334623 0.185605 BFGS: 9994 05:02:49 -244.333345 0.155557 BFGS: 9995 05:02:51 -244.328874 0.142825 BFGS: 9996 05:02:53 -244.329478 0.132338 BFGS: 9997 05:02:54 -244.334600 0.186330 BFGS: 9998 05:02:57 -244.335226 0.159388 BFGS: 9999 05:02:59 -244.328897 0.142014 BFGS: 10000 05:03:02 -244.329464 0.132339 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.10865025235490355 eV/Angstrom Maximum stress component: 0.0018788962612104802 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.42610886 0.58183815 0.74045487] [0.57389114 0.08183815 0.75954513] [0.57389114 0.41816185 0.25954513] [0.42610886 0.91816185 0.24045487] [0.25024398 0.41808892 0.33418509] [0.74975602 0.91808892 0.16581491] [0.74975602 0.58191108 0.66581491] [0.25024398 0.08191108 0.83418509] [0.07238709 0.16435274 0.2171095 ] [0.92761291 0.66435274 0.2828905 ] [0.92761291 0.83564726 0.7828905 ] [0.07238709 0.33564726 0.7171095 ] [0.17103729 0.64334091 0.48051148] [0.82896271 0.14334091 0.01948852] [0.82896271 0.35665909 0.51948852] [0.17103729 0.85665909 0.98051148] [0.32474762 0.0958973 0.45323071] [0.67525238 0.5958973 0.04676929] [0.67525238 0.9041027 0.54676929] [0.32474762 0.4041027 0.95323071] [0.4200264 0.69263038 0.84082925] [0.5799736 0.19263038 0.65917075] [0.5799736 0.30736962 0.15917075] [0.4200264 0.80736962 0.34082925] [0.0776832 0.01293538 0.24547766] [0.9223168 0.51293538 0.25452234] [0.9223168 0.98706462 0.75452234] [0.0776832 0.48706462 0.74547766] [0.34906007 0.42090633 0.34597966] [0.65093993 0.92090633 0.15402034] [0.65093993 0.57909367 0.65402034] [0.34906007 0.07909367 0.84597966] [0.15302502 0.47726873 0.14852432] [0.84697498 0.97726873 0.35147568] [0.84697498 0.52273127 0.85147568] [0.15302502 0.02273127 0.64852432] [0.28268771 0.55102862 0.52701584] [0.71731229 0.05102862 0.97298416] [0.71731229 0.44897138 0.47298416] [0.28268771 0.94897138 0.02701584] [0.21484849 0.21744855 0.33216586] [0.78515151 0.71744855 0.16783414] [0.78515151 0.78255145 0.66783414] [0.21484849 0.28255145 0.83216586] [0.54578489 0.49412612 0.80623938] [0.45421511 0.99412612 0.69376062] [0.45421511 0.50587388 0.19376062] [0.54578489 0.00587388 0.30623938] [0.95486716 0.27643444 0.09740642] [0.04513284 0.77643444 0.40259358] [0.04513284 0.72356556 0.90259358] [0.95486716 0.22356556 0.59740642]] cellpar = Cell([[11.716989236448107, 1.5749839689854545e-17, 0.3811324540954171], [8.839088962878898e-18, 7.170128677330626, -1.707757427301736e-18], [-4.894742730467846, -7.342698036522654e-18, 5.153982618183078]]) forces = [[-7.25944872e-02 9.86336659e-02 1.43836692e-03] [ 7.25944872e-02 9.86336659e-02 -1.43836692e-03] [ 7.25944872e-02 -9.86336659e-02 -1.43836692e-03] [-7.25944872e-02 -9.86336659e-02 1.43836692e-03] [ 9.80267193e-04 -1.17536407e-03 -2.48087028e-03] [-9.80267193e-04 -1.17536407e-03 2.48087028e-03] [-9.80267193e-04 1.17536407e-03 2.48087028e-03] [ 9.80267193e-04 1.17536407e-03 -2.48087028e-03] [ 2.74685278e-04 4.22406253e-04 8.50098141e-04] [-2.74685278e-04 4.22406253e-04 -8.50098141e-04] [-2.74685278e-04 -4.22406253e-04 -8.50098141e-04] [ 2.74685278e-04 -4.22406253e-04 8.50098141e-04] [-1.83477411e-05 7.57621177e-05 -6.49833650e-05] [ 1.83477411e-05 7.57621177e-05 6.49833650e-05] [ 1.83477411e-05 -7.57621177e-05 6.49833650e-05] [-1.83477411e-05 -7.57621177e-05 -6.49833650e-05] [-1.24842327e-04 -1.19843497e-05 9.76079781e-05] [ 1.24842327e-04 -1.19843497e-05 -9.76079781e-05] [ 1.24842327e-04 1.19843497e-05 -9.76079781e-05] [-1.24842327e-04 1.19843497e-05 9.76079781e-05] [-1.77573821e-03 2.23045877e-03 1.62526127e-03] [ 1.77573821e-03 2.23045877e-03 -1.62526127e-03] [ 1.77573821e-03 -2.23045877e-03 -1.62526127e-03] [-1.77573821e-03 -2.23045877e-03 1.62526127e-03] [-1.57183854e-02 -2.36170000e-02 1.08816581e-02] [ 1.57183854e-02 -2.36170000e-02 -1.08816581e-02] [ 1.57183854e-02 2.36170000e-02 -1.08816581e-02] [-1.57183854e-02 2.36170000e-02 1.08816581e-02] [-5.64596110e-02 -1.65229100e-02 1.97748764e-02] [ 5.64596110e-02 -1.65229100e-02 -1.97748764e-02] [ 5.64596110e-02 1.65229100e-02 -1.97748764e-02] [-5.64596110e-02 1.65229100e-02 1.97748764e-02] [ 1.54145607e-03 -1.58511899e-02 1.21709853e-02] [-1.54145607e-03 -1.58511899e-02 -1.21709853e-02] [-1.54145607e-03 1.58511899e-02 -1.21709853e-02] [ 1.54145607e-03 1.58511899e-02 1.21709853e-02] [-2.20609951e-02 -7.28937278e-03 -4.00661659e-02] [ 2.20609951e-02 -7.28937278e-03 4.00661659e-02] [ 2.20609951e-02 7.28937278e-03 4.00661659e-02] [-2.20609951e-02 7.28937278e-03 -4.00661659e-02] [ 2.34417024e-04 2.31773542e-05 -2.31881929e-04] [-2.34417024e-04 2.31773542e-05 2.31881929e-04] [-2.34417024e-04 -2.31773542e-05 2.31881929e-04] [ 2.34417024e-04 -2.31773542e-05 -2.31881929e-04] [ 5.47289078e-02 -1.08650252e-01 5.42754092e-02] [-5.47289078e-02 -1.08650252e-01 -5.42754092e-02] [-5.47289078e-02 1.08650252e-01 -5.42754092e-02] [ 5.47289078e-02 1.08650252e-01 5.42754092e-02] [-1.49405141e-02 7.48886818e-03 2.11773123e-02] [ 1.49405141e-02 7.48886818e-03 -2.11773123e-02] [ 1.49405141e-02 -7.48886818e-03 -2.11773123e-02] [-1.49405141e-02 -7.48886818e-03 2.11773123e-02]] stress = [-1.87889626e-03 4.88123436e-04 -7.67931638e-04 4.35384217e-22 -3.11801860e-04 2.50118156e-21] energy per atom = -4.645406147464603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0