element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B7C3D5_mC72_15_ef_e3f_ef_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.2986', '0.50318831', '0.89277067', '138.4677', '0.25070609', '0.81346279', '0.65821022', '0.06609229', '0.92602553', '0.56336978', '0.10093743', '0.8798326', '0.27179004', '0.0012834961', '0.15586548', '0.94767003', '0.58966533', '0.24165388', '0.08339644', '0.75250437', '0.93015184', '0.35858227', '0.10729763', '0.36070251', '0.15804343', '0.97022691', '0.19270899', '0.083167813', '0.63671943'] 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', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.25070609 0.25 ] [0.42602553 0.06336978 0.10093743] [0. 0.81346279 0.25 ] [0.3798326 0.77179004 0.0012835 ] [0.65586548 0.44767003 0.58966533] [0.74165388 0.58339644 0.75250437] [0. 0.65821022 0.25 ] [0.43015184 0.85858227 0.10729763] [0. 0.06609229 0.25 ] [0.86070251 0.65804343 0.97022691] [0.69270899 0.58316781 0.63671943]] spacegroup = 15 cell = [[13.2986, 0, 0], [0, 6.6917, 0], [-8.8876153118759, 0, 7.8720343513039]] ========================================= Step Time Energy fmax BFGS: 0 01:16:51 -316.909640 28.876696 BFGS: 1 01:16:52 -330.041432 9.448508 BFGS: 2 01:16:54 -331.886259 17.577536 BFGS: 3 01:16:55 -336.191619 10.458668 BFGS: 4 01:16:57 -336.254622 16.706454 BFGS: 5 01:17:00 -333.827241 24.631248 BFGS: 6 01:17:01 -336.777993 13.712702 BFGS: 7 01:17:03 -335.114105 15.641556 BFGS: 8 01:17:05 -337.979404 9.849364 BFGS: 9 01:17:07 -337.190956 21.501711 BFGS: 10 01:17:09 -338.152612 8.913350 BFGS: 11 01:17:11 -336.409408 17.369802 BFGS: 12 01:17:15 -338.511933 7.427887 BFGS: 13 01:17:17 -338.087658 10.006328 BFGS: 14 01:17:20 -338.602881 7.704638 BFGS: 15 01:17:21 -336.956382 19.412623 BFGS: 16 01:17:23 -338.806245 6.092241 BFGS: 17 01:17:25 -338.716668 8.615308 BFGS: 18 01:17:27 -338.940746 3.984533 BFGS: 19 01:17:28 -338.979627 8.017061 BFGS: 20 01:17:31 -339.070687 1.270876 BFGS: 21 01:17:34 -339.131709 0.708617 BFGS: 22 01:17:35 -339.179756 1.334223 BFGS: 23 01:17:38 -339.209220 0.974074 BFGS: 24 01:17:39 -339.278680 1.002793 BFGS: 25 01:17:40 -339.346469 1.361208 BFGS: 26 01:17:41 -339.414416 1.525528 BFGS: 27 01:17:42 -339.476239 1.704123 BFGS: 28 01:17:43 -339.544947 2.330913 BFGS: 29 01:17:44 -339.628287 3.026460 BFGS: 30 01:17:46 -339.713577 4.023536 BFGS: 31 01:17:48 -339.779911 4.323298 BFGS: 32 01:17:50 -339.864410 4.966979 BFGS: 33 01:17:51 -339.938523 6.036479 BFGS: 34 01:17:53 -340.017353 6.830968 BFGS: 35 01:17:55 -340.075947 7.466828 BFGS: 36 01:17:57 -340.145661 7.965277 BFGS: 37 01:17:58 -340.225040 8.319252 BFGS: 38 01:18:00 -340.321657 8.483236 BFGS: 39 01:18:02 -340.414421 8.501643 BFGS: 40 01:18:04 -340.539136 8.345325 BFGS: 41 01:18:06 -340.655525 8.083072 BFGS: 42 01:18:08 -340.761177 7.740636 BFGS: 43 01:18:11 -340.864290 7.343711 BFGS: 44 01:18:14 -340.960526 6.942403 BFGS: 45 01:18:16 -341.050101 6.530524 BFGS: 46 01:18:18 -341.130772 6.149762 BFGS: 47 01:18:20 -341.207656 5.767112 BFGS: 48 01:18:22 -341.273669 5.434935 BFGS: 49 01:18:23 -341.337295 5.083000 BFGS: 50 01:18:24 -341.393073 4.817332 BFGS: 51 01:18:25 -341.449042 4.499948 BFGS: 52 01:18:27 -341.495981 4.282974 BFGS: 53 01:18:28 -341.552963 4.037156 BFGS: 54 01:18:32 -341.604100 3.848174 BFGS: 55 01:18:36 -341.656908 3.653394 BFGS: 56 01:18:41 -341.727332 3.486752 BFGS: 57 01:18:44 -341.771310 3.336412 BFGS: 58 01:18:46 -341.813947 3.205797 BFGS: 59 01:18:49 -341.855882 3.100079 BFGS: 60 01:18:51 -341.898512 2.992430 BFGS: 61 01:18:53 -341.941878 2.920822 BFGS: 62 01:18:55 -341.983667 2.797590 BFGS: 63 01:18:57 -342.028977 2.778785 BFGS: 64 01:19:00 -342.069799 2.617728 BFGS: 65 01:19:02 -342.111083 2.618316 BFGS: 66 01:19:05 -342.152789 2.420933 BFGS: 67 01:19:07 -342.187208 2.401550 BFGS: 68 01:19:10 -342.235089 2.089680 BFGS: 69 01:19:13 -342.280025 2.045356 BFGS: 70 01:19:15 -342.341049 1.673028 BFGS: 71 01:19:17 -342.405519 1.509063 BFGS: 72 01:19:20 -342.488065 1.350697 BFGS: 73 01:19:22 -342.583136 1.296881 BFGS: 74 01:19:24 -342.673507 1.183676 BFGS: 75 01:19:27 -342.783364 1.048465 BFGS: 76 01:19:29 -342.905836 0.880678 BFGS: 77 01:19:32 -343.046042 0.835079 BFGS: 78 01:19:34 -343.176516 0.726431 BFGS: 79 01:19:37 -343.283663 0.523647 BFGS: 80 01:19:39 -343.386727 1.776108 BFGS: 81 01:19:42 -343.417545 2.148762 BFGS: 82 01:19:45 -343.455681 2.237686 BFGS: 83 01:19:47 -343.502727 2.385210 BFGS: 84 01:19:50 -343.546130 2.208616 BFGS: 85 01:19:52 -343.587681 2.033504 BFGS: 86 01:19:55 -343.629522 1.818338 BFGS: 87 01:20:00 -343.671887 1.617472 BFGS: 88 01:20:03 -343.714375 1.428609 BFGS: 89 01:20:07 -343.756584 1.254939 BFGS: 90 01:20:09 -343.798095 1.096425 BFGS: 91 01:20:12 -343.843174 0.952021 BFGS: 92 01:20:14 -343.882355 0.824808 BFGS: 93 01:20:17 -343.920381 0.703277 BFGS: 94 01:20:19 -343.964171 0.594774 BFGS: 95 01:20:22 -344.000611 0.578743 BFGS: 96 01:20:24 -344.034658 0.565403 BFGS: 97 01:20:26 -344.067433 0.549895 BFGS: 98 01:20:28 -344.099021 0.533322 BFGS: 99 01:20:31 -344.129492 0.515787 BFGS: 100 01:20:34 -344.158882 0.497676 BFGS: 101 01:20:36 -344.185320 0.496579 BFGS: 102 01:20:39 -344.212861 0.497637 BFGS: 103 01:20:43 -344.239576 0.501035 BFGS: 104 01:20:48 -344.265552 0.501114 BFGS: 105 01:20:52 -344.290843 0.498306 BFGS: 106 01:20:54 -344.320320 0.493595 BFGS: 107 01:20:56 -344.344367 0.490128 BFGS: 108 01:20:57 -344.367980 0.482295 BFGS: 109 01:20:58 -344.391074 0.473372 BFGS: 110 01:21:00 -344.413728 0.462859 BFGS: 111 01:21:01 -344.433062 0.474329 BFGS: 112 01:21:01 -344.454854 0.511261 BFGS: 113 01:21:04 -344.476300 0.543601 BFGS: 114 01:21:09 -344.508055 0.574796 BFGS: 115 01:21:12 -344.528822 0.601006 BFGS: 116 01:21:19 -344.572898 0.631377 BFGS: 117 01:21:25 -344.593150 0.658283 BFGS: 118 01:21:29 -344.613021 0.681192 BFGS: 119 01:21:32 -344.632634 0.704171 BFGS: 120 01:21:37 -344.655941 0.725494 BFGS: 121 01:21:42 -344.674925 0.749053 BFGS: 122 01:21:48 -344.693704 0.769037 BFGS: 123 01:21:52 -344.712243 0.785785 BFGS: 124 01:21:55 -344.730210 0.797806 BFGS: 125 01:22:01 -344.748134 0.820913 BFGS: 126 01:22:05 -344.768185 0.827843 BFGS: 127 01:22:11 -344.804997 0.849103 BFGS: 128 01:22:15 -344.821267 0.846034 BFGS: 129 01:22:22 -344.837726 0.869119 BFGS: 130 01:22:25 -344.854921 0.864247 BFGS: 131 01:22:27 -344.870605 0.877753 BFGS: 132 01:22:29 -344.889024 0.873157 BFGS: 133 01:22:32 -344.904022 0.876761 BFGS: 134 01:22:34 -344.936827 0.871198 BFGS: 135 01:22:36 -344.950979 0.858600 BFGS: 136 01:22:38 -344.988844 0.855314 BFGS: 137 01:22:40 -345.002342 0.835229 BFGS: 138 01:22:42 -345.016451 0.832878 BFGS: 139 01:22:45 -345.030121 0.810679 BFGS: 140 01:22:47 -345.046509 0.785792 BFGS: 141 01:22:52 -345.066041 0.766506 BFGS: 142 01:22:57 -345.079557 0.731761 BFGS: 143 01:22:59 -345.094642 0.709533 BFGS: 144 01:23:01 -345.107978 0.671191 BFGS: 145 01:23:06 -345.123783 0.642789 BFGS: 146 01:23:08 -345.136878 0.593305 BFGS: 147 01:23:11 -345.150029 0.560632 BFGS: 148 01:23:11 -345.162731 0.500913 BFGS: 149 01:23:15 -345.175625 0.466858 BFGS: 150 01:23:16 -345.187762 0.400340 BFGS: 151 01:23:17 -345.200131 0.366807 BFGS: 152 01:23:18 -345.211675 0.298666 BFGS: 153 01:23:20 -345.223597 0.268023 BFGS: 154 01:23:23 -345.234816 0.221856 BFGS: 155 01:23:27 -345.249373 0.222282 BFGS: 156 01:23:32 -345.261067 0.224390 BFGS: 157 01:23:34 -345.286977 0.225247 BFGS: 158 01:23:35 -345.294553 0.273409 BFGS: 159 01:23:36 -345.288714 0.353156 BFGS: 160 01:23:37 -345.324962 0.435505 BFGS: 161 01:23:40 -345.343475 0.526349 BFGS: 162 01:23:45 -345.375728 0.596441 BFGS: 163 01:23:52 -345.395186 0.667311 BFGS: 164 01:23:55 -345.414843 0.720792 BFGS: 165 01:23:59 -345.431807 0.764265 BFGS: 166 01:24:02 -345.450282 0.785981 BFGS: 167 01:24:04 -345.450218 0.850771 BFGS: 168 01:24:05 -345.471556 0.938063 BFGS: 169 01:24:07 -345.484869 0.999924 BFGS: 170 01:24:09 -345.499899 1.058812 BFGS: 171 01:24:13 -345.512375 1.104363 BFGS: 172 01:24:18 -345.522187 1.142643 BFGS: 173 01:24:22 -345.531524 1.172321 BFGS: 174 01:24:24 -345.540434 1.195595 BFGS: 175 01:24:28 -345.549106 1.213003 BFGS: 176 01:24:30 -345.557640 1.225646 BFGS: 177 01:24:35 -345.568801 1.233983 BFGS: 178 01:24:40 -345.574919 1.241982 BFGS: 179 01:24:45 -345.583560 1.244547 BFGS: 180 01:24:48 -345.592418 1.246250 BFGS: 181 01:24:50 -345.601489 1.245766 BFGS: 182 01:24:52 -345.610791 1.244049 BFGS: 183 01:24:53 -345.626271 1.241273 BFGS: 184 01:24:55 -345.638216 1.238239 BFGS: 185 01:24:59 -345.641602 1.237400 BFGS: 186 01:25:02 -345.651548 1.233916 BFGS: 187 01:25:04 -345.661829 1.230610 BFGS: 188 01:25:05 -345.672331 1.224051 BFGS: 189 01:25:07 -345.692321 1.219420 BFGS: 190 01:25:10 -345.703214 1.214520 BFGS: 191 01:25:15 -345.714295 1.208549 BFGS: 192 01:25:18 -345.725620 1.203225 BFGS: 193 01:25:20 -345.737125 1.197589 BFGS: 194 01:25:22 -345.748810 1.192180 BFGS: 195 01:25:24 -345.760649 1.186778 BFGS: 196 01:25:26 -345.772631 1.181492 BFGS: 197 01:25:27 -345.784739 1.176272 BFGS: 198 01:25:31 -345.798486 1.171147 BFGS: 199 01:25:37 -345.810843 1.165772 BFGS: 200 01:25:43 -345.834657 1.160544 BFGS: 201 01:25:48 -345.847149 1.157331 BFGS: 202 01:25:52 -345.859716 1.152088 BFGS: 203 01:25:57 -345.872363 1.148342 BFGS: 204 01:26:01 -345.885040 1.144033 BFGS: 205 01:26:06 -345.909739 1.139665 BFGS: 206 01:26:08 -345.927456 1.138344 BFGS: 207 01:26:12 -345.940015 1.132993 BFGS: 208 01:26:14 -345.952577 1.127407 BFGS: 209 01:26:15 -345.965137 1.121510 BFGS: 210 01:26:18 -345.977676 1.115492 BFGS: 211 01:26:19 -345.990180 1.109376 BFGS: 212 01:26:21 -346.002634 1.103133 BFGS: 213 01:26:25 -346.015026 1.096732 BFGS: 214 01:26:26 -346.027344 1.090139 BFGS: 215 01:26:27 -346.033068 1.083438 BFGS: 216 01:26:29 -346.045476 1.080607 BFGS: 217 01:26:30 -346.083196 1.071319 BFGS: 218 01:26:31 -346.094283 1.056830 BFGS: 219 01:26:32 -346.105610 1.052049 BFGS: 220 01:26:32 -346.116874 1.043771 BFGS: 221 01:26:33 -346.128121 1.036354 BFGS: 222 01:26:35 -346.139295 1.028138 BFGS: 223 01:26:36 -346.150384 1.019667 BFGS: 224 01:26:39 -346.171661 1.010542 BFGS: 225 01:26:40 -346.188961 0.997516 BFGS: 226 01:26:41 -346.219890 0.985374 BFGS: 227 01:26:42 -346.238582 1.186546 BFGS: 228 01:26:43 -346.279901 1.202211 BFGS: 229 01:26:44 -346.298222 1.193118 BFGS: 230 01:26:46 -346.314977 1.187478 BFGS: 231 01:26:48 -346.320285 1.166570 BFGS: 232 01:26:50 -346.334589 1.138464 BFGS: 233 01:26:52 -346.347606 1.098504 BFGS: 234 01:26:58 -346.359581 1.051423 BFGS: 235 01:27:02 -346.370698 0.999331 BFGS: 236 01:27:03 -346.381157 0.944199 BFGS: 237 01:27:06 -346.391099 0.887526 BFGS: 238 01:27:07 -346.400658 0.830543 BFGS: 239 01:27:09 -346.409957 0.774230 BFGS: 240 01:27:12 -346.422763 0.719360 BFGS: 241 01:27:15 -346.431816 0.668180 BFGS: 242 01:27:22 -346.440898 0.617746 BFGS: 243 01:27:28 -346.450104 0.573685 BFGS: 244 01:27:32 -346.452456 0.595806 BFGS: 245 01:27:33 -346.464164 0.549428 BFGS: 246 01:27:35 -346.476073 0.497643 BFGS: 247 01:27:37 -346.502394 0.448612 BFGS: 248 01:27:40 -346.514155 0.403123 BFGS: 249 01:27:42 -346.526175 0.415665 BFGS: 250 01:27:44 -346.535483 0.441489 BFGS: 251 01:27:48 -346.547926 0.471853 BFGS: 252 01:27:53 -346.560569 0.494609 BFGS: 253 01:27:57 -346.573373 0.515673 BFGS: 254 01:27:59 -346.586321 0.533351 BFGS: 255 01:28:00 -346.615900 0.548079 BFGS: 256 01:28:05 -346.639463 0.563098 BFGS: 257 01:28:10 -346.630531 0.579920 BFGS: 258 01:28:14 -346.663057 0.561364 BFGS: 259 01:28:16 -346.674159 0.557023 BFGS: 260 01:28:17 -346.685407 0.567929 BFGS: 261 01:28:18 -346.696740 0.574529 BFGS: 262 01:28:19 -346.719880 0.579065 BFGS: 263 01:28:21 -346.737730 0.588252 BFGS: 264 01:28:27 -346.755483 0.512234 BFGS: 265 01:28:33 -346.781223 0.455022 BFGS: 266 01:28:35 -346.795875 0.392921 BFGS: 267 01:28:37 -346.815989 0.380925 BFGS: 268 01:28:38 -346.838924 0.403899 BFGS: 269 01:28:40 -346.851816 0.439900 BFGS: 270 01:28:44 -346.871409 0.492728 BFGS: 271 01:28:50 -346.874480 0.557161 BFGS: 272 01:28:56 -346.913155 0.642851 BFGS: 273 01:28:59 -346.927056 0.745026 BFGS: 274 01:29:03 -346.946028 0.742631 BFGS: 275 01:29:05 -346.957497 0.653444 BFGS: 276 01:29:08 -346.967554 0.538496 BFGS: 277 01:29:12 -346.982077 0.362575 BFGS: 278 01:29:16 -346.994581 0.367302 BFGS: 279 01:29:21 -346.994264 0.516056 BFGS: 280 01:29:25 -347.001326 0.571316 BFGS: 281 01:29:30 -346.985428 0.595320 BFGS: 282 01:29:32 -346.982926 0.592783 BFGS: 283 01:29:35 -347.000971 0.583196 BFGS: 284 01:29:38 -347.007385 0.583848 BFGS: 285 01:29:43 -346.995839 0.576307 BFGS: 286 01:29:47 -347.011825 0.532101 BFGS: 287 01:29:53 -347.018585 0.502514 BFGS: 288 01:29:59 -347.003998 0.533698 BFGS: 289 01:30:01 -347.013718 0.563707 BFGS: 290 01:30:02 -347.020896 0.598558 BFGS: 291 01:30:05 -347.033266 0.623992 BFGS: 292 01:30:07 -347.040305 0.653215 BFGS: 293 01:30:12 -347.047375 0.672218 BFGS: 294 01:30:14 -347.054430 0.689970 BFGS: 295 01:30:16 -347.061474 0.705678 BFGS: 296 01:30:18 -347.068504 0.719889 BFGS: 297 01:30:20 -347.075624 0.732783 BFGS: 298 01:30:21 -347.082618 0.744435 BFGS: 299 01:30:22 -347.089591 0.755239 BFGS: 300 01:30:23 -347.096540 0.765215 BFGS: 301 01:30:24 -347.103460 0.774497 BFGS: 302 01:30:25 -347.110347 0.783185 BFGS: 303 01:30:26 -347.117199 0.791377 BFGS: 304 01:30:28 -347.131313 0.799272 BFGS: 305 01:30:32 -347.140991 0.809873 BFGS: 306 01:30:37 -347.154487 0.817004 BFGS: 307 01:30:39 -347.161144 0.825610 BFGS: 308 01:30:40 -347.176567 0.834604 BFGS: 309 01:30:42 -347.183074 0.846495 BFGS: 310 01:30:47 -347.189545 0.854632 BFGS: 311 01:30:51 -347.195954 0.863122 BFGS: 312 01:30:56 -347.202298 0.871257 BFGS: 313 01:31:00 -347.208569 0.879358 BFGS: 314 01:31:06 -347.214761 0.887426 BFGS: 315 01:31:11 -347.220869 0.895544 BFGS: 316 01:31:13 -347.226885 0.903761 BFGS: 317 01:31:15 -347.232805 0.912127 BFGS: 318 01:31:16 -347.238621 0.920678 BFGS: 319 01:31:20 -347.244328 0.929444 BFGS: 320 01:31:22 -347.249924 0.938447 BFGS: 321 01:31:24 -347.255389 0.947415 BFGS: 322 01:31:26 -347.260727 0.956853 BFGS: 323 01:31:27 -347.265942 0.966615 BFGS: 324 01:31:29 -347.271041 0.981465 BFGS: 325 01:31:30 -347.276003 0.992998 BFGS: 326 01:31:31 -347.283673 1.007619 BFGS: 327 01:31:33 -347.288282 1.016612 BFGS: 328 01:31:34 -347.292735 1.028692 BFGS: 329 01:31:35 -347.297030 1.040199 BFGS: 330 01:31:37 -347.301164 1.051840 BFGS: 331 01:31:38 -347.305134 1.063272 BFGS: 332 01:31:40 -347.308939 1.074475 BFGS: 333 01:31:41 -347.312580 1.085354 BFGS: 334 01:31:43 -347.316058 1.095846 BFGS: 335 01:31:45 -347.319375 1.105884 BFGS: 336 01:31:46 -347.322538 1.115415 BFGS: 337 01:31:50 -347.325552 1.124399 BFGS: 338 01:31:51 -347.328426 1.132811 BFGS: 339 01:31:52 -347.331167 1.140640 BFGS: 340 01:31:55 -347.333782 1.148508 BFGS: 341 01:31:56 -347.336290 1.155560 BFGS: 342 01:31:58 -347.338700 1.162091 BFGS: 343 01:31:59 -347.341026 1.168052 BFGS: 344 01:32:03 -347.343280 1.173566 BFGS: 345 01:32:06 -347.345473 1.178686 BFGS: 346 01:32:07 -347.350169 1.183959 BFGS: 347 01:32:08 -347.352265 1.186945 BFGS: 348 01:32:10 -347.354344 1.190833 BFGS: 349 01:32:13 -347.359743 1.194830 BFGS: 350 01:32:14 -347.361803 1.201989 BFGS: 351 01:32:15 -347.368851 1.205592 BFGS: 352 01:32:16 -347.370970 1.214624 BFGS: 353 01:32:18 -347.373138 1.218881 BFGS: 354 01:32:19 -347.375375 1.222621 BFGS: 355 01:32:23 -347.377703 1.224890 BFGS: 356 01:32:26 -347.380143 1.226044 BFGS: 357 01:32:28 -347.382717 1.225613 BFGS: 358 01:32:31 -347.385452 1.223955 BFGS: 359 01:32:33 -347.388409 1.221197 BFGS: 360 01:32:35 -347.407013 1.229140 BFGS: 361 01:32:36 -347.419662 1.338698 BFGS: 362 01:32:38 -347.422695 1.316933 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BFGS: 713 01:43:50 -347.912064 0.247192 BFGS: 714 01:43:52 -347.912089 0.247477 BFGS: 715 01:43:54 -347.919753 0.280281 BFGS: 716 01:43:56 -347.921200 0.280283 BFGS: 717 01:43:57 -347.911454 0.247572 BFGS: 718 01:43:59 -347.911752 0.248155 BFGS: 719 01:43:59 -347.920586 0.280466 BFGS: 720 01:44:00 -347.911997 0.247596 BFGS: 721 01:44:02 -347.921545 0.279838 BFGS: 722 01:44:03 -347.912044 0.247287 BFGS: 723 01:44:04 -347.912076 0.247569 BFGS: 724 01:44:05 -347.919595 0.280334 BFGS: 725 01:44:07 -347.921179 0.280525 BFGS: 726 01:44:07 -347.911362 0.247349 BFGS: 727 01:44:09 -347.911700 0.248312 BFGS: 728 01:44:10 -347.920489 0.280415 BFGS: 729 01:44:11 -347.911983 0.247723 BFGS: 730 01:44:13 -347.921540 0.280066 BFGS: 731 01:44:16 -347.912039 0.247356 BFGS: 732 01:44:17 -347.912076 0.247600 BFGS: 733 01:44:19 -347.919403 0.280515 BFGS: 734 01:44:20 -347.921128 0.280646 BFGS: 735 01:44:21 -347.911288 0.247444 BFGS: 736 01:44:22 -347.911662 0.248397 BFGS: 737 01:44:24 -347.920366 0.280572 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BFGS: 813 01:46:29 -347.908357 0.248380 BFGS: 814 01:46:31 -347.911213 0.250020 BFGS: 815 01:46:32 -347.919447 0.281699 BFGS: 816 01:46:33 -347.911861 0.248348 BFGS: 817 01:46:34 -347.921435 0.280107 BFGS: 818 01:46:35 -347.912002 0.247790 BFGS: 819 01:46:36 -347.912094 0.247647 BFGS: 820 01:46:37 -347.916987 0.279819 BFGS: 821 01:46:38 -347.920450 0.281189 BFGS: 822 01:46:39 -347.908344 0.248441 BFGS: 823 01:46:40 -347.911212 0.250013 BFGS: 824 01:46:42 -347.919346 0.281648 BFGS: 825 01:46:43 -347.911880 0.248330 BFGS: 826 01:46:45 -347.921384 0.280170 BFGS: 827 01:46:49 -347.912025 0.247725 BFGS: 828 01:46:53 -347.912120 0.247564 BFGS: 829 01:46:56 -347.916850 0.279492 BFGS: 830 01:46:59 -347.920377 0.281140 BFGS: 831 01:47:00 -347.908346 0.248527 BFGS: 832 01:47:04 -347.911226 0.249987 BFGS: 833 01:47:07 -347.919209 0.281597 BFGS: 834 01:47:09 -347.911913 0.248271 BFGS: 835 01:47:11 -347.921302 0.280227 BFGS: 836 01:47:15 -347.912062 0.247621 BFGS: 837 01:47:19 -347.912161 0.247440 BFGS: 838 01:47:19 -347.923883 0.278960 BFGS: 839 01:47:20 -347.920271 0.280324 BFGS: 840 01:47:21 -347.910536 0.251863 BFGS: 841 01:47:23 -347.911341 0.249014 BFGS: 842 01:47:24 -347.918639 0.280863 BFGS: 843 01:47:25 -347.912072 0.248391 BFGS: 844 01:47:26 -347.920922 0.281495 BFGS: 845 01:47:27 -347.921588 0.279826 BFGS: 846 01:47:28 -347.907650 0.250783 BFGS: 847 01:47:30 -347.910620 0.251181 BFGS: 848 01:47:33 -347.920360 0.282547 BFGS: 849 01:47:35 -347.911373 0.249722 BFGS: 850 01:47:36 -347.911854 0.248057 BFGS: 851 01:47:38 -347.917361 0.278333 BFGS: 852 01:47:39 -347.920899 0.280786 BFGS: 853 01:47:41 -347.908041 0.250004 BFGS: 854 01:47:43 -347.910963 0.250878 BFGS: 855 01:47:45 -347.919609 0.280856 BFGS: 856 01:47:46 -347.911698 0.248887 BFGS: 857 01:47:48 -347.912173 0.247181 BFGS: 858 01:47:49 -347.923741 0.277858 BFGS: 859 01:47:50 -347.920233 0.280184 BFGS: 860 01:47:52 -347.910526 0.252004 BFGS: 861 01:47:53 -347.911341 0.249326 BFGS: 862 01:47:54 -347.918569 0.280544 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BFGS: 888 01:48:41 -347.920131 0.281914 BFGS: 889 01:48:42 -347.911424 0.249671 BFGS: 890 01:48:44 -347.911929 0.247916 BFGS: 891 01:48:45 -347.924270 0.277817 BFGS: 892 01:48:47 -347.920747 0.280169 BFGS: 893 01:48:49 -347.908206 0.252367 BFGS: 894 01:48:52 -347.911101 0.249618 BFGS: 895 01:48:55 -347.919488 0.282696 BFGS: 896 01:48:56 -347.911815 0.248650 BFGS: 897 01:48:57 -347.921569 0.280016 BFGS: 898 01:48:58 -347.911972 0.247854 BFGS: 899 01:48:59 -347.912074 0.247621 BFGS: 900 01:49:01 -347.924139 0.277602 BFGS: 901 01:49:02 -347.920510 0.280148 BFGS: 902 01:49:02 -347.910474 0.251659 BFGS: 903 01:49:03 -347.911275 0.249902 BFGS: 904 01:49:05 -347.918842 0.279337 BFGS: 905 01:49:05 -347.912022 0.248145 BFGS: 906 01:49:06 -347.921105 0.280636 BFGS: 907 01:49:07 -347.912184 0.247102 BFGS: 908 01:49:07 -347.921557 0.279914 BFGS: 909 01:49:08 -347.912220 0.246995 BFGS: 910 01:49:10 -347.912244 0.247001 BFGS: 911 01:49:12 -347.915842 0.277625 BFGS: 912 01:49:12 -347.919974 0.280640 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-347.922884 0.267139 BFGS: 8751 05:00:04 -347.922916 0.268712 BFGS: 8752 05:00:05 -347.913281 0.247991 BFGS: 8753 05:00:06 -347.913423 0.241050 BFGS: 8754 05:00:08 -347.922782 0.262664 BFGS: 8755 05:00:10 -347.922927 0.269130 BFGS: 8756 05:00:12 -347.913263 0.248725 BFGS: 8757 05:00:14 -347.913410 0.241667 BFGS: 8758 05:00:18 -347.922792 0.263100 BFGS: 8759 05:00:21 -347.913527 0.235792 BFGS: 8760 05:00:22 -347.922879 0.266938 BFGS: 8761 05:00:22 -347.922912 0.268504 BFGS: 8762 05:00:24 -347.913284 0.247626 BFGS: 8763 05:00:27 -347.913425 0.240823 BFGS: 8764 05:00:32 -347.922777 0.262562 BFGS: 8765 05:00:35 -347.922926 0.269007 BFGS: 8766 05:00:37 -347.913264 0.248467 BFGS: 8767 05:00:39 -347.913411 0.241519 BFGS: 8768 05:00:40 -347.922789 0.263050 BFGS: 8769 05:00:41 -347.913528 0.235697 BFGS: 8770 05:00:41 -347.922878 0.266868 BFGS: 8771 05:00:42 -347.922911 0.268423 BFGS: 8772 05:00:46 -347.913283 0.247447 BFGS: 8773 05:00:49 -347.913425 0.240733 BFGS: 8774 05:00:52 -347.922775 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-347.913412 0.240874 BFGS: 8824 05:02:52 -347.922773 0.262969 BFGS: 8825 05:02:53 -347.922936 0.268964 BFGS: 8826 05:02:55 -347.913241 0.248287 BFGS: 8827 05:02:57 -347.913395 0.241640 BFGS: 8828 05:02:59 -347.922788 0.263500 BFGS: 8829 05:03:01 -347.913520 0.235946 BFGS: 8830 05:03:03 -347.922884 0.267150 BFGS: 8831 05:03:06 -347.922921 0.268594 BFGS: 8832 05:03:08 -347.913259 0.247355 BFGS: 8833 05:03:14 -347.913408 0.240929 BFGS: 8834 05:03:16 -347.922774 0.263061 BFGS: 8835 05:03:19 -347.913530 0.235419 BFGS: 8836 05:03:22 -347.922873 0.266723 BFGS: 8837 05:03:25 -347.922911 0.268196 BFGS: 8838 05:03:28 -347.913272 0.246743 BFGS: 8839 05:03:32 -347.913418 0.240458 BFGS: 8840 05:03:34 -347.922763 0.262735 BFGS: 8841 05:03:34 -347.922930 0.268838 BFGS: 8842 05:03:36 -347.913246 0.247863 BFGS: 8843 05:03:38 -347.913398 0.241361 BFGS: 8844 05:03:40 -347.922781 0.263354 BFGS: 8845 05:03:43 -347.913523 0.235749 BFGS: 8846 05:03:44 -347.922880 0.266995 BFGS: 8847 05:03:46 -347.922918 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0.235765 BFGS: 9870 05:40:59 -347.922917 0.268997 BFGS: 9871 05:41:01 -347.913551 0.235390 BFGS: 9872 05:41:02 -347.922944 0.269112 BFGS: 9873 05:41:04 -347.922955 0.269053 BFGS: 9874 05:41:06 -347.912606 0.248977 BFGS: 9875 05:41:07 -347.913026 0.243364 BFGS: 9876 05:41:10 -347.922393 0.264864 BFGS: 9877 05:41:12 -347.913414 0.237566 BFGS: 9878 05:41:14 -347.922849 0.268605 BFGS: 9879 05:41:15 -347.913506 0.236160 BFGS: 9880 05:41:16 -347.922953 0.269132 BFGS: 9881 05:41:18 -347.913528 0.235795 BFGS: 9882 05:41:21 -347.913541 0.235592 BFGS: 9883 05:41:24 -347.921600 0.257154 BFGS: 9884 05:41:27 -347.922457 0.264971 BFGS: 9885 05:41:30 -347.912953 0.244999 BFGS: 9886 05:41:33 -347.913356 0.238519 BFGS: 9887 05:41:35 -347.921888 0.259791 BFGS: 9888 05:41:38 -347.922711 0.267356 BFGS: 9889 05:41:39 -347.912775 0.247657 BFGS: 9890 05:41:40 -347.913187 0.241149 BFGS: 9891 05:41:42 -347.922143 0.262193 BFGS: 9892 05:41:43 -347.922936 0.269116 BFGS: 9893 05:41:45 -347.912611 0.249997 BFGS: 9894 05:41:47 -347.913033 0.243471 BFGS: 9895 05:41:49 -347.922369 0.264283 BFGS: 9896 05:41:51 -347.913425 0.237393 BFGS: 9897 05:41:53 -347.922832 0.268421 BFGS: 9898 05:41:55 -347.913517 0.235979 BFGS: 9899 05:41:57 -347.922937 0.269154 BFGS: 9900 05:41:58 -347.913539 0.235622 BFGS: 9901 05:42:00 -347.913552 0.235420 BFGS: 9902 05:42:01 -347.921541 0.256864 BFGS: 9903 05:42:04 -347.922425 0.264789 BFGS: 9904 05:42:07 -347.912948 0.244965 BFGS: 9905 05:42:08 -347.913363 0.238396 BFGS: 9906 05:42:09 -347.921839 0.259544 BFGS: 9907 05:42:11 -347.922688 0.267218 BFGS: 9908 05:42:13 -347.912765 0.247638 BFGS: 9909 05:42:14 -347.913188 0.241054 BFGS: 9910 05:42:16 -347.922103 0.261990 BFGS: 9911 05:42:18 -347.922921 0.269070 BFGS: 9912 05:42:20 -347.912596 0.249990 BFGS: 9913 05:42:21 -347.913029 0.243403 BFGS: 9914 05:42:23 -347.922337 0.264119 BFGS: 9915 05:42:25 -347.913432 0.237263 BFGS: 9916 05:42:26 -347.922814 0.268317 BFGS: 9917 05:42:29 -347.913526 0.235839 BFGS: 9918 05:42:31 -347.922923 0.269119 BFGS: 9919 05:42:33 -347.913549 0.235483 BFGS: 9920 05:42:35 -347.922949 0.269170 BFGS: 9921 05:42:38 -347.922960 0.268991 BFGS: 9922 05:42:39 -347.912661 0.246725 BFGS: 9923 05:42:40 -347.913054 0.242448 BFGS: 9924 05:42:41 -347.922429 0.265988 BFGS: 9925 05:42:43 -347.913419 0.237493 BFGS: 9926 05:42:46 -347.922861 0.268899 BFGS: 9927 05:42:48 -347.913505 0.236224 BFGS: 9928 05:42:51 -347.922960 0.269050 BFGS: 9929 05:42:53 -347.913526 0.235876 BFGS: 9930 05:42:55 -347.913538 0.235687 BFGS: 9931 05:42:57 -347.921593 0.257616 BFGS: 9932 05:43:00 -347.922457 0.265219 BFGS: 9933 05:43:03 -347.912948 0.244873 BFGS: 9934 05:43:05 -347.913352 0.238545 BFGS: 9935 05:43:07 -347.921881 0.260176 BFGS: 9936 05:43:11 -347.922713 0.267519 BFGS: 9937 05:43:12 -347.912767 0.247467 BFGS: 9938 05:43:14 -347.913181 0.241117 BFGS: 9939 05:43:17 -347.922139 0.262511 BFGS: 9940 05:43:19 -347.922942 0.269168 BFGS: 9941 05:43:22 -347.912598 0.249765 BFGS: 9942 05:43:24 -347.913023 0.243397 BFGS: 9943 05:43:27 -347.922368 0.264546 BFGS: 9944 05:43:30 -347.913418 0.237460 BFGS: 9945 05:43:33 -347.922838 0.268553 BFGS: 9946 05:43:34 -347.913511 0.236079 BFGS: 9947 05:43:35 -347.922945 0.269201 BFGS: 9948 05:43:36 -347.913534 0.235731 BFGS: 9949 05:43:37 -347.913547 0.235534 BFGS: 9950 05:43:40 -347.921503 0.257246 BFGS: 9951 05:43:43 -347.922416 0.265003 BFGS: 9952 05:43:46 -347.912925 0.244965 BFGS: 9953 05:43:49 -347.913351 0.238492 BFGS: 9954 05:43:52 -347.921810 0.259852 BFGS: 9955 05:43:54 -347.922688 0.267383 BFGS: 9956 05:43:57 -347.912736 0.247645 BFGS: 9957 05:43:58 -347.913171 0.241147 BFGS: 9958 05:44:01 -347.922084 0.262256 BFGS: 9959 05:44:03 -347.922930 0.269160 BFGS: 9960 05:44:05 -347.912560 0.250005 BFGS: 9961 05:44:08 -347.913006 0.243497 BFGS: 9962 05:44:09 -347.922327 0.264354 BFGS: 9963 05:44:12 -347.913420 0.237412 BFGS: 9964 05:44:15 -347.922821 0.268474 BFGS: 9965 05:44:17 -347.913518 0.235997 BFGS: 9966 05:44:17 -347.922934 0.269210 BFGS: 9967 05:44:18 -347.913541 0.235642 BFGS: 9968 05:44:19 -347.922961 0.268975 BFGS: 9969 05:44:21 -347.913547 0.235539 BFGS: 9970 05:44:22 -347.913550 0.235492 BFGS: 9971 05:44:24 -347.921084 0.254191 BFGS: 9972 05:44:25 -347.922267 0.263909 BFGS: 9973 05:44:29 -347.912762 0.247082 BFGS: 9974 05:44:31 -347.913303 0.239123 BFGS: 9975 05:44:33 -347.921515 0.257744 BFGS: 9976 05:44:34 -347.922621 0.266952 BFGS: 9977 05:44:36 -347.912544 0.249906 BFGS: 9978 05:44:37 -347.913085 0.242138 BFGS: 9979 05:44:39 -347.921875 0.260819 BFGS: 9980 05:44:41 -347.922920 0.269121 BFGS: 9981 05:44:42 -347.912347 0.252303 BFGS: 9982 05:44:44 -347.912893 0.244693 BFGS: 9983 05:44:45 -347.922183 0.263377 BFGS: 9984 05:44:46 -347.913397 0.237614 BFGS: 9985 05:44:47 -347.922785 0.268241 BFGS: 9986 05:44:48 -347.913516 0.235986 BFGS: 9987 05:44:49 -347.922921 0.269172 BFGS: 9988 05:44:50 -347.913545 0.235591 BFGS: 9989 05:44:51 -347.922953 0.269204 BFGS: 9990 05:44:53 -347.913552 0.235487 BFGS: 9991 05:44:55 -347.922961 0.269019 BFGS: 9992 05:44:56 -347.913553 0.235454 BFGS: 9993 05:44:58 -347.913554 0.235447 BFGS: 9994 05:44:59 -347.920306 0.254219 BFGS: 9995 05:45:02 -347.921982 0.263526 BFGS: 9996 05:45:03 -347.912452 0.247922 BFGS: 9997 05:45:05 -347.913211 0.239468 BFGS: 9998 05:45:06 -347.920936 0.256827 BFGS: 9999 05:45:08 -347.922482 0.266710 BFGS: 10000 05:45:09 -347.912166 0.251531 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1840714738301836 eV/Angstrom Maximum stress component: 0.005938742431396725 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', 'H', 'H', 'H', 'H', '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', 'O', 'O', 'O', 'O'] basis = [[1. 0.27908774 0.25 ] [0.5 0.77908774 0.25 ] [1. 0.72091226 0.75 ] [0.5 0.22091226 0.75 ] [0.42200948 0.08457819 0.09367568] [0.57799052 0.08457819 0.40632432] [0.92200948 0.58457819 0.09367568] [0.07799052 0.58457819 0.40632432] [0.57799052 0.91542181 0.90632432] [0.42200948 0.91542181 0.59367568] [0.07799052 0.41542181 0.90632432] [0.92200948 0.41542181 0.59367568] [1. 0.83524625 0.25 ] [0.5 0.33524625 0.25 ] [1. 0.16475375 0.75 ] [0.5 0.66475375 0.75 ] [0.34509052 0.75728324 0.95292111] [0.65490948 0.75728324 0.54707889] [0.84509052 0.25728324 0.95292111] [0.15490948 0.25728324 0.54707889] [0.65490948 0.24271676 0.04707889] [0.34509052 0.24271676 0.45292111] [0.15490948 0.74271676 0.04707889] [0.84509052 0.74271676 0.45292111] [0.64504941 0.46321842 0.5615601 ] [0.35495059 0.46321842 0.9384399 ] [0.14504941 0.96321842 0.5615601 ] [0.85495059 0.96321842 0.9384399 ] [0.35495059 0.53678158 0.4384399 ] [0.64504941 0.53678158 0.0615601 ] [0.85495059 0.03678158 0.4384399 ] [0.14504941 0.03678158 0.0615601 ] [0.79447659 0.56094496 0.81126316] [0.20552341 0.56094496 0.68873684] [0.29447659 0.06094496 0.81126316] [0.70552341 0.06094496 0.68873684] [0.20552341 0.43905504 0.18873684] [0.79447659 0.43905504 0.31126316] [0.70552341 0.93905504 0.18873684] [0.29447659 0.93905504 0.31126316] [1. 0.67459971 0.25 ] [0.5 0.17459971 0.25 ] [1. 0.32540029 0.75 ] [0.5 0.82540029 0.75 ] [0.41664079 0.8841086 0.08990713] [0.58335921 0.8841086 0.41009287] [0.91664079 0.3841086 0.08990713] [0.08335921 0.3841086 0.41009287] [0.58335921 0.1158914 0.91009287] [0.41664079 0.1158914 0.58990713] [0.08335921 0.6158914 0.91009287] [0.91664079 0.6158914 0.58990713] [1. 0.08462898 0.25 ] [0.5 0.58462898 0.25 ] [1. 0.91537102 0.75 ] [0.5 0.41537102 0.75 ] [0.85145099 0.69867549 0.94629636] [0.14854901 0.69867549 0.55370364] [0.35145099 0.19867549 0.94629636] [0.64854901 0.19867549 0.55370364] [0.14854901 0.30132451 0.05370364] [0.85145099 0.30132451 0.44629636] [0.64854901 0.80132451 0.05370364] [0.35145099 0.80132451 0.44629636] [0.64292602 0.5817663 0.62591778] [0.35707398 0.5817663 0.87408222] [0.14292602 0.0817663 0.62591778] [0.85707398 0.0817663 0.87408222] [0.35707398 0.4182337 0.37408222] [0.64292602 0.4182337 0.12591778] [0.85707398 0.9182337 0.37408222] [0.14292602 0.9182337 0.12591778]] cellpar = Cell([[10.019364100826795, 2.3734091068288792e-17, 0.46786874596941874], [4.189485717051046e-17, 6.741791584281583, -6.65211923559106e-18], [-6.067976325206771, -2.1073546793214724e-17, 7.321797560679541]]) forces = [[ 4.87224740e-19 7.83952932e-02 -7.73528791e-20] [ 4.87224740e-19 7.83952932e-02 -7.73528791e-20] [-4.87163180e-19 -7.83952932e-02 7.73526083e-20] [-4.87164216e-19 -7.83952932e-02 7.73525600e-20] [ 9.33776678e-02 9.74157981e-03 -6.90093216e-02] [-9.33776678e-02 9.74157981e-03 6.90093216e-02] [ 9.33776678e-02 9.74157981e-03 -6.90093216e-02] [-9.33776678e-02 9.74157981e-03 6.90093216e-02] [-9.33776678e-02 -9.74157981e-03 6.90093216e-02] [ 9.33776678e-02 -9.74157981e-03 -6.90093216e-02] [-9.33776678e-02 -9.74157981e-03 6.90093216e-02] [ 9.33776678e-02 -9.74157981e-03 -6.90093216e-02] [-3.35466764e-20 -5.39713079e-03 5.33087652e-21] [-3.35473987e-20 -5.39713079e-03 5.33044962e-21] [ 3.35383449e-20 5.39713079e-03 -5.32536792e-21] [ 3.35388629e-20 5.39713079e-03 -5.32534373e-21] [-1.16854029e-02 -3.41680439e-03 1.96395043e-02] [ 1.16854029e-02 -3.41680439e-03 -1.96395043e-02] [-1.16854029e-02 -3.41680439e-03 1.96395043e-02] [ 1.16854029e-02 -3.41680439e-03 -1.96395043e-02] [ 1.16854029e-02 3.41680439e-03 -1.96395043e-02] [-1.16854029e-02 3.41680439e-03 1.96395043e-02] [ 1.16854029e-02 3.41680439e-03 -1.96395043e-02] [-1.16854029e-02 3.41680439e-03 1.96395043e-02] [ 7.51769508e-03 -1.15204054e-02 9.67026723e-03] [-7.51769508e-03 -1.15204054e-02 -9.67026723e-03] [ 7.51769508e-03 -1.15204054e-02 9.67026723e-03] [-7.51769508e-03 -1.15204054e-02 -9.67026723e-03] [-7.51769508e-03 1.15204054e-02 -9.67026723e-03] [ 7.51769508e-03 1.15204054e-02 9.67026723e-03] [-7.51769508e-03 1.15204054e-02 -9.67026723e-03] [ 7.51769508e-03 1.15204054e-02 9.67026723e-03] [ 1.06002054e-03 1.68429046e-02 -1.85482521e-02] [-1.06002054e-03 1.68429046e-02 1.85482521e-02] [ 1.06002054e-03 1.68429046e-02 -1.85482521e-02] [-1.06002054e-03 1.68429046e-02 1.85482521e-02] [-1.06002054e-03 -1.68429046e-02 1.85482521e-02] [ 1.06002054e-03 -1.68429046e-02 -1.85482521e-02] [-1.06002054e-03 -1.68429046e-02 1.85482521e-02] [ 1.06002054e-03 -1.68429046e-02 -1.85482521e-02] [-4.60122237e-19 -7.40436519e-02 7.30587997e-20] [-4.60121923e-19 -7.40436519e-02 7.30584212e-20] [ 4.60122237e-19 7.40436519e-02 -7.30587997e-20] [ 4.60121719e-19 7.40436519e-02 -7.30588239e-20] [ 5.04384077e-02 1.15844272e-01 -3.63110327e-02] [-5.04384077e-02 1.15844272e-01 3.63110327e-02] [ 5.04384077e-02 1.15844272e-01 -3.63110327e-02] [-5.04384077e-02 1.15844272e-01 3.63110327e-02] [-5.04384077e-02 -1.15844272e-01 3.63110327e-02] [ 5.04384077e-02 -1.15844272e-01 -3.63110327e-02] [-5.04384077e-02 -1.15844272e-01 3.63110327e-02] [ 5.04384077e-02 -1.15844272e-01 -3.63110327e-02] [-5.99550127e-19 -9.64684855e-02 9.51841978e-20] [-5.99549813e-19 -9.64684855e-02 9.51838193e-20] [ 5.99475014e-19 9.64684855e-02 -9.51853463e-20] [ 5.99474691e-19 9.64684855e-02 -9.51853614e-20] [ 5.25567025e-02 -1.84071474e-01 1.64528743e-01] [-5.25567025e-02 -1.84071474e-01 -1.64528743e-01] [ 5.25567025e-02 -1.84071474e-01 1.64528743e-01] [-5.25567025e-02 -1.84071474e-01 -1.64528743e-01] [-5.25567025e-02 1.84071474e-01 -1.64528743e-01] [ 5.25567025e-02 1.84071474e-01 1.64528743e-01] [-5.25567025e-02 1.84071474e-01 -1.64528743e-01] [ 5.25567025e-02 1.84071474e-01 1.64528743e-01] [-1.63573457e-02 6.50367741e-03 2.04152117e-02] [ 1.63573457e-02 6.50367741e-03 -2.04152117e-02] [-1.63573457e-02 6.50367741e-03 2.04152117e-02] [ 1.63573457e-02 6.50367741e-03 -2.04152117e-02] [ 1.63573457e-02 -6.50367741e-03 -2.04152117e-02] [-1.63573457e-02 -6.50367741e-03 2.04152117e-02] [ 1.63573457e-02 -6.50367741e-03 -2.04152117e-02] [-1.63573457e-02 -6.50367741e-03 2.04152117e-02]] stress = [-1.48298225e-03 4.55796620e-03 5.93874243e-03 1.03057812e-18 -1.41972770e-03 1.87771976e-20] energy per atom = -4.773332417054798 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0