element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:11:01 -1221.794346 3.286712 BFGS: 1 16:11:02 -1223.286050 2.340656 BFGS: 2 16:11:03 -1224.809192 0.559259 BFGS: 3 16:11:03 -1225.064794 0.449018 BFGS: 4 16:11:04 -1225.259117 0.262135 BFGS: 5 16:11:04 -1225.388376 0.173291 BFGS: 6 16:11:05 -1225.414267 0.205876 BFGS: 7 16:11:07 -1225.450235 0.205443 BFGS: 8 16:11:08 -1225.485728 0.116369 BFGS: 9 16:11:10 -1225.502630 0.074326 BFGS: 10 16:11:11 -1225.511722 0.061255 BFGS: 11 16:11:12 -1225.516088 0.053145 BFGS: 12 16:11:13 -1225.518897 0.046958 BFGS: 13 16:11:14 -1225.520963 0.043603 BFGS: 14 16:11:15 -1225.522798 0.042962 BFGS: 15 16:11:16 -1225.524152 0.043771 BFGS: 16 16:11:16 -1225.524793 0.044669 BFGS: 17 16:11:17 -1225.525031 0.044812 BFGS: 18 16:11:19 -1225.525230 0.044627 BFGS: 19 16:11:21 -1225.525649 0.044060 BFGS: 20 16:11:22 -1225.526581 0.042818 BFGS: 21 16:11:23 -1225.528688 0.048621 BFGS: 22 16:11:25 -1225.531963 0.063331 BFGS: 23 16:11:27 -1225.535512 0.069159 BFGS: 24 16:11:28 -1225.539301 0.069873 BFGS: 25 16:11:30 -1225.543198 0.067521 BFGS: 26 16:11:31 -1225.547079 0.063289 BFGS: 27 16:11:31 -1225.550842 0.057884 BFGS: 28 16:11:33 -1225.554404 0.051732 BFGS: 29 16:11:34 -1225.557700 0.045721 BFGS: 30 16:11:35 -1225.560673 0.040207 BFGS: 31 16:11:36 -1225.563274 0.035686 BFGS: 32 16:11:36 -1225.565455 0.036018 BFGS: 33 16:11:37 -1225.567168 0.036240 BFGS: 34 16:11:38 -1225.568355 0.036316 BFGS: 35 16:11:39 -1225.568927 0.036141 BFGS: 36 16:11:40 -1225.569049 0.035886 BFGS: 37 16:11:41 -1225.569266 0.035063 BFGS: 38 16:11:41 -1225.569316 0.034834 BFGS: 39 16:11:41 -1225.569410 0.034541 BFGS: 40 16:11:42 -1225.569594 0.034179 BFGS: 41 16:11:43 -1225.570089 0.033521 BFGS: 42 16:11:44 -1225.571265 0.032858 BFGS: 43 16:11:45 -1225.572502 0.042442 BFGS: 44 16:11:46 -1225.573786 0.048890 BFGS: 45 16:11:46 -1225.575124 0.053708 BFGS: 46 16:11:47 -1225.576508 0.057517 BFGS: 47 16:11:48 -1225.577928 0.060636 BFGS: 48 16:11:49 -1225.579376 0.063254 BFGS: 49 16:11:49 -1225.580846 0.065493 BFGS: 50 16:11:51 -1225.582333 0.067438 BFGS: 51 16:11:51 -1225.583835 0.069150 BFGS: 52 16:11:51 -1225.585348 0.070674 BFGS: 53 16:11:52 -1225.586871 0.072044 BFGS: 54 16:11:52 -1225.588402 0.073288 BFGS: 55 16:11:53 -1225.589939 0.074425 BFGS: 56 16:11:53 -1225.591483 0.075471 BFGS: 57 16:11:53 -1225.593031 0.076440 BFGS: 58 16:11:54 -1225.594584 0.077341 BFGS: 59 16:11:55 -1225.596142 0.078183 BFGS: 60 16:11:55 -1225.597702 0.078972 BFGS: 61 16:11:56 -1225.599267 0.079714 BFGS: 62 16:11:56 -1225.600834 0.080413 BFGS: 63 16:11:57 -1225.602404 0.081074 BFGS: 64 16:11:58 -1225.603977 0.081698 BFGS: 65 16:11:58 -1225.605552 0.082290 BFGS: 66 16:11:59 -1225.607130 0.082851 BFGS: 67 16:11:59 -1225.608710 0.083386 BFGS: 68 16:12:00 -1225.610292 0.083899 BFGS: 69 16:12:00 -1225.611876 0.084385 BFGS: 70 16:12:01 -1225.613461 0.084848 BFGS: 71 16:12:01 -1225.615048 0.085288 BFGS: 72 16:12:02 -1225.616637 0.085706 BFGS: 73 16:12:02 -1225.618228 0.086104 BFGS: 74 16:12:03 -1225.619819 0.086482 BFGS: 75 16:12:03 -1225.621412 0.086841 BFGS: 76 16:12:03 -1225.623006 0.087182 BFGS: 77 16:12:04 -1225.624601 0.087504 BFGS: 78 16:12:05 -1225.626197 0.087810 BFGS: 79 16:12:05 -1225.627794 0.088099 BFGS: 80 16:12:06 -1225.629392 0.088372 BFGS: 81 16:12:06 -1225.630990 0.088629 BFGS: 82 16:12:08 -1225.632588 0.088872 BFGS: 83 16:12:10 -1225.634187 0.089104 BFGS: 84 16:12:11 -1225.635786 0.089326 BFGS: 85 16:12:12 -1225.637385 0.089537 BFGS: 86 16:12:12 -1225.638985 0.089738 BFGS: 87 16:12:13 -1225.640584 0.089931 BFGS: 88 16:12:14 -1225.642184 0.090113 BFGS: 89 16:12:14 -1225.643784 0.090285 BFGS: 90 16:12:15 -1225.645384 0.090448 BFGS: 91 16:12:15 -1225.646984 0.090602 BFGS: 92 16:12:15 -1225.648584 0.090746 BFGS: 93 16:12:16 -1225.650184 0.090881 BFGS: 94 16:12:17 -1225.651783 0.091006 BFGS: 95 16:12:18 -1225.653383 0.091121 BFGS: 96 16:12:18 -1225.654982 0.091226 BFGS: 97 16:12:19 -1225.656581 0.091322 BFGS: 98 16:12:20 -1225.658179 0.091409 BFGS: 99 16:12:20 -1225.659777 0.091486 BFGS: 100 16:12:21 -1225.661374 0.091554 BFGS: 101 16:12:21 -1225.662970 0.091612 BFGS: 102 16:12:21 -1225.664566 0.091662 BFGS: 103 16:12:21 -1225.666160 0.091702 BFGS: 104 16:12:22 -1225.667753 0.091733 BFGS: 105 16:12:22 -1225.669345 0.091757 BFGS: 106 16:12:22 -1225.670936 0.091776 BFGS: 107 16:12:22 -1225.672525 0.091787 BFGS: 108 16:12:23 -1225.674113 0.091791 BFGS: 109 16:12:24 -1225.675700 0.091788 BFGS: 110 16:12:24 -1225.677285 0.091778 BFGS: 111 16:12:24 -1225.678868 0.091762 BFGS: 112 16:12:25 -1225.680450 0.091739 BFGS: 113 16:12:26 -1225.682030 0.091710 BFGS: 114 16:12:26 -1225.683608 0.091674 BFGS: 115 16:12:27 -1225.685184 0.091631 BFGS: 116 16:12:27 -1225.686758 0.091581 BFGS: 117 16:12:27 -1225.688330 0.091523 BFGS: 118 16:12:28 -1225.689900 0.091459 BFGS: 119 16:12:28 -1225.691468 0.091387 BFGS: 120 16:12:29 -1225.693034 0.091308 BFGS: 121 16:12:29 -1225.694597 0.091223 BFGS: 122 16:12:29 -1225.696158 0.091132 BFGS: 123 16:12:30 -1225.697716 0.091034 BFGS: 124 16:12:30 -1225.699271 0.090931 BFGS: 125 16:12:31 -1225.700823 0.090822 BFGS: 126 16:12:31 -1225.702373 0.090707 BFGS: 127 16:12:32 -1225.703920 0.090585 BFGS: 128 16:12:32 -1225.705464 0.090456 BFGS: 129 16:12:33 -1225.707004 0.090321 BFGS: 130 16:12:33 -1225.708542 0.090179 BFGS: 131 16:12:34 -1225.710076 0.090030 BFGS: 132 16:12:34 -1225.711607 0.089875 BFGS: 133 16:12:35 -1225.713134 0.089712 BFGS: 134 16:12:35 -1225.714658 0.089543 BFGS: 135 16:12:36 -1225.716179 0.089366 BFGS: 136 16:12:36 -1225.717695 0.089183 BFGS: 137 16:12:36 -1225.719207 0.088993 BFGS: 138 16:12:37 -1225.720716 0.088795 BFGS: 139 16:12:37 -1225.722220 0.088591 BFGS: 140 16:12:38 -1225.723721 0.088380 BFGS: 141 16:12:38 -1225.725216 0.088164 BFGS: 142 16:12:38 -1225.726708 0.087941 BFGS: 143 16:12:39 -1225.728195 0.087712 BFGS: 144 16:12:39 -1225.729677 0.087475 BFGS: 145 16:12:40 -1225.731155 0.087233 BFGS: 146 16:12:40 -1225.732628 0.086983 BFGS: 147 16:12:41 -1225.734096 0.086726 BFGS: 148 16:12:41 -1225.735558 0.086462 BFGS: 149 16:12:42 -1225.737016 0.086190 BFGS: 150 16:12:42 -1225.738469 0.085912 BFGS: 151 16:12:43 -1225.739916 0.085626 BFGS: 152 16:12:43 -1225.741357 0.085333 BFGS: 153 16:12:44 -1225.742794 0.085032 BFGS: 154 16:12:44 -1225.744224 0.084724 BFGS: 155 16:12:45 -1225.745648 0.084408 BFGS: 156 16:12:45 -1225.747067 0.084085 BFGS: 157 16:12:46 -1225.748479 0.083754 BFGS: 158 16:12:48 -1225.749885 0.083415 BFGS: 159 16:12:48 -1225.751285 0.083068 BFGS: 160 16:12:49 -1225.752678 0.082713 BFGS: 161 16:12:50 -1225.754065 0.082351 BFGS: 162 16:12:52 -1225.755445 0.081980 BFGS: 163 16:12:52 -1225.756818 0.081602 BFGS: 164 16:12:53 -1225.758184 0.081216 BFGS: 165 16:12:54 -1225.759543 0.080824 BFGS: 166 16:12:54 -1225.760894 0.080424 BFGS: 167 16:12:55 -1225.762239 0.080017 BFGS: 168 16:12:56 -1225.763576 0.079601 BFGS: 169 16:12:56 -1225.764905 0.079178 BFGS: 170 16:12:57 -1225.766226 0.078747 BFGS: 171 16:12:57 -1225.767540 0.078307 BFGS: 172 16:12:58 -1225.768846 0.077860 BFGS: 173 16:12:58 -1225.770143 0.077404 BFGS: 174 16:13:00 -1225.771432 0.076940 BFGS: 175 16:13:00 -1225.772713 0.076467 BFGS: 176 16:13:01 -1225.773985 0.075986 BFGS: 177 16:13:01 -1225.775248 0.075497 BFGS: 178 16:13:01 -1225.776503 0.075000 BFGS: 179 16:13:02 -1225.777749 0.074494 BFGS: 180 16:13:02 -1225.778985 0.073981 BFGS: 181 16:13:03 -1225.780212 0.073460 BFGS: 182 16:13:03 -1225.781430 0.072930 BFGS: 183 16:13:03 -1225.782638 0.072392 BFGS: 184 16:13:04 -1225.783837 0.071846 BFGS: 185 16:13:05 -1225.785026 0.071292 BFGS: 186 16:13:05 -1225.786205 0.070730 BFGS: 187 16:13:05 -1225.787373 0.070160 BFGS: 188 16:13:06 -1225.788532 0.069581 BFGS: 189 16:13:06 -1225.789680 0.068994 BFGS: 190 16:13:07 -1225.790818 0.068399 BFGS: 191 16:13:07 -1225.791945 0.067795 BFGS: 192 16:13:08 -1225.793061 0.067181 BFGS: 193 16:13:08 -1225.794167 0.066559 BFGS: 194 16:13:09 -1225.795261 0.065927 BFGS: 195 16:13:09 -1225.796344 0.065286 BFGS: 196 16:13:09 -1225.797415 0.064636 BFGS: 197 16:13:10 -1225.798475 0.063975 BFGS: 198 16:13:10 -1225.799524 0.063305 BFGS: 199 16:13:11 -1225.800560 0.062625 BFGS: 200 16:13:12 -1225.801584 0.061935 BFGS: 201 16:13:12 -1225.802596 0.061234 BFGS: 202 16:13:13 -1225.803595 0.060523 BFGS: 203 16:13:13 -1225.804582 0.059802 BFGS: 204 16:13:14 -1225.805556 0.059071 BFGS: 205 16:13:14 -1225.806518 0.058330 BFGS: 206 16:13:14 -1225.807465 0.057579 BFGS: 207 16:13:14 -1225.808400 0.056817 BFGS: 208 16:13:14 -1225.809321 0.056044 BFGS: 209 16:13:16 -1225.810229 0.055261 BFGS: 210 16:13:16 -1225.811122 0.054467 BFGS: 211 16:13:16 -1225.812002 0.053662 BFGS: 212 16:13:16 -1225.812867 0.052845 BFGS: 213 16:13:16 -1225.813718 0.052016 BFGS: 214 16:13:16 -1225.814554 0.051176 BFGS: 215 16:13:17 -1225.815375 0.050323 BFGS: 216 16:13:17 -1225.816182 0.049457 BFGS: 217 16:13:19 -1225.816972 0.048579 BFGS: 218 16:13:21 -1225.817748 0.047693 BFGS: 219 16:13:21 -1225.818508 0.046796 BFGS: 220 16:13:22 -1225.819252 0.045887 BFGS: 221 16:13:22 -1225.819980 0.044965 BFGS: 222 16:13:22 -1225.820692 0.044032 BFGS: 223 16:13:23 -1225.821387 0.043087 BFGS: 224 16:13:23 -1225.822066 0.042129 BFGS: 225 16:13:23 -1225.822728 0.041158 BFGS: 226 16:13:24 -1225.823373 0.040174 BFGS: 227 16:13:24 -1225.824000 0.039175 BFGS: 228 16:13:24 -1225.824611 0.038163 BFGS: 229 16:13:26 -1225.825203 0.037135 BFGS: 230 16:13:26 -1225.825778 0.036093 BFGS: 231 16:13:26 -1225.826334 0.035037 BFGS: 232 16:13:27 -1225.826872 0.033965 BFGS: 233 16:13:27 -1225.827391 0.032877 BFGS: 234 16:13:28 -1225.827892 0.031773 BFGS: 235 16:13:28 -1225.828373 0.030651 BFGS: 236 16:13:28 -1225.828834 0.029510 BFGS: 237 16:13:28 -1225.829276 0.028351 BFGS: 238 16:13:29 -1225.829698 0.027171 BFGS: 239 16:13:29 -1225.830099 0.025971 BFGS: 240 16:13:29 -1225.830479 0.024749 BFGS: 241 16:13:30 -1225.830838 0.023504 BFGS: 242 16:13:30 -1225.831176 0.022234 BFGS: 243 16:13:31 -1225.831492 0.020938 BFGS: 244 16:13:31 -1225.831785 0.019615 BFGS: 245 16:13:32 -1225.832056 0.018261 BFGS: 246 16:13:32 -1225.832304 0.016875 BFGS: 247 16:13:33 -1225.832528 0.015453 BFGS: 248 16:13:33 -1225.832728 0.013991 BFGS: 249 16:13:33 -1225.832904 0.012483 BFGS: 250 16:13:34 -1225.833054 0.010921 BFGS: 251 16:13:35 -1225.833179 0.009295 BFGS: 252 16:13:35 -1225.833277 0.007585 BFGS: 253 16:13:36 -1225.833348 0.005758 BFGS: 254 16:13:36 -1225.833392 0.003975 BFGS: 255 16:13:36 -1225.833409 0.003351 BFGS: 256 16:13:36 -1225.833427 0.002748 BFGS: 257 16:13:37 -1225.833468 0.001399 BFGS: 258 16:13:37 -1225.833500 0.001373 BFGS: 259 16:13:37 -1225.833514 0.000899 BFGS: 260 16:13:39 -1225.833515 0.000327 BFGS: 261 16:13:39 -1225.833516 0.000152 BFGS: 262 16:13:39 -1225.833516 0.000095 BFGS: 263 16:13:39 -1225.833516 0.000028 BFGS: 264 16:13:40 -1225.833516 0.000007 BFGS: 265 16:13:40 -1225.833516 0.000002 BFGS: 266 16:13:41 -1225.833516 0.000001 BFGS: 267 16:13:41 -1225.833516 0.000000 BFGS: 268 16:13:41 -1225.833516 0.000000 BFGS: 269 16:13:41 -1225.833516 0.000000 BFGS: 270 16:13:41 -1225.833516 0.000000 BFGS: 271 16:13:42 -1225.833516 0.000000 Minimization converged after 271 steps. Maximum force component: 3.2942667162163505e-09 eV/Angstrom Maximum stress component: 5.576807627277306e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.10503938 0.89496062 0.14304765] [0.10503938 0.21007876 0.14304765] [0.78992124 0.89496062 0.14304765] [0.89496062 0.10503938 0.85695235] [0.21007876 0.10503938 0.85695235] [0.89496062 0.78992124 0.85695235] [0.77170605 0.22829395 0.47638099] [0.77170605 0.5434121 0.47638099] [0.4565879 0.22829395 0.47638099] [0.56162728 0.43837272 0.19028568] [0.87674543 0.43837272 0.19028568] [0.56162728 0.12325457 0.19028568] [0.43837272 0.56162728 0.80971432] [0.43837272 0.87674543 0.80971432] [0.12325457 0.56162728 0.80971432] [0.22829395 0.77170605 0.52361901] [0.5434121 0.77170605 0.52361901] [0.22829395 0.4565879 0.52361901] [0.14427036 0.85572964 0.0920103 ] [0.14427036 0.28854071 0.0920103 ] [0.71145929 0.85572964 0.0920103 ] [0.85572964 0.14427036 0.9079897 ] [0.28854071 0.14427036 0.9079897 ] [0.85572964 0.71145929 0.9079897 ] [0.81093702 0.18906298 0.42534363] [0.81093702 0.62187404 0.42534363] [0.37812596 0.18906298 0.42534363] [0.52239631 0.47760369 0.24132304] [0.95520738 0.47760369 0.24132304] [0.52239631 0.04479262 0.24132304] [0.47760369 0.52239631 0.75867696] [0.47760369 0.95520738 0.75867696] [0.04479262 0.52239631 0.75867696] [0.18906298 0.81093702 0.57465637] [0.62187404 0.81093702 0.57465637] [0.18906298 0.37812596 0.57465637] [0.69810726 0.12746033 0.15472735] [0.87253967 0.57064692 0.15472735] [0.42935308 0.30189274 0.15472735] [0.12746033 0.69810726 0.84527265] [0.57064692 0.87253967 0.84527265] [0.30189274 0.42935308 0.84527265] [0.36477392 0.46079367 0.48806069] [0.53920633 0.90398026 0.48806069] [0.09601974 0.63522608 0.48806069] [0.794127 0.03144059 0.17860598] [0.23731359 0.205873 0.17860598] [0.96855941 0.76268641 0.17860598] [0.03144059 0.794127 0.82139402] [0.205873 0.23731359 0.82139402] [0.76268641 0.96855941 0.82139402] [0.46079367 0.36477392 0.51193931] [0.90398026 0.53920633 0.51193931] [0.63522608 0.09601974 0.51193931] [0.30189274 0.87253967 0.84527265] [0.12746033 0.42935308 0.84527265] [0.57064692 0.69810726 0.84527265] [0.87253967 0.30189274 0.15472735] [0.42935308 0.12746033 0.15472735] [0.69810726 0.57064692 0.15472735] [0.96855941 0.205873 0.17860598] [0.794127 0.76268641 0.17860598] [0.23731359 0.03144059 0.17860598] [0.53920633 0.63522608 0.48806069] [0.09601974 0.46079367 0.48806069] [0.36477392 0.90398026 0.48806069] [0.63522608 0.53920633 0.51193931] [0.46079367 0.09601974 0.51193931] [0.90398026 0.36477392 0.51193931] [0.205873 0.96855941 0.82139402] [0.76268641 0.794127 0.82139402] [0.03144059 0.23731359 0.82139402] [0.60950373 0.06146268 0.10137022] [0.93853732 0.54804105 0.10137022] [0.45195895 0.39049627 0.10137022] [0.06146268 0.60950373 0.89862978] [0.54804105 0.93853732 0.89862978] [0.39049627 0.45195895 0.89862978] [0.2761704 0.39479601 0.43470355] [0.60520399 0.88137438 0.43470355] [0.11862562 0.7238296 0.43470355] [0.72812935 0.94283706 0.23196311] [0.21470772 0.27187065 0.23196311] [0.05716294 0.78529228 0.23196311] [0.94283706 0.72812935 0.76803689] [0.27187065 0.21470772 0.76803689] [0.78529228 0.05716294 0.76803689] [0.39479601 0.2761704 0.56529645] [0.88137438 0.60520399 0.56529645] [0.7238296 0.11862562 0.56529645] [0.39049627 0.93853732 0.89862978] [0.06146268 0.45195895 0.89862978] [0.54804105 0.60950373 0.89862978] [0.93853732 0.39049627 0.10137022] [0.45195895 0.06146268 0.10137022] [0.60950373 0.54804105 0.10137022] [0.05716294 0.27187065 0.23196311] [0.72812935 0.78529228 0.23196311] [0.21470772 0.94283706 0.23196311] [0.60520399 0.7238296 0.43470355] [0.11862562 0.39479601 0.43470355] [0.2761704 0.88137438 0.43470355] [0.7238296 0.60520399 0.56529645] [0.39479601 0.11862562 0.56529645] [0.88137438 0.2761704 0.56529645] [0.27187065 0.05716294 0.76803689] [0.78529228 0.72812935 0.76803689] [0.94283706 0.21470772 0.76803689] [0.62643336 0.68535448 0.07108939] [0.31464552 0.94107888 0.07108939] [0.05892112 0.37356664 0.07108939] [0.68535448 0.62643336 0.92891061] [0.94107888 0.31464552 0.92891061] [0.37356664 0.05892112 0.92891061] [0.29310003 0.01868781 0.40442273] [0.98131219 0.27441222 0.40442273] [0.72558778 0.70689997 0.40442273] [0.35202115 0.9597667 0.26224394] [0.60774555 0.64797885 0.26224394] [0.0402333 0.39225445 0.26224394] [0.9597667 0.35202115 0.73775606] [0.64797885 0.60774555 0.73775606] [0.39225445 0.0402333 0.73775606] [0.01868781 0.29310003 0.59557727] [0.27441222 0.98131219 0.59557727] [0.70689997 0.72558778 0.59557727] [0.37356664 0.31464552 0.92891061] [0.68535448 0.05892112 0.92891061] [0.94107888 0.62643336 0.92891061] [0.31464552 0.37356664 0.07108939] [0.05892112 0.68535448 0.07108939] [0.62643336 0.94107888 0.07108939] [0.0402333 0.64797885 0.26224394] [0.35202115 0.39225445 0.26224394] [0.60774555 0.9597667 0.26224394] [0.98131219 0.70689997 0.40442273] [0.72558778 0.01868781 0.40442273] [0.29310003 0.27441222 0.40442273] [0.70689997 0.98131219 0.59557727] [0.01868781 0.72558778 0.59557727] [0.27441222 0.29310003 0.59557727] [0.64797885 0.0402333 0.73775606] [0.39225445 0.35202115 0.73775606] [0.9597667 0.60774555 0.73775606] [0.48817838 0.82318655 0.03690338] [0.17681345 0.66499183 0.03690338] [0.33500817 0.51182162 0.03690338] [0.82318655 0.48817838 0.96309662] [0.66499183 0.17681345 0.96309662] [0.51182162 0.33500817 0.96309662] [0.15484505 0.15651988 0.37023672] [0.84348012 0.99832517 0.37023672] [0.00167483 0.84515495 0.37023672] [0.48985321 0.82151171 0.29642995] [0.3316585 0.51014679 0.29642995] [0.17848829 0.6683415 0.29642995] [0.82151171 0.48985321 0.70357005] [0.51014679 0.3316585 0.70357005] [0.6683415 0.17848829 0.70357005] [0.15651988 0.15484505 0.62976328] [0.99832517 0.84348012 0.62976328] [0.84515495 0.00167483 0.62976328] [0.51182162 0.17681345 0.96309662] [0.82318655 0.33500817 0.96309662] [0.66499183 0.48817838 0.96309662] [0.17681345 0.51182162 0.03690338] [0.33500817 0.82318655 0.03690338] [0.48817838 0.66499183 0.03690338] [0.17848829 0.51014679 0.29642995] [0.48985321 0.6683415 0.29642995] [0.3316585 0.82151171 0.29642995] [0.84348012 0.84515495 0.37023672] [0.00167483 0.15651988 0.37023672] [0.15484505 0.99832517 0.37023672] [0.84515495 0.84348012 0.62976328] [0.15651988 0.00167483 0.62976328] [0.99832517 0.15484505 0.62976328] [0.51014679 0.17848829 0.70357005] [0.6683415 0.48985321 0.70357005] [0.82151171 0.3316585 0.70357005]] cellpar = Cell([[9.191812543171777, 3.894913382768521e-18, 4.728752964510688e-36], [-4.595906271585888, 7.960343169211209, 1.0276918836236716e-35], [1.4522479236323944e-35, 4.0932132229486183e-35, 24.676708522677416]]) forces = [[ 1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [-1.13593106e-25 1.76559612e-09 -1.42821461e-09] [-1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [-1.52905110e-09 8.82798062e-10 1.42821461e-09] [ 1.52905110e-09 8.82798062e-10 1.42821461e-09] [ 1.13593106e-25 -1.76559612e-09 1.42821461e-09] [ 1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [-1.13593106e-25 1.76559612e-09 -1.42821461e-09] [-1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [-1.52905110e-09 8.82798062e-10 1.42821461e-09] [ 1.52905110e-09 8.82798062e-10 1.42821461e-09] [-2.12003439e-25 -1.76559612e-09 1.42821461e-09] [ 1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [ 9.32020468e-26 1.76559612e-09 -1.42821461e-09] [-1.52905110e-09 -8.82798062e-10 -1.42821461e-09] [-1.52905110e-09 8.82798062e-10 1.42821461e-09] [ 1.52905110e-09 8.82798062e-10 1.42821461e-09] [ 1.13593106e-25 -1.76559612e-09 1.42821461e-09] [-1.83855890e-09 1.06149248e-09 -5.97856039e-10] [-4.68787486e-25 -2.12298495e-09 -5.97856039e-10] [ 1.83855890e-09 1.06149248e-09 -5.97856039e-10] [ 1.83855890e-09 -1.06149248e-09 5.97856039e-10] [-1.83855890e-09 -1.06149248e-09 5.97856039e-10] [ 5.51971802e-26 2.12298495e-09 5.97856039e-10] [-1.83855890e-09 1.06149248e-09 -5.97856039e-10] [-2.43895480e-26 -2.12298495e-09 -5.97856039e-10] [ 1.83855890e-09 1.06149248e-09 -5.97856039e-10] [ 1.83855890e-09 -1.06149248e-09 5.97856039e-10] [-1.83855890e-09 -1.06149248e-09 5.97856039e-10] [ 4.68787486e-25 2.12298495e-09 5.97856039e-10] [-1.83855890e-09 1.06149248e-09 -5.97856039e-10] [-2.92799965e-25 -2.12298495e-09 -5.97856039e-10] [ 1.83855890e-09 1.06149248e-09 -5.97856039e-10] [ 1.83855890e-09 -1.06149248e-09 5.97856039e-10] [-1.83855890e-09 -1.06149248e-09 5.97856039e-10] [-1.82405605e-25 2.12298495e-09 5.97856039e-10] [ 2.61164001e-09 2.06504024e-09 2.71773867e-09] [-3.09419732e-09 1.22922647e-09 2.71773867e-09] [ 4.82557304e-10 -3.29426672e-09 2.71773867e-09] [ 4.82557304e-10 3.29426672e-09 -2.71773867e-09] [ 2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [-3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [ 2.61164001e-09 2.06504024e-09 2.71773867e-09] [-3.09419732e-09 1.22922647e-09 2.71773867e-09] [ 4.82557304e-10 -3.29426672e-09 2.71773867e-09] [ 4.82557304e-10 3.29426672e-09 -2.71773867e-09] [ 2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [-3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [ 2.61164001e-09 2.06504024e-09 2.71773867e-09] [-3.09419732e-09 1.22922647e-09 2.71773867e-09] [ 4.82557304e-10 -3.29426672e-09 2.71773867e-09] [ 4.82557304e-10 3.29426672e-09 -2.71773867e-09] [ 2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [-3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [-2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [ 3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [-4.82557304e-10 3.29426672e-09 -2.71773867e-09] [-4.82557304e-10 -3.29426672e-09 2.71773867e-09] [-2.61164001e-09 2.06504024e-09 2.71773867e-09] [ 3.09419732e-09 1.22922647e-09 2.71773867e-09] [-2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [ 3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [-4.82557304e-10 3.29426672e-09 -2.71773867e-09] [-4.82557304e-10 -3.29426672e-09 2.71773867e-09] [-2.61164001e-09 2.06504024e-09 2.71773867e-09] [ 3.09419732e-09 1.22922647e-09 2.71773867e-09] [-2.61164001e-09 -2.06504024e-09 -2.71773867e-09] [ 3.09419732e-09 -1.22922647e-09 -2.71773867e-09] [-4.82557304e-10 3.29426672e-09 -2.71773867e-09] [-4.82557304e-10 -3.29426672e-09 2.71773867e-09] [-2.61164001e-09 2.06504024e-09 2.71773867e-09] [ 3.09419732e-09 1.22922647e-09 2.71773867e-09] [ 8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [ 2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 8.79641024e-10 7.93134727e-10 1.10767039e-09] [ 2.47054310e-10 -1.15835884e-09 1.10767039e-09] [ 8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [ 2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 8.79641024e-10 7.93134727e-10 1.10767039e-09] [ 2.47054310e-10 -1.15835884e-09 1.10767039e-09] [ 8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [ 2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 8.79641024e-10 7.93134727e-10 1.10767039e-09] [ 2.47054310e-10 -1.15835884e-09 1.10767039e-09] [-8.79641024e-10 7.93134727e-10 1.10767039e-09] [-2.47054310e-10 -1.15835884e-09 1.10767039e-09] [ 1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [-2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-8.79641024e-10 7.93134727e-10 1.10767039e-09] [-2.47054310e-10 -1.15835884e-09 1.10767039e-09] [ 1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [-2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-8.79641024e-10 7.93134727e-10 1.10767039e-09] [-2.47054310e-10 -1.15835884e-09 1.10767039e-09] [ 1.12669533e-09 3.65224110e-10 1.10767039e-09] [ 1.12669533e-09 -3.65224110e-10 -1.10767039e-09] [-8.79641024e-10 -7.93134727e-10 -1.10767039e-09] [-2.47054310e-10 1.15835884e-09 -1.10767039e-09] [-1.22560071e-09 1.14174104e-09 7.95292102e-10] [-3.75976390e-10 -1.63227187e-09 7.95292102e-10] [ 1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [-3.75976390e-10 1.63227187e-09 -7.95292102e-10] [-1.22560071e-09 1.14174104e-09 7.95292102e-10] [-3.75976390e-10 -1.63227187e-09 7.95292102e-10] [ 1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [-3.75976390e-10 1.63227187e-09 -7.95292102e-10] [-1.22560071e-09 1.14174104e-09 7.95292102e-10] [-3.75976390e-10 -1.63227187e-09 7.95292102e-10] [ 1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [-3.75976390e-10 1.63227187e-09 -7.95292102e-10] [ 1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [ 3.75976390e-10 1.63227187e-09 -7.95292102e-10] [-1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.22560071e-09 1.14174104e-09 7.95292102e-10] [ 3.75976390e-10 -1.63227187e-09 7.95292102e-10] [ 1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [ 3.75976390e-10 1.63227187e-09 -7.95292102e-10] [-1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.22560071e-09 1.14174104e-09 7.95292102e-10] [ 3.75976390e-10 -1.63227187e-09 7.95292102e-10] [ 1.22560071e-09 -1.14174104e-09 -7.95292102e-10] [ 3.75976390e-10 1.63227187e-09 -7.95292102e-10] [-1.60157710e-09 -4.90530831e-10 -7.95292102e-10] [-1.60157710e-09 4.90530831e-10 7.95292102e-10] [ 1.22560071e-09 1.14174104e-09 7.95292102e-10] [ 3.75976390e-10 -1.63227187e-09 7.95292102e-10] [-2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [ 3.41939349e-10 -1.36578557e-10 -3.29572921e-10] [-5.26891746e-11 3.64417441e-10 -3.29572921e-10] [-5.26891746e-11 -3.64417441e-10 3.29572921e-10] [-2.89250174e-10 2.27838884e-10 3.29572921e-10] [ 3.41939349e-10 1.36578557e-10 3.29572921e-10] [-2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [ 3.41939349e-10 -1.36578557e-10 -3.29572921e-10] [-5.26891746e-11 3.64417441e-10 -3.29572921e-10] [-5.26891746e-11 -3.64417441e-10 3.29572921e-10] [-2.89250174e-10 2.27838884e-10 3.29572921e-10] [ 3.41939349e-10 1.36578557e-10 3.29572921e-10] [-2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [ 3.41939349e-10 -1.36578557e-10 -3.29572921e-10] [-5.26891746e-11 3.64417441e-10 -3.29572921e-10] [-5.26891746e-11 -3.64417441e-10 3.29572921e-10] [-2.89250174e-10 2.27838884e-10 3.29572921e-10] [ 3.41939349e-10 1.36578557e-10 3.29572921e-10] [ 2.89250174e-10 2.27838884e-10 3.29572921e-10] [-3.41939349e-10 1.36578557e-10 3.29572921e-10] [ 5.26891746e-11 -3.64417441e-10 3.29572921e-10] [ 5.26891746e-11 3.64417441e-10 -3.29572921e-10] [ 2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [-3.41939349e-10 -1.36578557e-10 -3.29572921e-10] [ 2.89250174e-10 2.27838884e-10 3.29572921e-10] [-3.41939349e-10 1.36578557e-10 3.29572921e-10] [ 5.26891746e-11 -3.64417441e-10 3.29572921e-10] [ 5.26891746e-11 3.64417441e-10 -3.29572921e-10] [ 2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [-3.41939349e-10 -1.36578557e-10 -3.29572921e-10] [ 2.89250174e-10 2.27838884e-10 3.29572921e-10] [-3.41939349e-10 1.36578557e-10 3.29572921e-10] [ 5.26891746e-11 -3.64417441e-10 3.29572921e-10] [ 5.26891746e-11 3.64417441e-10 -3.29572921e-10] [ 2.89250174e-10 -2.27838884e-10 -3.29572921e-10] [-3.41939349e-10 -1.36578557e-10 -3.29572921e-10]] stress = [ 5.57680763e-11 5.57680763e-11 -3.47782585e-11 -8.18798172e-28 -1.21560003e-27 4.92273811e-27] energy per atom = -6.810186197623026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0