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 09:34:53 -1221.794346 3.286712 BFGS: 1 09:34:54 -1223.286050 2.340656 BFGS: 2 09:34:54 -1224.809192 0.559259 BFGS: 3 09:34:54 -1225.064794 0.449018 BFGS: 4 09:34:55 -1225.259117 0.262135 BFGS: 5 09:34:56 -1225.388376 0.173291 BFGS: 6 09:34:57 -1225.414267 0.205876 BFGS: 7 09:34:58 -1225.450235 0.205443 BFGS: 8 09:35:00 -1225.485728 0.116369 BFGS: 9 09:35:02 -1225.502630 0.074326 BFGS: 10 09:35:04 -1225.511722 0.061255 BFGS: 11 09:35:06 -1225.516088 0.053145 BFGS: 12 09:35:08 -1225.518896 0.046958 BFGS: 13 09:35:10 -1225.520963 0.043603 BFGS: 14 09:35:12 -1225.522798 0.042962 BFGS: 15 09:35:13 -1225.524152 0.043771 BFGS: 16 09:35:15 -1225.524793 0.044669 BFGS: 17 09:35:16 -1225.525031 0.044812 BFGS: 18 09:35:19 -1225.525230 0.044627 BFGS: 19 09:35:21 -1225.525649 0.044060 BFGS: 20 09:35:23 -1225.526581 0.042818 BFGS: 21 09:35:25 -1225.528688 0.048621 BFGS: 22 09:35:27 -1225.531963 0.063331 BFGS: 23 09:35:30 -1225.535512 0.069159 BFGS: 24 09:35:32 -1225.539301 0.069873 BFGS: 25 09:35:33 -1225.543198 0.067521 BFGS: 26 09:35:35 -1225.547079 0.063289 BFGS: 27 09:35:36 -1225.550842 0.057884 BFGS: 28 09:35:39 -1225.554404 0.051732 BFGS: 29 09:35:41 -1225.557700 0.045721 BFGS: 30 09:35:44 -1225.560673 0.040207 BFGS: 31 09:35:45 -1225.563274 0.035686 BFGS: 32 09:35:47 -1225.565455 0.036018 BFGS: 33 09:35:48 -1225.567168 0.036240 BFGS: 34 09:35:49 -1225.568355 0.036316 BFGS: 35 09:35:50 -1225.568927 0.036141 BFGS: 36 09:35:51 -1225.569049 0.035886 BFGS: 37 09:35:52 -1225.569266 0.035063 BFGS: 38 09:35:54 -1225.569316 0.034834 BFGS: 39 09:35:55 -1225.569410 0.034541 BFGS: 40 09:35:56 -1225.569594 0.034179 BFGS: 41 09:35:57 -1225.570089 0.033521 BFGS: 42 09:35:58 -1225.571265 0.032858 BFGS: 43 09:35:59 -1225.572502 0.042442 BFGS: 44 09:36:00 -1225.573786 0.048890 BFGS: 45 09:36:01 -1225.575124 0.053708 BFGS: 46 09:36:03 -1225.576508 0.057517 BFGS: 47 09:36:04 -1225.577928 0.060636 BFGS: 48 09:36:05 -1225.579376 0.063254 BFGS: 49 09:36:06 -1225.580846 0.065493 BFGS: 50 09:36:07 -1225.582333 0.067438 BFGS: 51 09:36:08 -1225.583835 0.069150 BFGS: 52 09:36:09 -1225.585348 0.070674 BFGS: 53 09:36:10 -1225.586871 0.072044 BFGS: 54 09:36:11 -1225.588402 0.073288 BFGS: 55 09:36:11 -1225.589939 0.074425 BFGS: 56 09:36:13 -1225.591483 0.075471 BFGS: 57 09:36:13 -1225.593031 0.076440 BFGS: 58 09:36:14 -1225.594584 0.077341 BFGS: 59 09:36:15 -1225.596142 0.078183 BFGS: 60 09:36:16 -1225.597702 0.078972 BFGS: 61 09:36:18 -1225.599267 0.079714 BFGS: 62 09:36:19 -1225.600834 0.080413 BFGS: 63 09:36:21 -1225.602404 0.081074 BFGS: 64 09:36:23 -1225.603977 0.081698 BFGS: 65 09:36:24 -1225.605552 0.082290 BFGS: 66 09:36:26 -1225.607130 0.082851 BFGS: 67 09:36:28 -1225.608710 0.083386 BFGS: 68 09:36:29 -1225.610292 0.083899 BFGS: 69 09:36:30 -1225.611876 0.084385 BFGS: 70 09:36:31 -1225.613461 0.084848 BFGS: 71 09:36:32 -1225.615048 0.085288 BFGS: 72 09:36:33 -1225.616637 0.085706 BFGS: 73 09:36:34 -1225.618228 0.086104 BFGS: 74 09:36:35 -1225.619819 0.086482 BFGS: 75 09:36:36 -1225.621412 0.086841 BFGS: 76 09:36:37 -1225.623006 0.087182 BFGS: 77 09:36:38 -1225.624601 0.087504 BFGS: 78 09:36:39 -1225.626197 0.087810 BFGS: 79 09:36:40 -1225.627794 0.088099 BFGS: 80 09:36:41 -1225.629392 0.088372 BFGS: 81 09:36:42 -1225.630990 0.088629 BFGS: 82 09:36:42 -1225.632588 0.088872 BFGS: 83 09:36:43 -1225.634187 0.089104 BFGS: 84 09:36:44 -1225.635786 0.089326 BFGS: 85 09:36:44 -1225.637385 0.089537 BFGS: 86 09:36:45 -1225.638984 0.089738 BFGS: 87 09:36:46 -1225.640584 0.089931 BFGS: 88 09:36:47 -1225.642184 0.090113 BFGS: 89 09:36:47 -1225.643784 0.090285 BFGS: 90 09:36:48 -1225.645384 0.090448 BFGS: 91 09:36:49 -1225.646984 0.090602 BFGS: 92 09:36:50 -1225.648584 0.090746 BFGS: 93 09:36:52 -1225.650183 0.090881 BFGS: 94 09:36:56 -1225.651783 0.091006 BFGS: 95 09:36:59 -1225.653383 0.091121 BFGS: 96 09:37:01 -1225.654982 0.091226 BFGS: 97 09:37:02 -1225.656581 0.091322 BFGS: 98 09:37:04 -1225.658179 0.091409 BFGS: 99 09:37:05 -1225.659777 0.091486 BFGS: 100 09:37:06 -1225.661374 0.091554 BFGS: 101 09:37:08 -1225.662970 0.091612 BFGS: 102 09:37:09 -1225.664566 0.091662 BFGS: 103 09:37:10 -1225.666160 0.091702 BFGS: 104 09:37:10 -1225.667753 0.091733 BFGS: 105 09:37:11 -1225.669345 0.091757 BFGS: 106 09:37:12 -1225.670936 0.091776 BFGS: 107 09:37:12 -1225.672525 0.091787 BFGS: 108 09:37:13 -1225.674113 0.091791 BFGS: 109 09:37:14 -1225.675700 0.091788 BFGS: 110 09:37:14 -1225.677285 0.091778 BFGS: 111 09:37:15 -1225.678868 0.091762 BFGS: 112 09:37:16 -1225.680450 0.091739 BFGS: 113 09:37:17 -1225.682030 0.091710 BFGS: 114 09:37:18 -1225.683608 0.091674 BFGS: 115 09:37:19 -1225.685184 0.091631 BFGS: 116 09:37:21 -1225.686758 0.091581 BFGS: 117 09:37:21 -1225.688330 0.091523 BFGS: 118 09:37:22 -1225.689900 0.091459 BFGS: 119 09:37:23 -1225.691468 0.091387 BFGS: 120 09:37:24 -1225.693034 0.091308 BFGS: 121 09:37:25 -1225.694597 0.091223 BFGS: 122 09:37:26 -1225.696158 0.091132 BFGS: 123 09:37:27 -1225.697716 0.091034 BFGS: 124 09:37:29 -1225.699271 0.090931 BFGS: 125 09:37:31 -1225.700823 0.090822 BFGS: 126 09:37:33 -1225.702373 0.090707 BFGS: 127 09:37:33 -1225.703920 0.090585 BFGS: 128 09:37:34 -1225.705463 0.090456 BFGS: 129 09:37:35 -1225.707004 0.090321 BFGS: 130 09:37:36 -1225.708542 0.090179 BFGS: 131 09:37:37 -1225.710076 0.090030 BFGS: 132 09:37:39 -1225.711607 0.089875 BFGS: 133 09:37:41 -1225.713134 0.089712 BFGS: 134 09:37:43 -1225.714658 0.089543 BFGS: 135 09:37:44 -1225.716178 0.089366 BFGS: 136 09:37:45 -1225.717695 0.089183 BFGS: 137 09:37:47 -1225.719207 0.088993 BFGS: 138 09:37:49 -1225.720716 0.088795 BFGS: 139 09:37:50 -1225.722220 0.088591 BFGS: 140 09:37:51 -1225.723721 0.088380 BFGS: 141 09:37:52 -1225.725216 0.088164 BFGS: 142 09:37:53 -1225.726708 0.087941 BFGS: 143 09:37:54 -1225.728195 0.087712 BFGS: 144 09:37:55 -1225.729677 0.087475 BFGS: 145 09:37:56 -1225.731155 0.087233 BFGS: 146 09:37:57 -1225.732628 0.086983 BFGS: 147 09:37:58 -1225.734096 0.086726 BFGS: 148 09:37:58 -1225.735558 0.086462 BFGS: 149 09:37:59 -1225.737016 0.086190 BFGS: 150 09:38:01 -1225.738469 0.085912 BFGS: 151 09:38:02 -1225.739916 0.085626 BFGS: 152 09:38:03 -1225.741357 0.085333 BFGS: 153 09:38:04 -1225.742793 0.085032 BFGS: 154 09:38:04 -1225.744224 0.084724 BFGS: 155 09:38:05 -1225.745648 0.084408 BFGS: 156 09:38:06 -1225.747067 0.084085 BFGS: 157 09:38:06 -1225.748479 0.083754 BFGS: 158 09:38:07 -1225.749885 0.083415 BFGS: 159 09:38:07 -1225.751285 0.083068 BFGS: 160 09:38:07 -1225.752678 0.082713 BFGS: 161 09:38:07 -1225.754065 0.082350 BFGS: 162 09:38:07 -1225.755445 0.081980 BFGS: 163 09:38:08 -1225.756818 0.081602 BFGS: 164 09:38:08 -1225.758184 0.081216 BFGS: 165 09:38:09 -1225.759543 0.080824 BFGS: 166 09:38:10 -1225.760894 0.080424 BFGS: 167 09:38:10 -1225.762239 0.080017 BFGS: 168 09:38:11 -1225.763575 0.079601 BFGS: 169 09:38:12 -1225.764905 0.079178 BFGS: 170 09:38:12 -1225.766226 0.078747 BFGS: 171 09:38:13 -1225.767540 0.078307 BFGS: 172 09:38:13 -1225.768845 0.077859 BFGS: 173 09:38:14 -1225.770143 0.077404 BFGS: 174 09:38:15 -1225.771432 0.076940 BFGS: 175 09:38:15 -1225.772713 0.076467 BFGS: 176 09:38:16 -1225.773985 0.075986 BFGS: 177 09:38:17 -1225.775248 0.075497 BFGS: 178 09:38:18 -1225.776503 0.075000 BFGS: 179 09:38:19 -1225.777749 0.074494 BFGS: 180 09:38:20 -1225.778985 0.073981 BFGS: 181 09:38:21 -1225.780212 0.073460 BFGS: 182 09:38:23 -1225.781430 0.072930 BFGS: 183 09:38:24 -1225.782638 0.072392 BFGS: 184 09:38:25 -1225.783837 0.071846 BFGS: 185 09:38:26 -1225.785026 0.071292 BFGS: 186 09:38:26 -1225.786205 0.070730 BFGS: 187 09:38:27 -1225.787373 0.070160 BFGS: 188 09:38:28 -1225.788532 0.069581 BFGS: 189 09:38:29 -1225.789680 0.068994 BFGS: 190 09:38:29 -1225.790818 0.068399 BFGS: 191 09:38:30 -1225.791945 0.067795 BFGS: 192 09:38:31 -1225.793061 0.067181 BFGS: 193 09:38:31 -1225.794167 0.066559 BFGS: 194 09:38:32 -1225.795261 0.065927 BFGS: 195 09:38:33 -1225.796344 0.065286 BFGS: 196 09:38:34 -1225.797415 0.064636 BFGS: 197 09:38:35 -1225.798475 0.063975 BFGS: 198 09:38:35 -1225.799524 0.063305 BFGS: 199 09:38:36 -1225.800560 0.062625 BFGS: 200 09:38:37 -1225.801584 0.061935 BFGS: 201 09:38:38 -1225.802596 0.061234 BFGS: 202 09:38:39 -1225.803595 0.060523 BFGS: 203 09:38:39 -1225.804582 0.059802 BFGS: 204 09:38:40 -1225.805556 0.059071 BFGS: 205 09:38:41 -1225.806517 0.058330 BFGS: 206 09:38:42 -1225.807465 0.057579 BFGS: 207 09:38:43 -1225.808400 0.056817 BFGS: 208 09:38:43 -1225.809321 0.056044 BFGS: 209 09:38:44 -1225.810229 0.055261 BFGS: 210 09:38:45 -1225.811122 0.054467 BFGS: 211 09:38:46 -1225.812002 0.053662 BFGS: 212 09:38:47 -1225.812867 0.052845 BFGS: 213 09:38:48 -1225.813718 0.052016 BFGS: 214 09:38:50 -1225.814554 0.051176 BFGS: 215 09:38:51 -1225.815375 0.050323 BFGS: 216 09:38:52 -1225.816182 0.049457 BFGS: 217 09:38:53 -1225.816972 0.048579 BFGS: 218 09:38:54 -1225.817748 0.047693 BFGS: 219 09:38:55 -1225.818508 0.046796 BFGS: 220 09:38:56 -1225.819252 0.045887 BFGS: 221 09:38:57 -1225.819980 0.044965 BFGS: 222 09:38:58 -1225.820691 0.044032 BFGS: 223 09:38:59 -1225.821387 0.043087 BFGS: 224 09:39:00 -1225.822066 0.042129 BFGS: 225 09:39:01 -1225.822728 0.041158 BFGS: 226 09:39:02 -1225.823373 0.040174 BFGS: 227 09:39:02 -1225.824000 0.039175 BFGS: 228 09:39:03 -1225.824611 0.038163 BFGS: 229 09:39:04 -1225.825203 0.037135 BFGS: 230 09:39:04 -1225.825778 0.036093 BFGS: 231 09:39:05 -1225.826334 0.035037 BFGS: 232 09:39:06 -1225.826872 0.033965 BFGS: 233 09:39:06 -1225.827391 0.032877 BFGS: 234 09:39:07 -1225.827892 0.031773 BFGS: 235 09:39:07 -1225.828373 0.030651 BFGS: 236 09:39:08 -1225.828834 0.029510 BFGS: 237 09:39:09 -1225.829276 0.028351 BFGS: 238 09:39:10 -1225.829698 0.027171 BFGS: 239 09:39:10 -1225.830099 0.025971 BFGS: 240 09:39:11 -1225.830479 0.024749 BFGS: 241 09:39:12 -1225.830838 0.023504 BFGS: 242 09:39:12 -1225.831176 0.022234 BFGS: 243 09:39:13 -1225.831492 0.020938 BFGS: 244 09:39:14 -1225.831785 0.019615 BFGS: 245 09:39:15 -1225.832056 0.018261 BFGS: 246 09:39:16 -1225.832304 0.016875 BFGS: 247 09:39:17 -1225.832528 0.015453 BFGS: 248 09:39:18 -1225.832728 0.013991 BFGS: 249 09:39:18 -1225.832904 0.012483 BFGS: 250 09:39:20 -1225.833054 0.010921 BFGS: 251 09:39:22 -1225.833179 0.009295 BFGS: 252 09:39:23 -1225.833277 0.007585 BFGS: 253 09:39:24 -1225.833348 0.005758 BFGS: 254 09:39:25 -1225.833392 0.003975 BFGS: 255 09:39:26 -1225.833409 0.003351 BFGS: 256 09:39:27 -1225.833427 0.002748 BFGS: 257 09:39:28 -1225.833468 0.001399 BFGS: 258 09:39:29 -1225.833500 0.001373 BFGS: 259 09:39:31 -1225.833514 0.000899 BFGS: 260 09:39:32 -1225.833515 0.000327 BFGS: 261 09:39:32 -1225.833516 0.000152 BFGS: 262 09:39:34 -1225.833516 0.000095 BFGS: 263 09:39:35 -1225.833516 0.000028 BFGS: 264 09:39:36 -1225.833516 0.000007 BFGS: 265 09:39:37 -1225.833516 0.000002 BFGS: 266 09:39:38 -1225.833516 0.000001 BFGS: 267 09:39:39 -1225.833516 0.000000 BFGS: 268 09:39:40 -1225.833516 0.000000 BFGS: 269 09:39:41 -1225.833516 0.000000 BFGS: 270 09:39:42 -1225.833516 0.000000 BFGS: 271 09:39:43 -1225.833516 0.000000 Minimization converged after 271 steps. Maximum force component: 2.4513509462128277e-09 eV/Angstrom Maximum stress component: 1.5133645605693602e-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([[9.191812543091638, 2.560713230426362e-18, 6.736471323769993e-36], [-4.595906271545819, 7.960343169141802, 1.3484799113241482e-35], [1.9127888150611852e-35, 5.427553357127321e-35, 24.676708522772607]]) forces = [[ 1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [ 1.58242317e-25 1.78573620e-09 -5.90130148e-10] [-1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [-1.54649291e-09 8.92868100e-10 5.90130148e-10] [ 1.54649291e-09 8.92868100e-10 5.90130148e-10] [ 7.93604678e-26 -1.78573620e-09 5.90130148e-10] [ 1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [ 7.02485570e-26 1.78573620e-09 -5.90130148e-10] [-1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [-1.54649291e-09 8.92868100e-10 5.90130148e-10] [ 1.54649291e-09 8.92868100e-10 5.90130148e-10] [ 7.93604678e-26 -1.78573620e-09 5.90130148e-10] [ 1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [ 5.41024992e-25 1.78573620e-09 -5.90130148e-10] [-1.54649291e-09 -8.92868100e-10 -5.90130148e-10] [-1.54649291e-09 8.92868100e-10 5.90130148e-10] [ 1.54649291e-09 8.92868100e-10 5.90130148e-10] [-1.58242317e-25 -1.78573620e-09 5.90130148e-10] [-2.12293219e-09 1.22567547e-09 -1.97543587e-10] [ 6.81570869e-25 -2.45135095e-09 -1.97543587e-10] [ 2.12293219e-09 1.22567547e-09 -1.97543587e-10] [ 2.12293219e-09 -1.22567547e-09 1.97543587e-10] [-2.12293219e-09 -1.22567547e-09 1.97543587e-10] [ 6.20451187e-26 2.45135095e-09 1.97543587e-10] [-2.12293219e-09 1.22567547e-09 -1.97543587e-10] [-7.44045842e-25 -2.45135095e-09 -1.97543587e-10] [ 2.12293219e-09 1.22567547e-09 -1.97543587e-10] [ 2.12293219e-09 -1.22567547e-09 1.97543587e-10] [-2.12293219e-09 -1.22567547e-09 1.97543587e-10] [-4.43968084e-25 2.45135095e-09 1.97543587e-10] [-2.12293219e-09 1.22567547e-09 -1.97543587e-10] [-6.82430578e-25 -2.45135095e-09 -1.97543587e-10] [ 2.12293219e-09 1.22567547e-09 -1.97543587e-10] [ 2.12293219e-09 -1.22567547e-09 1.97543587e-10] [-2.12293219e-09 -1.22567547e-09 1.97543587e-10] [ 2.38032640e-25 2.45135095e-09 1.97543587e-10] [-2.15697172e-09 3.86642268e-10 1.71958166e-09] [ 7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [ 7.43643834e-10 2.06131344e-09 -1.71958166e-09] [-2.15697172e-09 3.86642268e-10 1.71958166e-09] [ 7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [ 7.43643834e-10 2.06131344e-09 -1.71958166e-09] [-2.15697172e-09 3.86642268e-10 1.71958166e-09] [ 7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [ 7.43643834e-10 2.06131344e-09 -1.71958166e-09] [ 2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [-7.43643834e-10 2.06131344e-09 -1.71958166e-09] [-1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 2.15697172e-09 3.86642268e-10 1.71958166e-09] [-7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [-7.43643834e-10 2.06131344e-09 -1.71958166e-09] [-1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 2.15697172e-09 3.86642268e-10 1.71958166e-09] [-7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 2.15697172e-09 -3.86642268e-10 -1.71958166e-09] [-7.43643834e-10 2.06131344e-09 -1.71958166e-09] [-1.41332789e-09 -1.67467117e-09 -1.71958166e-09] [-1.41332789e-09 1.67467117e-09 1.71958166e-09] [ 2.15697172e-09 3.86642268e-10 1.71958166e-09] [-7.43643834e-10 -2.06131344e-09 1.71958166e-09] [ 8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [-1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 8.70408227e-10 3.03457299e-10 2.03698085e-10] [-1.72402383e-10 -9.05524285e-10 2.03698085e-10] [ 8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [-1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 8.70408227e-10 3.03457299e-10 2.03698085e-10] [-1.72402383e-10 -9.05524285e-10 2.03698085e-10] [ 8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [-1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 8.70408227e-10 3.03457299e-10 2.03698085e-10] [-1.72402383e-10 -9.05524285e-10 2.03698085e-10] [-8.70408227e-10 3.03457299e-10 2.03698085e-10] [ 1.72402383e-10 -9.05524285e-10 2.03698085e-10] [ 6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [ 1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-8.70408227e-10 3.03457299e-10 2.03698085e-10] [ 1.72402383e-10 -9.05524285e-10 2.03698085e-10] [ 6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [ 1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-8.70408227e-10 3.03457299e-10 2.03698085e-10] [ 1.72402383e-10 -9.05524285e-10 2.03698085e-10] [ 6.98005843e-10 6.02066986e-10 2.03698085e-10] [ 6.98005843e-10 -6.02066986e-10 -2.03698085e-10] [-8.70408227e-10 -3.03457299e-10 -2.03698085e-10] [ 1.72402383e-10 9.05524285e-10 -2.03698085e-10] [-1.43278828e-09 1.08112582e-09 4.98420717e-10] [-2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [-2.19888282e-10 1.78139396e-09 -4.98420717e-10] [-1.43278828e-09 1.08112582e-09 4.98420717e-10] [-2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [-2.19888282e-10 1.78139396e-09 -4.98420717e-10] [-1.43278828e-09 1.08112582e-09 4.98420717e-10] [-2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [-2.19888282e-10 1.78139396e-09 -4.98420717e-10] [ 1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [ 2.19888282e-10 1.78139396e-09 -4.98420717e-10] [-1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.43278828e-09 1.08112582e-09 4.98420717e-10] [ 2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [ 2.19888282e-10 1.78139396e-09 -4.98420717e-10] [-1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.43278828e-09 1.08112582e-09 4.98420717e-10] [ 2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 1.43278828e-09 -1.08112582e-09 -4.98420717e-10] [ 2.19888282e-10 1.78139396e-09 -4.98420717e-10] [-1.65267656e-09 -7.00268141e-10 -4.98420717e-10] [-1.65267656e-09 7.00268141e-10 4.98420717e-10] [ 1.43278828e-09 1.08112582e-09 4.98420717e-10] [ 2.19888282e-10 -1.78139396e-09 4.98420717e-10] [ 5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [ 2.28264389e-10 1.96685950e-10 -3.06781850e-10] [-2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 5.62028344e-11 2.96025735e-10 3.06781850e-10] [ 2.28264389e-10 -1.96685950e-10 3.06781850e-10] [ 5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [ 2.28264389e-10 1.96685950e-10 -3.06781850e-10] [-2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 5.62028344e-11 2.96025735e-10 3.06781850e-10] [ 2.28264389e-10 -1.96685950e-10 3.06781850e-10] [ 5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [ 2.28264389e-10 1.96685950e-10 -3.06781850e-10] [-2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 5.62028344e-11 2.96025735e-10 3.06781850e-10] [ 2.28264389e-10 -1.96685950e-10 3.06781850e-10] [-5.62028344e-11 2.96025735e-10 3.06781850e-10] [-2.28264389e-10 -1.96685950e-10 3.06781850e-10] [ 2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [-2.28264389e-10 1.96685950e-10 -3.06781850e-10] [-5.62028344e-11 2.96025735e-10 3.06781850e-10] [-2.28264389e-10 -1.96685950e-10 3.06781850e-10] [ 2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [-2.28264389e-10 1.96685950e-10 -3.06781850e-10] [-5.62028344e-11 2.96025735e-10 3.06781850e-10] [-2.28264389e-10 -1.96685950e-10 3.06781850e-10] [ 2.84467224e-10 -9.93397851e-11 3.06781850e-10] [ 2.84467224e-10 9.93397851e-11 -3.06781850e-10] [-5.62028344e-11 -2.96025735e-10 -3.06781850e-10] [-2.28264389e-10 1.96685950e-10 -3.06781850e-10]] stress = [ 1.51336456e-11 1.51336456e-11 -1.27270965e-11 4.67884670e-28 8.10400020e-28 -2.22116466e-27] energy per atom = -6.810186197507336 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0