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 16:03:36 -1221.794346 3.2867 BFGS: 1 16:03:36 -1223.286050 2.3407 BFGS: 2 16:03:37 -1224.809192 0.5593 BFGS: 3 16:03:37 -1225.064794 0.4490 BFGS: 4 16:03:38 -1225.259117 0.2621 BFGS: 5 16:03:39 -1225.388376 0.1733 BFGS: 6 16:03:40 -1225.414267 0.2059 BFGS: 7 16:03:41 -1225.450235 0.2054 BFGS: 8 16:03:41 -1225.485728 0.1164 BFGS: 9 16:03:42 -1225.502630 0.0743 BFGS: 10 16:03:43 -1225.511722 0.0613 BFGS: 11 16:03:43 -1225.516088 0.0531 BFGS: 12 16:03:44 -1225.518896 0.0470 BFGS: 13 16:03:45 -1225.520963 0.0436 BFGS: 14 16:03:46 -1225.522798 0.0430 BFGS: 15 16:03:46 -1225.524152 0.0438 BFGS: 16 16:03:47 -1225.524793 0.0447 BFGS: 17 16:03:48 -1225.525031 0.0448 BFGS: 18 16:03:48 -1225.525230 0.0446 BFGS: 19 16:03:49 -1225.525649 0.0441 BFGS: 20 16:03:49 -1225.526581 0.0428 BFGS: 21 16:03:50 -1225.528688 0.0486 BFGS: 22 16:03:51 -1225.531963 0.0633 BFGS: 23 16:03:51 -1225.535512 0.0692 BFGS: 24 16:03:52 -1225.539301 0.0699 BFGS: 25 16:03:53 -1225.543198 0.0675 BFGS: 26 16:03:53 -1225.547079 0.0633 BFGS: 27 16:03:54 -1225.550842 0.0579 BFGS: 28 16:03:54 -1225.554404 0.0517 BFGS: 29 16:03:55 -1225.557700 0.0457 BFGS: 30 16:03:55 -1225.560673 0.0402 BFGS: 31 16:03:56 -1225.563274 0.0357 BFGS: 32 16:03:56 -1225.565455 0.0360 BFGS: 33 16:03:57 -1225.567168 0.0362 BFGS: 34 16:03:58 -1225.568355 0.0363 BFGS: 35 16:03:58 -1225.568927 0.0361 BFGS: 36 16:03:59 -1225.569049 0.0359 BFGS: 37 16:03:59 -1225.569266 0.0351 BFGS: 38 16:04:00 -1225.569316 0.0348 BFGS: 39 16:04:01 -1225.569410 0.0345 BFGS: 40 16:04:01 -1225.569594 0.0342 BFGS: 41 16:04:02 -1225.570089 0.0335 BFGS: 42 16:04:02 -1225.571265 0.0329 BFGS: 43 16:04:03 -1225.572502 0.0424 BFGS: 44 16:04:03 -1225.573786 0.0489 BFGS: 45 16:04:04 -1225.575124 0.0537 BFGS: 46 16:04:04 -1225.576508 0.0575 BFGS: 47 16:04:05 -1225.577928 0.0606 BFGS: 48 16:04:05 -1225.579376 0.0633 BFGS: 49 16:04:06 -1225.580846 0.0655 BFGS: 50 16:04:07 -1225.582333 0.0674 BFGS: 51 16:04:07 -1225.583835 0.0691 BFGS: 52 16:04:08 -1225.585348 0.0707 BFGS: 53 16:04:09 -1225.586871 0.0720 BFGS: 54 16:04:09 -1225.588402 0.0733 BFGS: 55 16:04:10 -1225.589939 0.0744 BFGS: 56 16:04:10 -1225.591483 0.0755 BFGS: 57 16:04:11 -1225.593031 0.0764 BFGS: 58 16:04:12 -1225.594584 0.0773 BFGS: 59 16:04:12 -1225.596142 0.0782 BFGS: 60 16:04:12 -1225.597702 0.0790 BFGS: 61 16:04:13 -1225.599267 0.0797 BFGS: 62 16:04:13 -1225.600834 0.0804 BFGS: 63 16:04:13 -1225.602404 0.0811 BFGS: 64 16:04:13 -1225.603977 0.0817 BFGS: 65 16:04:14 -1225.605552 0.0823 BFGS: 66 16:04:14 -1225.607130 0.0829 BFGS: 67 16:04:14 -1225.608710 0.0834 BFGS: 68 16:04:15 -1225.610292 0.0839 BFGS: 69 16:04:15 -1225.611876 0.0844 BFGS: 70 16:04:16 -1225.613461 0.0848 BFGS: 71 16:04:17 -1225.615048 0.0853 BFGS: 72 16:04:17 -1225.616637 0.0857 BFGS: 73 16:04:18 -1225.618228 0.0861 BFGS: 74 16:04:18 -1225.619819 0.0865 BFGS: 75 16:04:18 -1225.621412 0.0868 BFGS: 76 16:04:19 -1225.623006 0.0872 BFGS: 77 16:04:19 -1225.624601 0.0875 BFGS: 78 16:04:20 -1225.626197 0.0878 BFGS: 79 16:04:20 -1225.627794 0.0881 BFGS: 80 16:04:21 -1225.629392 0.0884 BFGS: 81 16:04:22 -1225.630990 0.0886 BFGS: 82 16:04:22 -1225.632588 0.0889 BFGS: 83 16:04:23 -1225.634187 0.0891 BFGS: 84 16:04:24 -1225.635786 0.0893 BFGS: 85 16:04:24 -1225.637385 0.0895 BFGS: 86 16:04:25 -1225.638984 0.0897 BFGS: 87 16:04:25 -1225.640584 0.0899 BFGS: 88 16:04:26 -1225.642184 0.0901 BFGS: 89 16:04:27 -1225.643784 0.0903 BFGS: 90 16:04:27 -1225.645384 0.0904 BFGS: 91 16:04:28 -1225.646984 0.0906 BFGS: 92 16:04:29 -1225.648584 0.0907 BFGS: 93 16:04:29 -1225.650183 0.0909 BFGS: 94 16:04:30 -1225.651783 0.0910 BFGS: 95 16:04:31 -1225.653383 0.0911 BFGS: 96 16:04:31 -1225.654982 0.0912 BFGS: 97 16:04:32 -1225.656581 0.0913 BFGS: 98 16:04:32 -1225.658179 0.0914 BFGS: 99 16:04:33 -1225.659777 0.0915 BFGS: 100 16:04:34 -1225.661374 0.0916 BFGS: 101 16:04:34 -1225.662970 0.0916 BFGS: 102 16:04:35 -1225.664566 0.0917 BFGS: 103 16:04:35 -1225.666160 0.0917 BFGS: 104 16:04:36 -1225.667753 0.0917 BFGS: 105 16:04:36 -1225.669345 0.0918 BFGS: 106 16:04:37 -1225.670936 0.0918 BFGS: 107 16:04:38 -1225.672525 0.0918 BFGS: 108 16:04:38 -1225.674113 0.0918 BFGS: 109 16:04:39 -1225.675700 0.0918 BFGS: 110 16:04:39 -1225.677285 0.0918 BFGS: 111 16:04:40 -1225.678868 0.0918 BFGS: 112 16:04:40 -1225.680450 0.0917 BFGS: 113 16:04:41 -1225.682030 0.0917 BFGS: 114 16:04:41 -1225.683608 0.0917 BFGS: 115 16:04:42 -1225.685184 0.0916 BFGS: 116 16:04:42 -1225.686758 0.0916 BFGS: 117 16:04:43 -1225.688330 0.0915 BFGS: 118 16:04:43 -1225.689900 0.0915 BFGS: 119 16:04:44 -1225.691468 0.0914 BFGS: 120 16:04:44 -1225.693034 0.0913 BFGS: 121 16:04:45 -1225.694597 0.0912 BFGS: 122 16:04:46 -1225.696158 0.0911 BFGS: 123 16:04:46 -1225.697716 0.0910 BFGS: 124 16:04:47 -1225.699271 0.0909 BFGS: 125 16:04:48 -1225.700823 0.0908 BFGS: 126 16:04:48 -1225.702373 0.0907 BFGS: 127 16:04:49 -1225.703920 0.0906 BFGS: 128 16:04:49 -1225.705463 0.0905 BFGS: 129 16:04:50 -1225.707004 0.0903 BFGS: 130 16:04:50 -1225.708542 0.0902 BFGS: 131 16:04:51 -1225.710076 0.0900 BFGS: 132 16:04:51 -1225.711607 0.0899 BFGS: 133 16:04:52 -1225.713134 0.0897 BFGS: 134 16:04:53 -1225.714658 0.0895 BFGS: 135 16:04:54 -1225.716178 0.0894 BFGS: 136 16:04:54 -1225.717695 0.0892 BFGS: 137 16:04:54 -1225.719207 0.0890 BFGS: 138 16:04:55 -1225.720716 0.0888 BFGS: 139 16:04:56 -1225.722220 0.0886 BFGS: 140 16:04:56 -1225.723721 0.0884 BFGS: 141 16:04:57 -1225.725216 0.0882 BFGS: 142 16:04:58 -1225.726708 0.0879 BFGS: 143 16:04:59 -1225.728195 0.0877 BFGS: 144 16:04:59 -1225.729677 0.0875 BFGS: 145 16:05:00 -1225.731155 0.0872 BFGS: 146 16:05:01 -1225.732628 0.0870 BFGS: 147 16:05:01 -1225.734096 0.0867 BFGS: 148 16:05:02 -1225.735558 0.0865 BFGS: 149 16:05:03 -1225.737016 0.0862 BFGS: 150 16:05:03 -1225.738469 0.0859 BFGS: 151 16:05:04 -1225.739916 0.0856 BFGS: 152 16:05:04 -1225.741357 0.0853 BFGS: 153 16:05:05 -1225.742793 0.0850 BFGS: 154 16:05:06 -1225.744224 0.0847 BFGS: 155 16:05:06 -1225.745648 0.0844 BFGS: 156 16:05:07 -1225.747067 0.0841 BFGS: 157 16:05:08 -1225.748479 0.0838 BFGS: 158 16:05:08 -1225.749885 0.0834 BFGS: 159 16:05:08 -1225.751285 0.0831 BFGS: 160 16:05:09 -1225.752678 0.0827 BFGS: 161 16:05:10 -1225.754065 0.0824 BFGS: 162 16:05:10 -1225.755445 0.0820 BFGS: 163 16:05:11 -1225.756818 0.0816 BFGS: 164 16:05:12 -1225.758184 0.0812 BFGS: 165 16:05:12 -1225.759543 0.0808 BFGS: 166 16:05:13 -1225.760894 0.0804 BFGS: 167 16:05:14 -1225.762239 0.0800 BFGS: 168 16:05:14 -1225.763575 0.0796 BFGS: 169 16:05:15 -1225.764905 0.0792 BFGS: 170 16:05:16 -1225.766226 0.0787 BFGS: 171 16:05:16 -1225.767540 0.0783 BFGS: 172 16:05:17 -1225.768845 0.0779 BFGS: 173 16:05:17 -1225.770143 0.0774 BFGS: 174 16:05:18 -1225.771432 0.0769 BFGS: 175 16:05:18 -1225.772713 0.0765 BFGS: 176 16:05:18 -1225.773985 0.0760 BFGS: 177 16:05:18 -1225.775248 0.0755 BFGS: 178 16:05:19 -1225.776503 0.0750 BFGS: 179 16:05:19 -1225.777749 0.0745 BFGS: 180 16:05:20 -1225.778985 0.0740 BFGS: 181 16:05:20 -1225.780212 0.0735 BFGS: 182 16:05:21 -1225.781430 0.0729 BFGS: 183 16:05:22 -1225.782638 0.0724 BFGS: 184 16:05:22 -1225.783837 0.0718 BFGS: 185 16:05:23 -1225.785026 0.0713 BFGS: 186 16:05:23 -1225.786205 0.0707 BFGS: 187 16:05:24 -1225.787373 0.0702 BFGS: 188 16:05:25 -1225.788532 0.0696 BFGS: 189 16:05:26 -1225.789680 0.0690 BFGS: 190 16:05:27 -1225.790818 0.0684 BFGS: 191 16:05:28 -1225.791945 0.0678 BFGS: 192 16:05:28 -1225.793061 0.0672 BFGS: 193 16:05:29 -1225.794167 0.0666 BFGS: 194 16:05:30 -1225.795261 0.0659 BFGS: 195 16:05:30 -1225.796344 0.0653 BFGS: 196 16:05:31 -1225.797415 0.0646 BFGS: 197 16:05:32 -1225.798475 0.0640 BFGS: 198 16:05:33 -1225.799524 0.0633 BFGS: 199 16:05:33 -1225.800560 0.0626 BFGS: 200 16:05:35 -1225.801584 0.0619 BFGS: 201 16:05:35 -1225.802596 0.0612 BFGS: 202 16:05:36 -1225.803595 0.0605 BFGS: 203 16:05:36 -1225.804582 0.0598 BFGS: 204 16:05:37 -1225.805556 0.0591 BFGS: 205 16:05:38 -1225.806517 0.0583 BFGS: 206 16:05:38 -1225.807465 0.0576 BFGS: 207 16:05:39 -1225.808400 0.0568 BFGS: 208 16:05:39 -1225.809321 0.0560 BFGS: 209 16:05:40 -1225.810229 0.0553 BFGS: 210 16:05:40 -1225.811122 0.0545 BFGS: 211 16:05:40 -1225.812002 0.0537 BFGS: 212 16:05:40 -1225.812867 0.0528 BFGS: 213 16:05:40 -1225.813718 0.0520 BFGS: 214 16:05:40 -1225.814554 0.0512 BFGS: 215 16:05:41 -1225.815375 0.0503 BFGS: 216 16:05:41 -1225.816182 0.0495 BFGS: 217 16:05:41 -1225.816972 0.0486 BFGS: 218 16:05:42 -1225.817748 0.0477 BFGS: 219 16:05:42 -1225.818508 0.0468 BFGS: 220 16:05:43 -1225.819252 0.0459 BFGS: 221 16:05:43 -1225.819980 0.0450 BFGS: 222 16:05:44 -1225.820691 0.0440 BFGS: 223 16:05:44 -1225.821387 0.0431 BFGS: 224 16:05:45 -1225.822066 0.0421 BFGS: 225 16:05:46 -1225.822728 0.0412 BFGS: 226 16:05:46 -1225.823373 0.0402 BFGS: 227 16:05:47 -1225.824000 0.0392 BFGS: 228 16:05:48 -1225.824611 0.0382 BFGS: 229 16:05:48 -1225.825203 0.0371 BFGS: 230 16:05:49 -1225.825778 0.0361 BFGS: 231 16:05:50 -1225.826334 0.0350 BFGS: 232 16:05:50 -1225.826872 0.0340 BFGS: 233 16:05:51 -1225.827391 0.0329 BFGS: 234 16:05:51 -1225.827892 0.0318 BFGS: 235 16:05:52 -1225.828373 0.0307 BFGS: 236 16:05:53 -1225.828834 0.0295 BFGS: 237 16:05:53 -1225.829276 0.0284 BFGS: 238 16:05:54 -1225.829698 0.0272 BFGS: 239 16:05:54 -1225.830099 0.0260 BFGS: 240 16:05:55 -1225.830479 0.0247 BFGS: 241 16:05:55 -1225.830838 0.0235 BFGS: 242 16:05:55 -1225.831176 0.0222 BFGS: 243 16:05:55 -1225.831492 0.0209 BFGS: 244 16:05:55 -1225.831785 0.0196 BFGS: 245 16:05:56 -1225.832056 0.0183 BFGS: 246 16:05:56 -1225.832304 0.0169 BFGS: 247 16:05:56 -1225.832528 0.0155 BFGS: 248 16:05:56 -1225.832728 0.0140 BFGS: 249 16:05:57 -1225.832904 0.0125 BFGS: 250 16:05:57 -1225.833054 0.0109 BFGS: 251 16:05:58 -1225.833179 0.0093 BFGS: 252 16:05:58 -1225.833277 0.0076 BFGS: 253 16:05:59 -1225.833348 0.0058 BFGS: 254 16:05:59 -1225.833392 0.0040 BFGS: 255 16:06:00 -1225.833409 0.0034 BFGS: 256 16:06:00 -1225.833427 0.0027 BFGS: 257 16:06:01 -1225.833468 0.0014 BFGS: 258 16:06:01 -1225.833500 0.0014 BFGS: 259 16:06:02 -1225.833514 0.0009 BFGS: 260 16:06:02 -1225.833515 0.0003 BFGS: 261 16:06:03 -1225.833516 0.0002 BFGS: 262 16:06:04 -1225.833516 0.0001 BFGS: 263 16:06:04 -1225.833516 0.0000 BFGS: 264 16:06:05 -1225.833516 0.0000 BFGS: 265 16:06:05 -1225.833516 0.0000 BFGS: 266 16:06:06 -1225.833516 0.0000 BFGS: 267 16:06:07 -1225.833516 0.0000 BFGS: 268 16:06:07 -1225.833516 0.0000 BFGS: 269 16:06:08 -1225.833516 0.0000 BFGS: 270 16:06:09 -1225.833516 0.0000 BFGS: 271 16:06:09 -1225.833516 0.0000 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