element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 19:46:03 -802.286759 1.736980 BFGS: 1 19:46:05 -804.353592 0.965476 BFGS: 2 19:46:05 -805.836323 0.674493 BFGS: 3 19:46:06 -806.706156 0.714135 BFGS: 4 19:46:14 -807.215045 0.569660 BFGS: 5 19:46:35 -807.446096 0.237903 BFGS: 6 19:47:03 -807.518393 0.192612 BFGS: 7 19:47:45 -807.559462 0.161853 BFGS: 8 19:48:29 -807.590625 0.118135 BFGS: 9 19:49:15 -807.609517 0.142173 BFGS: 10 19:49:33 -807.626896 0.143704 BFGS: 11 19:50:16 -807.648105 0.126843 BFGS: 12 19:50:38 -807.669150 0.098887 BFGS: 13 19:51:02 -807.680891 0.076653 BFGS: 14 19:51:18 -807.684121 0.075455 BFGS: 15 19:51:43 -807.685106 0.075725 BFGS: 16 19:52:24 -807.686244 0.076109 BFGS: 17 19:52:57 -807.687540 0.076179 BFGS: 18 19:53:26 -807.688746 0.075742 BFGS: 19 19:53:43 -807.689807 0.074968 BFGS: 20 19:54:12 -807.690958 0.073929 BFGS: 21 19:54:13 -807.692367 0.072487 BFGS: 22 19:54:36 -807.694077 0.070385 BFGS: 23 19:54:48 -807.696218 0.067129 BFGS: 24 19:55:00 -807.699310 0.061549 BFGS: 25 19:55:36 -807.703535 0.066587 BFGS: 26 19:56:10 -807.708039 0.080209 BFGS: 27 19:56:34 -807.712773 0.088332 BFGS: 28 19:56:47 -807.717601 0.092605 BFGS: 29 19:57:08 -807.722414 0.094218 BFGS: 30 19:57:15 -807.727148 0.093912 BFGS: 31 19:57:27 -807.731767 0.092166 BFGS: 32 19:58:16 -807.736252 0.089297 BFGS: 33 19:59:01 -807.740590 0.085520 BFGS: 34 19:59:46 -807.744772 0.080990 BFGS: 35 20:00:05 -807.748785 0.075818 BFGS: 36 20:00:17 -807.752617 0.070091 BFGS: 37 20:00:35 -807.756252 0.063876 BFGS: 38 20:01:02 -807.759672 0.057231 BFGS: 39 20:01:16 -807.762859 0.056748 BFGS: 40 20:01:55 -807.765793 0.056525 BFGS: 41 20:02:33 -807.768452 0.056134 BFGS: 42 20:02:58 -807.770815 0.055556 BFGS: 43 20:03:35 -807.772861 0.054762 BFGS: 44 20:03:59 -807.774569 0.053691 BFGS: 45 20:04:39 -807.775925 0.052211 BFGS: 46 20:04:49 -807.776889 0.050168 BFGS: 47 20:05:17 -807.777494 0.048818 BFGS: 48 20:05:23 -807.778538 0.046449 BFGS: 49 20:05:41 -807.779025 0.045750 BFGS: 50 20:05:54 -807.779311 0.045995 BFGS: 51 20:06:07 -807.779543 0.046598 BFGS: 52 20:06:26 -807.779858 0.047509 BFGS: 53 20:07:04 -807.780177 0.048252 BFGS: 54 20:07:23 -807.780515 0.048647 BFGS: 55 20:08:05 -807.781018 0.048797 BFGS: 56 20:08:17 -807.781791 0.048808 BFGS: 57 20:08:35 -807.782829 0.048785 BFGS: 58 20:09:11 -807.784105 0.048764 BFGS: 59 20:09:37 -807.785573 0.048748 BFGS: 60 20:09:51 -807.787193 0.048734 BFGS: 61 20:10:27 -807.788930 0.048720 BFGS: 62 20:11:00 -807.790759 0.048702 BFGS: 63 20:11:22 -807.792662 0.048679 BFGS: 64 20:11:44 -807.794624 0.048652 BFGS: 65 20:11:51 -807.796632 0.048619 BFGS: 66 20:11:53 -807.798679 0.048581 BFGS: 67 20:12:06 -807.800757 0.048538 BFGS: 68 20:12:06 -807.802862 0.048491 BFGS: 69 20:12:27 -807.804990 0.048438 BFGS: 70 20:12:48 -807.807137 0.048382 BFGS: 71 20:13:00 -807.809301 0.048321 BFGS: 72 20:13:16 -807.811480 0.048257 BFGS: 73 20:13:44 -807.813672 0.048189 BFGS: 74 20:13:59 -807.815876 0.049044 BFGS: 75 20:14:16 -807.818091 0.050060 BFGS: 76 20:14:40 -807.820314 0.051018 BFGS: 77 20:15:21 -807.822547 0.051922 BFGS: 78 20:16:03 -807.824787 0.052777 BFGS: 79 20:16:31 -807.827035 0.053585 BFGS: 80 20:17:02 -807.829289 0.054349 BFGS: 81 20:17:16 -807.831549 0.055072 BFGS: 82 20:17:34 -807.833815 0.055756 BFGS: 83 20:17:36 -807.836085 0.056403 BFGS: 84 20:17:37 -807.838360 0.057015 BFGS: 85 20:17:37 -807.840640 0.057595 BFGS: 86 20:18:26 -807.842923 0.058143 BFGS: 87 20:18:45 -807.845209 0.058662 BFGS: 88 20:18:53 -807.847498 0.059152 BFGS: 89 20:19:00 -807.849791 0.059615 BFGS: 90 20:19:06 -807.852085 0.060052 BFGS: 91 20:19:07 -807.854382 0.060464 BFGS: 92 20:19:38 -807.856680 0.060853 BFGS: 93 20:20:04 -807.858979 0.061218 BFGS: 94 20:20:08 -807.861280 0.061561 BFGS: 95 20:20:09 -807.863581 0.061884 BFGS: 96 20:20:10 -807.865883 0.062186 BFGS: 97 20:20:10 -807.868186 0.062468 BFGS: 98 20:20:13 -807.870488 0.062731 BFGS: 99 20:20:34 -807.872790 0.062976 BFGS: 100 20:20:50 -807.875091 0.063203 BFGS: 101 20:21:06 -807.877392 0.063413 BFGS: 102 20:21:07 -807.879691 0.063607 BFGS: 103 20:21:17 -807.881990 0.063784 BFGS: 104 20:21:35 -807.884286 0.063946 BFGS: 105 20:22:17 -807.886581 0.064093 BFGS: 106 20:22:49 -807.888874 0.064225 BFGS: 107 20:23:27 -807.891164 0.064343 BFGS: 108 20:24:03 -807.893452 0.064447 BFGS: 109 20:24:27 -807.895737 0.064538 BFGS: 110 20:24:39 -807.898019 0.064616 BFGS: 111 20:24:39 -807.900297 0.064681 BFGS: 112 20:24:39 -807.902573 0.064734 BFGS: 113 20:25:03 -807.904844 0.064774 BFGS: 114 20:25:08 -807.907112 0.064803 BFGS: 115 20:25:38 -807.909375 0.064821 BFGS: 116 20:26:07 -807.911634 0.064827 BFGS: 117 20:26:10 -807.913889 0.064822 BFGS: 118 20:26:35 -807.916138 0.064807 BFGS: 119 20:26:55 -807.918383 0.064782 BFGS: 120 20:26:57 -807.920622 0.064746 BFGS: 121 20:26:59 -807.922856 0.064700 BFGS: 122 20:27:19 -807.925084 0.064645 BFGS: 123 20:27:56 -807.927306 0.064580 BFGS: 124 20:28:08 -807.929523 0.064506 BFGS: 125 20:28:19 -807.931733 0.064422 BFGS: 126 20:28:25 -807.933936 0.064330 BFGS: 127 20:28:58 -807.936133 0.064229 BFGS: 128 20:29:07 -807.938323 0.064119 BFGS: 129 20:29:22 -807.940505 0.064001 BFGS: 130 20:29:24 -807.942681 0.063875 BFGS: 131 20:29:25 -807.944849 0.063740 BFGS: 132 20:29:47 -807.947009 0.063598 BFGS: 133 20:30:30 -807.949162 0.063447 BFGS: 134 20:31:08 -807.951306 0.063289 BFGS: 135 20:31:52 -807.953442 0.063123 BFGS: 136 20:32:18 -807.955570 0.062950 BFGS: 137 20:32:20 -807.957689 0.062769 BFGS: 138 20:32:29 -807.959799 0.062580 BFGS: 139 20:32:29 -807.961901 0.062385 BFGS: 140 20:32:38 -807.963993 0.062182 BFGS: 141 20:32:54 -807.966076 0.061973 BFGS: 142 20:32:55 -807.968149 0.061756 BFGS: 143 20:33:10 -807.970212 0.061532 BFGS: 144 20:33:54 -807.972266 0.061302 BFGS: 145 20:34:21 -807.974309 0.061065 BFGS: 146 20:34:38 -807.976342 0.060821 BFGS: 147 20:34:39 -807.978364 0.060571 BFGS: 148 20:34:40 -807.980376 0.060314 BFGS: 149 20:34:58 -807.982377 0.060050 BFGS: 150 20:35:43 -807.984367 0.059780 BFGS: 151 20:36:07 -807.986346 0.059504 BFGS: 152 20:36:13 -807.988314 0.059221 BFGS: 153 20:36:32 -807.990270 0.058932 BFGS: 154 20:36:58 -807.992214 0.058636 BFGS: 155 20:36:59 -807.994146 0.058335 BFGS: 156 20:37:28 -807.996066 0.058027 BFGS: 157 20:37:52 -807.997974 0.057713 BFGS: 158 20:38:02 -807.999869 0.057392 BFGS: 159 20:38:03 -808.001752 0.057066 BFGS: 160 20:38:10 -808.003621 0.056733 BFGS: 161 20:38:44 -808.005478 0.056395 BFGS: 162 20:39:11 -808.007322 0.056050 BFGS: 163 20:39:25 -808.009152 0.055699 BFGS: 164 20:39:29 -808.010968 0.055342 BFGS: 165 20:39:46 -808.012771 0.054979 BFGS: 166 20:39:53 -808.014560 0.054610 BFGS: 167 20:40:21 -808.016335 0.054235 BFGS: 168 20:40:37 -808.018096 0.053854 BFGS: 169 20:41:13 -808.019842 0.053467 BFGS: 170 20:41:32 -808.021573 0.053074 BFGS: 171 20:41:50 -808.023289 0.052675 BFGS: 172 20:42:09 -808.024991 0.052269 BFGS: 173 20:42:41 -808.026677 0.051858 BFGS: 174 20:42:46 -808.028348 0.051440 BFGS: 175 20:43:00 -808.030003 0.051017 BFGS: 176 20:43:30 -808.031643 0.050587 BFGS: 177 20:43:34 -808.033266 0.050151 BFGS: 178 20:43:37 -808.034873 0.049709 BFGS: 179 20:43:39 -808.036464 0.049261 BFGS: 180 20:43:39 -808.038039 0.048806 BFGS: 181 20:43:48 -808.039596 0.048346 BFGS: 182 20:44:08 -808.041137 0.047879 BFGS: 183 20:44:24 -808.042661 0.047406 BFGS: 184 20:44:54 -808.044167 0.046926 BFGS: 185 20:45:15 -808.045656 0.046440 BFGS: 186 20:45:41 -808.047183 0.043918 BFGS: 187 20:45:42 -808.049259 0.044629 BFGS: 188 20:45:45 -808.051283 0.044143 BFGS: 189 20:46:13 -808.053355 0.043431 BFGS: 190 20:46:14 -808.055405 0.042087 BFGS: 191 20:46:31 -808.057499 0.039795 BFGS: 192 20:46:34 -808.059883 0.047945 BFGS: 193 20:46:39 -808.062589 0.072083 BFGS: 194 20:46:51 -808.088233 0.247635 BFGS: 195 20:46:54 -808.138144 0.384421 BFGS: 196 20:47:10 -808.266792 0.578333 BFGS: 197 20:47:55 -808.538378 0.744902 BFGS: 198 20:48:31 -808.724600 0.757423 BFGS: 199 20:48:45 -808.829959 0.728878 BFGS: 200 20:49:08 -809.242661 0.701557 BFGS: 201 20:49:09 -809.288778 0.679902 BFGS: 202 20:49:09 -809.324461 0.669274 BFGS: 203 20:49:23 -809.357367 0.663839 BFGS: 204 20:49:36 -809.388263 0.661131 BFGS: 205 20:49:44 -809.417782 0.660148 BFGS: 206 20:49:52 -809.446254 0.660307 BFGS: 207 20:50:12 -809.473907 0.661258 BFGS: 208 20:50:33 -809.500897 0.662773 BFGS: 209 20:51:10 -809.527336 0.664698 BFGS: 210 20:51:16 -809.553305 0.666928 BFGS: 211 20:51:20 -809.578867 0.669384 BFGS: 212 20:51:21 -809.604066 0.672010 BFGS: 213 20:51:22 -809.628938 0.674764 BFGS: 214 20:51:25 -809.653509 0.677614 BFGS: 215 20:51:56 -809.677801 0.680536 BFGS: 216 20:52:09 -809.701829 0.683510 BFGS: 217 20:52:28 -809.725604 0.686522 BFGS: 218 20:52:47 -809.749136 0.689561 BFGS: 219 20:53:14 -809.772429 0.692617 BFGS: 220 20:53:17 -809.795486 0.695683 BFGS: 221 20:53:34 -809.818305 0.698751 BFGS: 222 20:53:46 -809.840884 0.701818 BFGS: 223 20:53:58 -809.863215 0.704878 BFGS: 224 20:54:18 -809.885287 0.707927 BFGS: 225 20:54:40 -809.907086 0.710960 BFGS: 226 20:54:58 -809.928592 0.713973 BFGS: 227 20:55:01 -809.949781 0.716962 BFGS: 228 20:55:26 -809.970625 0.719920 BFGS: 229 20:55:36 -809.991088 0.722842 BFGS: 230 20:55:37 -810.011134 0.725722 BFGS: 231 20:55:57 -810.030722 0.728554 BFGS: 232 20:55:58 -810.049822 0.731331 BFGS: 233 20:56:14 -810.068420 0.734050 BFGS: 234 20:56:45 -810.086544 0.736713 BFGS: 235 20:57:37 -810.104287 0.739332 BFGS: 236 20:58:07 -810.121815 0.741931 BFGS: 237 20:58:11 -810.139331 0.744542 BFGS: 238 20:58:20 -810.156996 0.747190 BFGS: 239 20:58:43 -810.174900 0.749891 BFGS: 240 20:59:04 -810.193094 0.752656 BFGS: 241 20:59:25 -810.211618 0.755493 BFGS: 242 20:59:48 -810.230526 0.758415 BFGS: 243 20:59:51 -810.249889 0.761439 BFGS: 244 20:59:58 -810.269807 0.764587 BFGS: 245 21:00:11 -810.290402 0.767879 BFGS: 246 21:00:40 -810.311810 0.771338 BFGS: 247 21:00:46 -810.334151 0.774972 BFGS: 248 21:00:47 -810.357558 0.778785 BFGS: 249 21:00:49 -810.383042 0.783056 BFGS: 250 21:00:55 -810.412942 0.788152 BFGS: 251 21:01:24 -810.440705 0.793050 BFGS: 252 21:01:51 -810.469712 0.797714 BFGS: 253 21:02:16 -810.500696 0.802207 BFGS: 254 21:02:17 -810.534731 0.806623 BFGS: 255 21:02:18 -810.565656 0.810881 BFGS: 256 21:02:45 -810.595741 0.814729 BFGS: 257 21:02:57 -810.624595 0.818461 BFGS: 258 21:03:03 -810.652753 0.822003 BFGS: 259 21:03:15 -810.680527 0.825419 BFGS: 260 21:03:33 -810.708088 0.828713 BFGS: 261 21:03:48 -810.735538 0.831902 BFGS: 262 21:04:04 -810.762928 0.834987 BFGS: 263 21:04:05 -810.790282 0.837976 BFGS: 264 21:04:06 -810.817613 0.840871 BFGS: 265 21:04:17 -810.844926 0.843675 BFGS: 266 21:04:26 -810.872221 0.846390 BFGS: 267 21:04:40 -810.899501 0.849019 BFGS: 268 21:05:06 -810.926762 0.851562 BFGS: 269 21:05:20 -810.954005 0.854024 BFGS: 270 21:05:35 -810.981227 0.856404 BFGS: 271 21:05:57 -811.008433 0.858706 BFGS: 272 21:06:02 -811.035611 0.860930 BFGS: 273 21:06:18 -811.062777 0.863080 BFGS: 274 21:06:18 -811.089905 0.865154 BFGS: 275 21:06:19 -811.117037 0.867159 BFGS: 276 21:06:19 -811.144099 0.869086 BFGS: 277 21:06:19 -811.171220 0.870953 BFGS: 278 21:06:21 -811.198167 0.872734 BFGS: 279 21:06:21 -811.225363 0.874473 BFGS: 280 21:06:22 -811.252059 0.876106 BFGS: 281 21:06:37 -811.279536 0.877703 BFGS: 282 21:06:54 -811.306217 0.879216 BFGS: 283 21:06:54 -811.333627 0.880487 BFGS: 284 21:06:55 -811.360541 0.881756 BFGS: 285 21:06:57 -811.388011 0.882861 BFGS: 286 21:06:59 -811.415088 0.883953 BFGS: 287 21:07:01 -811.442581 0.884903 BFGS: 288 21:07:12 -811.469734 0.885840 BFGS: 289 21:07:13 -811.497233 0.886641 BFGS: 290 21:07:13 -811.524407 0.887433 BFGS: 291 21:07:13 -811.551906 0.888087 BFGS: 292 21:07:14 -811.579068 0.888741 BFGS: 293 21:07:16 -811.606566 0.889248 BFGS: 294 21:07:26 -811.633696 0.889769 BFGS: 295 21:07:41 -811.661199 0.890126 BFGS: 296 21:07:41 -811.688287 0.890519 BFGS: 297 21:07:42 -811.715800 0.890723 BFGS: 298 21:07:45 -811.742847 0.890989 BFGS: 299 21:07:50 -811.770374 0.891035 BFGS: 300 21:08:00 -811.797392 0.891170 BFGS: 301 21:08:03 -811.824927 0.891058 BFGS: 302 21:08:04 -811.851929 0.891055 BFGS: 303 21:08:15 -811.879460 0.890786 BFGS: 304 21:08:17 -811.906452 0.890638 BFGS: 305 21:08:21 -811.933955 0.890217 BFGS: 306 21:08:21 -811.960926 0.889920 BFGS: 307 21:08:22 -811.988368 0.889352 BFGS: 308 21:08:34 -812.015295 0.888909 BFGS: 309 21:08:37 -812.042643 0.888201 BFGS: 310 21:08:37 -812.069498 0.887616 BFGS: 311 21:08:40 -812.096723 0.886779 BFGS: 312 21:08:43 -812.123478 0.886058 BFGS: 313 21:08:45 -812.150554 0.885098 BFGS: 314 21:08:54 -812.177185 0.884249 BFGS: 315 21:08:59 -812.204088 0.883174 BFGS: 316 21:09:04 -812.230575 0.882203 BFGS: 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0.206238 BFGS: 9947 22:30:23 -829.551556 0.206238 BFGS: 9948 22:30:23 -829.551556 0.206238 BFGS: 9949 22:30:23 -829.551556 0.206238 BFGS: 9950 22:30:24 -829.551556 0.206238 BFGS: 9951 22:30:24 -829.551556 0.206238 BFGS: 9952 22:30:24 -829.551556 0.206238 BFGS: 9953 22:30:24 -829.551556 0.206238 BFGS: 9954 22:30:24 -829.551556 0.206238 BFGS: 9955 22:30:25 -829.551556 0.206238 BFGS: 9956 22:30:25 -829.551556 0.206238 BFGS: 9957 22:30:25 -829.551556 0.206238 BFGS: 9958 22:30:25 -829.551556 0.206238 BFGS: 9959 22:30:26 -829.551556 0.206238 BFGS: 9960 22:30:26 -829.551556 0.206238 BFGS: 9961 22:30:26 -829.551556 0.206238 BFGS: 9962 22:30:26 -829.551556 0.206238 BFGS: 9963 22:30:27 -829.551556 0.206238 BFGS: 9964 22:30:27 -829.551556 0.206238 BFGS: 9965 22:30:28 -829.551556 0.206238 BFGS: 9966 22:30:28 -829.551556 0.206238 BFGS: 9967 22:30:28 -829.551556 0.206238 BFGS: 9968 22:30:29 -829.551556 0.206238 BFGS: 9969 22:30:29 -829.551556 0.206238 BFGS: 9970 22:30:30 -829.551556 0.206238 BFGS: 9971 22:30:30 -829.551556 0.206238 BFGS: 9972 22:30:31 -829.551556 0.206238 BFGS: 9973 22:30:31 -829.551556 0.206238 BFGS: 9974 22:30:31 -829.551556 0.206238 BFGS: 9975 22:30:31 -829.551556 0.206238 BFGS: 9976 22:30:31 -829.551556 0.206238 BFGS: 9977 22:30:32 -829.551556 0.206238 BFGS: 9978 22:30:32 -829.551556 0.206238 BFGS: 9979 22:30:33 -829.551556 0.206238 BFGS: 9980 22:30:33 -829.551556 0.206238 BFGS: 9981 22:30:33 -829.551556 0.206238 BFGS: 9982 22:30:33 -829.551556 0.206238 BFGS: 9983 22:30:34 -829.551556 0.206238 BFGS: 9984 22:30:34 -829.551556 0.206238 BFGS: 9985 22:30:34 -829.551556 0.206238 BFGS: 9986 22:30:34 -829.551556 0.206238 BFGS: 9987 22:30:35 -829.551556 0.206238 BFGS: 9988 22:30:35 -829.551556 0.206238 BFGS: 9989 22:30:35 -829.551556 0.206238 BFGS: 9990 22:30:35 -829.551556 0.206238 BFGS: 9991 22:30:35 -829.551556 0.206238 BFGS: 9992 22:30:36 -829.551556 0.206238 BFGS: 9993 22:30:36 -829.551556 0.206238 BFGS: 9994 22:30:37 -829.551556 0.206238 BFGS: 9995 22:30:37 -829.551556 0.206238 BFGS: 9996 22:30:37 -829.551556 0.206238 BFGS: 9997 22:30:37 -829.551556 0.206238 BFGS: 9998 22:30:38 -829.551556 0.206238 BFGS: 9999 22:30:38 -829.551556 0.206238 BFGS: 10000 22:30:38 -829.551556 0.206238 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.15375001502106272 eV/Angstrom Maximum stress component: 0.007136229956702247 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'] basis = [[5.15978955e-32 5.86228391e-01 9.17374638e-02] [2.38485234e-32 4.13771609e-01 9.17374638e-02] [0.00000000e+00 5.86228391e-01 9.08262536e-01] [0.00000000e+00 4.13771609e-01 9.08262536e-01] [5.00000000e-01 8.62283912e-02 5.91737464e-01] [5.00000000e-01 9.13771609e-01 5.91737464e-01] [5.00000000e-01 8.62283912e-02 4.08262536e-01] [5.00000000e-01 9.13771609e-01 4.08262536e-01] [7.42281269e-01 9.23707191e-01 1.94349764e-16] [2.57718731e-01 7.62928090e-02 1.94349764e-16] [2.57718731e-01 9.23707191e-01 1.94349764e-16] [7.42281269e-01 7.62928090e-02 1.94349764e-16] [2.42281269e-01 4.23707191e-01 5.00000000e-01] [7.57718731e-01 5.76292809e-01 5.00000000e-01] [7.57718731e-01 4.23707191e-01 5.00000000e-01] [2.42281269e-01 5.76292809e-01 5.00000000e-01] [9.42019657e-01 0.00000000e+00 3.99198397e-01] [5.79803431e-02 0.00000000e+00 3.99198397e-01] [5.79803431e-02 0.00000000e+00 6.00801603e-01] [9.42019657e-01 0.00000000e+00 6.00801603e-01] [4.42019657e-01 5.00000000e-01 8.99198397e-01] [5.57980343e-01 5.00000000e-01 8.99198397e-01] [5.57980343e-01 5.00000000e-01 1.00801603e-01] [4.42019657e-01 5.00000000e-01 1.00801603e-01] [2.76329468e-01 4.03989416e-01 8.01428776e-01] [7.23670532e-01 5.96010584e-01 8.01428776e-01] [7.23670532e-01 4.03989416e-01 1.98571224e-01] [2.76329468e-01 5.96010584e-01 1.98571224e-01] [7.76329468e-01 9.03989416e-01 3.01428776e-01] [2.23670532e-01 9.60105837e-02 3.01428776e-01] [2.23670532e-01 9.03989416e-01 6.98571224e-01] [7.76329468e-01 9.60105837e-02 6.98571224e-01] [7.23670532e-01 5.96010584e-01 1.98571224e-01] [2.76329468e-01 4.03989416e-01 1.98571224e-01] [2.76329468e-01 5.96010584e-01 8.01428776e-01] [7.23670532e-01 4.03989416e-01 8.01428776e-01] [2.23670532e-01 9.60105837e-02 6.98571224e-01] [7.76329468e-01 9.03989416e-01 6.98571224e-01] [7.76329468e-01 9.60105837e-02 3.01428776e-01] [2.23670532e-01 9.03989416e-01 3.01428776e-01] [3.85660971e-01 3.71138978e-01 8.53758835e-01] [6.14339029e-01 6.28861022e-01 8.53758835e-01] [6.14339029e-01 3.71138978e-01 1.46241165e-01] [3.85660971e-01 6.28861022e-01 1.46241165e-01] [8.85660971e-01 8.71138978e-01 3.53758835e-01] [1.14339029e-01 1.28861022e-01 3.53758835e-01] [1.14339029e-01 8.71138978e-01 6.46241165e-01] [8.85660971e-01 1.28861022e-01 6.46241165e-01] [6.14339029e-01 6.28861022e-01 1.46241165e-01] [3.85660971e-01 3.71138978e-01 1.46241165e-01] [3.85660971e-01 6.28861022e-01 8.53758835e-01] [6.14339029e-01 3.71138978e-01 8.53758835e-01] [1.14339029e-01 1.28861022e-01 6.46241165e-01] [8.85660971e-01 8.71138978e-01 6.46241165e-01] [8.85660971e-01 1.28861022e-01 3.53758835e-01] [1.14339029e-01 8.71138978e-01 3.53758835e-01] [2.58545495e-01 3.42502586e-01 6.40449250e-01] [7.41454505e-01 6.57497414e-01 6.40449250e-01] [7.41454505e-01 3.42502586e-01 3.59550750e-01] [2.58545495e-01 6.57497414e-01 3.59550750e-01] [7.58545495e-01 8.42502586e-01 1.40449250e-01] [2.41454505e-01 1.57497414e-01 1.40449250e-01] [2.41454505e-01 8.42502586e-01 8.59550750e-01] [7.58545495e-01 1.57497414e-01 8.59550750e-01] [7.41454505e-01 6.57497414e-01 3.59550750e-01] [2.58545495e-01 3.42502586e-01 3.59550750e-01] [2.58545495e-01 6.57497414e-01 6.40449250e-01] [7.41454505e-01 3.42502586e-01 6.40449250e-01] [2.41454505e-01 1.57497414e-01 8.59550750e-01] [7.58545495e-01 8.42502586e-01 8.59550750e-01] [7.58545495e-01 1.57497414e-01 1.40449250e-01] [2.41454505e-01 8.42502586e-01 1.40449250e-01] [4.39879372e-01 2.45858587e-01 7.99729938e-01] [5.60120628e-01 7.54141413e-01 7.99729938e-01] [5.60120628e-01 2.45858587e-01 2.00270062e-01] [4.39879372e-01 7.54141413e-01 2.00270062e-01] [9.39879372e-01 7.45858587e-01 2.99729938e-01] [6.01206282e-02 2.54141413e-01 2.99729938e-01] [6.01206282e-02 7.45858587e-01 7.00270062e-01] [9.39879372e-01 2.54141413e-01 7.00270062e-01] [5.60120628e-01 7.54141413e-01 2.00270062e-01] [4.39879372e-01 2.45858587e-01 2.00270062e-01] [4.39879372e-01 7.54141413e-01 7.99729938e-01] [5.60120628e-01 2.45858587e-01 7.99729938e-01] [6.01206282e-02 2.54141413e-01 7.00270062e-01] [9.39879372e-01 7.45858587e-01 7.00270062e-01] [9.39879372e-01 2.54141413e-01 2.99729938e-01] [6.01206282e-02 7.45858587e-01 2.99729938e-01] [3.03588325e-01 1.78276506e-01 5.91661368e-01] [6.96411675e-01 8.21723494e-01 5.91661368e-01] [6.96411675e-01 1.78276506e-01 4.08338632e-01] [3.03588325e-01 8.21723494e-01 4.08338632e-01] [8.03588325e-01 6.78276506e-01 9.16613683e-02] [1.96411675e-01 3.21723494e-01 9.16613683e-02] [1.96411675e-01 6.78276506e-01 9.08338632e-01] [8.03588325e-01 3.21723494e-01 9.08338632e-01] [6.96411675e-01 8.21723494e-01 4.08338632e-01] [3.03588325e-01 1.78276506e-01 4.08338632e-01] [3.03588325e-01 8.21723494e-01 5.91661368e-01] [6.96411675e-01 1.78276506e-01 5.91661368e-01] [1.96411675e-01 3.21723494e-01 9.08338632e-01] [8.03588325e-01 6.78276506e-01 9.08338632e-01] [8.03588325e-01 3.21723494e-01 9.16613683e-02] [1.96411675e-01 6.78276506e-01 9.16613683e-02] [4.08030195e-01 1.59774780e-01 6.61344753e-01] [5.91969805e-01 8.40225220e-01 6.61344753e-01] [5.91969805e-01 1.59774780e-01 3.38655247e-01] [4.08030195e-01 8.40225220e-01 3.38655247e-01] [9.08030195e-01 6.59774780e-01 1.61344753e-01] [9.19698055e-02 3.40225220e-01 1.61344753e-01] [9.19698055e-02 6.59774780e-01 8.38655247e-01] [9.08030195e-01 3.40225220e-01 8.38655247e-01] [5.91969805e-01 8.40225220e-01 3.38655247e-01] [4.08030195e-01 1.59774780e-01 3.38655247e-01] [4.08030195e-01 8.40225220e-01 6.61344753e-01] [5.91969805e-01 1.59774780e-01 6.61344753e-01] [9.19698055e-02 3.40225220e-01 8.38655247e-01] [9.08030195e-01 6.59774780e-01 8.38655247e-01] [9.08030195e-01 3.40225220e-01 1.61344753e-01] [9.19698055e-02 6.59774780e-01 1.61344753e-01]] cellpar = Cell([[12.789507645889609, 0.0, 0.0], [0.0, 9.234049726145894, -1.8450338459186846e-32], [0.0, 2.0897059946339684e-31, 8.536012747094107]]) forces = [[ 0.00000000e+00 -2.25772688e-03 9.12905524e-03] [ 0.00000000e+00 2.25772688e-03 9.12905524e-03] [ 0.00000000e+00 -2.25772688e-03 -9.12905524e-03] [ 0.00000000e+00 2.25772688e-03 -9.12905524e-03] [ 0.00000000e+00 -2.25772688e-03 9.12905524e-03] [-5.91160698e-31 2.25772688e-03 9.12905524e-03] [ 0.00000000e+00 -2.25772688e-03 -9.12905524e-03] [ 0.00000000e+00 2.25772688e-03 -9.12905524e-03] [ 1.12303100e-02 7.79018590e-03 -1.55653880e-35] [-1.12303100e-02 -7.79018590e-03 6.73374231e-30] [-1.12303100e-02 7.79018590e-03 -1.55653880e-35] [ 1.12303100e-02 -7.79018590e-03 -6.73371118e-30] [ 1.12303100e-02 7.79018590e-03 -1.55653880e-35] [-1.12303100e-02 -7.79018590e-03 1.34674691e-29] [-1.12303100e-02 7.79018590e-03 -1.55653880e-35] [ 1.12303100e-02 -7.79018590e-03 -1.34674379e-29] [ 4.95426764e-02 3.63873545e-30 -1.41128179e-01] [-4.95426764e-02 -3.64564538e-30 -1.41128179e-01] [-4.95426764e-02 3.64564538e-30 1.41128179e-01] [ 4.95426764e-02 -3.63873545e-30 1.41128179e-01] [ 4.95426764e-02 -3.45496674e-33 -1.41128179e-01] [-4.95426764e-02 -3.45496674e-33 -1.41128179e-01] [-4.95426764e-02 3.45496674e-33 1.41128179e-01] [ 4.95426764e-02 3.45496674e-33 1.41128179e-01] [-3.34902658e-02 5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 -5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 5.77599718e-02 3.05753724e-02] [-3.34902658e-02 -5.77599718e-02 3.05753724e-02] [-3.34902658e-02 5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 -5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 5.77599718e-02 3.05753724e-02] [-3.34902658e-02 -5.77599718e-02 3.05753724e-02] [ 3.34902658e-02 -5.77599718e-02 3.05753724e-02] [-3.34902658e-02 5.77599718e-02 3.05753724e-02] [-3.34902658e-02 -5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 -5.77599718e-02 3.05753724e-02] [-3.34902658e-02 5.77599718e-02 3.05753724e-02] [-3.34902658e-02 -5.77599718e-02 -3.05753724e-02] [ 3.34902658e-02 5.77599718e-02 -3.05753724e-02] [-1.53750015e-01 -1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 -1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 -1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 -1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 1.06946236e-01 -1.40367061e-01] [ 1.53750015e-01 1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 -1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 -1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 -1.06946236e-01 -1.40367061e-01] [-1.53750015e-01 1.06946236e-01 1.40367061e-01] [ 1.53750015e-01 -1.06946236e-01 1.40367061e-01] [ 1.20721204e-01 -1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 -1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 -1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 -1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 1.55213046e-02 1.21189323e-02] [-1.20721204e-01 1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 -1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 -1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 -1.55213046e-02 1.21189323e-02] [ 1.20721204e-01 1.55213046e-02 -1.21189323e-02] [-1.20721204e-01 -1.55213046e-02 -1.21189323e-02] [ 1.25851868e-01 9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 -9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 -9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 -9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 -9.09156595e-02 5.09561456e-02] [-1.25851868e-01 -9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 -9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 -9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 9.09156595e-02 5.09561456e-02] [ 1.25851868e-01 -9.09156595e-02 -5.09561456e-02] [-1.25851868e-01 9.09156595e-02 -5.09561456e-02] [-2.89571787e-02 2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 -2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 -2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 -2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 -2.76976565e-02 -7.01864713e-02] [ 2.89571787e-02 -2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 -2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 -2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 2.76976565e-02 -7.01864713e-02] [-2.89571787e-02 -2.76976565e-02 7.01864713e-02] [ 2.89571787e-02 2.76976565e-02 7.01864713e-02] [-6.28558988e-02 -4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 -4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 -4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 -4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 4.00393517e-02 -4.62830759e-02] [ 6.28558988e-02 4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 -4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 -4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 -4.00393517e-02 -4.62830759e-02] [-6.28558988e-02 4.00393517e-02 4.62830759e-02] [ 6.28558988e-02 -4.00393517e-02 4.62830759e-02]] stress = [ 4.58755323e-05 7.13622996e-03 6.04724911e-03 -4.81956937e-35 0.00000000e+00 0.00000000e+00] energy per atom = -6.912929633178604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0