element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 15:21:07 -1785.771819 0.776132 BFGS: 1 15:21:11 -1787.398824 0.716155 BFGS: 2 15:21:20 -1791.079457 0.674143 BFGS: 3 15:21:50 -1792.407560 0.493359 BFGS: 4 15:22:27 -1793.049920 0.116361 BFGS: 5 15:22:34 -1793.079452 0.049597 BFGS: 6 15:22:55 -1793.083954 0.052579 BFGS: 7 15:23:21 -1793.092852 0.060466 BFGS: 8 15:23:32 -1793.111484 0.083373 BFGS: 9 15:23:47 -1793.143975 0.110730 BFGS: 10 15:24:09 -1793.180712 0.112677 BFGS: 11 15:24:17 -1793.213836 0.073519 BFGS: 12 15:24:30 -1793.227302 0.043731 BFGS: 13 15:24:49 -1793.230431 0.041745 BFGS: 14 15:25:06 -1793.232205 0.041757 BFGS: 15 15:25:25 -1793.232593 0.042577 BFGS: 16 15:25:30 -1793.232909 0.043337 BFGS: 17 15:25:46 -1793.233305 0.043842 BFGS: 18 15:26:06 -1793.233776 0.043814 BFGS: 19 15:26:16 -1793.234293 0.043270 BFGS: 20 15:26:32 -1793.235013 0.042402 BFGS: 21 15:26:49 -1793.236393 0.041185 BFGS: 22 15:27:05 -1793.239537 0.044001 BFGS: 23 15:27:19 -1793.243461 0.059611 BFGS: 24 15:27:29 -1793.247846 0.070039 BFGS: 25 15:27:46 -1793.252581 0.077322 BFGS: 26 15:28:03 -1793.257566 0.082577 BFGS: 27 15:28:21 -1793.262729 0.086446 BFGS: 28 15:28:39 -1793.268022 0.089331 BFGS: 29 15:28:53 -1793.273407 0.091497 BFGS: 30 15:29:07 -1793.278860 0.093129 BFGS: 31 15:29:16 -1793.284361 0.094359 BFGS: 32 15:29:31 -1793.289896 0.095282 BFGS: 33 15:29:45 -1793.295455 0.095968 BFGS: 34 15:30:04 -1793.301028 0.096470 BFGS: 35 15:30:18 -1793.306612 0.096826 BFGS: 36 15:30:36 -1793.312201 0.097064 BFGS: 37 15:30:49 -1793.317792 0.097210 BFGS: 38 15:31:05 -1793.323381 0.097277 BFGS: 39 15:31:17 -1793.328967 0.097276 BFGS: 40 15:31:35 -1793.334549 0.097212 BFGS: 41 15:31:55 -1793.340124 0.097092 BFGS: 42 15:32:07 -1793.345691 0.096927 BFGS: 43 15:32:20 -1793.351247 0.096724 BFGS: 44 15:32:30 -1793.356793 0.096488 BFGS: 45 15:32:47 -1793.362326 0.096224 BFGS: 46 15:33:01 -1793.367846 0.095936 BFGS: 47 15:33:13 -1793.373353 0.095628 BFGS: 48 15:33:27 -1793.378845 0.095301 BFGS: 49 15:33:37 -1793.384321 0.094959 BFGS: 50 15:33:49 -1793.389782 0.094602 BFGS: 51 15:34:07 -1793.395226 0.094232 BFGS: 52 15:34:22 -1793.400654 0.093852 BFGS: 53 15:34:38 -1793.406063 0.093461 BFGS: 54 15:34:57 -1793.411454 0.093061 BFGS: 55 15:35:13 -1793.416827 0.092652 BFGS: 56 15:35:30 -1793.422180 0.092237 BFGS: 57 15:35:43 -1793.427514 0.091815 BFGS: 58 15:35:57 -1793.432827 0.091387 BFGS: 59 15:36:10 -1793.438120 0.090953 BFGS: 60 15:36:26 -1793.443391 0.090515 BFGS: 61 15:36:39 -1793.448641 0.090073 BFGS: 62 15:36:54 -1793.453870 0.089627 BFGS: 63 15:37:13 -1793.459076 0.089178 BFGS: 64 15:37:30 -1793.464259 0.088726 BFGS: 65 15:37:47 -1793.469420 0.088272 BFGS: 66 15:38:04 -1793.474557 0.087816 BFGS: 67 15:38:17 -1793.479671 0.087359 BFGS: 68 15:38:30 -1793.484761 0.086900 BFGS: 69 15:38:47 -1793.489827 0.086441 BFGS: 70 15:39:01 -1793.494870 0.085981 BFGS: 71 15:39:19 -1793.499887 0.085520 BFGS: 72 15:39:36 -1793.504880 0.085060 BFGS: 73 15:39:51 -1793.509849 0.084600 BFGS: 74 15:40:05 -1793.514793 0.084141 BFGS: 75 15:40:18 -1793.519711 0.083682 BFGS: 76 15:40:32 -1793.524605 0.083225 BFGS: 77 15:40:47 -1793.529474 0.082768 BFGS: 78 15:41:01 -1793.534317 0.082313 BFGS: 79 15:41:13 -1793.539136 0.081860 BFGS: 80 15:41:31 -1793.543929 0.081408 BFGS: 81 15:41:47 -1793.548697 0.080959 BFGS: 82 15:41:58 -1793.553440 0.080512 BFGS: 83 15:42:12 -1793.558158 0.080066 BFGS: 84 15:42:27 -1793.562850 0.079624 BFGS: 85 15:42:39 -1793.567518 0.079184 BFGS: 86 15:42:52 -1793.572160 0.078746 BFGS: 87 15:43:05 -1793.576778 0.078312 BFGS: 88 15:43:18 -1793.581371 0.077880 BFGS: 89 15:43:31 -1793.585939 0.077451 BFGS: 90 15:43:44 -1793.590483 0.077026 BFGS: 91 15:43:58 -1793.595003 0.076603 BFGS: 92 15:44:11 -1793.599498 0.076184 BFGS: 93 15:44:26 -1793.603969 0.075768 BFGS: 94 15:44:37 -1793.608415 0.075356 BFGS: 95 15:44:44 -1793.612839 0.074947 BFGS: 96 15:44:55 -1793.617238 0.074542 BFGS: 97 15:45:10 -1793.621614 0.074140 BFGS: 98 15:45:24 -1793.625967 0.073742 BFGS: 99 15:45:32 -1793.630297 0.073348 BFGS: 100 15:45:44 -1793.634603 0.072958 BFGS: 101 15:45:57 -1793.638887 0.072571 BFGS: 102 15:46:11 -1793.643149 0.072189 BFGS: 103 15:46:21 -1793.647388 0.071810 BFGS: 104 15:46:36 -1793.651606 0.071435 BFGS: 105 15:46:43 -1793.655801 0.071064 BFGS: 106 15:46:56 -1793.659975 0.070697 BFGS: 107 15:47:09 -1793.664127 0.070333 BFGS: 108 15:47:18 -1793.668258 0.069974 BFGS: 109 15:47:30 -1793.672369 0.069619 BFGS: 110 15:47:42 -1793.676458 0.069268 BFGS: 111 15:47:53 -1793.680528 0.068921 BFGS: 112 15:48:05 -1793.684577 0.068578 BFGS: 113 15:48:18 -1793.688605 0.068239 BFGS: 114 15:48:28 -1793.692615 0.067904 BFGS: 115 15:48:40 -1793.696604 0.067572 BFGS: 116 15:48:49 -1793.700575 0.067245 BFGS: 117 15:49:01 -1793.704526 0.066922 BFGS: 118 15:49:15 -1793.708459 0.066603 BFGS: 119 15:49:28 -1793.712373 0.066288 BFGS: 120 15:49:37 -1793.716268 0.065977 BFGS: 121 15:49:47 -1793.720146 0.065670 BFGS: 122 15:49:57 -1793.724005 0.065367 BFGS: 123 15:50:08 -1793.727848 0.065068 BFGS: 124 15:50:23 -1793.731672 0.064772 BFGS: 125 15:50:34 -1793.735480 0.064481 BFGS: 126 15:50:47 -1793.739270 0.064193 BFGS: 127 15:50:55 -1793.743045 0.063910 BFGS: 128 15:51:05 -1793.746802 0.063630 BFGS: 129 15:51:17 -1793.750543 0.063354 BFGS: 130 15:51:29 -1793.754269 0.063082 BFGS: 131 15:51:42 -1793.757978 0.062813 BFGS: 132 15:51:54 -1793.761673 0.062548 BFGS: 133 15:52:04 -1793.765351 0.062287 BFGS: 134 15:52:16 -1793.769015 0.062030 BFGS: 135 15:52:28 -1793.772664 0.061776 BFGS: 136 15:52:42 -1793.776298 0.061526 BFGS: 137 15:52:55 -1793.779918 0.061280 BFGS: 138 15:53:04 -1793.783524 0.061037 BFGS: 139 15:53:17 -1793.787116 0.060798 BFGS: 140 15:53:31 -1793.790690 0.060562 BFGS: 141 15:53:43 -1793.794250 0.060293 BFGS: 142 15:53:54 -1793.797793 0.060007 BFGS: 143 15:53:59 -1793.801318 0.059710 BFGS: 144 15:54:09 -1793.804825 0.059407 BFGS: 145 15:54:20 -1793.808314 0.059099 BFGS: 146 15:54:30 -1793.811785 0.058789 BFGS: 147 15:54:39 -1793.815238 0.058478 BFGS: 148 15:54:54 -1793.818672 0.058167 BFGS: 149 15:55:05 -1793.822088 0.057856 BFGS: 150 15:55:08 -1793.825486 0.057547 BFGS: 151 15:55:20 -1793.828867 0.057240 BFGS: 152 15:55:31 -1793.832229 0.056935 BFGS: 153 15:55:43 -1793.835574 0.056633 BFGS: 154 15:55:52 -1793.838902 0.056334 BFGS: 155 15:55:59 -1793.842213 0.056038 BFGS: 156 15:56:12 -1793.845506 0.055745 BFGS: 157 15:56:25 -1793.848783 0.055456 BFGS: 158 15:56:33 -1793.852043 0.055170 BFGS: 159 15:56:44 -1793.855287 0.054891 BFGS: 160 15:56:54 -1793.858513 0.054614 BFGS: 161 15:57:05 -1793.861724 0.054334 BFGS: 162 15:57:18 -1793.864917 0.054054 BFGS: 163 15:57:30 -1793.868095 0.053775 BFGS: 164 15:57:39 -1793.871257 0.053497 BFGS: 165 15:57:48 -1793.874402 0.053222 BFGS: 166 15:57:59 -1793.877532 0.052948 BFGS: 167 15:58:09 -1793.880646 0.052678 BFGS: 168 15:58:18 -1793.883745 0.052411 BFGS: 169 15:58:25 -1793.886828 0.052147 BFGS: 170 15:58:32 -1793.889897 0.051886 BFGS: 171 15:58:38 -1793.892951 0.051629 BFGS: 172 15:58:45 -1793.895990 0.051375 BFGS: 173 15:58:52 -1793.899015 0.051124 BFGS: 174 15:58:58 -1793.902025 0.050877 BFGS: 175 15:59:07 -1793.905022 0.050634 BFGS: 176 15:59:14 -1793.908005 0.050394 BFGS: 177 15:59:23 -1793.910975 0.050158 BFGS: 178 15:59:33 -1793.913930 0.049925 BFGS: 179 15:59:42 -1793.916873 0.049692 BFGS: 180 15:59:53 -1793.919802 0.049457 BFGS: 181 16:00:03 -1793.922717 0.049220 BFGS: 182 16:00:12 -1793.925619 0.048983 BFGS: 183 16:00:16 -1793.928506 0.048745 BFGS: 184 16:00:27 -1793.931380 0.048509 BFGS: 185 16:00:40 -1793.934240 0.048273 BFGS: 186 16:00:51 -1793.937087 0.048040 BFGS: 187 16:01:02 -1793.939921 0.047809 BFGS: 188 16:01:14 -1793.942741 0.047580 BFGS: 189 16:01:23 -1793.945548 0.047354 BFGS: 190 16:01:34 -1793.948343 0.047130 BFGS: 191 16:01:44 -1793.951125 0.046909 BFGS: 192 16:01:57 -1793.953894 0.046692 BFGS: 193 16:02:09 -1793.956652 0.046477 BFGS: 194 16:02:21 -1793.959397 0.046266 BFGS: 195 16:02:33 -1793.962130 0.046057 BFGS: 196 16:02:45 -1793.964852 0.045852 BFGS: 197 16:02:57 -1793.967562 0.045649 BFGS: 198 16:03:09 -1793.970261 0.045450 BFGS: 199 16:03:18 -1793.972948 0.045254 BFGS: 200 16:03:29 -1793.975625 0.045061 BFGS: 201 16:03:37 -1793.978291 0.044871 BFGS: 202 16:03:47 -1793.980946 0.044683 BFGS: 203 16:03:54 -1793.983591 0.044499 BFGS: 204 16:04:01 -1793.986225 0.044318 BFGS: 205 16:04:07 -1793.988850 0.044140 BFGS: 206 16:04:16 -1793.991464 0.043964 BFGS: 207 16:04:24 -1793.994069 0.043792 BFGS: 208 16:04:29 -1793.996664 0.043622 BFGS: 209 16:04:36 -1793.999250 0.043455 BFGS: 210 16:04:44 -1794.001827 0.043291 BFGS: 211 16:04:50 -1794.004394 0.043130 BFGS: 212 16:04:56 -1794.006953 0.042971 BFGS: 213 16:05:01 -1794.009502 0.042815 BFGS: 214 16:05:08 -1794.012044 0.042662 BFGS: 215 16:05:14 -1794.014576 0.042512 BFGS: 216 16:05:21 -1794.017101 0.042363 BFGS: 217 16:05:27 -1794.019617 0.042218 BFGS: 218 16:05:36 -1794.022125 0.042075 BFGS: 219 16:05:46 -1794.024625 0.041934 BFGS: 220 16:05:57 -1794.027118 0.041796 BFGS: 221 16:06:06 -1794.029603 0.041660 BFGS: 222 16:06:16 -1794.032081 0.041527 BFGS: 223 16:06:24 -1794.034551 0.041396 BFGS: 224 16:06:31 -1794.037014 0.041267 BFGS: 225 16:06:42 -1794.039470 0.041140 BFGS: 226 16:06:53 -1794.041919 0.041016 BFGS: 227 16:07:01 -1794.044361 0.040894 BFGS: 228 16:07:11 -1794.046796 0.040774 BFGS: 229 16:07:21 -1794.049225 0.040656 BFGS: 230 16:07:29 -1794.051648 0.040540 BFGS: 231 16:07:38 -1794.054064 0.040426 BFGS: 232 16:07:45 -1794.056474 0.040314 BFGS: 233 16:07:55 -1794.058877 0.040204 BFGS: 234 16:08:05 -1794.061275 0.040096 BFGS: 235 16:08:12 -1794.063667 0.039989 BFGS: 236 16:08:18 -1794.066053 0.039885 BFGS: 237 16:08:27 -1794.068433 0.039782 BFGS: 238 16:08:34 -1794.070808 0.039682 BFGS: 239 16:08:43 -1794.073178 0.039582 BFGS: 240 16:08:47 -1794.075541 0.039485 BFGS: 241 16:08:56 -1794.077900 0.039389 BFGS: 242 16:09:04 -1794.080253 0.039295 BFGS: 243 16:09:10 -1794.082602 0.039202 BFGS: 244 16:09:18 -1794.084945 0.039111 BFGS: 245 16:09:29 -1794.087283 0.039022 BFGS: 246 16:09:38 -1794.089616 0.038934 BFGS: 247 16:09:45 -1794.091945 0.038847 BFGS: 248 16:09:50 -1794.094269 0.038762 BFGS: 249 16:09:57 -1794.096588 0.038678 BFGS: 250 16:10:03 -1794.098903 0.038595 BFGS: 251 16:10:09 -1794.101213 0.038514 BFGS: 252 16:10:16 -1794.103518 0.038434 BFGS: 253 16:10:24 -1794.105820 0.038355 BFGS: 254 16:10:27 -1794.108117 0.038277 BFGS: 255 16:10:33 -1794.110410 0.038201 BFGS: 256 16:10:40 -1794.112698 0.038126 BFGS: 257 16:10:48 -1794.114983 0.038051 BFGS: 258 16:10:54 -1794.117263 0.037978 BFGS: 259 16:11:01 -1794.119540 0.037906 BFGS: 260 16:11:09 -1794.121813 0.037835 BFGS: 261 16:11:19 -1794.124081 0.037765 BFGS: 262 16:11:25 -1794.126346 0.037695 BFGS: 263 16:11:35 -1794.128607 0.037627 BFGS: 264 16:11:43 -1794.130865 0.037559 BFGS: 265 16:11:54 -1794.133118 0.037493 BFGS: 266 16:12:02 -1794.135368 0.037427 BFGS: 267 16:12:09 -1794.137615 0.037362 BFGS: 268 16:12:15 -1794.139858 0.037297 BFGS: 269 16:12:20 -1794.142097 0.037234 BFGS: 270 16:12:30 -1794.144333 0.037171 BFGS: 271 16:12:35 -1794.146565 0.037109 BFGS: 272 16:12:42 -1794.148794 0.037047 BFGS: 273 16:12:49 -1794.151020 0.036986 BFGS: 274 16:12:57 -1794.153242 0.036926 BFGS: 275 16:13:04 -1794.155461 0.036866 BFGS: 276 16:13:14 -1794.157677 0.036807 BFGS: 277 16:13:21 -1794.159889 0.036748 BFGS: 278 16:13:29 -1794.162098 0.036689 BFGS: 279 16:13:33 -1794.164304 0.036632 BFGS: 280 16:13:38 -1794.166507 0.036574 BFGS: 281 16:13:44 -1794.168706 0.036517 BFGS: 282 16:13:53 -1794.170903 0.036460 BFGS: 283 16:13:59 -1794.173096 0.036404 BFGS: 284 16:14:06 -1794.175286 0.036348 BFGS: 285 16:14:11 -1794.177473 0.036292 BFGS: 286 16:14:18 -1794.179657 0.036237 BFGS: 287 16:14:26 -1794.181837 0.036182 BFGS: 288 16:14:31 -1794.184015 0.036127 BFGS: 289 16:14:38 -1794.186189 0.036072 BFGS: 290 16:14:45 -1794.188361 0.036018 BFGS: 291 16:14:53 -1794.190529 0.035963 BFGS: 292 16:14:59 -1794.192695 0.035909 BFGS: 293 16:15:06 -1794.194857 0.035855 BFGS: 294 16:15:12 -1794.197016 0.035801 BFGS: 295 16:15:19 -1794.199173 0.035747 BFGS: 296 16:15:24 -1794.201326 0.035693 BFGS: 297 16:15:32 -1794.203476 0.035640 BFGS: 298 16:15:39 -1794.205623 0.035586 BFGS: 299 16:15:46 -1794.207767 0.035532 BFGS: 300 16:15:51 -1794.209908 0.035479 BFGS: 301 16:15:56 -1794.212046 0.035425 BFGS: 302 16:16:01 -1794.214181 0.035371 BFGS: 303 16:16:06 -1794.216313 0.035318 BFGS: 304 16:16:11 -1794.218442 0.035264 BFGS: 305 16:16:14 -1794.220568 0.035210 BFGS: 306 16:16:18 -1794.222690 0.035156 BFGS: 307 16:16:22 -1794.224810 0.035102 BFGS: 308 16:16:31 -1794.226926 0.035048 BFGS: 309 16:16:36 -1794.229040 0.034994 BFGS: 310 16:16:43 -1794.231150 0.034939 BFGS: 311 16:16:47 -1794.233257 0.034884 BFGS: 312 16:16:52 -1794.235361 0.034830 BFGS: 313 16:16:57 -1794.237462 0.034775 BFGS: 314 16:17:00 -1794.239559 0.034719 BFGS: 315 16:17:06 -1794.241654 0.034668 BFGS: 316 16:17:13 -1794.243743 0.034635 BFGS: 317 16:17:18 -1794.245828 0.034574 BFGS: 318 16:17:23 -1794.247907 0.034503 BFGS: 319 16:17:29 -1794.249981 0.034424 BFGS: 320 16:17:37 -1794.252049 0.034340 BFGS: 321 16:17:44 -1794.254112 0.034252 BFGS: 322 16:17:50 -1794.256168 0.034161 BFGS: 323 16:17:54 -1794.258219 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713 16:45:25 -1794.559085 0.000131 BFGS: 714 16:45:27 -1794.559097 0.000124 BFGS: 715 16:45:30 -1794.559108 0.000117 BFGS: 716 16:45:33 -1794.559118 0.000109 BFGS: 717 16:45:36 -1794.559127 0.000102 BFGS: 718 16:45:39 -1794.559136 0.000095 BFGS: 719 16:45:42 -1794.559144 0.000089 BFGS: 720 16:45:44 -1794.559151 0.000082 BFGS: 721 16:45:47 -1794.559158 0.000075 BFGS: 722 16:45:50 -1794.559163 0.000068 BFGS: 723 16:45:53 -1794.559168 0.000061 BFGS: 724 16:45:56 -1794.559173 0.000056 BFGS: 725 16:45:59 -1794.559176 0.000055 BFGS: 726 16:46:02 -1794.559179 0.000053 BFGS: 727 16:46:05 -1794.559182 0.000051 BFGS: 728 16:46:08 -1794.559183 0.000047 BFGS: 729 16:46:11 -1794.559185 0.000041 BFGS: 730 16:46:14 -1794.559185 0.000032 BFGS: 731 16:46:17 -1794.559185 0.000022 BFGS: 732 16:46:20 -1794.559185 0.000018 BFGS: 733 16:46:22 -1794.559185 0.000012 BFGS: 734 16:46:25 -1794.559185 0.000010 BFGS: 735 16:46:28 -1794.559185 0.000009 BFGS: 736 16:46:31 -1794.559185 0.000004 BFGS: 737 16:46:34 -1794.559185 0.000002 BFGS: 738 16:46:37 -1794.559185 0.000000 BFGS: 739 16:46:40 -1794.559185 0.000000 BFGS: 740 16:46:43 -1794.559185 0.000000 BFGS: 741 16:46:46 -1794.559185 0.000000 Minimization converged after 741 steps. Maximum force component: 4.486099227877198e-09 eV/Angstrom Maximum stress component: 3.3020213015210875e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.00000000e+00 4.17035218e-02 7.91131516e-01] [0.00000000e+00 9.58296478e-01 7.91131516e-01] [1.76086061e-35 4.17035218e-02 2.08868484e-01] [1.68312500e-35 9.58296478e-01 2.08868484e-01] [7.91131516e-01 1.00000000e+00 4.17035218e-02] [7.91131516e-01 1.00000000e+00 9.58296478e-01] [2.08868484e-01 1.00000000e+00 4.17035218e-02] [2.08868484e-01 1.00000000e+00 9.58296478e-01] [4.17035218e-02 7.91131516e-01 0.00000000e+00] [9.58296478e-01 7.91131516e-01 0.00000000e+00] [4.17035218e-02 2.08868484e-01 1.69711880e-35] [9.58296478e-01 2.08868484e-01 1.66481483e-35] [0.00000000e+00 5.41703522e-01 2.91131516e-01] [7.11608488e-35 4.58296478e-01 2.91131516e-01] [2.84952230e-36 5.41703522e-01 7.08868484e-01] [1.30165956e-35 4.58296478e-01 7.08868484e-01] [7.91131516e-01 5.00000000e-01 5.41703522e-01] [7.91131516e-01 5.00000000e-01 4.58296478e-01] [2.08868484e-01 5.00000000e-01 5.41703522e-01] [2.08868484e-01 5.00000000e-01 4.58296478e-01] [4.17035218e-02 2.91131516e-01 5.00000000e-01] [9.58296478e-01 2.91131516e-01 5.00000000e-01] [4.17035218e-02 7.08868484e-01 5.00000000e-01] [9.58296478e-01 7.08868484e-01 5.00000000e-01] [5.00000000e-01 4.17035218e-02 2.91131516e-01] [5.00000000e-01 9.58296478e-01 2.91131516e-01] [5.00000000e-01 4.17035218e-02 7.08868484e-01] [5.00000000e-01 9.58296478e-01 7.08868484e-01] [2.91131516e-01 1.00000000e+00 5.41703522e-01] [2.91131516e-01 1.00000000e+00 4.58296478e-01] [7.08868484e-01 1.00000000e+00 5.41703522e-01] [7.08868484e-01 1.00000000e+00 4.58296478e-01] [5.41703522e-01 7.91131516e-01 5.00000000e-01] [4.58296478e-01 7.91131516e-01 5.00000000e-01] [5.41703522e-01 2.08868484e-01 5.00000000e-01] [4.58296478e-01 2.08868484e-01 5.00000000e-01] [5.00000000e-01 5.41703522e-01 7.91131516e-01] [5.00000000e-01 4.58296478e-01 7.91131516e-01] [5.00000000e-01 5.41703522e-01 2.08868484e-01] [5.00000000e-01 4.58296478e-01 2.08868484e-01] [2.91131516e-01 5.00000000e-01 4.17035218e-02] [2.91131516e-01 5.00000000e-01 9.58296478e-01] [7.08868484e-01 5.00000000e-01 4.17035218e-02] [7.08868484e-01 5.00000000e-01 9.58296478e-01] [5.41703522e-01 2.91131516e-01 0.00000000e+00] [4.58296478e-01 2.91131516e-01 0.00000000e+00] [5.41703522e-01 7.08868484e-01 1.72881773e-35] [4.58296478e-01 7.08868484e-01 1.65865606e-35] [5.85395672e-01 8.18134750e-01 5.70695384e-01] [4.14604328e-01 1.81865250e-01 5.70695384e-01] [4.14604328e-01 8.18134750e-01 4.29304616e-01] [5.85395672e-01 1.81865250e-01 4.29304616e-01] [5.70695384e-01 5.85395672e-01 8.18134750e-01] [5.70695384e-01 4.14604328e-01 1.81865250e-01] [4.29304616e-01 4.14604328e-01 8.18134750e-01] [4.29304616e-01 5.85395672e-01 1.81865250e-01] [8.18134750e-01 5.70695384e-01 5.85395672e-01] [1.81865250e-01 5.70695384e-01 4.14604328e-01] [8.18134750e-01 4.29304616e-01 4.14604328e-01] [1.81865250e-01 4.29304616e-01 5.85395672e-01] [5.85395672e-01 3.18134750e-01 7.06953843e-02] [4.14604328e-01 6.81865250e-01 7.06953843e-02] [4.14604328e-01 3.18134750e-01 9.29304616e-01] [5.85395672e-01 6.81865250e-01 9.29304616e-01] [5.70695384e-01 8.53956722e-02 3.18134750e-01] [5.70695384e-01 9.14604328e-01 6.81865250e-01] [4.29304616e-01 9.14604328e-01 3.18134750e-01] [4.29304616e-01 8.53956722e-02 6.81865250e-01] [8.18134750e-01 7.06953843e-02 8.53956722e-02] [1.81865250e-01 7.06953843e-02 9.14604328e-01] [8.18134750e-01 9.29304616e-01 9.14604328e-01] [1.81865250e-01 9.29304616e-01 8.53956722e-02] [8.53956722e-02 8.18134750e-01 7.06953843e-02] [9.14604328e-01 1.81865250e-01 7.06953843e-02] [9.14604328e-01 8.18134750e-01 9.29304616e-01] [8.53956722e-02 1.81865250e-01 9.29304616e-01] [7.06953843e-02 5.85395672e-01 3.18134750e-01] [7.06953843e-02 4.14604328e-01 6.81865250e-01] [9.29304616e-01 4.14604328e-01 3.18134750e-01] [9.29304616e-01 5.85395672e-01 6.81865250e-01] [3.18134750e-01 5.70695384e-01 8.53956722e-02] [6.81865250e-01 5.70695384e-01 9.14604328e-01] [3.18134750e-01 4.29304616e-01 9.14604328e-01] [6.81865250e-01 4.29304616e-01 8.53956722e-02] [8.53956722e-02 3.18134750e-01 5.70695384e-01] [9.14604328e-01 6.81865250e-01 5.70695384e-01] [9.14604328e-01 3.18134750e-01 4.29304616e-01] [8.53956722e-02 6.81865250e-01 4.29304616e-01] [7.06953843e-02 8.53956722e-02 8.18134750e-01] [7.06953843e-02 9.14604328e-01 1.81865250e-01] [9.29304616e-01 9.14604328e-01 8.18134750e-01] [9.29304616e-01 8.53956722e-02 1.81865250e-01] [3.18134750e-01 7.06953843e-02 5.85395672e-01] [6.81865250e-01 7.06953843e-02 4.14604328e-01] [3.18134750e-01 9.29304616e-01 4.14604328e-01] [6.81865250e-01 9.29304616e-01 5.85395672e-01] [4.14604328e-01 1.81865250e-01 4.29304616e-01] 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[1.81865250e-01 7.06953843e-02 8.53956722e-02] [8.18134750e-01 7.06953843e-02 9.14604328e-01] [9.14604328e-01 1.81865250e-01 9.29304616e-01] [8.53956722e-02 8.18134750e-01 9.29304616e-01] [8.53956722e-02 1.81865250e-01 7.06953843e-02] [9.14604328e-01 8.18134750e-01 7.06953843e-02] [9.29304616e-01 4.14604328e-01 6.81865250e-01] [9.29304616e-01 5.85395672e-01 3.18134750e-01] [7.06953843e-02 5.85395672e-01 6.81865250e-01] [7.06953843e-02 4.14604328e-01 3.18134750e-01] [6.81865250e-01 4.29304616e-01 9.14604328e-01] [3.18134750e-01 4.29304616e-01 8.53956722e-02] [6.81865250e-01 5.70695384e-01 8.53956722e-02] [3.18134750e-01 5.70695384e-01 9.14604328e-01] [9.14604328e-01 6.81865250e-01 4.29304616e-01] [8.53956722e-02 3.18134750e-01 4.29304616e-01] [8.53956722e-02 6.81865250e-01 5.70695384e-01] [9.14604328e-01 3.18134750e-01 5.70695384e-01] [9.29304616e-01 9.14604328e-01 1.81865250e-01] [9.29304616e-01 8.53956722e-02 8.18134750e-01] [7.06953843e-02 8.53956722e-02 1.81865250e-01] [7.06953843e-02 9.14604328e-01 8.18134750e-01] [6.81865250e-01 9.29304616e-01 4.14604328e-01] [3.18134750e-01 9.29304616e-01 5.85395672e-01] [6.81865250e-01 7.06953843e-02 5.85395672e-01] [3.18134750e-01 7.06953843e-02 4.14604328e-01] [6.56091057e-01 3.61826900e-01 4.36921504e-02] [3.43908943e-01 6.38173100e-01 4.36921504e-02] [3.43908943e-01 3.61826900e-01 9.56307850e-01] [6.56091057e-01 6.38173100e-01 9.56307850e-01] [4.36921504e-02 6.56091057e-01 3.61826900e-01] [4.36921504e-02 3.43908943e-01 6.38173100e-01] [9.56307850e-01 3.43908943e-01 3.61826900e-01] [9.56307850e-01 6.56091057e-01 6.38173100e-01] [3.61826900e-01 4.36921504e-02 6.56091057e-01] [6.38173100e-01 4.36921504e-02 3.43908943e-01] [3.61826900e-01 9.56307850e-01 3.43908943e-01] [6.38173100e-01 9.56307850e-01 6.56091057e-01] [6.56091057e-01 8.61826900e-01 5.43692150e-01] [3.43908943e-01 1.38173100e-01 5.43692150e-01] [3.43908943e-01 8.61826900e-01 4.56307850e-01] [6.56091057e-01 1.38173100e-01 4.56307850e-01] 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-4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [-4.48609923e-09 -2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 -1.13174218e-09] [ 1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 4.48609923e-09 -2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [-4.48609923e-09 -2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 -1.13174218e-09] [ 1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 4.48609923e-09 -2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 2.49351670e-09] [-2.49351670e-09 1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 4.48609923e-09] [ 2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09] [ 4.48609923e-09 2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 -2.49351670e-09 -1.13174218e-09] [-4.48609923e-09 2.49351670e-09 1.13174218e-09] [ 4.48609923e-09 -2.49351670e-09 1.13174218e-09] [-1.13174218e-09 4.48609923e-09 2.49351670e-09] [-1.13174218e-09 -4.48609923e-09 -2.49351670e-09] [ 1.13174218e-09 -4.48609923e-09 2.49351670e-09] [ 1.13174218e-09 4.48609923e-09 -2.49351670e-09] [ 2.49351670e-09 -1.13174218e-09 4.48609923e-09] [-2.49351670e-09 -1.13174218e-09 -4.48609923e-09] [ 2.49351670e-09 1.13174218e-09 -4.48609923e-09] [-2.49351670e-09 1.13174218e-09 4.48609923e-09]] stress = [ 3.30202130e-11 3.30202130e-11 3.30202130e-11 0.00000000e+00 0.00000000e+00 -8.60837157e-67] energy per atom = -0.1147714670538619 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0