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: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== 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 16:05:40 -821.432540 2.016554 BFGS: 1 16:05:40 -822.104279 1.437426 BFGS: 2 16:05:40 -822.535774 0.419901 BFGS: 3 16:05:41 -822.630836 0.294419 BFGS: 4 16:05:41 -822.712323 0.193604 BFGS: 5 16:05:41 -822.748007 0.113751 BFGS: 6 16:05:42 -822.759229 0.090582 BFGS: 7 16:05:42 -822.769730 0.090211 BFGS: 8 16:05:43 -822.775790 0.061704 BFGS: 9 16:05:43 -822.778407 0.061828 BFGS: 10 16:05:43 -822.780658 0.063435 BFGS: 11 16:05:44 -822.783157 0.066478 BFGS: 12 16:05:44 -822.785462 0.068594 BFGS: 13 16:05:45 -822.787065 0.069404 BFGS: 14 16:05:45 -822.788050 0.069444 BFGS: 15 16:05:45 -822.788692 0.069057 BFGS: 16 16:05:46 -822.789109 0.069194 BFGS: 17 16:05:46 -822.789493 0.069008 BFGS: 18 16:05:46 -822.790068 0.068883 BFGS: 19 16:05:46 -822.791014 0.067735 BFGS: 20 16:05:46 -822.792342 0.065530 BFGS: 21 16:05:46 -822.793818 0.061695 BFGS: 22 16:05:47 -822.795404 0.057117 BFGS: 23 16:05:47 -822.797611 0.059290 BFGS: 24 16:05:47 -822.800188 0.062091 BFGS: 25 16:05:48 -822.802911 0.059159 BFGS: 26 16:05:49 -822.805662 0.056572 BFGS: 27 16:05:49 -822.808345 0.052906 BFGS: 28 16:05:49 -822.810905 0.049566 BFGS: 29 16:05:50 -822.813318 0.051715 BFGS: 30 16:05:50 -822.815578 0.052558 BFGS: 31 16:05:50 -822.817680 0.052024 BFGS: 32 16:05:50 -822.819619 0.050009 BFGS: 33 16:05:50 -822.821381 0.046372 BFGS: 34 16:05:50 -822.822941 0.040876 BFGS: 35 16:05:50 -822.824259 0.033475 BFGS: 36 16:05:50 -822.825262 0.030824 BFGS: 37 16:05:50 -822.825725 0.028847 BFGS: 38 16:05:51 -822.825928 0.028395 BFGS: 39 16:05:51 -822.826108 0.028547 BFGS: 40 16:05:51 -822.826176 0.028874 BFGS: 41 16:05:51 -822.826272 0.029250 BFGS: 42 16:05:51 -822.826407 0.029416 BFGS: 43 16:05:52 -822.826567 0.029134 BFGS: 44 16:05:52 -822.826689 0.028507 BFGS: 45 16:05:53 -822.826790 0.027892 BFGS: 46 16:05:53 -822.826945 0.027250 BFGS: 47 16:05:53 -822.827288 0.026467 BFGS: 48 16:05:53 -822.827977 0.025756 BFGS: 49 16:05:54 -822.828831 0.025519 BFGS: 50 16:05:54 -822.829834 0.027527 BFGS: 51 16:05:55 -822.830943 0.031527 BFGS: 52 16:05:55 -822.832120 0.034586 BFGS: 53 16:05:55 -822.833341 0.036971 BFGS: 54 16:05:56 -822.834592 0.038866 BFGS: 55 16:05:56 -822.835864 0.040398 BFGS: 56 16:05:57 -822.837151 0.041653 BFGS: 57 16:05:57 -822.838451 0.042690 BFGS: 58 16:05:57 -822.839760 0.043551 BFGS: 59 16:05:57 -822.841078 0.044267 BFGS: 60 16:05:58 -822.842401 0.044861 BFGS: 61 16:05:58 -822.843730 0.045351 BFGS: 62 16:05:58 -822.845063 0.045749 BFGS: 63 16:05:58 -822.846399 0.046066 BFGS: 64 16:05:59 -822.847737 0.046312 BFGS: 65 16:05:59 -822.849076 0.046493 BFGS: 66 16:05:59 -822.850415 0.046617 BFGS: 67 16:06:00 -822.851754 0.046687 BFGS: 68 16:06:00 -822.853091 0.046711 BFGS: 69 16:06:00 -822.854425 0.046692 BFGS: 70 16:06:01 -822.855757 0.046632 BFGS: 71 16:06:01 -822.857084 0.046537 BFGS: 72 16:06:01 -822.858408 0.046407 BFGS: 73 16:06:02 -822.859726 0.046246 BFGS: 74 16:06:02 -822.861038 0.046055 BFGS: 75 16:06:02 -822.862344 0.045839 BFGS: 76 16:06:02 -822.863643 0.045601 BFGS: 77 16:06:02 -822.864934 0.045346 BFGS: 78 16:06:02 -822.866217 0.045093 BFGS: 79 16:06:02 -822.867492 0.044838 BFGS: 80 16:06:02 -822.868758 0.044565 BFGS: 81 16:06:03 -822.870016 0.044274 BFGS: 82 16:06:03 -822.871264 0.043967 BFGS: 83 16:06:03 -822.872503 0.043644 BFGS: 84 16:06:03 -822.873733 0.043306 BFGS: 85 16:06:03 -822.874953 0.042956 BFGS: 86 16:06:04 -822.876163 0.042595 BFGS: 87 16:06:04 -822.877363 0.042223 BFGS: 88 16:06:04 -822.878552 0.041841 BFGS: 89 16:06:04 -822.879730 0.041454 BFGS: 90 16:06:04 -822.880897 0.041060 BFGS: 91 16:06:05 -822.882054 0.040657 BFGS: 92 16:06:05 -822.883199 0.040248 BFGS: 93 16:06:05 -822.884333 0.039831 BFGS: 94 16:06:06 -822.885456 0.039406 BFGS: 95 16:06:06 -822.886568 0.038976 BFGS: 96 16:06:06 -822.887669 0.038862 BFGS: 97 16:06:06 -822.888758 0.039949 BFGS: 98 16:06:07 -822.889836 0.041034 BFGS: 99 16:06:07 -822.890902 0.042118 BFGS: 100 16:06:07 -822.891956 0.043200 BFGS: 101 16:06:07 -822.892999 0.044280 BFGS: 102 16:06:08 -822.894030 0.045360 BFGS: 103 16:06:08 -822.895050 0.046437 BFGS: 104 16:06:08 -822.896057 0.047514 BFGS: 105 16:06:09 -822.897053 0.048588 BFGS: 106 16:06:09 -822.898037 0.049662 BFGS: 107 16:06:10 -822.899009 0.050732 BFGS: 108 16:06:10 -822.899970 0.051800 BFGS: 109 16:06:10 -822.900918 0.052866 BFGS: 110 16:06:11 -822.901854 0.053931 BFGS: 111 16:06:11 -822.902779 0.054994 BFGS: 112 16:06:12 -822.903692 0.056055 BFGS: 113 16:06:12 -822.904593 0.057114 BFGS: 114 16:06:12 -822.905483 0.058170 BFGS: 115 16:06:12 -822.906361 0.059224 BFGS: 116 16:06:13 -822.907227 0.060277 BFGS: 117 16:06:13 -822.908082 0.061327 BFGS: 118 16:06:13 -822.908925 0.062377 BFGS: 119 16:06:14 -822.909758 0.063425 BFGS: 120 16:06:14 -822.910579 0.064467 BFGS: 121 16:06:15 -822.911389 0.065503 BFGS: 122 16:06:15 -822.912187 0.066536 BFGS: 123 16:06:16 -822.912975 0.067567 BFGS: 124 16:06:16 -822.913753 0.068596 BFGS: 125 16:06:17 -822.914519 0.069623 BFGS: 126 16:06:17 -822.915276 0.070649 BFGS: 127 16:06:17 -822.916022 0.071673 BFGS: 128 16:06:18 -822.916758 0.072695 BFGS: 129 16:06:18 -822.917484 0.073716 BFGS: 130 16:06:18 -822.918200 0.074735 BFGS: 131 16:06:19 -822.918906 0.075752 BFGS: 132 16:06:19 -822.919602 0.076768 BFGS: 133 16:06:20 -822.920288 0.077782 BFGS: 134 16:06:21 -822.920964 0.078793 BFGS: 135 16:06:21 -822.921630 0.079803 BFGS: 136 16:06:21 -822.922287 0.080810 BFGS: 137 16:06:22 -822.922935 0.081815 BFGS: 138 16:06:22 -822.923573 0.082815 BFGS: 139 16:06:23 -822.924202 0.083812 BFGS: 140 16:06:23 -822.924822 0.084807 BFGS: 141 16:06:23 -822.925433 0.085800 BFGS: 142 16:06:24 -822.926036 0.086790 BFGS: 143 16:06:24 -822.926629 0.087778 BFGS: 144 16:06:25 -822.927215 0.088763 BFGS: 145 16:06:25 -822.927792 0.089746 BFGS: 146 16:06:26 -822.928361 0.090726 BFGS: 147 16:06:26 -822.928923 0.091703 BFGS: 148 16:06:27 -822.929476 0.092677 BFGS: 149 16:06:27 -822.930022 0.093649 BFGS: 150 16:06:27 -822.930560 0.094618 BFGS: 151 16:06:28 -822.931090 0.095584 BFGS: 152 16:06:28 -822.931614 0.096546 BFGS: 153 16:06:29 -822.932131 0.097506 BFGS: 154 16:06:29 -822.932640 0.098463 BFGS: 155 16:06:29 -822.933143 0.099416 BFGS: 156 16:06:30 -822.933640 0.100365 BFGS: 157 16:06:30 -822.934131 0.101311 BFGS: 158 16:06:31 -822.934615 0.102252 BFGS: 159 16:06:31 -822.935094 0.103190 BFGS: 160 16:06:32 -822.935567 0.104123 BFGS: 161 16:06:32 -822.936036 0.105051 BFGS: 162 16:06:33 -822.936499 0.105975 BFGS: 163 16:06:33 -822.936958 0.106893 BFGS: 164 16:06:34 -822.937413 0.107806 BFGS: 165 16:06:34 -822.937864 0.108713 BFGS: 166 16:06:34 -822.938311 0.109615 BFGS: 167 16:06:34 -822.938756 0.110511 BFGS: 168 16:06:35 -822.939197 0.111401 BFGS: 169 16:06:35 -822.939637 0.112284 BFGS: 170 16:06:35 -822.940075 0.113161 BFGS: 171 16:06:36 -822.940511 0.114031 BFGS: 172 16:06:36 -822.940947 0.114892 BFGS: 173 16:06:36 -822.941382 0.115746 BFGS: 174 16:06:37 -822.941818 0.116591 BFGS: 175 16:06:37 -822.942254 0.117429 BFGS: 176 16:06:37 -822.942691 0.118257 BFGS: 177 16:06:38 -822.943130 0.119078 BFGS: 178 16:06:38 -822.943571 0.119890 BFGS: 179 16:06:38 -822.944015 0.120693 BFGS: 180 16:06:38 -822.944462 0.121487 BFGS: 181 16:06:39 -822.944914 0.122272 BFGS: 182 16:06:39 -822.945369 0.123048 BFGS: 183 16:06:39 -822.945830 0.123814 BFGS: 184 16:06:40 -822.946297 0.124569 BFGS: 185 16:06:40 -822.946770 0.125313 BFGS: 186 16:06:40 -822.947250 0.126047 BFGS: 187 16:06:41 -822.947737 0.126769 BFGS: 188 16:06:41 -822.948231 0.127481 BFGS: 189 16:06:42 -822.948735 0.128181 BFGS: 190 16:06:42 -822.949247 0.128871 BFGS: 191 16:06:43 -822.949769 0.129550 BFGS: 192 16:06:43 -822.950301 0.130217 BFGS: 193 16:06:43 -822.950844 0.130872 BFGS: 194 16:06:44 -822.951398 0.131514 BFGS: 195 16:06:44 -822.951965 0.132145 BFGS: 196 16:06:45 -822.952543 0.132763 BFGS: 197 16:06:45 -822.953135 0.133369 BFGS: 198 16:06:45 -822.953740 0.133961 BFGS: 199 16:06:45 -822.954359 0.134538 BFGS: 200 16:06:46 -822.954991 0.135101 BFGS: 201 16:06:46 -822.955638 0.135650 BFGS: 202 16:06:47 -822.956299 0.136186 BFGS: 203 16:06:47 -822.956975 0.136709 BFGS: 204 16:06:47 -822.957667 0.137217 BFGS: 205 16:06:48 -822.958374 0.137711 BFGS: 206 16:06:48 -822.959096 0.138192 BFGS: 207 16:06:49 -822.959834 0.138660 BFGS: 208 16:06:49 -822.960589 0.139115 BFGS: 209 16:06:49 -822.961360 0.139555 BFGS: 210 16:06:50 -822.962149 0.139981 BFGS: 211 16:06:50 -822.962955 0.140392 BFGS: 212 16:06:50 -822.963777 0.140788 BFGS: 213 16:06:51 -822.964616 0.141171 BFGS: 214 16:06:51 -822.965472 0.141539 BFGS: 215 16:06:51 -822.966346 0.141895 BFGS: 216 16:06:51 -822.967238 0.142237 BFGS: 217 16:06:52 -822.968148 0.142565 BFGS: 218 16:06:52 -822.969077 0.142879 BFGS: 219 16:06:53 -822.970025 0.143179 BFGS: 220 16:06:53 -822.970992 0.143465 BFGS: 221 16:06:53 -822.971979 0.143737 BFGS: 222 16:06:53 -822.972985 0.143994 BFGS: 223 16:06:53 -822.974012 0.144236 BFGS: 224 16:06:54 -822.975059 0.144463 BFGS: 225 16:06:54 -822.976125 0.144675 BFGS: 226 16:06:54 -822.977213 0.144871 BFGS: 227 16:06:55 -822.978319 0.145050 BFGS: 228 16:06:55 -822.979446 0.145214 BFGS: 229 16:06:55 -822.980593 0.145364 BFGS: 230 16:06:56 -822.981761 0.145497 BFGS: 231 16:06:56 -822.982950 0.145615 BFGS: 232 16:06:57 -822.984160 0.145717 BFGS: 233 16:06:57 -822.985391 0.145803 BFGS: 234 16:06:57 -822.986644 0.145871 BFGS: 235 16:06:58 -822.987918 0.145923 BFGS: 236 16:06:58 -822.989214 0.145958 BFGS: 237 16:06:58 -822.990531 0.145978 BFGS: 238 16:06:59 -822.991871 0.145981 BFGS: 239 16:06:59 -822.993234 0.145968 BFGS: 240 16:06:59 -822.994619 0.145937 BFGS: 241 16:07:00 -822.996028 0.145890 BFGS: 242 16:07:00 -822.997460 0.145824 BFGS: 243 16:07:00 -822.998914 0.145740 BFGS: 244 16:07:01 -823.000392 0.145639 BFGS: 245 16:07:01 -823.001893 0.145520 BFGS: 246 16:07:01 -823.003419 0.145382 BFGS: 247 16:07:02 -823.004968 0.145223 BFGS: 248 16:07:02 -823.006540 0.145047 BFGS: 249 16:07:03 -823.008136 0.144851 BFGS: 250 16:07:03 -823.009757 0.144637 BFGS: 251 16:07:03 -823.011402 0.144403 BFGS: 252 16:07:04 -823.013073 0.144149 BFGS: 253 16:07:04 -823.014769 0.143875 BFGS: 254 16:07:04 -823.016491 0.143581 BFGS: 255 16:07:04 -823.018239 0.143265 BFGS: 256 16:07:05 -823.020013 0.142928 BFGS: 257 16:07:05 -823.021815 0.142568 BFGS: 258 16:07:06 -823.023643 0.142187 BFGS: 259 16:07:06 -823.025498 0.141782 BFGS: 260 16:07:07 -823.027379 0.141354 BFGS: 261 16:07:08 -823.029286 0.140903 BFGS: 262 16:07:09 -823.031219 0.140428 BFGS: 263 16:07:09 -823.033177 0.139930 BFGS: 264 16:07:10 -823.035157 0.139408 BFGS: 265 16:07:10 -823.037159 0.138865 BFGS: 266 16:07:11 -823.039185 0.138298 BFGS: 267 16:07:11 -823.041235 0.137708 BFGS: 268 16:07:12 -823.043309 0.137094 BFGS: 269 16:07:12 -823.045407 0.136456 BFGS: 270 16:07:12 -823.047528 0.135794 BFGS: 271 16:07:12 -823.049673 0.135107 BFGS: 272 16:07:13 -823.051843 0.134395 BFGS: 273 16:07:13 -823.054038 0.133657 BFGS: 274 16:07:13 -823.056257 0.132892 BFGS: 275 16:07:13 -823.058501 0.132098 BFGS: 276 16:07:14 -823.060769 0.131277 BFGS: 277 16:07:14 -823.063062 0.130428 BFGS: 278 16:07:14 -823.065380 0.129550 BFGS: 279 16:07:15 -823.067724 0.128641 BFGS: 280 16:07:15 -823.070093 0.127702 BFGS: 281 16:07:16 -823.072488 0.126732 BFGS: 282 16:07:16 -823.074908 0.125728 BFGS: 283 16:07:16 -823.077354 0.124689 BFGS: 284 16:07:17 -823.079826 0.123617 BFGS: 285 16:07:17 -823.082323 0.122508 BFGS: 286 16:07:17 -823.084845 0.121364 BFGS: 287 16:07:18 -823.087391 0.120183 BFGS: 288 16:07:18 -823.089961 0.118965 BFGS: 289 16:07:18 -823.092556 0.117707 BFGS: 290 16:07:19 -823.095175 0.116409 BFGS: 291 16:07:19 -823.097818 0.115069 BFGS: 292 16:07:19 -823.100483 0.113686 BFGS: 293 16:07:20 -823.103171 0.112259 BFGS: 294 16:07:20 -823.105882 0.110785 BFGS: 295 16:07:20 -823.108614 0.109264 BFGS: 296 16:07:21 -823.111368 0.107694 BFGS: 297 16:07:22 -823.114144 0.106071 BFGS: 298 16:07:22 -823.116939 0.104396 BFGS: 299 16:07:22 -823.119754 0.102665 BFGS: 300 16:07:22 -823.122588 0.100877 BFGS: 301 16:07:23 -823.125440 0.099028 BFGS: 302 16:07:23 -823.128308 0.097116 BFGS: 303 16:07:24 -823.131192 0.095138 BFGS: 304 16:07:24 -823.134090 0.093091 BFGS: 305 16:07:24 -823.137001 0.090972 BFGS: 306 16:07:25 -823.139922 0.088774 BFGS: 307 16:07:25 -823.142850 0.086498 BFGS: 308 16:07:26 -823.145783 0.084139 BFGS: 309 16:07:26 -823.148719 0.081691 BFGS: 310 16:07:26 -823.151655 0.079150 BFGS: 311 16:07:26 -823.154588 0.076510 BFGS: 312 16:07:27 -823.157513 0.073764 BFGS: 313 16:07:27 -823.160427 0.070904 BFGS: 314 16:07:28 -823.163327 0.067921 BFGS: 315 16:07:28 -823.166207 0.064800 BFGS: 316 16:07:29 -823.169060 0.061531 BFGS: 317 16:07:29 -823.171881 0.058099 BFGS: 318 16:07:29 -823.174662 0.054485 BFGS: 319 16:07:29 -823.177393 0.050667 BFGS: 320 16:07:30 -823.180066 0.046612 BFGS: 321 16:07:30 -823.182598 0.042399 BFGS: 322 16:07:30 -823.184895 0.038165 BFGS: 323 16:07:30 -823.186962 0.033911 BFGS: 324 16:07:30 -823.188800 0.030607 BFGS: 325 16:07:31 -823.190413 0.028565 BFGS: 326 16:07:31 -823.191804 0.026392 BFGS: 327 16:07:31 -823.192979 0.024062 BFGS: 328 16:07:31 -823.193943 0.021537 BFGS: 329 16:07:31 -823.194703 0.018754 BFGS: 330 16:07:32 -823.195274 0.015598 BFGS: 331 16:07:32 -823.195688 0.011872 BFGS: 332 16:07:32 -823.195971 0.008584 BFGS: 333 16:07:32 -823.196195 0.006584 BFGS: 334 16:07:33 -823.196409 0.005418 BFGS: 335 16:07:33 -823.196607 0.005005 BFGS: 336 16:07:33 -823.196782 0.004282 BFGS: 337 16:07:34 -823.196923 0.003352 BFGS: 338 16:07:34 -823.197025 0.002276 BFGS: 339 16:07:34 -823.197083 0.001081 BFGS: 340 16:07:34 -823.197095 0.000300 BFGS: 341 16:07:34 -823.197095 0.000279 BFGS: 342 16:07:35 -823.197096 0.000184 BFGS: 343 16:07:35 -823.197096 0.000127 BFGS: 344 16:07:35 -823.197096 0.000042 BFGS: 345 16:07:36 -823.197096 0.000024 BFGS: 346 16:07:36 -823.197096 0.000012 BFGS: 347 16:07:36 -823.197096 0.000005 BFGS: 348 16:07:37 -823.197096 0.000001 BFGS: 349 16:07:37 -823.197096 0.000001 BFGS: 350 16:07:37 -823.197096 0.000000 BFGS: 351 16:07:38 -823.197096 0.000000 BFGS: 352 16:07:38 -823.197096 0.000000 BFGS: 353 16:07:38 -823.197096 0.000000 Minimization converged after 353 steps. Maximum force component: 5.846352692777679e-09 eV/Angstrom Maximum stress component: 2.475255283268969e-10 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 = [[0.00000000e+00 5.87832085e-01 9.00640453e-02] [0.00000000e+00 4.12167915e-01 9.00640453e-02] [5.34450532e-36 5.87832085e-01 9.09935955e-01] [1.03619913e-35 4.12167915e-01 9.09935955e-01] [5.00000000e-01 8.78320850e-02 5.90064045e-01] [5.00000000e-01 9.12167915e-01 5.90064045e-01] [5.00000000e-01 8.78320850e-02 4.09935955e-01] [5.00000000e-01 9.12167915e-01 4.09935955e-01] [7.67713803e-01 9.22673465e-01 1.94349764e-16] [2.32286197e-01 7.73265351e-02 1.94349764e-16] [2.32286197e-01 9.22673465e-01 1.94349764e-16] [7.67713803e-01 7.73265351e-02 1.94349764e-16] [2.67713803e-01 4.22673465e-01 5.00000000e-01] [7.32286197e-01 5.77326535e-01 5.00000000e-01] [7.32286197e-01 4.22673465e-01 5.00000000e-01] [2.67713803e-01 5.77326535e-01 5.00000000e-01] [9.45212627e-01 0.00000000e+00 4.12709818e-01] [5.47873730e-02 0.00000000e+00 4.12709818e-01] [5.47873730e-02 0.00000000e+00 5.87290182e-01] [9.45212627e-01 0.00000000e+00 5.87290182e-01] [4.45212627e-01 5.00000000e-01 9.12709818e-01] [5.54787373e-01 5.00000000e-01 9.12709818e-01] [5.54787373e-01 5.00000000e-01 8.72901820e-02] [4.45212627e-01 5.00000000e-01 8.72901820e-02] [3.27151941e-01 4.20914409e-01 7.51826721e-01] [6.72848059e-01 5.79085591e-01 7.51826721e-01] [6.72848059e-01 4.20914409e-01 2.48173279e-01] [3.27151941e-01 5.79085591e-01 2.48173279e-01] [8.27151941e-01 9.20914409e-01 2.51826721e-01] [1.72848059e-01 7.90855914e-02 2.51826721e-01] [1.72848059e-01 9.20914409e-01 7.48173279e-01] [8.27151941e-01 7.90855914e-02 7.48173279e-01] [6.72848059e-01 5.79085591e-01 2.48173279e-01] [3.27151941e-01 4.20914409e-01 2.48173279e-01] [3.27151941e-01 5.79085591e-01 7.51826721e-01] [6.72848059e-01 4.20914409e-01 7.51826721e-01] [1.72848059e-01 7.90855914e-02 7.48173279e-01] [8.27151941e-01 9.20914409e-01 7.48173279e-01] [8.27151941e-01 7.90855914e-02 2.51826721e-01] [1.72848059e-01 9.20914409e-01 2.51826721e-01] [4.02501633e-01 3.69704533e-01 8.36657692e-01] [5.97498367e-01 6.30295467e-01 8.36657692e-01] [5.97498367e-01 3.69704533e-01 1.63342308e-01] [4.02501633e-01 6.30295467e-01 1.63342308e-01] [9.02501633e-01 8.69704533e-01 3.36657692e-01] [9.74983666e-02 1.30295467e-01 3.36657692e-01] [9.74983666e-02 8.69704533e-01 6.63342308e-01] [9.02501633e-01 1.30295467e-01 6.63342308e-01] [5.97498367e-01 6.30295467e-01 1.63342308e-01] [4.02501633e-01 3.69704533e-01 1.63342308e-01] [4.02501633e-01 6.30295467e-01 8.36657692e-01] [5.97498367e-01 3.69704533e-01 8.36657692e-01] [9.74983666e-02 1.30295467e-01 6.63342308e-01] [9.02501633e-01 8.69704533e-01 6.63342308e-01] [9.02501633e-01 1.30295467e-01 3.36657692e-01] [9.74983666e-02 8.69704533e-01 3.36657692e-01] [2.98572892e-01 3.43051528e-01 6.27914845e-01] [7.01427108e-01 6.56948472e-01 6.27914845e-01] [7.01427108e-01 3.43051528e-01 3.72085155e-01] [2.98572892e-01 6.56948472e-01 3.72085155e-01] [7.98572892e-01 8.43051528e-01 1.27914845e-01] [2.01427108e-01 1.56948472e-01 1.27914845e-01] [2.01427108e-01 8.43051528e-01 8.72085155e-01] [7.98572892e-01 1.56948472e-01 8.72085155e-01] [7.01427108e-01 6.56948472e-01 3.72085155e-01] [2.98572892e-01 3.43051528e-01 3.72085155e-01] [2.98572892e-01 6.56948472e-01 6.27914845e-01] [7.01427108e-01 3.43051528e-01 6.27914845e-01] [2.01427108e-01 1.56948472e-01 8.72085155e-01] [7.98572892e-01 8.43051528e-01 8.72085155e-01] [7.98572892e-01 1.56948472e-01 1.27914845e-01] [2.01427108e-01 8.43051528e-01 1.27914845e-01] [4.52122214e-01 2.49370692e-01 7.84923282e-01] [5.47877786e-01 7.50629308e-01 7.84923282e-01] [5.47877786e-01 2.49370692e-01 2.15076718e-01] [4.52122214e-01 7.50629308e-01 2.15076718e-01] [9.52122214e-01 7.49370692e-01 2.84923282e-01] [4.78777856e-02 2.50629308e-01 2.84923282e-01] [4.78777856e-02 7.49370692e-01 7.15076718e-01] [9.52122214e-01 2.50629308e-01 7.15076718e-01] [5.47877786e-01 7.50629308e-01 2.15076718e-01] [4.52122214e-01 2.49370692e-01 2.15076718e-01] [4.52122214e-01 7.50629308e-01 7.84923282e-01] [5.47877786e-01 2.49370692e-01 7.84923282e-01] [4.78777856e-02 2.50629308e-01 7.15076718e-01] [9.52122214e-01 7.49370692e-01 7.15076718e-01] [9.52122214e-01 2.50629308e-01 2.84923282e-01] [4.78777856e-02 7.49370692e-01 2.84923282e-01] [3.47645781e-01 2.14023823e-01 5.79032412e-01] [6.52354219e-01 7.85976177e-01 5.79032412e-01] [6.52354219e-01 2.14023823e-01 4.20967588e-01] [3.47645781e-01 7.85976177e-01 4.20967588e-01] [8.47645781e-01 7.14023823e-01 7.90324115e-02] [1.52354219e-01 2.85976177e-01 7.90324115e-02] [1.52354219e-01 7.14023823e-01 9.20967588e-01] [8.47645781e-01 2.85976177e-01 9.20967588e-01] [6.52354219e-01 7.85976177e-01 4.20967588e-01] [3.47645781e-01 2.14023823e-01 4.20967588e-01] [3.47645781e-01 7.85976177e-01 5.79032412e-01] [6.52354219e-01 2.14023823e-01 5.79032412e-01] [1.52354219e-01 2.85976177e-01 9.20967588e-01] [8.47645781e-01 7.14023823e-01 9.20967588e-01] [8.47645781e-01 2.85976177e-01 7.90324115e-02] [1.52354219e-01 7.14023823e-01 7.90324115e-02] [4.21004514e-01 1.63931370e-01 6.60899938e-01] [5.78995486e-01 8.36068630e-01 6.60899938e-01] [5.78995486e-01 1.63931370e-01 3.39100062e-01] [4.21004514e-01 8.36068630e-01 3.39100062e-01] [9.21004514e-01 6.63931370e-01 1.60899938e-01] [7.89954859e-02 3.36068630e-01 1.60899938e-01] [7.89954859e-02 6.63931370e-01 8.39100062e-01] [9.21004514e-01 3.36068630e-01 8.39100062e-01] [5.78995486e-01 8.36068630e-01 3.39100062e-01] [4.21004514e-01 1.63931370e-01 3.39100062e-01] [4.21004514e-01 8.36068630e-01 6.60899938e-01] [5.78995486e-01 1.63931370e-01 6.60899938e-01] [7.89954859e-02 3.36068630e-01 8.39100062e-01] [9.21004514e-01 6.63931370e-01 8.39100062e-01] [9.21004514e-01 3.36068630e-01 1.60899938e-01] [7.89954859e-02 6.63931370e-01 1.60899938e-01]] cellpar = Cell([[15.008344342110343, 0.0, 0.0], [0.0, 9.118717280294673, -1.2075343209036169e-33], [0.0, 2.23572696180076e-31, 9.168787705030308]]) forces = [[ 0.00000000e+00 2.24990207e-09 2.18919120e-09] [ 0.00000000e+00 -2.24990207e-09 2.18919120e-09] [ 0.00000000e+00 2.24990207e-09 -2.18919120e-09] [ 0.00000000e+00 -2.24990207e-09 -2.18919120e-09] [ 0.00000000e+00 2.24990207e-09 2.18919120e-09] [ 0.00000000e+00 -2.24990207e-09 2.18919120e-09] [ 0.00000000e+00 2.24990207e-09 -2.18919120e-09] [ 0.00000000e+00 -2.24990207e-09 -2.18919120e-09] [ 1.11585880e-09 5.84635269e-09 -7.74195680e-43] [-1.11585880e-09 -5.84635269e-09 7.74195680e-43] [-1.11585880e-09 5.84635269e-09 -7.74195680e-43] [ 1.11585880e-09 -5.84635269e-09 7.06337712e-32] [ 1.11585880e-09 5.84635269e-09 -7.74195680e-43] [-1.11585880e-09 -5.84635269e-09 7.74195680e-43] [-1.11585880e-09 5.84635269e-09 -7.74195680e-43] [ 1.11585880e-09 -5.84635269e-09 7.74195680e-43] [ 3.22750165e-09 -1.32112655e-40 -5.41798217e-09] [-3.22750165e-09 -1.32112655e-40 -5.41798217e-09] [-3.22750165e-09 1.32112655e-40 5.41798217e-09] [ 3.22750165e-09 1.32112655e-40 5.41798217e-09] [ 3.22750165e-09 -1.32112655e-40 -5.41798217e-09] [-3.22750165e-09 -1.32112655e-40 -5.41798217e-09] [-3.22750165e-09 1.32112655e-40 5.41798217e-09] [ 3.22750165e-09 1.32112655e-40 5.41798217e-09] [ 2.67373598e-09 4.97522598e-09 2.33861767e-09] [-2.67373598e-09 -4.97522598e-09 2.33861767e-09] [-2.67373598e-09 4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 -4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 4.97522598e-09 2.33861767e-09] [-2.67373598e-09 -4.97522598e-09 2.33861767e-09] [-2.67373598e-09 4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 -4.97522598e-09 -2.33861767e-09] [-2.67373598e-09 -4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 -4.97522598e-09 2.33861767e-09] [-2.67373598e-09 4.97522598e-09 2.33861767e-09] [-2.67373598e-09 -4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 4.97522598e-09 -2.33861767e-09] [ 2.67373598e-09 -4.97522598e-09 2.33861767e-09] [-2.67373598e-09 4.97522598e-09 2.33861767e-09] [ 3.71741718e-09 3.05039956e-09 2.12804479e-09] [-3.71741718e-09 -3.05039956e-09 2.12804479e-09] [-3.71741718e-09 3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 -3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 3.05039956e-09 2.12804479e-09] [-3.71741718e-09 -3.05039956e-09 2.12804479e-09] [-3.71741718e-09 3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 -3.05039956e-09 -2.12804479e-09] [-3.71741718e-09 -3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 -3.05039956e-09 2.12804479e-09] [-3.71741718e-09 3.05039956e-09 2.12804479e-09] [-3.71741718e-09 -3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 3.05039956e-09 -2.12804479e-09] [ 3.71741718e-09 -3.05039956e-09 2.12804479e-09] [-3.71741718e-09 3.05039956e-09 2.12804479e-09] [-5.53634310e-09 -2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 -2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 -2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 -2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 2.71511357e-09 -2.94338331e-09] [ 5.53634310e-09 2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 -2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 -2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 -2.71511357e-09 -2.94338331e-09] [-5.53634310e-09 2.71511357e-09 2.94338331e-09] [ 5.53634310e-09 -2.71511357e-09 2.94338331e-09] [ 2.07594247e-09 2.60595384e-09 1.25705229e-09] [-2.07594247e-09 -2.60595384e-09 1.25705229e-09] [-2.07594247e-09 2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 -2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 2.60595384e-09 1.25705229e-09] [-2.07594247e-09 -2.60595384e-09 1.25705229e-09] [-2.07594247e-09 2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 -2.60595384e-09 -1.25705229e-09] [-2.07594247e-09 -2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 -2.60595384e-09 1.25705229e-09] [-2.07594247e-09 2.60595384e-09 1.25705229e-09] [-2.07594247e-09 -2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 2.60595384e-09 -1.25705229e-09] [ 2.07594247e-09 -2.60595384e-09 1.25705229e-09] [-2.07594247e-09 2.60595384e-09 1.25705229e-09] [-1.52057356e-09 1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 -1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 1.09365767e-09 7.10038468e-10] [-1.52057356e-09 -1.09365767e-09 7.10038468e-10] [-1.52057356e-09 1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 -1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 1.09365767e-09 7.10038468e-10] [-1.52057356e-09 -1.09365767e-09 7.10038468e-10] [ 1.52057356e-09 -1.09365767e-09 7.10038468e-10] [-1.52057356e-09 1.09365767e-09 7.10038468e-10] [-1.52057356e-09 -1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 -1.09365767e-09 7.10038468e-10] [-1.52057356e-09 1.09365767e-09 7.10038468e-10] [-1.52057356e-09 -1.09365767e-09 -7.10038468e-10] [ 1.52057356e-09 1.09365767e-09 -7.10038468e-10] [-1.35719856e-09 -2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 -2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 -2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 -2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 2.47216065e-09 -2.55721792e-09] [ 1.35719856e-09 2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 -2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 -2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 -2.47216065e-09 -2.55721792e-09] [-1.35719856e-09 2.47216065e-09 2.55721792e-09] [ 1.35719856e-09 -2.47216065e-09 2.55721792e-09]] stress = [-5.43050680e-11 3.25204382e-11 -2.47525528e-10 -2.35881986e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.859975798166636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0