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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 17:04:16 -408.422752 24.630687 BFGS: 1 17:04:17 -506.758819 17.041662 BFGS: 2 17:04:18 -551.399295 11.396624 BFGS: 3 17:04:19 -570.719103 7.680839 BFGS: 4 17:04:20 -573.938363 14.769427 BFGS: 5 17:04:21 -586.732216 9.108950 BFGS: 6 17:04:22 -594.985204 5.649394 BFGS: 7 17:04:23 -600.874524 4.438271 BFGS: 8 17:04:24 -605.724437 3.700031 BFGS: 9 17:04:26 -609.759550 3.195678 BFGS: 10 17:04:27 -612.962680 2.396543 BFGS: 11 17:04:29 -615.398446 1.464560 BFGS: 12 17:04:30 -616.966094 1.081283 BFGS: 13 17:04:31 -618.119911 0.860144 BFGS: 14 17:04:32 -618.791062 0.848387 BFGS: 15 17:04:33 -619.213743 0.852915 BFGS: 16 17:04:33 -619.479948 0.855845 BFGS: 17 17:04:34 -619.709389 0.718941 BFGS: 18 17:04:35 -619.987407 0.554893 BFGS: 19 17:04:37 -620.193389 0.582194 BFGS: 20 17:04:39 -620.395897 0.565078 BFGS: 21 17:04:41 -620.592813 0.604017 BFGS: 22 17:04:42 -620.736669 0.512384 BFGS: 23 17:04:43 -620.841467 0.367802 BFGS: 24 17:04:44 -620.902256 0.672401 BFGS: 25 17:04:45 -620.952487 0.779053 BFGS: 26 17:04:46 -621.009697 0.298067 BFGS: 27 17:04:47 -621.063600 1.199023 BFGS: 28 17:04:48 -621.094597 0.416562 BFGS: 29 17:04:50 -621.127649 0.361856 BFGS: 30 17:04:51 -621.172137 0.633669 BFGS: 31 17:04:51 -621.211671 0.697452 BFGS: 32 17:04:52 -621.248975 0.700171 BFGS: 33 17:04:53 -621.284414 0.690379 BFGS: 34 17:04:54 -621.318490 0.672641 BFGS: 35 17:04:54 -621.351493 0.648375 BFGS: 36 17:04:55 -621.383556 0.618611 BFGS: 37 17:04:56 -621.414740 0.584296 BFGS: 38 17:04:57 -621.445078 0.546331 BFGS: 39 17:04:58 -621.474602 0.505562 BFGS: 40 17:04:59 -621.503356 0.462769 BFGS: 41 17:05:00 -621.531402 0.418662 BFGS: 42 17:05:01 -621.558819 0.373876 BFGS: 43 17:05:01 -621.585694 0.329722 BFGS: 44 17:05:02 -621.612125 0.331996 BFGS: 45 17:05:03 -621.638207 0.334248 BFGS: 46 17:05:03 -621.664031 0.336451 BFGS: 47 17:05:04 -621.689677 0.338584 BFGS: 48 17:05:05 -621.715217 0.340633 BFGS: 49 17:05:05 -621.740707 0.342585 BFGS: 50 17:05:06 -621.766194 0.344432 BFGS: 51 17:05:06 -621.791711 0.346168 BFGS: 52 17:05:07 -621.817282 0.347791 BFGS: 53 17:05:08 -621.842921 0.349298 BFGS: 54 17:05:09 -621.868635 0.350689 BFGS: 55 17:05:10 -621.894425 0.351964 BFGS: 56 17:05:11 -621.920287 0.353126 BFGS: 57 17:05:11 -621.945591 0.376474 BFGS: 58 17:05:12 -621.969047 0.463726 BFGS: 59 17:05:14 -621.997188 0.473374 BFGS: 60 17:05:15 -622.026345 0.507251 BFGS: 61 17:05:16 -622.057311 0.520562 BFGS: 62 17:05:18 -622.089420 0.528100 BFGS: 63 17:05:19 -622.122328 0.530252 BFGS: 64 17:05:20 -622.155707 0.529204 BFGS: 65 17:05:21 -622.188511 0.525981 BFGS: 66 17:05:23 -622.219336 0.602163 BFGS: 67 17:05:24 -622.249684 0.659354 BFGS: 68 17:05:25 -622.279994 0.690057 BFGS: 69 17:05:26 -622.310392 0.706190 BFGS: 70 17:05:27 -622.340897 0.713812 BFGS: 71 17:05:28 -622.371488 0.716213 BFGS: 72 17:05:28 -622.402132 0.715243 BFGS: 73 17:05:29 -622.432795 0.711994 BFGS: 74 17:05:30 -622.463445 0.707144 BFGS: 75 17:05:31 -622.494054 0.701137 BFGS: 76 17:05:31 -622.524601 0.694280 BFGS: 77 17:05:32 -622.555068 0.686795 BFGS: 78 17:05:32 -622.585444 0.678849 BFGS: 79 17:05:33 -622.615717 0.670569 BFGS: 80 17:05:33 -622.645883 0.662055 BFGS: 81 17:05:34 -622.675936 0.653386 BFGS: 82 17:05:36 -622.705874 0.644625 BFGS: 83 17:05:36 -622.735694 0.635821 BFGS: 84 17:05:38 -622.765397 0.627016 BFGS: 85 17:05:39 -622.794983 0.618240 BFGS: 86 17:05:40 -622.824450 0.609518 BFGS: 87 17:05:41 -622.853801 0.600870 BFGS: 88 17:05:41 -622.883035 0.592312 BFGS: 89 17:05:42 -622.912154 0.583855 BFGS: 90 17:05:42 -622.941157 0.575508 BFGS: 91 17:05:43 -622.970046 0.567277 BFGS: 92 17:05:44 -622.998821 0.559168 BFGS: 93 17:05:44 -623.027481 0.551182 BFGS: 94 17:05:45 -623.056028 0.543323 BFGS: 95 17:05:45 -623.084461 0.535590 BFGS: 96 17:05:46 -623.112779 0.527983 BFGS: 97 17:05:46 -623.140983 0.520502 BFGS: 98 17:05:47 -623.169072 0.513146 BFGS: 99 17:05:47 -623.197045 0.505911 BFGS: 100 17:05:48 -623.224901 0.498798 BFGS: 101 17:05:49 -623.252639 0.491802 BFGS: 102 17:05:49 -623.280258 0.484922 BFGS: 103 17:05:50 -623.307756 0.478154 BFGS: 104 17:05:50 -623.335133 0.471496 BFGS: 105 17:05:51 -623.362387 0.464946 BFGS: 106 17:05:52 -623.389516 0.458499 BFGS: 107 17:05:53 -623.416518 0.452153 BFGS: 108 17:05:54 -623.443392 0.445905 BFGS: 109 17:05:55 -623.470135 0.439752 BFGS: 110 17:05:57 -623.496747 0.433691 BFGS: 111 17:05:58 -623.523224 0.427719 BFGS: 112 17:05:58 -623.549564 0.421833 BFGS: 113 17:05:59 -623.575767 0.416030 BFGS: 114 17:05:59 -623.601828 0.410307 BFGS: 115 17:05:59 -623.627747 0.404662 BFGS: 116 17:06:00 -623.653521 0.399092 BFGS: 117 17:06:00 -623.679148 0.393594 BFGS: 118 17:06:01 -623.704624 0.388166 BFGS: 119 17:06:01 -623.729949 0.382805 BFGS: 120 17:06:02 -623.755120 0.377509 BFGS: 121 17:06:02 -623.780134 0.372274 BFGS: 122 17:06:03 -623.804989 0.369044 BFGS: 123 17:06:03 -623.829670 0.377416 BFGS: 124 17:06:04 -623.854087 0.384653 BFGS: 125 17:06:04 -623.878293 0.391621 BFGS: 126 17:06:04 -623.902308 0.398291 BFGS: 127 17:06:05 -623.926151 0.404703 BFGS: 128 17:06:05 -623.949838 0.410873 BFGS: 129 17:06:06 -623.973380 0.416815 BFGS: 130 17:06:06 -623.996787 0.422543 BFGS: 131 17:06:07 -624.020068 0.428064 BFGS: 132 17:06:08 -624.043229 0.433388 BFGS: 133 17:06:08 -624.066273 0.438522 BFGS: 134 17:06:09 -624.089207 0.443473 BFGS: 135 17:06:09 -624.112031 0.448246 BFGS: 136 17:06:10 -624.134750 0.452847 BFGS: 137 17:06:10 -624.157365 0.457282 BFGS: 138 17:06:10 -624.179877 0.461554 BFGS: 139 17:06:11 -624.202287 0.465668 BFGS: 140 17:06:11 -624.224597 0.469629 BFGS: 141 17:06:11 -624.246807 0.473440 BFGS: 142 17:06:11 -624.268917 0.477106 BFGS: 143 17:06:11 -624.290928 0.480630 BFGS: 144 17:06:11 -624.312840 0.484015 BFGS: 145 17:06:12 -624.334652 0.487265 BFGS: 146 17:06:12 -624.356366 0.490384 BFGS: 147 17:06:12 -624.377981 0.493374 BFGS: 148 17:06:12 -624.399497 0.496238 BFGS: 149 17:06:13 -624.420913 0.498979 BFGS: 150 17:06:13 -624.442231 0.501599 BFGS: 151 17:06:13 -624.463448 0.504102 BFGS: 152 17:06:14 -624.484567 0.506490 BFGS: 153 17:06:14 -624.505586 0.508765 BFGS: 154 17:06:14 -624.526504 0.510929 BFGS: 155 17:06:14 -624.547323 0.512985 BFGS: 156 17:06:15 -624.568042 0.514935 BFGS: 157 17:06:15 -624.588661 0.516781 BFGS: 158 17:06:15 -624.609179 0.518524 BFGS: 159 17:06:15 -624.629597 0.520167 BFGS: 160 17:06:16 -624.649914 0.521711 BFGS: 161 17:06:16 -624.670130 0.523159 BFGS: 162 17:06:16 -624.690246 0.524511 BFGS: 163 17:06:16 -624.710260 0.525769 BFGS: 164 17:06:17 -624.730174 0.526935 BFGS: 165 17:06:17 -624.749986 0.528010 BFGS: 166 17:06:17 -624.769696 0.528995 BFGS: 167 17:06:18 -624.789306 0.529892 BFGS: 168 17:06:19 -624.808814 0.530702 BFGS: 169 17:06:19 -624.828220 0.531426 BFGS: 170 17:06:19 -624.847524 0.532066 BFGS: 171 17:06:20 -624.866727 0.532621 BFGS: 172 17:06:20 -624.885828 0.533094 BFGS: 173 17:06:21 -624.904826 0.533486 BFGS: 174 17:06:21 -624.923723 0.533796 BFGS: 175 17:06:21 -624.942517 0.534026 BFGS: 176 17:06:21 -624.961208 0.534178 BFGS: 177 17:06:22 -624.979797 0.534251 BFGS: 178 17:06:22 -624.998284 0.534246 BFGS: 179 17:06:22 -625.016667 0.534164 BFGS: 180 17:06:22 -625.034948 0.534006 BFGS: 181 17:06:23 -625.053125 0.533772 BFGS: 182 17:06:24 -625.071198 0.533463 BFGS: 183 17:06:24 -625.089169 0.533080 BFGS: 184 17:06:24 -625.107035 0.532622 BFGS: 185 17:06:24 -625.124797 0.532091 BFGS: 186 17:06:24 -625.142456 0.531486 BFGS: 187 17:06:24 -625.160009 0.530809 BFGS: 188 17:06:24 -625.177458 0.530059 BFGS: 189 17:06:25 -625.194802 0.529237 BFGS: 190 17:06:25 -625.212040 0.528344 BFGS: 191 17:06:25 -625.229173 0.527378 BFGS: 192 17:06:25 -625.246200 0.526342 BFGS: 193 17:06:25 -625.263121 0.525235 BFGS: 194 17:06:25 -625.279935 0.524057 BFGS: 195 17:06:25 -625.296642 0.522809 BFGS: 196 17:06:26 -625.313241 0.521490 BFGS: 197 17:06:26 -625.329732 0.520101 BFGS: 198 17:06:26 -625.346116 0.518641 BFGS: 199 17:06:26 -625.362390 0.517112 BFGS: 200 17:06:26 -625.378555 0.515513 BFGS: 201 17:06:27 -625.394610 0.513844 BFGS: 202 17:06:27 -625.410555 0.512105 BFGS: 203 17:06:27 -625.426389 0.510297 BFGS: 204 17:06:28 -625.442112 0.508419 BFGS: 205 17:06:28 -625.457722 0.506471 BFGS: 206 17:06:28 -625.473220 0.504453 BFGS: 207 17:06:29 -625.488605 0.502365 BFGS: 208 17:06:29 -625.503875 0.500207 BFGS: 209 17:06:30 -625.519031 0.497980 BFGS: 210 17:06:30 -625.534071 0.495682 BFGS: 211 17:06:30 -625.548996 0.493314 BFGS: 212 17:06:31 -625.563803 0.490876 BFGS: 213 17:06:31 -625.578493 0.488368 BFGS: 214 17:06:31 -625.593064 0.485788 BFGS: 215 17:06:31 -625.607515 0.483139 BFGS: 216 17:06:32 -625.621847 0.480418 BFGS: 217 17:06:32 -625.636057 0.477626 BFGS: 218 17:06:32 -625.650145 0.474763 BFGS: 219 17:06:32 -625.664111 0.471828 BFGS: 220 17:06:33 -625.677952 0.468821 BFGS: 221 17:06:33 -625.691668 0.465743 BFGS: 222 17:06:33 -625.705258 0.462592 BFGS: 223 17:06:33 -625.718721 0.459368 BFGS: 224 17:06:33 -625.732056 0.456072 BFGS: 225 17:06:33 -625.745262 0.452703 BFGS: 226 17:06:34 -625.758337 0.449260 BFGS: 227 17:06:34 -625.771281 0.445743 BFGS: 228 17:06:34 -625.784091 0.442152 BFGS: 229 17:06:34 -625.796768 0.438486 BFGS: 230 17:06:34 -625.809310 0.434746 BFGS: 231 17:06:34 -625.821715 0.430930 BFGS: 232 17:06:35 -625.833982 0.427039 BFGS: 233 17:06:35 -625.846110 0.423071 BFGS: 234 17:06:35 -625.858098 0.419027 BFGS: 235 17:06:35 -625.869944 0.414905 BFGS: 236 17:06:35 -625.881646 0.410706 BFGS: 237 17:06:36 -625.893204 0.406429 BFGS: 238 17:06:36 -625.904615 0.402073 BFGS: 239 17:06:36 -625.915879 0.397638 BFGS: 240 17:06:36 -625.926994 0.393123 BFGS: 241 17:06:37 -625.937958 0.388528 BFGS: 242 17:06:37 -625.948769 0.383851 BFGS: 243 17:06:38 -625.959427 0.379093 BFGS: 244 17:06:38 -625.969929 0.374253 BFGS: 245 17:06:39 -625.980273 0.369329 BFGS: 246 17:06:39 -625.990459 0.364321 BFGS: 247 17:06:39 -626.000484 0.359229 BFGS: 248 17:06:40 -626.010346 0.354051 BFGS: 249 17:06:40 -626.020045 0.348786 BFGS: 250 17:06:40 -626.029577 0.343434 BFGS: 251 17:06:41 -626.038941 0.337994 BFGS: 252 17:06:41 -626.048136 0.332464 BFGS: 253 17:06:41 -626.057159 0.326843 BFGS: 254 17:06:42 -626.066008 0.321130 BFGS: 255 17:06:42 -626.074681 0.315324 BFGS: 256 17:06:42 -626.083177 0.309424 BFGS: 257 17:06:43 -626.091493 0.303428 BFGS: 258 17:06:43 -626.099628 0.297334 BFGS: 259 17:06:44 -626.107578 0.291142 BFGS: 260 17:06:44 -626.115343 0.284848 BFGS: 261 17:06:44 -626.122919 0.278452 BFGS: 262 17:06:45 -626.130304 0.271950 BFGS: 263 17:06:45 -626.137497 0.265342 BFGS: 264 17:06:45 -626.144495 0.258625 BFGS: 265 17:06:46 -626.151295 0.251795 BFGS: 266 17:06:46 -626.157895 0.244850 BFGS: 267 17:06:47 -626.164293 0.237788 BFGS: 268 17:06:47 -626.170486 0.230604 BFGS: 269 17:06:47 -626.176471 0.223294 BFGS: 270 17:06:48 -626.182246 0.215855 BFGS: 271 17:06:48 -626.187808 0.208282 BFGS: 272 17:06:48 -626.193154 0.200570 BFGS: 273 17:06:49 -626.198282 0.192712 BFGS: 274 17:06:49 -626.203188 0.184702 BFGS: 275 17:06:49 -626.207888 0.176557 BFGS: 276 17:06:49 -626.212383 0.168090 BFGS: 277 17:06:50 -626.216667 0.159262 BFGS: 278 17:06:50 -626.220737 0.150057 BFGS: 279 17:06:50 -626.224586 0.140455 BFGS: 280 17:06:51 -626.228210 0.130435 BFGS: 281 17:06:51 -626.231603 0.119973 BFGS: 282 17:06:51 -626.234759 0.109034 BFGS: 283 17:06:52 -626.237671 0.097571 BFGS: 284 17:06:52 -626.240334 0.085519 BFGS: 285 17:06:52 -626.242743 0.072785 BFGS: 286 17:06:52 -626.244894 0.059224 BFGS: 287 17:06:53 -626.246786 0.044593 BFGS: 288 17:06:53 -626.248431 0.030107 BFGS: 289 17:06:53 -626.249872 0.030636 BFGS: 290 17:06:54 -626.251196 0.030904 BFGS: 291 17:06:54 -626.252313 0.054996 BFGS: 292 17:06:54 -626.254668 0.049990 BFGS: 293 17:06:54 -626.256293 0.045863 BFGS: 294 17:06:55 -626.257533 0.036107 BFGS: 295 17:06:55 -626.258506 0.028444 BFGS: 296 17:06:55 -626.259230 0.020728 BFGS: 297 17:06:55 -626.259718 0.019373 BFGS: 298 17:06:56 -626.259989 0.017374 BFGS: 299 17:06:56 -626.260105 0.016229 BFGS: 300 17:06:56 -626.260420 0.017584 BFGS: 301 17:06:56 -626.260572 0.024411 BFGS: 302 17:06:56 -626.260680 0.027042 BFGS: 303 17:06:56 -626.260760 0.026621 BFGS: 304 17:06:57 -626.260857 0.024064 BFGS: 305 17:06:57 -626.260935 0.019950 BFGS: 306 17:06:57 -626.260932 0.038226 BFGS: 307 17:06:57 -626.260997 0.014805 BFGS: 308 17:06:57 -626.261016 0.012588 BFGS: 309 17:06:57 -626.261037 0.007661 BFGS: 310 17:06:58 -626.261049 0.005852 BFGS: 311 17:06:58 -626.261054 0.002345 BFGS: 312 17:06:58 -626.261058 0.002181 BFGS: 313 17:06:58 -626.261061 0.002124 BFGS: 314 17:06:58 -626.261063 0.002016 BFGS: 315 17:06:58 -626.261065 0.001970 BFGS: 316 17:06:58 -626.261067 0.002035 BFGS: 317 17:06:58 -626.261068 0.002040 BFGS: 318 17:06:59 -626.261070 0.001994 BFGS: 319 17:06:59 -626.261070 0.001957 BFGS: 320 17:06:59 -626.261071 0.001941 BFGS: 321 17:06:59 -626.261072 0.001958 BFGS: 322 17:06:59 -626.261073 0.001957 BFGS: 323 17:07:00 -626.261076 0.002339 BFGS: 324 17:07:00 -626.261078 0.002121 BFGS: 325 17:07:00 -626.261080 0.002011 BFGS: 326 17:07:00 -626.261082 0.002121 BFGS: 327 17:07:00 -626.261084 0.002233 BFGS: 328 17:07:01 -626.261086 0.002659 BFGS: 329 17:07:01 -626.261089 0.002800 BFGS: 330 17:07:01 -626.261094 0.002196 BFGS: 331 17:07:01 -626.261099 0.002515 BFGS: 332 17:07:01 -626.261106 0.003515 BFGS: 333 17:07:01 -626.261113 0.004941 BFGS: 334 17:07:02 -626.261122 0.006365 BFGS: 335 17:07:02 -626.261132 0.007287 BFGS: 336 17:07:02 -626.261143 0.007137 BFGS: 337 17:07:02 -626.261154 0.005813 BFGS: 338 17:07:02 -626.261163 0.004718 BFGS: 339 17:07:02 -626.261173 0.004747 BFGS: 340 17:07:03 -626.261185 0.004586 BFGS: 341 17:07:03 -626.261201 0.003600 BFGS: 342 17:07:03 -626.261212 0.003440 BFGS: 343 17:07:03 -626.261224 0.003812 BFGS: 344 17:07:03 -626.261232 0.003660 BFGS: 345 17:07:04 -626.261237 0.003075 BFGS: 346 17:07:04 -626.261239 0.002283 BFGS: 347 17:07:04 -626.261240 0.001682 BFGS: 348 17:07:04 -626.261241 0.001598 BFGS: 349 17:07:05 -626.261243 0.004425 BFGS: 350 17:07:05 -626.261244 0.002869 BFGS: 351 17:07:05 -626.261246 0.000867 BFGS: 352 17:07:05 -626.261246 0.000642 BFGS: 353 17:07:06 -626.261247 0.000311 BFGS: 354 17:07:06 -626.261247 0.000249 BFGS: 355 17:07:06 -626.261247 0.000209 BFGS: 356 17:07:06 -626.261247 0.000171 BFGS: 357 17:07:06 -626.261247 0.000119 BFGS: 358 17:07:07 -626.261247 0.000094 BFGS: 359 17:07:07 -626.261247 0.000048 BFGS: 360 17:07:07 -626.261247 0.000032 BFGS: 361 17:07:07 -626.261247 0.000015 BFGS: 362 17:07:07 -626.261247 0.000008 BFGS: 363 17:07:07 -626.261247 0.000005 BFGS: 364 17:07:08 -626.261247 0.000003 BFGS: 365 17:07:08 -626.261247 0.000001 BFGS: 366 17:07:08 -626.261247 0.000000 BFGS: 367 17:07:08 -626.261247 0.000000 BFGS: 368 17:07:08 -626.261247 0.000000 BFGS: 369 17:07:09 -626.261247 0.000000 BFGS: 370 17:07:09 -626.261247 0.000000 BFGS: 371 17:07:09 -626.261247 0.000000 BFGS: 372 17:07:09 -626.261247 0.000000 Minimization converged after 372 steps. Maximum force component: 6.6572735770337174e-09 eV/Angstrom Maximum stress component: 2.0964433078387374e-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 5.86307076e-01 8.75408691e-02] [0.00000000e+00 4.13692924e-01 8.75408691e-02] [7.56305090e-35 5.86307076e-01 9.12459131e-01] [0.00000000e+00 4.13692924e-01 9.12459131e-01] [5.00000000e-01 8.63070759e-02 5.87540869e-01] [5.00000000e-01 9.13692924e-01 5.87540869e-01] [5.00000000e-01 8.63070759e-02 4.12459131e-01] [5.00000000e-01 9.13692924e-01 4.12459131e-01] [7.73031149e-01 9.21144409e-01 1.94349764e-16] [2.26968851e-01 7.88555908e-02 1.94349764e-16] [2.26968851e-01 9.21144409e-01 1.94349764e-16] [7.73031149e-01 7.88555908e-02 1.94349764e-16] [2.73031149e-01 4.21144409e-01 5.00000000e-01] [7.26968851e-01 5.78855591e-01 5.00000000e-01] [7.26968851e-01 4.21144409e-01 5.00000000e-01] [2.73031149e-01 5.78855591e-01 5.00000000e-01] [9.47718871e-01 0.00000000e+00 4.14502270e-01] [5.22811290e-02 0.00000000e+00 4.14502270e-01] [5.22811290e-02 0.00000000e+00 5.85497730e-01] [9.47718871e-01 0.00000000e+00 5.85497730e-01] [4.47718871e-01 5.00000000e-01 9.14502270e-01] [5.52281129e-01 5.00000000e-01 9.14502270e-01] [5.52281129e-01 5.00000000e-01 8.54977299e-02] [4.47718871e-01 5.00000000e-01 8.54977299e-02] [3.30563587e-01 4.20709180e-01 7.53501394e-01] [6.69436413e-01 5.79290820e-01 7.53501394e-01] [6.69436413e-01 4.20709180e-01 2.46498606e-01] [3.30563587e-01 5.79290820e-01 2.46498606e-01] [8.30563587e-01 9.20709180e-01 2.53501394e-01] [1.69436413e-01 7.92908201e-02 2.53501394e-01] [1.69436413e-01 9.20709180e-01 7.46498606e-01] [8.30563587e-01 7.92908201e-02 7.46498606e-01] [6.69436413e-01 5.79290820e-01 2.46498606e-01] [3.30563587e-01 4.20709180e-01 2.46498606e-01] [3.30563587e-01 5.79290820e-01 7.53501394e-01] [6.69436413e-01 4.20709180e-01 7.53501394e-01] [1.69436413e-01 7.92908201e-02 7.46498606e-01] [8.30563587e-01 9.20709180e-01 7.46498606e-01] [8.30563587e-01 7.92908201e-02 2.53501394e-01] [1.69436413e-01 9.20709180e-01 2.53501394e-01] [4.06009959e-01 3.75630471e-01 8.36263199e-01] [5.93990041e-01 6.24369529e-01 8.36263199e-01] [5.93990041e-01 3.75630471e-01 1.63736801e-01] [4.06009959e-01 6.24369529e-01 1.63736801e-01] [9.06009959e-01 8.75630471e-01 3.36263199e-01] [9.39900412e-02 1.24369529e-01 3.36263199e-01] [9.39900412e-02 8.75630471e-01 6.63736801e-01] [9.06009959e-01 1.24369529e-01 6.63736801e-01] [5.93990041e-01 6.24369529e-01 1.63736801e-01] [4.06009959e-01 3.75630471e-01 1.63736801e-01] [4.06009959e-01 6.24369529e-01 8.36263199e-01] [5.93990041e-01 3.75630471e-01 8.36263199e-01] [9.39900412e-02 1.24369529e-01 6.63736801e-01] [9.06009959e-01 8.75630471e-01 6.63736801e-01] [9.06009959e-01 1.24369529e-01 3.36263199e-01] [9.39900412e-02 8.75630471e-01 3.36263199e-01] [3.02956790e-01 3.41444644e-01 6.27309363e-01] [6.97043210e-01 6.58555356e-01 6.27309363e-01] [6.97043210e-01 3.41444644e-01 3.72690637e-01] [3.02956790e-01 6.58555356e-01 3.72690637e-01] [8.02956790e-01 8.41444644e-01 1.27309363e-01] [1.97043210e-01 1.58555356e-01 1.27309363e-01] [1.97043210e-01 8.41444644e-01 8.72690637e-01] [8.02956790e-01 1.58555356e-01 8.72690637e-01] [6.97043210e-01 6.58555356e-01 3.72690637e-01] [3.02956790e-01 3.41444644e-01 3.72690637e-01] [3.02956790e-01 6.58555356e-01 6.27309363e-01] [6.97043210e-01 3.41444644e-01 6.27309363e-01] [1.97043210e-01 1.58555356e-01 8.72690637e-01] [8.02956790e-01 8.41444644e-01 8.72690637e-01] [8.02956790e-01 1.58555356e-01 1.27309363e-01] [1.97043210e-01 8.41444644e-01 1.27309363e-01] [4.53250123e-01 2.51453421e-01 7.82700901e-01] [5.46749877e-01 7.48546579e-01 7.82700901e-01] [5.46749877e-01 2.51453421e-01 2.17299099e-01] [4.53250123e-01 7.48546579e-01 2.17299099e-01] [9.53250123e-01 7.51453421e-01 2.82700901e-01] [4.67498768e-02 2.48546579e-01 2.82700901e-01] [4.67498768e-02 7.51453421e-01 7.17299099e-01] [9.53250123e-01 2.48546579e-01 7.17299099e-01] [5.46749877e-01 7.48546579e-01 2.17299099e-01] [4.53250123e-01 2.51453421e-01 2.17299099e-01] [4.53250123e-01 7.48546579e-01 7.82700901e-01] [5.46749877e-01 2.51453421e-01 7.82700901e-01] [4.67498768e-02 2.48546579e-01 7.17299099e-01] [9.53250123e-01 7.51453421e-01 7.17299099e-01] [9.53250123e-01 2.48546579e-01 2.82700901e-01] [4.67498768e-02 7.51453421e-01 2.82700901e-01] [3.51954324e-01 2.14421039e-01 5.78622302e-01] [6.48045676e-01 7.85578961e-01 5.78622302e-01] [6.48045676e-01 2.14421039e-01 4.21377698e-01] [3.51954324e-01 7.85578961e-01 4.21377698e-01] [8.51954324e-01 7.14421039e-01 7.86223020e-02] [1.48045676e-01 2.85578961e-01 7.86223020e-02] [1.48045676e-01 7.14421039e-01 9.21377698e-01] [8.51954324e-01 2.85578961e-01 9.21377698e-01] [6.48045676e-01 7.85578961e-01 4.21377698e-01] [3.51954324e-01 2.14421039e-01 4.21377698e-01] [3.51954324e-01 7.85578961e-01 5.78622302e-01] [6.48045676e-01 2.14421039e-01 5.78622302e-01] [1.48045676e-01 2.85578961e-01 9.21377698e-01] [8.51954324e-01 7.14421039e-01 9.21377698e-01] [8.51954324e-01 2.85578961e-01 7.86223020e-02] [1.48045676e-01 7.14421039e-01 7.86223020e-02] [4.26601140e-01 1.65276384e-01 6.57806350e-01] [5.73398860e-01 8.34723616e-01 6.57806350e-01] [5.73398860e-01 1.65276384e-01 3.42193650e-01] [4.26601140e-01 8.34723616e-01 3.42193650e-01] [9.26601140e-01 6.65276384e-01 1.57806350e-01] [7.33988600e-02 3.34723616e-01 1.57806350e-01] [7.33988600e-02 6.65276384e-01 8.42193650e-01] [9.26601140e-01 3.34723616e-01 8.42193650e-01] [5.73398860e-01 8.34723616e-01 3.42193650e-01] [4.26601140e-01 1.65276384e-01 3.42193650e-01] [4.26601140e-01 8.34723616e-01 6.57806350e-01] [5.73398860e-01 1.65276384e-01 6.57806350e-01] [7.33988600e-02 3.34723616e-01 8.42193650e-01] [9.26601140e-01 6.65276384e-01 8.42193650e-01] [9.26601140e-01 3.34723616e-01 1.57806350e-01] [7.33988600e-02 6.65276384e-01 1.57806350e-01]] cellpar = Cell([[17.03018756978969, 0.0, 0.0], [0.0, 10.076701630171947, 3.7950313951615043e-34], [0.0, 2.487928243461831e-31, 10.180740903806337]]) forces = [[ 0.00000000e+00 3.93569355e-09 -1.41816897e-09] [ 0.00000000e+00 -3.93569355e-09 -1.41816897e-09] [ 0.00000000e+00 3.93569355e-09 1.41816897e-09] [ 0.00000000e+00 -3.93569355e-09 1.41816897e-09] [ 0.00000000e+00 3.93569355e-09 -1.41816897e-09] [ 0.00000000e+00 -3.93569355e-09 -1.41816897e-09] [ 0.00000000e+00 3.93569355e-09 1.41816897e-09] [ 0.00000000e+00 -3.93569355e-09 1.41816897e-09] [ 1.09817633e-09 3.84243318e-09 -1.56859150e-32] [-1.09817633e-09 -3.84243318e-09 4.70577450e-32] [-1.09817633e-09 3.84243318e-09 1.44711584e-43] [ 1.09817633e-09 -3.84243318e-09 -1.44711584e-43] [ 1.09817633e-09 3.84243318e-09 1.44711584e-43] [-1.09817633e-09 -3.84243318e-09 -1.44711584e-43] [-1.09817633e-09 3.84243318e-09 1.44711584e-43] [ 1.09817633e-09 -3.84243318e-09 -1.44711584e-43] [ 4.67738789e-09 -1.07703148e-40 -4.40727279e-09] [-4.67738789e-09 -1.07703148e-40 -4.40727279e-09] [-4.67738789e-09 1.07703148e-40 4.40727279e-09] [ 4.67738789e-09 1.07703148e-40 4.40727279e-09] [ 4.67738789e-09 -1.07703148e-40 -4.40727279e-09] [-4.67738789e-09 -1.07703148e-40 -4.40727279e-09] [-4.67738789e-09 1.07703148e-40 4.40727279e-09] [ 4.67738789e-09 1.07703148e-40 4.40727279e-09] [ 2.62313698e-09 2.65681534e-09 3.96819072e-09] [-2.62313698e-09 -2.65681534e-09 3.96819072e-09] [-2.62313698e-09 2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 -2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 2.65681534e-09 3.96819072e-09] [-2.62313698e-09 -2.65681534e-09 3.96819072e-09] [-2.62313698e-09 2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 -2.65681534e-09 -3.96819072e-09] [-2.62313698e-09 -2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 -2.65681534e-09 3.96819072e-09] [-2.62313698e-09 2.65681534e-09 3.96819072e-09] [-2.62313698e-09 -2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 2.65681534e-09 -3.96819072e-09] [ 2.62313698e-09 -2.65681534e-09 3.96819072e-09] [-2.62313698e-09 2.65681534e-09 3.96819072e-09] [-1.58370195e-09 -3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 -3.29049330e-09 5.25585514e-10] [-1.58370195e-09 3.29049330e-09 5.25585514e-10] [-1.58370195e-09 -3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 -3.29049330e-09 5.25585514e-10] [-1.58370195e-09 3.29049330e-09 5.25585514e-10] [ 1.58370195e-09 3.29049330e-09 5.25585514e-10] [-1.58370195e-09 -3.29049330e-09 5.25585514e-10] [-1.58370195e-09 3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 -3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 3.29049330e-09 5.25585514e-10] [-1.58370195e-09 -3.29049330e-09 5.25585514e-10] [-1.58370195e-09 3.29049330e-09 -5.25585514e-10] [ 1.58370195e-09 -3.29049330e-09 -5.25585514e-10] [-6.55874419e-09 1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 -1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 1.59455678e-09 6.37048013e-09] [-6.55874419e-09 -1.59455678e-09 6.37048013e-09] [-6.55874419e-09 1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 -1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 1.59455678e-09 6.37048013e-09] [-6.55874419e-09 -1.59455678e-09 6.37048013e-09] [ 6.55874419e-09 -1.59455678e-09 6.37048013e-09] [-6.55874419e-09 1.59455678e-09 6.37048013e-09] [-6.55874419e-09 -1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 -1.59455678e-09 6.37048013e-09] [-6.55874419e-09 1.59455678e-09 6.37048013e-09] [-6.55874419e-09 -1.59455678e-09 -6.37048013e-09] [ 6.55874419e-09 1.59455678e-09 -6.37048013e-09] [-3.31464420e-09 9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 -9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 9.80575696e-10 1.50077872e-10] [-3.31464420e-09 -9.80575696e-10 1.50077872e-10] [-3.31464420e-09 9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 -9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 9.80575696e-10 1.50077872e-10] [-3.31464420e-09 -9.80575696e-10 1.50077872e-10] [ 3.31464420e-09 -9.80575696e-10 1.50077872e-10] [-3.31464420e-09 9.80575696e-10 1.50077872e-10] [-3.31464420e-09 -9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 -9.80575696e-10 1.50077872e-10] [-3.31464420e-09 9.80575696e-10 1.50077872e-10] [-3.31464420e-09 -9.80575696e-10 -1.50077872e-10] [ 3.31464420e-09 9.80575696e-10 -1.50077872e-10] [ 3.32752714e-10 -2.29505338e-10 3.85479080e-09] [-3.32752714e-10 2.29505338e-10 3.85479080e-09] [-3.32752714e-10 -2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 -2.29505338e-10 3.85479080e-09] [-3.32752714e-10 2.29505338e-10 3.85479080e-09] [-3.32752714e-10 -2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 2.29505338e-10 -3.85479080e-09] [-3.32752714e-10 2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 -2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 2.29505338e-10 3.85479080e-09] [-3.32752714e-10 -2.29505338e-10 3.85479080e-09] [-3.32752714e-10 2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 -2.29505338e-10 -3.85479080e-09] [ 3.32752714e-10 2.29505338e-10 3.85479080e-09] [-3.32752714e-10 -2.29505338e-10 3.85479080e-09] [-6.65727358e-09 -4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 -4.60433609e-10 7.92638968e-10] [-6.65727358e-09 4.60433609e-10 7.92638968e-10] [-6.65727358e-09 -4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 -4.60433609e-10 7.92638968e-10] [-6.65727358e-09 4.60433609e-10 7.92638968e-10] [ 6.65727358e-09 4.60433609e-10 7.92638968e-10] [-6.65727358e-09 -4.60433609e-10 7.92638968e-10] [-6.65727358e-09 4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 -4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 4.60433609e-10 7.92638968e-10] [-6.65727358e-09 -4.60433609e-10 7.92638968e-10] [-6.65727358e-09 4.60433609e-10 -7.92638968e-10] [ 6.65727358e-09 -4.60433609e-10 -7.92638968e-10]] stress = [-2.09644331e-10 -7.04297889e-11 -1.14152980e-10 3.84479026e-33 0.00000000e+00 0.00000000e+00] energy per atom = -5.218843723879288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0