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_GW_GaoWeber_2002_SiC__SM_606253546840_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 -409.691782 24.675818 BFGS: 1 17:04:17 -508.508389 17.097501 BFGS: 2 17:04:18 -552.977929 11.551927 BFGS: 3 17:04:19 -572.184691 7.285491 BFGS: 4 17:04:20 -574.875358 14.651564 BFGS: 5 17:04:20 -587.114856 8.709929 BFGS: 6 17:04:20 -595.171295 5.808798 BFGS: 7 17:04:21 -600.942691 4.559565 BFGS: 8 17:04:21 -605.738925 3.820410 BFGS: 9 17:04:21 -609.783493 3.214263 BFGS: 10 17:04:21 -613.067455 2.277020 BFGS: 11 17:04:22 -615.463795 1.581303 BFGS: 12 17:04:22 -617.086932 0.993610 BFGS: 13 17:04:22 -618.183861 0.937102 BFGS: 14 17:04:23 -618.895487 0.905646 BFGS: 15 17:04:23 -619.321803 0.801133 BFGS: 16 17:04:23 -619.595245 0.792791 BFGS: 17 17:04:24 -619.784506 1.336976 BFGS: 18 17:04:24 -620.031271 0.605271 BFGS: 19 17:04:25 -620.287972 0.439707 BFGS: 20 17:04:25 -620.489825 0.511308 BFGS: 21 17:04:26 -620.617612 0.488888 BFGS: 22 17:04:27 -620.796095 0.496940 BFGS: 23 17:04:27 -620.928080 0.467375 BFGS: 24 17:04:27 -621.028229 0.381738 BFGS: 25 17:04:28 -621.049198 1.590053 BFGS: 26 17:04:28 -621.134576 0.892194 BFGS: 27 17:04:29 -621.177299 0.307081 BFGS: 28 17:04:29 -621.255560 0.539838 BFGS: 29 17:04:30 -621.276837 0.410627 BFGS: 30 17:04:30 -621.313396 0.414394 BFGS: 31 17:04:31 -621.347366 0.409167 BFGS: 32 17:04:32 -621.381671 0.400813 BFGS: 33 17:04:32 -621.416227 0.391421 BFGS: 34 17:04:33 -621.450614 0.408941 BFGS: 35 17:04:33 -621.484517 0.423350 BFGS: 36 17:04:34 -621.517739 0.424645 BFGS: 37 17:04:35 -621.550164 0.416989 BFGS: 38 17:04:35 -621.581731 0.403005 BFGS: 39 17:04:35 -621.612429 0.384477 BFGS: 40 17:04:36 -621.642281 0.362706 BFGS: 41 17:04:36 -621.671345 0.338698 BFGS: 42 17:04:37 -621.699703 0.329655 BFGS: 43 17:04:37 -621.727452 0.329119 BFGS: 44 17:04:38 -621.754695 0.329652 BFGS: 45 17:04:39 -621.781537 0.330748 BFGS: 46 17:04:39 -621.808149 0.332464 BFGS: 47 17:04:40 -621.834633 0.334231 BFGS: 48 17:04:41 -621.860980 0.336006 BFGS: 49 17:04:41 -621.887211 0.337755 BFGS: 50 17:04:42 -621.913348 0.339453 BFGS: 51 17:04:42 -621.939414 0.341082 BFGS: 52 17:04:43 -621.965426 0.342628 BFGS: 53 17:04:43 -621.991399 0.344085 BFGS: 54 17:04:44 -622.017341 0.345448 BFGS: 55 17:04:44 -622.043259 0.346714 BFGS: 56 17:04:45 -622.069155 0.347883 BFGS: 57 17:04:45 -622.095029 0.348956 BFGS: 58 17:04:45 -622.120877 0.349934 BFGS: 59 17:04:46 -622.145901 0.376066 BFGS: 60 17:04:46 -622.168343 0.428188 BFGS: 61 17:04:47 -622.193643 0.453454 BFGS: 62 17:04:47 -622.220189 0.492123 BFGS: 63 17:04:47 -622.247678 0.511486 BFGS: 64 17:04:48 -622.275786 0.525610 BFGS: 65 17:04:48 -622.304382 0.535144 BFGS: 66 17:04:49 -622.333372 0.542042 BFGS: 67 17:04:49 -622.362693 0.547081 BFGS: 68 17:04:49 -622.392287 0.550811 BFGS: 69 17:04:50 -622.422106 0.553553 BFGS: 70 17:04:51 -622.452103 0.555525 BFGS: 71 17:04:51 -622.482237 0.556870 BFGS: 72 17:04:51 -622.512470 0.557694 BFGS: 73 17:04:52 -622.542770 0.558072 BFGS: 74 17:04:52 -622.573106 0.558066 BFGS: 75 17:04:53 -622.603454 0.557723 BFGS: 76 17:04:53 -622.633791 0.557083 BFGS: 77 17:04:54 -622.664098 0.556180 BFGS: 78 17:04:54 -622.694360 0.555042 BFGS: 79 17:04:55 -622.724564 0.553694 BFGS: 80 17:04:55 -622.754698 0.552157 BFGS: 81 17:04:56 -622.784754 0.550452 BFGS: 82 17:04:56 -622.814725 0.548596 BFGS: 83 17:04:57 -622.844604 0.546602 BFGS: 84 17:04:57 -622.874389 0.544486 BFGS: 85 17:04:58 -622.904074 0.542258 BFGS: 86 17:04:59 -622.933658 0.539930 BFGS: 87 17:04:59 -622.963139 0.537511 BFGS: 88 17:05:00 -622.992516 0.535011 BFGS: 89 17:05:00 -623.021788 0.532435 BFGS: 90 17:05:01 -623.050954 0.529793 BFGS: 91 17:05:01 -623.080015 0.527090 BFGS: 92 17:05:02 -623.108970 0.524331 BFGS: 93 17:05:02 -623.137820 0.521522 BFGS: 94 17:05:03 -623.166565 0.518667 BFGS: 95 17:05:03 -623.195206 0.515771 BFGS: 96 17:05:04 -623.223743 0.512837 BFGS: 97 17:05:04 -623.252177 0.509869 BFGS: 98 17:05:04 -623.280509 0.506870 BFGS: 99 17:05:05 -623.308738 0.503842 BFGS: 100 17:05:05 -623.336866 0.500789 BFGS: 101 17:05:06 -623.364892 0.497712 BFGS: 102 17:05:06 -623.392818 0.494615 BFGS: 103 17:05:06 -623.420644 0.491498 BFGS: 104 17:05:07 -623.448370 0.488364 BFGS: 105 17:05:07 -623.475996 0.485214 BFGS: 106 17:05:08 -623.503523 0.482051 BFGS: 107 17:05:09 -623.530951 0.478874 BFGS: 108 17:05:09 -623.558280 0.475686 BFGS: 109 17:05:10 -623.585510 0.472488 BFGS: 110 17:05:11 -623.612641 0.469281 BFGS: 111 17:05:11 -623.639673 0.466066 BFGS: 112 17:05:12 -623.666607 0.462844 BFGS: 113 17:05:12 -623.693441 0.459616 BFGS: 114 17:05:13 -623.720176 0.456383 BFGS: 115 17:05:13 -623.746812 0.453144 BFGS: 116 17:05:14 -623.773348 0.449903 BFGS: 117 17:05:14 -623.799785 0.446658 BFGS: 118 17:05:15 -623.826121 0.443410 BFGS: 119 17:05:16 -623.852357 0.440161 BFGS: 120 17:05:17 -623.878492 0.436910 BFGS: 121 17:05:17 -623.904526 0.433658 BFGS: 122 17:05:17 -623.930459 0.430406 BFGS: 123 17:05:18 -623.956289 0.427155 BFGS: 124 17:05:18 -623.982017 0.423903 BFGS: 125 17:05:19 -624.007642 0.420653 BFGS: 126 17:05:19 -624.033163 0.417404 BFGS: 127 17:05:20 -624.058581 0.414156 BFGS: 128 17:05:20 -624.083894 0.410911 BFGS: 129 17:05:20 -624.109102 0.407667 BFGS: 130 17:05:21 -624.134205 0.404427 BFGS: 131 17:05:21 -624.159202 0.401189 BFGS: 132 17:05:22 -624.184092 0.397954 BFGS: 133 17:05:22 -624.208875 0.394723 BFGS: 134 17:05:23 -624.233550 0.391496 BFGS: 135 17:05:23 -624.258117 0.388272 BFGS: 136 17:05:23 -624.282576 0.385052 BFGS: 137 17:05:24 -624.306924 0.381837 BFGS: 138 17:05:24 -624.331163 0.378625 BFGS: 139 17:05:24 -624.355291 0.375419 BFGS: 140 17:05:25 -624.379308 0.372217 BFGS: 141 17:05:25 -624.403213 0.369020 BFGS: 142 17:05:26 -624.427005 0.365829 BFGS: 143 17:05:27 -624.450685 0.362642 BFGS: 144 17:05:28 -624.474251 0.359461 BFGS: 145 17:05:28 -624.497703 0.356285 BFGS: 146 17:05:29 -624.521040 0.353115 BFGS: 147 17:05:29 -624.544261 0.349951 BFGS: 148 17:05:29 -624.567367 0.346793 BFGS: 149 17:05:30 -624.590356 0.343640 BFGS: 150 17:05:31 -624.613228 0.340493 BFGS: 151 17:05:32 -624.635983 0.337353 BFGS: 152 17:05:32 -624.658618 0.334219 BFGS: 153 17:05:33 -624.681136 0.331091 BFGS: 154 17:05:33 -624.703533 0.327969 BFGS: 155 17:05:34 -624.725811 0.324854 BFGS: 156 17:05:34 -624.747968 0.321746 BFGS: 157 17:05:34 -624.770003 0.318644 BFGS: 158 17:05:34 -624.791917 0.315549 BFGS: 159 17:05:34 -624.813709 0.312460 BFGS: 160 17:05:34 -624.835377 0.309379 BFGS: 161 17:05:34 -624.856922 0.306304 BFGS: 162 17:05:34 -624.878344 0.303236 BFGS: 163 17:05:35 -624.899640 0.300175 BFGS: 164 17:05:35 -624.920811 0.297121 BFGS: 165 17:05:35 -624.941857 0.294074 BFGS: 166 17:05:36 -624.962776 0.291035 BFGS: 167 17:05:37 -624.983569 0.288002 BFGS: 168 17:05:38 -625.004234 0.284977 BFGS: 169 17:05:38 -625.024771 0.281959 BFGS: 170 17:05:39 -625.045180 0.278949 BFGS: 171 17:05:40 -625.065459 0.275945 BFGS: 172 17:05:40 -625.085609 0.272950 BFGS: 173 17:05:41 -625.105629 0.272128 BFGS: 174 17:05:42 -625.125519 0.271350 BFGS: 175 17:05:42 -625.145276 0.270545 BFGS: 176 17:05:43 -625.164903 0.269713 BFGS: 177 17:05:43 -625.184396 0.268855 BFGS: 178 17:05:44 -625.203757 0.267971 BFGS: 179 17:05:44 -625.222985 0.267061 BFGS: 180 17:05:45 -625.242078 0.266126 BFGS: 181 17:05:46 -625.261037 0.265164 BFGS: 182 17:05:46 -625.279861 0.264177 BFGS: 183 17:05:46 -625.298549 0.263165 BFGS: 184 17:05:46 -625.317101 0.262128 BFGS: 185 17:05:46 -625.335517 0.261065 BFGS: 186 17:05:47 -625.353794 0.259977 BFGS: 187 17:05:47 -625.371935 0.258865 BFGS: 188 17:05:48 -625.389936 0.257728 BFGS: 189 17:05:49 -625.407799 0.256566 BFGS: 190 17:05:50 -625.425522 0.255380 BFGS: 191 17:05:51 -625.443105 0.254170 BFGS: 192 17:05:51 -625.460547 0.252935 BFGS: 193 17:05:51 -625.477848 0.251676 BFGS: 194 17:05:52 -625.495007 0.250392 BFGS: 195 17:05:52 -625.512024 0.249085 BFGS: 196 17:05:53 -625.528897 0.247754 BFGS: 197 17:05:53 -625.545628 0.246399 BFGS: 198 17:05:54 -625.562213 0.245020 BFGS: 199 17:05:55 -625.578654 0.243617 BFGS: 200 17:05:55 -625.594950 0.242191 BFGS: 201 17:05:56 -625.611100 0.240741 BFGS: 202 17:05:56 -625.627103 0.239267 BFGS: 203 17:05:56 -625.642959 0.237769 BFGS: 204 17:05:57 -625.658667 0.236249 BFGS: 205 17:05:57 -625.674227 0.234704 BFGS: 206 17:05:58 -625.689637 0.233137 BFGS: 207 17:05:59 -625.704898 0.231545 BFGS: 208 17:05:59 -625.720009 0.229931 BFGS: 209 17:06:00 -625.734968 0.228292 BFGS: 210 17:06:01 -625.749776 0.226631 BFGS: 211 17:06:01 -625.764432 0.224946 BFGS: 212 17:06:02 -625.778934 0.223238 BFGS: 213 17:06:02 -625.793283 0.221506 BFGS: 214 17:06:02 -625.807478 0.219751 BFGS: 215 17:06:03 -625.821518 0.217973 BFGS: 216 17:06:03 -625.835402 0.216171 BFGS: 217 17:06:04 -625.849130 0.214345 BFGS: 218 17:06:04 -625.862701 0.212496 BFGS: 219 17:06:05 -625.876114 0.210624 BFGS: 220 17:06:05 -625.889368 0.208728 BFGS: 221 17:06:05 -625.902464 0.206809 BFGS: 222 17:06:06 -625.915399 0.204865 BFGS: 223 17:06:06 -625.928174 0.202899 BFGS: 224 17:06:07 -625.940788 0.200908 BFGS: 225 17:06:07 -625.953239 0.198894 BFGS: 226 17:06:07 -625.965527 0.196856 BFGS: 227 17:06:08 -625.977652 0.194793 BFGS: 228 17:06:08 -625.989613 0.192707 BFGS: 229 17:06:09 -626.001408 0.190597 BFGS: 230 17:06:09 -626.013037 0.188462 BFGS: 231 17:06:09 -626.024499 0.186304 BFGS: 232 17:06:10 -626.035794 0.184121 BFGS: 233 17:06:10 -626.046920 0.181913 BFGS: 234 17:06:10 -626.057877 0.179681 BFGS: 235 17:06:11 -626.068664 0.177423 BFGS: 236 17:06:11 -626.079280 0.175142 BFGS: 237 17:06:11 -626.089724 0.172835 BFGS: 238 17:06:11 -626.099996 0.170502 BFGS: 239 17:06:12 -626.110093 0.168145 BFGS: 240 17:06:12 -626.120017 0.165762 BFGS: 241 17:06:12 -626.129765 0.163353 BFGS: 242 17:06:13 -626.139336 0.160918 BFGS: 243 17:06:13 -626.148731 0.158458 BFGS: 244 17:06:13 -626.157947 0.155970 BFGS: 245 17:06:14 -626.166984 0.153457 BFGS: 246 17:06:14 -626.175841 0.150916 BFGS: 247 17:06:14 -626.184517 0.148349 BFGS: 248 17:06:14 -626.193010 0.145754 BFGS: 249 17:06:15 -626.201321 0.143131 BFGS: 250 17:06:15 -626.209448 0.140480 BFGS: 251 17:06:16 -626.217389 0.137801 BFGS: 252 17:06:16 -626.225144 0.135094 BFGS: 253 17:06:17 -626.232712 0.132357 BFGS: 254 17:06:17 -626.240091 0.129591 BFGS: 255 17:06:17 -626.247280 0.126795 BFGS: 256 17:06:17 -626.254280 0.123968 BFGS: 257 17:06:18 -626.261087 0.121111 BFGS: 258 17:06:18 -626.267701 0.118222 BFGS: 259 17:06:19 -626.274121 0.115300 BFGS: 260 17:06:19 -626.280345 0.112346 BFGS: 261 17:06:19 -626.286372 0.109359 BFGS: 262 17:06:20 -626.292202 0.106337 BFGS: 263 17:06:20 -626.297832 0.103281 BFGS: 264 17:06:21 -626.303262 0.100188 BFGS: 265 17:06:21 -626.308489 0.097058 BFGS: 266 17:06:21 -626.313513 0.093891 BFGS: 267 17:06:22 -626.318331 0.090683 BFGS: 268 17:06:22 -626.322944 0.087436 BFGS: 269 17:06:23 -626.327348 0.084145 BFGS: 270 17:06:23 -626.331542 0.080811 BFGS: 271 17:06:23 -626.335525 0.077432 BFGS: 272 17:06:24 -626.339296 0.074004 BFGS: 273 17:06:24 -626.342851 0.070525 BFGS: 274 17:06:25 -626.346189 0.066993 BFGS: 275 17:06:25 -626.349309 0.063404 BFGS: 276 17:06:26 -626.352208 0.059754 BFGS: 277 17:06:26 -626.354885 0.056039 BFGS: 278 17:06:27 -626.357336 0.052251 BFGS: 279 17:06:27 -626.359561 0.048385 BFGS: 280 17:06:27 -626.361556 0.044430 BFGS: 281 17:06:28 -626.363331 0.040503 BFGS: 282 17:06:28 -626.364893 0.036363 BFGS: 283 17:06:29 -626.366243 0.031749 BFGS: 284 17:06:29 -626.367382 0.026615 BFGS: 285 17:06:30 -626.368315 0.020833 BFGS: 286 17:06:30 -626.369057 0.015738 BFGS: 287 17:06:30 -626.369657 0.017133 BFGS: 288 17:06:31 -626.370117 0.017030 BFGS: 289 17:06:31 -626.370851 0.068856 BFGS: 290 17:06:32 -626.371910 0.024987 BFGS: 291 17:06:32 -626.372487 0.024721 BFGS: 292 17:06:32 -626.372858 0.018339 BFGS: 293 17:06:33 -626.373032 0.016192 BFGS: 294 17:06:33 -626.373082 0.015496 BFGS: 295 17:06:34 -626.373175 0.010158 BFGS: 296 17:06:34 -626.373204 0.006966 BFGS: 297 17:06:35 -626.373229 0.006304 BFGS: 298 17:06:35 -626.373252 0.008429 BFGS: 299 17:06:36 -626.373278 0.010332 BFGS: 300 17:06:36 -626.373301 0.010462 BFGS: 301 17:06:36 -626.373316 0.011143 BFGS: 302 17:06:37 -626.373328 0.006179 BFGS: 303 17:06:37 -626.373337 0.004474 BFGS: 304 17:06:37 -626.373346 0.011811 BFGS: 305 17:06:38 -626.373350 0.002299 BFGS: 306 17:06:38 -626.373352 0.002294 BFGS: 307 17:06:38 -626.373357 0.003342 BFGS: 308 17:06:38 -626.373358 0.002262 BFGS: 309 17:06:39 -626.373359 0.002260 BFGS: 310 17:06:39 -626.373361 0.002254 BFGS: 311 17:06:39 -626.373363 0.003575 BFGS: 312 17:06:39 -626.373365 0.003192 BFGS: 313 17:06:40 -626.373367 0.002158 BFGS: 314 17:06:40 -626.373368 0.002119 BFGS: 315 17:06:40 -626.373369 0.002080 BFGS: 316 17:06:40 -626.373370 0.002040 BFGS: 317 17:06:41 -626.373371 0.002001 BFGS: 318 17:06:41 -626.373372 0.002009 BFGS: 319 17:06:41 -626.373374 0.002459 BFGS: 320 17:06:41 -626.373378 0.003972 BFGS: 321 17:06:42 -626.373385 0.004937 BFGS: 322 17:06:42 -626.373397 0.004499 BFGS: 323 17:06:42 -626.373412 0.004878 BFGS: 324 17:06:42 -626.373428 0.005762 BFGS: 325 17:06:43 -626.373444 0.008368 BFGS: 326 17:06:43 -626.373462 0.009144 BFGS: 327 17:06:43 -626.373485 0.007166 BFGS: 328 17:06:44 -626.373511 0.009274 BFGS: 329 17:06:44 -626.373535 0.010619 BFGS: 330 17:06:45 -626.373551 0.009828 BFGS: 331 17:06:45 -626.373562 0.007803 BFGS: 332 17:06:45 -626.373569 0.005314 BFGS: 333 17:06:45 -626.373575 0.002819 BFGS: 334 17:06:46 -626.373578 0.001555 BFGS: 335 17:06:46 -626.373581 0.001360 BFGS: 336 17:06:46 -626.373582 0.000917 BFGS: 337 17:06:46 -626.373582 0.000476 BFGS: 338 17:06:47 -626.373582 0.000239 BFGS: 339 17:06:47 -626.373582 0.000173 BFGS: 340 17:06:47 -626.373582 0.000218 BFGS: 341 17:06:47 -626.373582 0.000252 BFGS: 342 17:06:47 -626.373582 0.000245 BFGS: 343 17:06:48 -626.373582 0.000207 BFGS: 344 17:06:48 -626.373582 0.000167 BFGS: 345 17:06:48 -626.373582 0.000136 BFGS: 346 17:06:48 -626.373582 0.000130 BFGS: 347 17:06:48 -626.373582 0.000138 BFGS: 348 17:06:49 -626.373582 0.000104 BFGS: 349 17:06:49 -626.373582 0.000051 BFGS: 350 17:06:49 -626.373582 0.000029 BFGS: 351 17:06:49 -626.373582 0.000014 BFGS: 352 17:06:50 -626.373582 0.000011 BFGS: 353 17:06:50 -626.373582 0.000010 BFGS: 354 17:06:50 -626.373582 0.000008 BFGS: 355 17:06:50 -626.373582 0.000007 BFGS: 356 17:06:51 -626.373582 0.000005 BFGS: 357 17:06:51 -626.373582 0.000004 BFGS: 358 17:06:52 -626.373582 0.000003 BFGS: 359 17:06:52 -626.373582 0.000002 BFGS: 360 17:06:52 -626.373582 0.000001 BFGS: 361 17:06:52 -626.373582 0.000000 BFGS: 362 17:06:53 -626.373582 0.000000 BFGS: 363 17:06:53 -626.373582 0.000000 BFGS: 364 17:06:53 -626.373582 0.000000 BFGS: 365 17:06:53 -626.373582 0.000000 BFGS: 366 17:06:54 -626.373582 0.000000 BFGS: 367 17:06:54 -626.373582 0.000000 BFGS: 368 17:06:54 -626.373582 0.000000 BFGS: 369 17:06:54 -626.373582 0.000000 Minimization converged after 369 steps. Maximum force component: 8.252227061630612e-09 eV/Angstrom Maximum stress component: 1.7212323158021057e-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 = [[6.43810673e-35 5.86330173e-01 8.75659887e-02] [0.00000000e+00 4.13669827e-01 8.75659887e-02] [0.00000000e+00 5.86330173e-01 9.12434011e-01] [0.00000000e+00 4.13669827e-01 9.12434011e-01] [5.00000000e-01 8.63301733e-02 5.87565989e-01] [5.00000000e-01 9.13669827e-01 5.87565989e-01] [5.00000000e-01 8.63301733e-02 4.12434011e-01] [5.00000000e-01 9.13669827e-01 4.12434011e-01] [7.73104996e-01 9.21159869e-01 1.94349764e-16] [2.26895004e-01 7.88401309e-02 1.94349764e-16] [2.26895004e-01 9.21159869e-01 1.94349764e-16] [7.73104996e-01 7.88401309e-02 1.94349764e-16] [2.73104996e-01 4.21159869e-01 5.00000000e-01] [7.26895004e-01 5.78840131e-01 5.00000000e-01] [7.26895004e-01 4.21159869e-01 5.00000000e-01] [2.73104996e-01 5.78840131e-01 5.00000000e-01] [9.47716439e-01 0.00000000e+00 4.14481095e-01] [5.22835609e-02 0.00000000e+00 4.14481095e-01] [5.22835609e-02 0.00000000e+00 5.85518905e-01] [9.47716439e-01 0.00000000e+00 5.85518905e-01] [4.47716439e-01 5.00000000e-01 9.14481095e-01] [5.52283561e-01 5.00000000e-01 9.14481095e-01] [5.52283561e-01 5.00000000e-01 8.55189049e-02] [4.47716439e-01 5.00000000e-01 8.55189049e-02] [3.30622962e-01 4.20718472e-01 7.53451278e-01] [6.69377038e-01 5.79281528e-01 7.53451278e-01] [6.69377038e-01 4.20718472e-01 2.46548722e-01] [3.30622962e-01 5.79281528e-01 2.46548722e-01] [8.30622962e-01 9.20718472e-01 2.53451278e-01] [1.69377038e-01 7.92815278e-02 2.53451278e-01] [1.69377038e-01 9.20718472e-01 7.46548722e-01] [8.30622962e-01 7.92815278e-02 7.46548722e-01] [6.69377038e-01 5.79281528e-01 2.46548722e-01] [3.30622962e-01 4.20718472e-01 2.46548722e-01] [3.30622962e-01 5.79281528e-01 7.53451278e-01] [6.69377038e-01 4.20718472e-01 7.53451278e-01] [1.69377038e-01 7.92815278e-02 7.46548722e-01] [8.30622962e-01 9.20718472e-01 7.46548722e-01] [8.30622962e-01 7.92815278e-02 2.53451278e-01] [1.69377038e-01 9.20718472e-01 2.53451278e-01] [4.06033775e-01 3.75620713e-01 8.36212249e-01] [5.93966225e-01 6.24379287e-01 8.36212249e-01] [5.93966225e-01 3.75620713e-01 1.63787751e-01] [4.06033775e-01 6.24379287e-01 1.63787751e-01] [9.06033775e-01 8.75620713e-01 3.36212249e-01] [9.39662250e-02 1.24379287e-01 3.36212249e-01] [9.39662250e-02 8.75620713e-01 6.63787751e-01] [9.06033775e-01 1.24379287e-01 6.63787751e-01] [5.93966225e-01 6.24379287e-01 1.63787751e-01] [4.06033775e-01 3.75620713e-01 1.63787751e-01] [4.06033775e-01 6.24379287e-01 8.36212249e-01] [5.93966225e-01 3.75620713e-01 8.36212249e-01] [9.39662250e-02 1.24379287e-01 6.63787751e-01] [9.06033775e-01 8.75620713e-01 6.63787751e-01] [9.06033775e-01 1.24379287e-01 3.36212249e-01] [9.39662250e-02 8.75620713e-01 3.36212249e-01] [3.03023520e-01 3.41468431e-01 6.27295434e-01] [6.96976480e-01 6.58531569e-01 6.27295434e-01] [6.96976480e-01 3.41468431e-01 3.72704566e-01] [3.03023520e-01 6.58531569e-01 3.72704566e-01] [8.03023520e-01 8.41468431e-01 1.27295434e-01] [1.96976480e-01 1.58531569e-01 1.27295434e-01] [1.96976480e-01 8.41468431e-01 8.72704566e-01] [8.03023520e-01 1.58531569e-01 8.72704566e-01] [6.96976480e-01 6.58531569e-01 3.72704566e-01] [3.03023520e-01 3.41468431e-01 3.72704566e-01] [3.03023520e-01 6.58531569e-01 6.27295434e-01] [6.96976480e-01 3.41468431e-01 6.27295434e-01] [1.96976480e-01 1.58531569e-01 8.72704566e-01] [8.03023520e-01 8.41468431e-01 8.72704566e-01] [8.03023520e-01 1.58531569e-01 1.27295434e-01] [1.96976480e-01 8.41468431e-01 1.27295434e-01] [4.53267977e-01 2.51490075e-01 7.82658344e-01] [5.46732023e-01 7.48509925e-01 7.82658344e-01] [5.46732023e-01 2.51490075e-01 2.17341656e-01] [4.53267977e-01 7.48509925e-01 2.17341656e-01] [9.53267977e-01 7.51490075e-01 2.82658344e-01] [4.67320231e-02 2.48509925e-01 2.82658344e-01] [4.67320231e-02 7.51490075e-01 7.17341656e-01] [9.53267977e-01 2.48509925e-01 7.17341656e-01] [5.46732023e-01 7.48509925e-01 2.17341656e-01] [4.53267977e-01 2.51490075e-01 2.17341656e-01] [4.53267977e-01 7.48509925e-01 7.82658344e-01] [5.46732023e-01 2.51490075e-01 7.82658344e-01] [4.67320231e-02 2.48509925e-01 7.17341656e-01] [9.53267977e-01 7.51490075e-01 7.17341656e-01] [9.53267977e-01 2.48509925e-01 2.82658344e-01] [4.67320231e-02 7.51490075e-01 2.82658344e-01] [3.51998587e-01 2.14448057e-01 5.78612679e-01] [6.48001413e-01 7.85551943e-01 5.78612679e-01] [6.48001413e-01 2.14448057e-01 4.21387321e-01] [3.51998587e-01 7.85551943e-01 4.21387321e-01] [8.51998587e-01 7.14448057e-01 7.86126788e-02] [1.48001413e-01 2.85551943e-01 7.86126788e-02] [1.48001413e-01 7.14448057e-01 9.21387321e-01] [8.51998587e-01 2.85551943e-01 9.21387321e-01] [6.48001413e-01 7.85551943e-01 4.21387321e-01] [3.51998587e-01 2.14448057e-01 4.21387321e-01] [3.51998587e-01 7.85551943e-01 5.78612679e-01] [6.48001413e-01 2.14448057e-01 5.78612679e-01] [1.48001413e-01 2.85551943e-01 9.21387321e-01] [8.51998587e-01 7.14448057e-01 9.21387321e-01] [8.51998587e-01 2.85551943e-01 7.86126788e-02] [1.48001413e-01 7.14448057e-01 7.86126788e-02] [4.26598914e-01 1.65307689e-01 6.57801102e-01] [5.73401086e-01 8.34692311e-01 6.57801102e-01] [5.73401086e-01 1.65307689e-01 3.42198898e-01] [4.26598914e-01 8.34692311e-01 3.42198898e-01] [9.26598914e-01 6.65307689e-01 1.57801102e-01] [7.34010858e-02 3.34692311e-01 1.57801102e-01] [7.34010858e-02 6.65307689e-01 8.42198898e-01] [9.26598914e-01 3.34692311e-01 8.42198898e-01] [5.73401086e-01 8.34692311e-01 3.42198898e-01] [4.26598914e-01 1.65307689e-01 3.42198898e-01] [4.26598914e-01 8.34692311e-01 6.57801102e-01] [5.73401086e-01 1.65307689e-01 6.57801102e-01] [7.34010858e-02 3.34692311e-01 8.42198898e-01] [9.26598914e-01 6.65307689e-01 8.42198898e-01] [9.26598914e-01 3.34692311e-01 1.57801102e-01] [7.34010858e-02 6.65307689e-01 1.57801102e-01]] cellpar = Cell([[17.029554355797607, 0.0, 0.0], [0.0, 10.073748485690162, 3.83614527629279e-34], [0.0, 2.4872361825743596e-31, 10.178001874394408]]) forces = [[ 0.00000000e+00 -3.85655508e-10 -8.41065384e-10] [ 0.00000000e+00 3.85655508e-10 -8.41065384e-10] [ 1.04952732e-31 -3.85655508e-10 8.41065384e-10] [ 0.00000000e+00 3.85655508e-10 8.41065384e-10] [ 0.00000000e+00 -3.85655508e-10 -8.41065384e-10] [ 0.00000000e+00 3.85655508e-10 -8.41065384e-10] [ 0.00000000e+00 -3.85655508e-10 8.41065384e-10] [ 0.00000000e+00 3.85655508e-10 8.41065384e-10] [-1.75272740e-09 -5.20075910e-09 2.50907118e-31] [ 1.75272740e-09 5.20075910e-09 1.98048100e-43] [ 1.75272740e-09 -5.20075910e-09 -1.98048100e-43] [-1.75272740e-09 5.20075910e-09 1.98048100e-43] [-1.75272740e-09 -5.20075910e-09 -1.98048100e-43] [ 1.75272740e-09 5.20075910e-09 1.98048100e-43] [ 1.75272740e-09 -5.20075910e-09 -1.98048100e-43] [-1.75272740e-09 5.20075910e-09 1.98048100e-43] [ 2.88330355e-09 4.01726444e-41 1.64390199e-09] [-2.88330355e-09 4.01726444e-41 1.64390199e-09] [-2.88330355e-09 -4.01726444e-41 -1.64390199e-09] [ 2.88330355e-09 -4.01726444e-41 -1.64390199e-09] [ 2.88330355e-09 4.01726444e-41 1.64390199e-09] [-2.88330355e-09 4.01726444e-41 1.64390199e-09] [-2.88330355e-09 -4.01726444e-41 -1.64390199e-09] [ 2.88330355e-09 -4.01726444e-41 -1.64390199e-09] [ 1.84084526e-10 5.81612443e-09 1.72161465e-10] [-1.84084526e-10 -5.81612443e-09 1.72161465e-10] [-1.84084526e-10 5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 -5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 5.81612443e-09 1.72161465e-10] [-1.84084526e-10 -5.81612443e-09 1.72161465e-10] [-1.84084526e-10 5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 -5.81612443e-09 -1.72161465e-10] [-1.84084526e-10 -5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 -5.81612443e-09 1.72161465e-10] [-1.84084526e-10 5.81612443e-09 1.72161465e-10] [-1.84084526e-10 -5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 5.81612443e-09 -1.72161465e-10] [ 1.84084526e-10 -5.81612443e-09 1.72161465e-10] [-1.84084526e-10 5.81612443e-09 1.72161465e-10] [-4.46569150e-10 2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 -2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 -2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 -2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 -2.71102456e-09 -1.66578261e-09] [ 4.46569150e-10 -2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 -2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 -2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 2.71102456e-09 -1.66578261e-09] [-4.46569150e-10 -2.71102456e-09 1.66578261e-09] [ 4.46569150e-10 2.71102456e-09 1.66578261e-09] [ 1.63706179e-10 -1.05626862e-09 1.81816201e-09] [-1.63706179e-10 1.05626862e-09 1.81816201e-09] [-1.63706179e-10 -1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 -1.05626862e-09 1.81816201e-09] [-1.63706179e-10 1.05626862e-09 1.81816201e-09] [-1.63706179e-10 -1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 1.05626862e-09 -1.81816201e-09] [-1.63706179e-10 1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 -1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 1.05626862e-09 1.81816201e-09] [-1.63706179e-10 -1.05626862e-09 1.81816201e-09] [-1.63706179e-10 1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 -1.05626862e-09 -1.81816201e-09] [ 1.63706179e-10 1.05626862e-09 1.81816201e-09] [-1.63706179e-10 -1.05626862e-09 1.81816201e-09] [ 4.98375314e-09 -1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 -1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 -1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 -1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 1.11293096e-09 1.61506477e-10] [-4.98375314e-09 1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 -1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 -1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 -1.11293096e-09 1.61506477e-10] [ 4.98375314e-09 1.11293096e-09 -1.61506477e-10] [-4.98375314e-09 -1.11293096e-09 -1.61506477e-10] [ 2.47546998e-09 -2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 -2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 -2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 -2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 2.25067240e-09 1.85377367e-09] [-2.47546998e-09 2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 -2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 -2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 -2.25067240e-09 1.85377367e-09] [ 2.47546998e-09 2.25067240e-09 -1.85377367e-09] [-2.47546998e-09 -2.25067240e-09 -1.85377367e-09] [ 8.25222706e-09 -1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 -1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 -1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 -1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 1.94819074e-10 1.24035410e-09] [-8.25222706e-09 1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 -1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 -1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 -1.94819074e-10 1.24035410e-09] [ 8.25222706e-09 1.94819074e-10 -1.24035410e-09] [-8.25222706e-09 -1.94819074e-10 -1.24035410e-09]] stress = [ 1.72123232e-10 -2.02214447e-11 7.02310200e-12 6.69355733e-43 0.00000000e+00 0.00000000e+00] energy per atom = -5.21977985126396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0