element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:11:35 -1225.930151 3.454116 BFGS: 1 16:11:35 -1231.872610 1.527983 BFGS: 2 16:11:36 -1233.209353 0.788645 BFGS: 3 16:11:38 -1233.574163 0.763314 BFGS: 4 16:11:39 -1233.862747 0.477978 BFGS: 5 16:11:40 -1234.345478 0.318678 BFGS: 6 16:11:42 -1234.400326 0.200568 BFGS: 7 16:11:43 -1234.415399 0.217338 BFGS: 8 16:11:44 -1234.422513 0.225701 BFGS: 9 16:11:46 -1234.446955 0.253220 BFGS: 10 16:11:47 -1234.472030 0.280238 BFGS: 11 16:11:49 -1234.488620 0.293683 BFGS: 12 16:11:51 -1234.496393 0.292571 BFGS: 13 16:11:53 -1234.502379 0.287069 BFGS: 14 16:11:55 -1234.510326 0.280111 BFGS: 15 16:11:57 -1234.521306 0.275000 BFGS: 16 16:11:59 -1234.531949 0.275041 BFGS: 17 16:12:01 -1234.542906 0.277563 BFGS: 18 16:12:03 -1234.554126 0.280862 BFGS: 19 16:12:05 -1234.565581 0.284197 BFGS: 20 16:12:08 -1234.577270 0.287319 BFGS: 21 16:12:10 -1234.589188 0.290171 BFGS: 22 16:12:12 -1234.601325 0.292760 BFGS: 23 16:12:14 -1234.613663 0.295108 BFGS: 24 16:12:16 -1234.626184 0.297242 BFGS: 25 16:12:18 -1234.638872 0.299184 BFGS: 26 16:12:20 -1234.651710 0.300955 BFGS: 27 16:12:22 -1234.664683 0.302570 BFGS: 28 16:12:25 -1234.677778 0.304044 BFGS: 29 16:12:26 -1234.690981 0.305389 BFGS: 30 16:12:28 -1234.704283 0.306613 BFGS: 31 16:12:29 -1234.717673 0.307726 BFGS: 32 16:12:31 -1234.731141 0.308735 BFGS: 33 16:12:32 -1234.744680 0.309646 BFGS: 34 16:12:34 -1234.758282 0.310465 BFGS: 35 16:12:35 -1234.771939 0.311197 BFGS: 36 16:12:38 -1234.785646 0.311847 BFGS: 37 16:12:40 -1234.799396 0.312418 BFGS: 38 16:12:41 -1234.813184 0.312914 BFGS: 39 16:12:42 -1234.827004 0.313339 BFGS: 40 16:12:42 -1234.840851 0.313695 BFGS: 41 16:12:44 -1234.854722 0.313986 BFGS: 42 16:12:45 -1234.868610 0.314214 BFGS: 43 16:12:48 -1234.882513 0.314381 BFGS: 44 16:12:51 -1234.896427 0.314490 BFGS: 45 16:12:53 -1234.910347 0.314544 BFGS: 46 16:12:55 -1234.924270 0.314543 BFGS: 47 16:12:56 -1234.938193 0.314491 BFGS: 48 16:12:59 -1234.952111 0.314388 BFGS: 49 16:13:01 -1234.966023 0.314237 BFGS: 50 16:13:03 -1234.979925 0.314039 BFGS: 51 16:13:05 -1234.993814 0.313796 BFGS: 52 16:13:07 -1235.007687 0.313508 BFGS: 53 16:13:09 -1235.021541 0.313178 BFGS: 54 16:13:12 -1235.035375 0.312807 BFGS: 55 16:13:14 -1235.049184 0.312397 BFGS: 56 16:13:16 -1235.062968 0.311947 BFGS: 57 16:13:18 -1235.076722 0.311460 BFGS: 58 16:13:20 -1235.090446 0.310936 BFGS: 59 16:13:22 -1235.104137 0.310377 BFGS: 60 16:13:24 -1235.117792 0.309783 BFGS: 61 16:13:27 -1235.131410 0.309156 BFGS: 62 16:13:28 -1235.144988 0.308496 BFGS: 63 16:13:29 -1235.158524 0.307805 BFGS: 64 16:13:32 -1235.172017 0.307083 BFGS: 65 16:13:34 -1235.185464 0.306331 BFGS: 66 16:13:37 -1235.198864 0.305549 BFGS: 67 16:13:39 -1235.212216 0.304739 BFGS: 68 16:13:42 -1235.225516 0.303901 BFGS: 69 16:13:44 -1235.238763 0.303036 BFGS: 70 16:13:46 -1235.251957 0.302144 BFGS: 71 16:13:47 -1235.265095 0.301226 BFGS: 72 16:13:49 -1235.278176 0.300283 BFGS: 73 16:13:51 -1235.291197 0.299315 BFGS: 74 16:13:52 -1235.304159 0.298323 BFGS: 75 16:13:53 -1235.317059 0.297307 BFGS: 76 16:13:54 -1235.329896 0.296268 BFGS: 77 16:13:54 -1235.342668 0.295207 BFGS: 78 16:13:56 -1235.355374 0.294123 BFGS: 79 16:13:57 -1235.368014 0.293017 BFGS: 80 16:13:58 -1235.380585 0.291889 BFGS: 81 16:13:58 -1235.393087 0.290741 BFGS: 82 16:13:59 -1235.405518 0.289572 BFGS: 83 16:14:00 -1235.417877 0.288382 BFGS: 84 16:14:01 -1235.430163 0.287173 BFGS: 85 16:14:02 -1235.442375 0.285944 BFGS: 86 16:14:03 -1235.454512 0.284696 BFGS: 87 16:14:04 -1235.466573 0.283428 BFGS: 88 16:14:06 -1235.478557 0.282142 BFGS: 89 16:14:07 -1235.490462 0.280838 BFGS: 90 16:14:07 -1235.502288 0.279515 BFGS: 91 16:14:08 -1235.514033 0.278175 BFGS: 92 16:14:10 -1235.525698 0.276817 BFGS: 93 16:14:11 -1235.537280 0.275441 BFGS: 94 16:14:12 -1235.548780 0.274049 BFGS: 95 16:14:13 -1235.560195 0.272639 BFGS: 96 16:14:13 -1235.571526 0.271213 BFGS: 97 16:14:14 -1235.582771 0.269770 BFGS: 98 16:14:15 -1235.593930 0.268310 BFGS: 99 16:14:16 -1235.605002 0.266835 BFGS: 100 16:14:17 -1235.615986 0.265344 BFGS: 101 16:14:18 -1235.626881 0.263836 BFGS: 102 16:14:19 -1235.637686 0.262314 BFGS: 103 16:14:20 -1235.648401 0.260775 BFGS: 104 16:14:20 -1235.659026 0.259222 BFGS: 105 16:14:22 -1235.669558 0.257653 BFGS: 106 16:14:23 -1235.679998 0.256069 BFGS: 107 16:14:24 -1235.690344 0.254471 BFGS: 108 16:14:25 -1235.700597 0.252857 BFGS: 109 16:14:26 -1235.710756 0.251229 BFGS: 110 16:14:28 -1235.720819 0.249587 BFGS: 111 16:14:29 -1235.730786 0.247930 BFGS: 112 16:14:30 -1235.740657 0.246259 BFGS: 113 16:14:31 -1235.750431 0.244574 BFGS: 114 16:14:32 -1235.760107 0.242875 BFGS: 115 16:14:34 -1235.769685 0.241162 BFGS: 116 16:14:35 -1235.779163 0.239435 BFGS: 117 16:14:36 -1235.788543 0.237694 BFGS: 118 16:14:37 -1235.797822 0.235940 BFGS: 119 16:14:39 -1235.807001 0.234172 BFGS: 120 16:14:40 -1235.816078 0.232391 BFGS: 121 16:14:41 -1235.825054 0.230597 BFGS: 122 16:14:42 -1235.833927 0.228789 BFGS: 123 16:14:44 -1235.842698 0.226969 BFGS: 124 16:14:45 -1235.851366 0.225135 BFGS: 125 16:14:47 -1235.859929 0.223288 BFGS: 126 16:14:47 -1235.868389 0.221429 BFGS: 127 16:14:48 -1235.876744 0.219557 BFGS: 128 16:14:50 -1235.884993 0.217672 BFGS: 129 16:14:51 -1235.893137 0.215775 BFGS: 130 16:14:51 -1235.901175 0.213865 BFGS: 131 16:14:53 -1235.909106 0.211943 BFGS: 132 16:14:53 -1235.916931 0.210008 BFGS: 133 16:14:54 -1235.924648 0.208061 BFGS: 134 16:14:55 -1235.932257 0.206102 BFGS: 135 16:14:56 -1235.939758 0.204131 BFGS: 136 16:14:57 -1235.947151 0.202148 BFGS: 137 16:14:58 -1235.954435 0.200154 BFGS: 138 16:14:58 -1235.961610 0.198147 BFGS: 139 16:14:59 -1235.968676 0.196129 BFGS: 140 16:15:00 -1235.975631 0.194099 BFGS: 141 16:15:02 -1235.982477 0.192057 BFGS: 142 16:15:03 -1235.989212 0.190004 BFGS: 143 16:15:03 -1235.995836 0.187940 BFGS: 144 16:15:04 -1236.002350 0.185865 BFGS: 145 16:15:05 -1236.008752 0.183778 BFGS: 146 16:15:07 -1236.015044 0.181680 BFGS: 147 16:15:07 -1236.021223 0.179571 BFGS: 148 16:15:08 -1236.027291 0.177451 BFGS: 149 16:15:09 -1236.033247 0.175320 BFGS: 150 16:15:10 -1236.039091 0.173179 BFGS: 151 16:15:11 -1236.044823 0.171026 BFGS: 152 16:15:12 -1236.050443 0.168863 BFGS: 153 16:15:13 -1236.055951 0.166690 BFGS: 154 16:15:14 -1236.061346 0.164506 BFGS: 155 16:15:15 -1236.066629 0.162312 BFGS: 156 16:15:15 -1236.071800 0.160107 BFGS: 157 16:15:16 -1236.076858 0.157893 BFGS: 158 16:15:16 -1236.081804 0.155668 BFGS: 159 16:15:17 -1236.086638 0.153433 BFGS: 160 16:15:18 -1236.091360 0.151189 BFGS: 161 16:15:19 -1236.095970 0.148934 BFGS: 162 16:15:20 -1236.100469 0.146670 BFGS: 163 16:15:21 -1236.104856 0.144396 BFGS: 164 16:15:22 -1236.109133 0.142112 BFGS: 165 16:15:22 -1236.113298 0.139820 BFGS: 166 16:15:23 -1236.117354 0.137517 BFGS: 167 16:15:23 -1236.121299 0.135206 BFGS: 168 16:15:24 -1236.125135 0.132885 BFGS: 169 16:15:25 -1236.128863 0.130555 BFGS: 170 16:15:26 -1236.132482 0.128216 BFGS: 171 16:15:26 -1236.135994 0.125869 BFGS: 172 16:15:27 -1236.139399 0.123512 BFGS: 173 16:15:28 -1236.142698 0.121147 BFGS: 174 16:15:28 -1236.145892 0.118773 BFGS: 175 16:15:29 -1236.148982 0.118132 BFGS: 176 16:15:29 -1236.151970 0.119220 BFGS: 177 16:15:29 -1236.154856 0.120299 BFGS: 178 16:15:30 -1236.157642 0.121366 BFGS: 179 16:15:30 -1236.160329 0.122421 BFGS: 180 16:15:31 -1236.162920 0.123463 BFGS: 181 16:15:31 -1236.165415 0.124493 BFGS: 182 16:15:32 -1236.167817 0.125508 BFGS: 183 16:15:32 -1236.170128 0.126508 BFGS: 184 16:15:32 -1236.172351 0.127492 BFGS: 185 16:15:33 -1236.174488 0.128458 BFGS: 186 16:15:33 -1236.176542 0.129407 BFGS: 187 16:15:34 -1236.178517 0.130335 BFGS: 188 16:15:35 -1236.180415 0.131243 BFGS: 189 16:15:35 -1236.182241 0.132128 BFGS: 190 16:15:35 -1236.184000 0.132988 BFGS: 191 16:15:36 -1236.185695 0.133822 BFGS: 192 16:15:36 -1236.187333 0.134627 BFGS: 193 16:15:37 -1236.188918 0.135402 BFGS: 194 16:15:38 -1236.190458 0.136144 BFGS: 195 16:15:39 -1236.191960 0.136849 BFGS: 196 16:15:39 -1236.193430 0.137515 BFGS: 197 16:15:40 -1236.194877 0.138139 BFGS: 198 16:15:40 -1236.196311 0.138717 BFGS: 199 16:15:41 -1236.197741 0.139245 BFGS: 200 16:15:41 -1236.199176 0.139719 BFGS: 201 16:15:42 -1236.200627 0.140135 BFGS: 202 16:15:42 -1236.202107 0.140488 BFGS: 203 16:15:43 -1236.203625 0.140774 BFGS: 204 16:15:43 -1236.205194 0.140988 BFGS: 205 16:15:44 -1236.206825 0.141124 BFGS: 206 16:15:45 -1236.208529 0.141179 BFGS: 207 16:15:45 -1236.210319 0.141148 BFGS: 208 16:15:46 -1236.212205 0.141024 BFGS: 209 16:15:47 -1236.214197 0.140805 BFGS: 210 16:15:47 -1236.216307 0.140484 BFGS: 211 16:15:48 -1236.218544 0.140057 BFGS: 212 16:15:49 -1236.220918 0.139520 BFGS: 213 16:15:50 -1236.223438 0.138866 BFGS: 214 16:15:50 -1236.226111 0.138092 BFGS: 215 16:15:51 -1236.228948 0.137191 BFGS: 216 16:15:51 -1236.231955 0.136159 BFGS: 217 16:15:52 -1236.235140 0.134990 BFGS: 218 16:15:52 -1236.238512 0.133676 BFGS: 219 16:15:53 -1236.242077 0.132213 BFGS: 220 16:15:53 -1236.245843 0.130591 BFGS: 221 16:15:54 -1236.249817 0.128804 BFGS: 222 16:15:54 -1236.254006 0.126841 BFGS: 223 16:15:55 -1236.258418 0.124694 BFGS: 224 16:15:55 -1236.263060 0.122350 BFGS: 225 16:15:56 -1236.267939 0.119796 BFGS: 226 16:15:56 -1236.273064 0.117017 BFGS: 227 16:15:56 -1236.278441 0.113996 BFGS: 228 16:15:57 -1236.284080 0.110710 BFGS: 229 16:15:57 -1236.289988 0.107137 BFGS: 230 16:15:57 -1236.296176 0.103244 BFGS: 231 16:15:58 -1236.302652 0.098995 BFGS: 232 16:15:59 -1236.309428 0.094342 BFGS: 233 16:15:59 -1236.316516 0.089223 BFGS: 234 16:16:01 -1236.323930 0.083554 BFGS: 235 16:16:03 -1236.331679 0.077226 BFGS: 236 16:16:05 -1236.338868 0.070920 BFGS: 237 16:16:07 -1236.345526 0.064636 BFGS: 238 16:16:09 -1236.351680 0.058374 BFGS: 239 16:16:10 -1236.357353 0.052134 BFGS: 240 16:16:12 -1236.362564 0.047796 BFGS: 241 16:16:15 -1236.367329 0.045803 BFGS: 242 16:16:16 -1236.371661 0.043478 BFGS: 243 16:16:18 -1236.375569 0.040792 BFGS: 244 16:16:19 -1236.379061 0.037697 BFGS: 245 16:16:21 -1236.382143 0.034129 BFGS: 246 16:16:23 -1236.384815 0.029983 BFGS: 247 16:16:25 -1236.387078 0.025079 BFGS: 248 16:16:27 -1236.388515 0.021700 BFGS: 249 16:16:29 -1236.389471 0.018579 BFGS: 250 16:16:31 -1236.390187 0.015601 BFGS: 251 16:16:32 -1236.390769 0.012726 BFGS: 252 16:16:33 -1236.391260 0.009926 BFGS: 253 16:16:34 -1236.391673 0.007181 BFGS: 254 16:16:36 -1236.392005 0.005257 BFGS: 255 16:16:37 -1236.392241 0.003557 BFGS: 256 16:16:38 -1236.392340 0.001282 BFGS: 257 16:16:39 -1236.392354 0.000780 BFGS: 258 16:16:40 -1236.392362 0.001045 BFGS: 259 16:16:42 -1236.392363 0.001094 BFGS: 260 16:16:43 -1236.392367 0.000987 BFGS: 261 16:16:44 -1236.392369 0.000649 BFGS: 262 16:16:46 -1236.392370 0.000234 BFGS: 263 16:16:48 -1236.392370 0.000094 BFGS: 264 16:16:50 -1236.392370 0.000070 BFGS: 265 16:16:52 -1236.392370 0.000055 BFGS: 266 16:16:54 -1236.392370 0.000027 BFGS: 267 16:16:56 -1236.392370 0.000011 BFGS: 268 16:16:58 -1236.392370 0.000007 BFGS: 269 16:16:59 -1236.392370 0.000004 BFGS: 270 16:17:00 -1236.392370 0.000002 BFGS: 271 16:17:02 -1236.392370 0.000000 BFGS: 272 16:17:04 -1236.392370 0.000000 BFGS: 273 16:17:06 -1236.392370 0.000000 BFGS: 274 16:17:06 -1236.392370 0.000000 BFGS: 275 16:17:07 -1236.392370 0.000000 BFGS: 276 16:17:08 -1236.392370 0.000000 BFGS: 277 16:17:09 -1236.392370 0.000000 Minimization converged after 277 steps. Maximum force component: 6.539572624160904e-09 eV/Angstrom Maximum stress component: 1.834823618114563e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[0.10552721 0.89447279 0.14316877] [0.10552721 0.21105442 0.14316877] [0.78894558 0.89447279 0.14316877] [0.89447279 0.10552721 0.85683123] [0.21105442 0.10552721 0.85683123] [0.89447279 0.78894558 0.85683123] [0.77219387 0.22780613 0.4765021 ] [0.77219387 0.54438775 0.4765021 ] [0.45561225 0.22780613 0.4765021 ] [0.56113946 0.43886054 0.19016456] [0.87772108 0.43886054 0.19016456] [0.56113946 0.12227892 0.19016456] [0.43886054 0.56113946 0.80983544] [0.43886054 0.87772108 0.80983544] [0.12227892 0.56113946 0.80983544] [0.22780613 0.77219387 0.5234979 ] [0.54438775 0.77219387 0.5234979 ] [0.22780613 0.45561225 0.5234979 ] [0.14110806 0.85889194 0.09257889] [0.14110806 0.28221612 0.09257889] [0.71778388 0.85889194 0.09257889] [0.85889194 0.14110806 0.90742111] [0.28221612 0.14110806 0.90742111] [0.85889194 0.71778388 0.90742111] [0.80777472 0.19222528 0.42591222] [0.80777472 0.61554945 0.42591222] [0.38445055 0.19222528 0.42591222] [0.52555861 0.47444139 0.24075445] [0.94888278 0.47444139 0.24075445] [0.52555861 0.05111722 0.24075445] [0.47444139 0.52555861 0.75924555] [0.47444139 0.94888278 0.75924555] [0.05111722 0.52555861 0.75924555] [0.19222528 0.80777472 0.57408778] [0.61554945 0.80777472 0.57408778] [0.19222528 0.38445055 0.57408778] [0.69107412 0.11590448 0.15519901] [0.88409552 0.57516964 0.15519901] [0.42483036 0.30892588 0.15519901] [0.11590448 0.69107412 0.84480099] [0.57516964 0.88409552 0.84480099] [0.30892588 0.42483036 0.84480099] [0.35774079 0.44923781 0.48853234] [0.55076219 0.90850297 0.48853234] [0.09149703 0.64225921 0.48853234] [0.78257115 0.02440745 0.17813432] [0.24183631 0.21742885 0.17813432] [0.97559255 0.75816369 0.17813432] [0.02440745 0.78257115 0.82186568] [0.21742885 0.24183631 0.82186568] [0.75816369 0.97559255 0.82186568] [0.44923781 0.35774079 0.51146766] [0.90850297 0.55076219 0.51146766] [0.64225921 0.09149703 0.51146766] [0.30892588 0.88409552 0.84480099] [0.11590448 0.42483036 0.84480099] [0.57516964 0.69107412 0.84480099] [0.88409552 0.30892588 0.15519901] [0.42483036 0.11590448 0.15519901] [0.69107412 0.57516964 0.15519901] [0.97559255 0.21742885 0.17813432] [0.78257115 0.75816369 0.17813432] [0.24183631 0.02440745 0.17813432] [0.55076219 0.64225921 0.48853234] [0.09149703 0.44923781 0.48853234] [0.35774079 0.90850297 0.48853234] [0.64225921 0.55076219 0.51146766] [0.44923781 0.09149703 0.51146766] [0.90850297 0.35774079 0.51146766] [0.21742885 0.97559255 0.82186568] [0.75816369 0.78257115 0.82186568] [0.02440745 0.24183631 0.82186568] [0.61118851 0.06214345 0.10147972] [0.93785655 0.54904507 0.10147972] [0.45095493 0.38881149 0.10147972] [0.06214345 0.61118851 0.89852028] [0.54904507 0.93785655 0.89852028] [0.38881149 0.45095493 0.89852028] [0.27785518 0.39547678 0.43481306] [0.60452322 0.8823784 0.43481306] [0.1176216 0.72214482 0.43481306] [0.72881011 0.94452185 0.23185361] [0.21571173 0.27118989 0.23185361] [0.05547815 0.78428827 0.23185361] [0.94452185 0.72881011 0.76814639] [0.27118989 0.21571173 0.76814639] [0.78428827 0.05547815 0.76814639] [0.39547678 0.27785518 0.56518694] [0.8823784 0.60452322 0.56518694] [0.72214482 0.1176216 0.56518694] [0.38881149 0.93785655 0.89852028] [0.06214345 0.45095493 0.89852028] [0.54904507 0.61118851 0.89852028] [0.93785655 0.38881149 0.10147972] [0.45095493 0.06214345 0.10147972] [0.61118851 0.54904507 0.10147972] [0.05547815 0.27118989 0.23185361] [0.72881011 0.78428827 0.23185361] [0.21571173 0.94452185 0.23185361] [0.60452322 0.72214482 0.43481306] [0.1176216 0.39547678 0.43481306] [0.27785518 0.8823784 0.43481306] [0.72214482 0.60452322 0.56518694] [0.39547678 0.1176216 0.56518694] [0.8823784 0.27785518 0.56518694] [0.27118989 0.05547815 0.76814639] [0.78428827 0.72881011 0.76814639] [0.94452185 0.21571173 0.76814639] [0.62910736 0.68268119 0.07098197] [0.31731881 0.94642617 0.07098197] [0.05357383 0.37089264 0.07098197] [0.68268119 0.62910736 0.92901803] [0.94642617 0.31731881 0.92901803] [0.37089264 0.05357383 0.92901803] [0.29577403 0.01601453 0.40431531] [0.98398547 0.2797595 0.40431531] [0.7202405 0.70422597 0.40431531] [0.34934786 0.96244069 0.26235136] [0.61309283 0.65065214 0.26235136] [0.03755931 0.38690717 0.26235136] [0.96244069 0.34934786 0.73764864] [0.65065214 0.61309283 0.73764864] [0.38690717 0.03755931 0.73764864] [0.01601453 0.29577403 0.59568469] [0.2797595 0.98398547 0.59568469] [0.70422597 0.7202405 0.59568469] [0.37089264 0.31731881 0.92901803] [0.68268119 0.05357383 0.92901803] [0.94642617 0.62910736 0.92901803] [0.31731881 0.37089264 0.07098197] [0.05357383 0.68268119 0.07098197] [0.62910736 0.94642617 0.07098197] [0.03755931 0.65065214 0.26235136] [0.34934786 0.38690717 0.26235136] [0.61309283 0.96244069 0.26235136] [0.98398547 0.70422597 0.40431531] [0.7202405 0.01601453 0.40431531] [0.29577403 0.2797595 0.40431531] [0.70422597 0.98398547 0.59568469] [0.01601453 0.7202405 0.59568469] [0.2797595 0.29577403 0.59568469] [0.65065214 0.03755931 0.73764864] [0.38690717 0.34934786 0.73764864] [0.96244069 0.61309283 0.73764864] [0.48715695 0.82369994 0.036818 ] [0.17630006 0.66345701 0.036818 ] [0.33654299 0.51284305 0.036818 ] [0.82369994 0.48715695 0.963182 ] [0.66345701 0.17630006 0.963182 ] [0.51284305 0.33654299 0.963182 ] [0.15382362 0.15703327 0.37015133] [0.84296673 0.99679035 0.37015133] [0.00320965 0.84617638 0.37015133] [0.4903666 0.82049028 0.29651533] [0.33012368 0.5096334 0.29651533] [0.17950972 0.66987632 0.29651533] [0.82049028 0.4903666 0.70348467] [0.5096334 0.33012368 0.70348467] [0.66987632 0.17950972 0.70348467] [0.15703327 0.15382362 0.62984867] [0.99679035 0.84296673 0.62984867] [0.84617638 0.00320965 0.62984867] [0.51284305 0.17630006 0.963182 ] [0.82369994 0.33654299 0.963182 ] [0.66345701 0.48715695 0.963182 ] [0.17630006 0.51284305 0.036818 ] [0.33654299 0.82369994 0.036818 ] [0.48715695 0.66345701 0.036818 ] [0.17950972 0.5096334 0.29651533] [0.4903666 0.66987632 0.29651533] [0.33012368 0.82049028 0.29651533] [0.84296673 0.84617638 0.37015133] [0.00320965 0.15703327 0.37015133] [0.15382362 0.99679035 0.37015133] [0.84617638 0.84296673 0.62984867] [0.15703327 0.00320965 0.62984867] [0.99679035 0.15382362 0.62984867] [0.5096334 0.17950972 0.70348467] [0.66987632 0.4903666 0.70348467] [0.82049028 0.33012368 0.70348467]] cellpar = Cell([[9.132790937601957, -3.094941987289744e-18, -5.276418096746762e-36], [-4.5663954688009785, 7.909228959415581, -1.05559549880314e-35], [-1.5177724244968808e-35, -4.3096119625971205e-35, 24.708319901627313]]) forces = [[-3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 1.07322619e-28 -3.95006605e-11 -4.87401986e-09] [ 3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 3.42085754e-11 -1.97503302e-11 4.87401986e-09] [-3.42085754e-11 -1.97503302e-11 4.87401986e-09] [ 3.50207997e-28 3.95006605e-11 4.87401986e-09] [-3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 1.07322619e-28 -3.95006605e-11 -4.87401986e-09] [ 3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 3.42085754e-11 -1.97503302e-11 4.87401986e-09] [-3.42085754e-11 -1.97503302e-11 4.87401986e-09] [ 3.50207997e-28 3.95006605e-11 4.87401986e-09] [-3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 6.56967115e-27 -3.95006605e-11 -4.87401986e-09] [ 3.42085754e-11 1.97503302e-11 -4.87401986e-09] [ 3.42085754e-11 -1.97503302e-11 4.87401986e-09] [-3.42085754e-11 -1.97503302e-11 4.87401986e-09] [-3.79602750e-27 3.95006605e-11 4.87401986e-09] [ 2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-3.24817821e-26 2.54591492e-09 -6.53957262e-09] [-2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-2.20482700e-09 1.27295746e-09 6.53957262e-09] [ 2.20482700e-09 1.27295746e-09 6.53957262e-09] [ 3.24817821e-26 -2.54591492e-09 6.53957262e-09] [ 2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-2.68558895e-25 2.54591492e-09 -6.53957262e-09] [-2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-2.20482700e-09 1.27295746e-09 6.53957262e-09] [ 2.20482700e-09 1.27295746e-09 6.53957262e-09] [-3.81108524e-25 -2.54591492e-09 6.53957262e-09] [ 2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-3.19982270e-27 2.54591492e-09 -6.53957262e-09] [-2.20482700e-09 -1.27295746e-09 -6.53957262e-09] [-2.20482700e-09 1.27295746e-09 6.53957262e-09] [ 2.20482700e-09 1.27295746e-09 6.53957262e-09] [-2.03595330e-25 -2.54591492e-09 6.53957262e-09] [ 6.07075285e-10 3.28004540e-09 -1.36928692e-10] [-3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [ 2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [ 2.53706500e-09 2.16576532e-09 1.36928692e-10] [ 6.07075285e-10 -3.28004540e-09 1.36928692e-10] [-3.14414028e-09 1.11428008e-09 1.36928692e-10] [ 6.07075285e-10 3.28004540e-09 -1.36928692e-10] [-3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [ 2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [ 2.53706500e-09 2.16576532e-09 1.36928692e-10] [ 6.07075285e-10 -3.28004540e-09 1.36928692e-10] [-3.14414028e-09 1.11428008e-09 1.36928692e-10] [ 6.07075285e-10 3.28004540e-09 -1.36928692e-10] [-3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [ 2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [ 2.53706500e-09 2.16576532e-09 1.36928692e-10] [ 6.07075285e-10 -3.28004540e-09 1.36928692e-10] [-3.14414028e-09 1.11428008e-09 1.36928692e-10] [-6.07075285e-10 -3.28004540e-09 1.36928692e-10] [ 3.14414028e-09 1.11428008e-09 1.36928692e-10] [-2.53706500e-09 2.16576532e-09 1.36928692e-10] [-2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [-6.07075285e-10 3.28004540e-09 -1.36928692e-10] [ 3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [-6.07075285e-10 -3.28004540e-09 1.36928692e-10] [ 3.14414028e-09 1.11428008e-09 1.36928692e-10] [-2.53706500e-09 2.16576532e-09 1.36928692e-10] [-2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [-6.07075285e-10 3.28004540e-09 -1.36928692e-10] [ 3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [-6.07075285e-10 -3.28004540e-09 1.36928692e-10] [ 3.14414028e-09 1.11428008e-09 1.36928692e-10] [-2.53706500e-09 2.16576532e-09 1.36928692e-10] [-2.53706500e-09 -2.16576532e-09 -1.36928692e-10] [-6.07075285e-10 3.28004540e-09 -1.36928692e-10] [ 3.14414028e-09 -1.11428008e-09 -1.36928692e-10] [-3.55319585e-09 1.07079446e-09 -1.35085358e-09] [ 8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [ 2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-3.55319585e-09 -1.07079446e-09 1.35085358e-09] [ 8.49262721e-10 3.61255511e-09 1.35085358e-09] [-3.55319585e-09 1.07079446e-09 -1.35085358e-09] [ 8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [ 2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-3.55319585e-09 -1.07079446e-09 1.35085358e-09] [ 8.49262721e-10 3.61255511e-09 1.35085358e-09] [-3.55319585e-09 1.07079446e-09 -1.35085358e-09] [ 8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [ 2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-3.55319585e-09 -1.07079446e-09 1.35085358e-09] [ 8.49262721e-10 3.61255511e-09 1.35085358e-09] [ 3.55319585e-09 -1.07079446e-09 1.35085358e-09] [-8.49262721e-10 3.61255511e-09 1.35085358e-09] [-2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 3.55319585e-09 1.07079446e-09 -1.35085358e-09] [-8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [ 3.55319585e-09 -1.07079446e-09 1.35085358e-09] [-8.49262721e-10 3.61255511e-09 1.35085358e-09] [-2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 3.55319585e-09 1.07079446e-09 -1.35085358e-09] [-8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [ 3.55319585e-09 -1.07079446e-09 1.35085358e-09] [-8.49262721e-10 3.61255511e-09 1.35085358e-09] [-2.70393313e-09 -2.54176064e-09 1.35085358e-09] [-2.70393313e-09 2.54176064e-09 -1.35085358e-09] [ 3.55319585e-09 1.07079446e-09 -1.35085358e-09] [-8.49262721e-10 -3.61255511e-09 -1.35085358e-09] [-1.45155302e-09 8.78970110e-10 -1.58817692e-09] [-3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [ 1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.45155302e-09 -8.78970110e-10 1.58817692e-09] [-3.54339330e-11 1.69656685e-09 1.58817692e-09] [-1.45155302e-09 8.78970110e-10 -1.58817692e-09] [-3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [ 1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.45155302e-09 -8.78970110e-10 1.58817692e-09] [-3.54339330e-11 1.69656685e-09 1.58817692e-09] [-1.45155302e-09 8.78970110e-10 -1.58817692e-09] [-3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [ 1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.45155302e-09 -8.78970110e-10 1.58817692e-09] [-3.54339330e-11 1.69656685e-09 1.58817692e-09] [ 1.45155302e-09 -8.78970110e-10 1.58817692e-09] [ 3.54339330e-11 1.69656685e-09 1.58817692e-09] [-1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.45155302e-09 8.78970110e-10 -1.58817692e-09] [ 3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [ 1.45155302e-09 -8.78970110e-10 1.58817692e-09] [ 3.54339330e-11 1.69656685e-09 1.58817692e-09] [-1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.45155302e-09 8.78970110e-10 -1.58817692e-09] [ 3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [ 1.45155302e-09 -8.78970110e-10 1.58817692e-09] [ 3.54339330e-11 1.69656685e-09 1.58817692e-09] [-1.48698696e-09 -8.17596738e-10 1.58817692e-09] [-1.48698696e-09 8.17596738e-10 -1.58817692e-09] [ 1.45155302e-09 8.78970110e-10 -1.58817692e-09] [ 3.54339330e-11 -1.69656685e-09 -1.58817692e-09] [-3.57569231e-09 -3.99688153e-09 2.27040999e-10] [ 5.24924710e-09 -1.09819961e-09 2.27040999e-10] [-1.67355479e-09 5.09508114e-09 2.27040999e-10] [-1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [-3.57569231e-09 3.99688153e-09 -2.27040999e-10] [ 5.24924710e-09 1.09819961e-09 -2.27040999e-10] [-3.57569231e-09 -3.99688153e-09 2.27040999e-10] [ 5.24924710e-09 -1.09819961e-09 2.27040999e-10] [-1.67355479e-09 5.09508114e-09 2.27040999e-10] [-1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [-3.57569231e-09 3.99688153e-09 -2.27040999e-10] [ 5.24924710e-09 1.09819961e-09 -2.27040999e-10] [-3.57569231e-09 -3.99688153e-09 2.27040999e-10] [ 5.24924710e-09 -1.09819961e-09 2.27040999e-10] [-1.67355479e-09 5.09508114e-09 2.27040999e-10] [-1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [-3.57569231e-09 3.99688153e-09 -2.27040999e-10] [ 5.24924710e-09 1.09819961e-09 -2.27040999e-10] [ 3.57569231e-09 3.99688153e-09 -2.27040999e-10] [-5.24924710e-09 1.09819961e-09 -2.27040999e-10] [ 1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [ 1.67355479e-09 5.09508114e-09 2.27040999e-10] [ 3.57569231e-09 -3.99688153e-09 2.27040999e-10] [-5.24924710e-09 -1.09819961e-09 2.27040999e-10] [ 3.57569231e-09 3.99688153e-09 -2.27040999e-10] [-5.24924710e-09 1.09819961e-09 -2.27040999e-10] [ 1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [ 1.67355479e-09 5.09508114e-09 2.27040999e-10] [ 3.57569231e-09 -3.99688153e-09 2.27040999e-10] [-5.24924710e-09 -1.09819961e-09 2.27040999e-10] [ 3.57569231e-09 3.99688153e-09 -2.27040999e-10] [-5.24924710e-09 1.09819961e-09 -2.27040999e-10] [ 1.67355479e-09 -5.09508114e-09 -2.27040999e-10] [ 1.67355479e-09 5.09508114e-09 2.27040999e-10] [ 3.57569231e-09 -3.99688153e-09 2.27040999e-10] [-5.24924710e-09 -1.09819961e-09 2.27040999e-10]] stress = [ 7.05001965e-11 7.05001965e-11 -1.83482362e-10 8.97037412e-34 3.10742875e-33 1.31595893e-26] energy per atom = -6.868846502209949 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0