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 20:57:59 -1225.930151 3.454116 BFGS: 1 20:58:00 -1231.872610 1.527983 BFGS: 2 20:58:00 -1233.209353 0.788645 BFGS: 3 20:58:01 -1233.574163 0.763314 BFGS: 4 20:58:01 -1233.862747 0.477978 BFGS: 5 20:58:02 -1234.345478 0.318678 BFGS: 6 20:58:02 -1234.400326 0.200568 BFGS: 7 20:58:03 -1234.415399 0.217338 BFGS: 8 20:58:03 -1234.422513 0.225701 BFGS: 9 20:58:04 -1234.446955 0.253220 BFGS: 10 20:58:04 -1234.472030 0.280238 BFGS: 11 20:58:05 -1234.488620 0.293683 BFGS: 12 20:58:05 -1234.496393 0.292571 BFGS: 13 20:58:06 -1234.502379 0.287069 BFGS: 14 20:58:06 -1234.510326 0.280111 BFGS: 15 20:58:07 -1234.521306 0.275000 BFGS: 16 20:58:07 -1234.531949 0.275041 BFGS: 17 20:58:08 -1234.542906 0.277563 BFGS: 18 20:58:09 -1234.554126 0.280862 BFGS: 19 20:58:09 -1234.565581 0.284197 BFGS: 20 20:58:10 -1234.577270 0.287319 BFGS: 21 20:58:10 -1234.589188 0.290171 BFGS: 22 20:58:11 -1234.601325 0.292760 BFGS: 23 20:58:11 -1234.613663 0.295108 BFGS: 24 20:58:12 -1234.626184 0.297242 BFGS: 25 20:58:12 -1234.638872 0.299184 BFGS: 26 20:58:13 -1234.651710 0.300955 BFGS: 27 20:58:14 -1234.664683 0.302570 BFGS: 28 20:58:14 -1234.677778 0.304044 BFGS: 29 20:58:15 -1234.690981 0.305389 BFGS: 30 20:58:15 -1234.704283 0.306613 BFGS: 31 20:58:16 -1234.717673 0.307726 BFGS: 32 20:58:16 -1234.731141 0.308735 BFGS: 33 20:58:17 -1234.744680 0.309646 BFGS: 34 20:58:17 -1234.758282 0.310465 BFGS: 35 20:58:18 -1234.771939 0.311197 BFGS: 36 20:58:19 -1234.785646 0.311847 BFGS: 37 20:58:19 -1234.799396 0.312418 BFGS: 38 20:58:20 -1234.813184 0.312914 BFGS: 39 20:58:20 -1234.827004 0.313339 BFGS: 40 20:58:21 -1234.840851 0.313695 BFGS: 41 20:58:21 -1234.854722 0.313986 BFGS: 42 20:58:22 -1234.868610 0.314214 BFGS: 43 20:58:22 -1234.882513 0.314381 BFGS: 44 20:58:23 -1234.896427 0.314490 BFGS: 45 20:58:23 -1234.910347 0.314544 BFGS: 46 20:58:24 -1234.924270 0.314543 BFGS: 47 20:58:24 -1234.938193 0.314491 BFGS: 48 20:58:25 -1234.952111 0.314388 BFGS: 49 20:58:26 -1234.966023 0.314237 BFGS: 50 20:58:26 -1234.979925 0.314039 BFGS: 51 20:58:27 -1234.993814 0.313796 BFGS: 52 20:58:27 -1235.007687 0.313508 BFGS: 53 20:58:28 -1235.021541 0.313178 BFGS: 54 20:58:28 -1235.035375 0.312807 BFGS: 55 20:58:29 -1235.049184 0.312397 BFGS: 56 20:58:29 -1235.062968 0.311947 BFGS: 57 20:58:30 -1235.076722 0.311460 BFGS: 58 20:58:30 -1235.090446 0.310936 BFGS: 59 20:58:31 -1235.104137 0.310377 BFGS: 60 20:58:31 -1235.117792 0.309783 BFGS: 61 20:58:32 -1235.131410 0.309156 BFGS: 62 20:58:32 -1235.144988 0.308496 BFGS: 63 20:58:33 -1235.158524 0.307805 BFGS: 64 20:58:33 -1235.172017 0.307083 BFGS: 65 20:58:34 -1235.185464 0.306331 BFGS: 66 20:58:34 -1235.198864 0.305549 BFGS: 67 20:58:35 -1235.212216 0.304739 BFGS: 68 20:58:36 -1235.225516 0.303901 BFGS: 69 20:58:36 -1235.238763 0.303036 BFGS: 70 20:58:37 -1235.251957 0.302144 BFGS: 71 20:58:37 -1235.265095 0.301226 BFGS: 72 20:58:38 -1235.278176 0.300283 BFGS: 73 20:58:38 -1235.291197 0.299315 BFGS: 74 20:58:39 -1235.304159 0.298323 BFGS: 75 20:58:39 -1235.317059 0.297307 BFGS: 76 20:58:40 -1235.329896 0.296268 BFGS: 77 20:58:40 -1235.342668 0.295207 BFGS: 78 20:58:41 -1235.355374 0.294123 BFGS: 79 20:58:42 -1235.368014 0.293017 BFGS: 80 20:58:42 -1235.380585 0.291889 BFGS: 81 20:58:43 -1235.393087 0.290741 BFGS: 82 20:58:43 -1235.405518 0.289572 BFGS: 83 20:58:44 -1235.417877 0.288382 BFGS: 84 20:58:45 -1235.430163 0.287173 BFGS: 85 20:58:45 -1235.442375 0.285944 BFGS: 86 20:58:46 -1235.454512 0.284696 BFGS: 87 20:58:46 -1235.466573 0.283428 BFGS: 88 20:58:47 -1235.478557 0.282142 BFGS: 89 20:58:48 -1235.490462 0.280838 BFGS: 90 20:58:48 -1235.502288 0.279515 BFGS: 91 20:58:49 -1235.514033 0.278175 BFGS: 92 20:58:50 -1235.525698 0.276817 BFGS: 93 20:58:50 -1235.537280 0.275441 BFGS: 94 20:58:51 -1235.548780 0.274049 BFGS: 95 20:58:52 -1235.560195 0.272639 BFGS: 96 20:58:52 -1235.571526 0.271213 BFGS: 97 20:58:53 -1235.582771 0.269770 BFGS: 98 20:58:53 -1235.593930 0.268310 BFGS: 99 20:58:54 -1235.605002 0.266835 BFGS: 100 20:58:55 -1235.615986 0.265344 BFGS: 101 20:58:55 -1235.626881 0.263836 BFGS: 102 20:58:56 -1235.637686 0.262314 BFGS: 103 20:58:57 -1235.648401 0.260775 BFGS: 104 20:58:57 -1235.659026 0.259222 BFGS: 105 20:58:58 -1235.669558 0.257653 BFGS: 106 20:58:58 -1235.679998 0.256069 BFGS: 107 20:58:59 -1235.690344 0.254471 BFGS: 108 20:59:00 -1235.700597 0.252857 BFGS: 109 20:59:00 -1235.710756 0.251229 BFGS: 110 20:59:01 -1235.720819 0.249587 BFGS: 111 20:59:02 -1235.730786 0.247930 BFGS: 112 20:59:02 -1235.740657 0.246259 BFGS: 113 20:59:03 -1235.750431 0.244574 BFGS: 114 20:59:03 -1235.760107 0.242875 BFGS: 115 20:59:04 -1235.769685 0.241162 BFGS: 116 20:59:05 -1235.779163 0.239435 BFGS: 117 20:59:05 -1235.788543 0.237694 BFGS: 118 20:59:06 -1235.797822 0.235940 BFGS: 119 20:59:06 -1235.807001 0.234172 BFGS: 120 20:59:07 -1235.816078 0.232391 BFGS: 121 20:59:07 -1235.825054 0.230597 BFGS: 122 20:59:08 -1235.833927 0.228789 BFGS: 123 20:59:09 -1235.842698 0.226969 BFGS: 124 20:59:09 -1235.851366 0.225135 BFGS: 125 20:59:10 -1235.859929 0.223288 BFGS: 126 20:59:10 -1235.868389 0.221429 BFGS: 127 20:59:11 -1235.876744 0.219557 BFGS: 128 20:59:11 -1235.884993 0.217672 BFGS: 129 20:59:12 -1235.893137 0.215775 BFGS: 130 20:59:12 -1235.901175 0.213865 BFGS: 131 20:59:13 -1235.909106 0.211943 BFGS: 132 20:59:14 -1235.916931 0.210008 BFGS: 133 20:59:14 -1235.924648 0.208061 BFGS: 134 20:59:15 -1235.932257 0.206102 BFGS: 135 20:59:15 -1235.939758 0.204131 BFGS: 136 20:59:16 -1235.947151 0.202148 BFGS: 137 20:59:16 -1235.954435 0.200154 BFGS: 138 20:59:17 -1235.961610 0.198147 BFGS: 139 20:59:18 -1235.968676 0.196129 BFGS: 140 20:59:18 -1235.975631 0.194099 BFGS: 141 20:59:19 -1235.982477 0.192057 BFGS: 142 20:59:19 -1235.989212 0.190004 BFGS: 143 20:59:20 -1235.995836 0.187940 BFGS: 144 20:59:20 -1236.002350 0.185865 BFGS: 145 20:59:21 -1236.008752 0.183778 BFGS: 146 20:59:22 -1236.015044 0.181680 BFGS: 147 20:59:22 -1236.021223 0.179571 BFGS: 148 20:59:23 -1236.027291 0.177451 BFGS: 149 20:59:23 -1236.033247 0.175320 BFGS: 150 20:59:24 -1236.039091 0.173179 BFGS: 151 20:59:24 -1236.044823 0.171026 BFGS: 152 20:59:25 -1236.050443 0.168863 BFGS: 153 20:59:26 -1236.055951 0.166690 BFGS: 154 20:59:26 -1236.061346 0.164506 BFGS: 155 20:59:27 -1236.066629 0.162312 BFGS: 156 20:59:27 -1236.071800 0.160107 BFGS: 157 20:59:28 -1236.076858 0.157893 BFGS: 158 20:59:28 -1236.081804 0.155668 BFGS: 159 20:59:29 -1236.086638 0.153433 BFGS: 160 20:59:30 -1236.091360 0.151189 BFGS: 161 20:59:30 -1236.095970 0.148934 BFGS: 162 20:59:31 -1236.100469 0.146670 BFGS: 163 20:59:31 -1236.104856 0.144396 BFGS: 164 20:59:32 -1236.109133 0.142112 BFGS: 165 20:59:32 -1236.113298 0.139820 BFGS: 166 20:59:33 -1236.117354 0.137517 BFGS: 167 20:59:33 -1236.121299 0.135206 BFGS: 168 20:59:34 -1236.125135 0.132885 BFGS: 169 20:59:34 -1236.128863 0.130555 BFGS: 170 20:59:35 -1236.132482 0.128216 BFGS: 171 20:59:35 -1236.135994 0.125869 BFGS: 172 20:59:36 -1236.139399 0.123512 BFGS: 173 20:59:36 -1236.142698 0.121147 BFGS: 174 20:59:37 -1236.145892 0.118773 BFGS: 175 20:59:37 -1236.148982 0.118132 BFGS: 176 20:59:38 -1236.151970 0.119220 BFGS: 177 20:59:38 -1236.154856 0.120299 BFGS: 178 20:59:39 -1236.157642 0.121366 BFGS: 179 20:59:40 -1236.160329 0.122421 BFGS: 180 20:59:40 -1236.162920 0.123463 BFGS: 181 20:59:41 -1236.165415 0.124493 BFGS: 182 20:59:41 -1236.167817 0.125508 BFGS: 183 20:59:42 -1236.170128 0.126508 BFGS: 184 20:59:42 -1236.172351 0.127492 BFGS: 185 20:59:43 -1236.174488 0.128458 BFGS: 186 20:59:43 -1236.176542 0.129407 BFGS: 187 20:59:44 -1236.178517 0.130335 BFGS: 188 20:59:44 -1236.180415 0.131243 BFGS: 189 20:59:45 -1236.182241 0.132128 BFGS: 190 20:59:45 -1236.184000 0.132988 BFGS: 191 20:59:45 -1236.185695 0.133822 BFGS: 192 20:59:46 -1236.187333 0.134627 BFGS: 193 20:59:46 -1236.188918 0.135402 BFGS: 194 20:59:47 -1236.190458 0.136144 BFGS: 195 20:59:47 -1236.191960 0.136849 BFGS: 196 20:59:48 -1236.193430 0.137515 BFGS: 197 20:59:49 -1236.194877 0.138139 BFGS: 198 20:59:49 -1236.196311 0.138717 BFGS: 199 20:59:50 -1236.197741 0.139245 BFGS: 200 20:59:50 -1236.199176 0.139719 BFGS: 201 20:59:51 -1236.200627 0.140135 BFGS: 202 20:59:51 -1236.202107 0.140488 BFGS: 203 20:59:52 -1236.203625 0.140774 BFGS: 204 20:59:52 -1236.205194 0.140988 BFGS: 205 20:59:52 -1236.206825 0.141124 BFGS: 206 20:59:53 -1236.208529 0.141179 BFGS: 207 20:59:53 -1236.210319 0.141148 BFGS: 208 20:59:54 -1236.212205 0.141024 BFGS: 209 20:59:54 -1236.214197 0.140805 BFGS: 210 20:59:55 -1236.216307 0.140484 BFGS: 211 20:59:55 -1236.218544 0.140057 BFGS: 212 20:59:56 -1236.220918 0.139520 BFGS: 213 20:59:56 -1236.223438 0.138866 BFGS: 214 20:59:57 -1236.226111 0.138092 BFGS: 215 20:59:57 -1236.228948 0.137191 BFGS: 216 20:59:58 -1236.231955 0.136159 BFGS: 217 20:59:58 -1236.235140 0.134990 BFGS: 218 20:59:59 -1236.238512 0.133676 BFGS: 219 21:00:00 -1236.242077 0.132213 BFGS: 220 21:00:00 -1236.245843 0.130591 BFGS: 221 21:00:01 -1236.249817 0.128804 BFGS: 222 21:00:01 -1236.254006 0.126841 BFGS: 223 21:00:02 -1236.258418 0.124694 BFGS: 224 21:00:02 -1236.263060 0.122350 BFGS: 225 21:00:03 -1236.267939 0.119796 BFGS: 226 21:00:03 -1236.273064 0.117017 BFGS: 227 21:00:04 -1236.278441 0.113996 BFGS: 228 21:00:04 -1236.284080 0.110710 BFGS: 229 21:00:04 -1236.289988 0.107137 BFGS: 230 21:00:05 -1236.296176 0.103244 BFGS: 231 21:00:05 -1236.302652 0.098995 BFGS: 232 21:00:06 -1236.309428 0.094342 BFGS: 233 21:00:06 -1236.316516 0.089223 BFGS: 234 21:00:07 -1236.323930 0.083554 BFGS: 235 21:00:07 -1236.331679 0.077226 BFGS: 236 21:00:08 -1236.338868 0.070920 BFGS: 237 21:00:08 -1236.345526 0.064636 BFGS: 238 21:00:09 -1236.351680 0.058374 BFGS: 239 21:00:09 -1236.357353 0.052134 BFGS: 240 21:00:10 -1236.362564 0.047796 BFGS: 241 21:00:10 -1236.367329 0.045803 BFGS: 242 21:00:11 -1236.371661 0.043478 BFGS: 243 21:00:11 -1236.375569 0.040792 BFGS: 244 21:00:12 -1236.379061 0.037697 BFGS: 245 21:00:12 -1236.382143 0.034129 BFGS: 246 21:00:13 -1236.384815 0.029983 BFGS: 247 21:00:13 -1236.387078 0.025079 BFGS: 248 21:00:14 -1236.388515 0.021700 BFGS: 249 21:00:14 -1236.389471 0.018579 BFGS: 250 21:00:14 -1236.390187 0.015601 BFGS: 251 21:00:15 -1236.390769 0.012726 BFGS: 252 21:00:15 -1236.391260 0.009926 BFGS: 253 21:00:16 -1236.391673 0.007181 BFGS: 254 21:00:16 -1236.392005 0.005257 BFGS: 255 21:00:17 -1236.392241 0.003557 BFGS: 256 21:00:17 -1236.392340 0.001282 BFGS: 257 21:00:18 -1236.392354 0.000780 BFGS: 258 21:00:18 -1236.392362 0.001045 BFGS: 259 21:00:19 -1236.392363 0.001094 BFGS: 260 21:00:19 -1236.392367 0.000987 BFGS: 261 21:00:20 -1236.392369 0.000649 BFGS: 262 21:00:21 -1236.392370 0.000234 BFGS: 263 21:00:21 -1236.392370 0.000094 BFGS: 264 21:00:22 -1236.392370 0.000070 BFGS: 265 21:00:22 -1236.392370 0.000055 BFGS: 266 21:00:23 -1236.392370 0.000027 BFGS: 267 21:00:23 -1236.392370 0.000011 BFGS: 268 21:00:24 -1236.392370 0.000007 BFGS: 269 21:00:24 -1236.392370 0.000004 BFGS: 270 21:00:25 -1236.392370 0.000002 BFGS: 271 21:00:25 -1236.392370 0.000000 BFGS: 272 21:00:26 -1236.392370 0.000000 BFGS: 273 21:00:26 -1236.392370 0.000000 BFGS: 274 21:00:27 -1236.392370 0.000000 BFGS: 275 21:00:27 -1236.392370 0.000000 BFGS: 276 21:00:28 -1236.392370 0.000000 BFGS: 277 21:00:28 -1236.392370 0.000000 Minimization converged after 277 steps. Maximum force component: 6.539496721913454e-09 eV/Angstrom Maximum stress component: 1.8348177658135105e-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] 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3.41685777e-11 1.97272375e-11 -4.87403432e-09] [ 3.41685777e-11 -1.97272375e-11 4.87403432e-09] [-3.41685777e-11 -1.97272375e-11 4.87403432e-09] [-1.13059059e-26 3.94544751e-11 4.87403432e-09] [-3.41685777e-11 1.97272375e-11 -4.87403432e-09] [ 7.61720104e-27 -3.94544751e-11 -4.87403432e-09] [ 3.41685777e-11 1.97272375e-11 -4.87403432e-09] [ 3.41685777e-11 -1.97272375e-11 4.87403432e-09] [-3.41685777e-11 -1.97272375e-11 4.87403432e-09] [-7.61720104e-27 3.94544751e-11 4.87403432e-09] [ 2.20478791e-09 -1.27293489e-09 -6.53949672e-09] [ 4.80412879e-25 2.54586978e-09 -6.53949672e-09] [-2.20478791e-09 -1.27293489e-09 -6.53949672e-09] [-2.20478791e-09 1.27293489e-09 6.53949672e-09] [ 2.20478791e-09 1.27293489e-09 6.53949672e-09] [-4.21848960e-25 -2.54586978e-09 6.53949672e-09] [ 2.20478791e-09 -1.27293489e-09 -6.53949672e-09] [ 4.21848960e-25 2.54586978e-09 -6.53949672e-09] [-2.20478791e-09 -1.27293489e-09 -6.53949672e-09] [-2.20478791e-09 1.27293489e-09 6.53949672e-09] [ 2.20478791e-09 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1.45157916e-09 8.78955483e-10 -1.58822343e-09] [ 3.54081966e-11 -1.69658217e-09 -1.58822343e-09] [ 1.45157916e-09 -8.78955483e-10 1.58822343e-09] [ 3.54081966e-11 1.69658217e-09 1.58822343e-09] [-1.48698736e-09 -8.17626688e-10 1.58822343e-09] [-1.48698736e-09 8.17626688e-10 -1.58822343e-09] [ 1.45157916e-09 8.78955483e-10 -1.58822343e-09] [ 3.54081966e-11 -1.69658217e-09 -1.58822343e-09] [ 1.45157916e-09 -8.78955483e-10 1.58822343e-09] [ 3.54081966e-11 1.69658217e-09 1.58822343e-09] [-1.48698736e-09 -8.17626688e-10 1.58822343e-09] [-1.48698736e-09 8.17626688e-10 -1.58822343e-09] [ 1.45157916e-09 8.78955483e-10 -1.58822343e-09] [ 3.54081966e-11 -1.69658217e-09 -1.58822343e-09] [-3.57571662e-09 -3.99685727e-09 2.27031385e-10] [ 5.24923824e-09 -1.09823280e-09 2.27031385e-10] [-1.67352162e-09 5.09509007e-09 2.27031385e-10] [-1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [-3.57571662e-09 3.99685727e-09 -2.27031385e-10] [ 5.24923824e-09 1.09823280e-09 -2.27031385e-10] [-3.57571662e-09 -3.99685727e-09 2.27031385e-10] [ 5.24923824e-09 -1.09823280e-09 2.27031385e-10] [-1.67352162e-09 5.09509007e-09 2.27031385e-10] [-1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [-3.57571662e-09 3.99685727e-09 -2.27031385e-10] [ 5.24923824e-09 1.09823280e-09 -2.27031385e-10] [-3.57571662e-09 -3.99685727e-09 2.27031385e-10] [ 5.24923824e-09 -1.09823280e-09 2.27031385e-10] [-1.67352162e-09 5.09509007e-09 2.27031385e-10] [-1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [-3.57571662e-09 3.99685727e-09 -2.27031385e-10] [ 5.24923824e-09 1.09823280e-09 -2.27031385e-10] [ 3.57571662e-09 3.99685727e-09 -2.27031385e-10] [-5.24923824e-09 1.09823280e-09 -2.27031385e-10] [ 1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [ 1.67352162e-09 5.09509007e-09 2.27031385e-10] [ 3.57571662e-09 -3.99685727e-09 2.27031385e-10] [-5.24923824e-09 -1.09823280e-09 2.27031385e-10] [ 3.57571662e-09 3.99685727e-09 -2.27031385e-10] [-5.24923824e-09 1.09823280e-09 -2.27031385e-10] [ 1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [ 1.67352162e-09 5.09509007e-09 2.27031385e-10] [ 3.57571662e-09 -3.99685727e-09 2.27031385e-10] [-5.24923824e-09 -1.09823280e-09 2.27031385e-10] [ 3.57571662e-09 3.99685727e-09 -2.27031385e-10] [-5.24923824e-09 1.09823280e-09 -2.27031385e-10] [ 1.67352162e-09 -5.09509007e-09 -2.27031385e-10] [ 1.67352162e-09 5.09509007e-09 2.27031385e-10] [ 3.57571662e-09 -3.99685727e-09 2.27031385e-10] [-5.24923824e-09 -1.09823280e-09 2.27031385e-10]] stress = [ 7.04994540e-11 7.04994540e-11 -1.83481777e-10 1.70300973e-43 5.89840558e-44 -5.96337982e-26] energy per atom = -6.868846502209967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0