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_2009_FeTiC__MO_110119204723_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 19:50:02 -1225.930151 3.454117 BFGS: 1 19:50:02 -1231.872610 1.527982 BFGS: 2 19:50:02 -1233.209353 0.788645 BFGS: 3 19:50:02 -1233.574163 0.763313 BFGS: 4 19:50:02 -1233.862747 0.477977 BFGS: 5 19:50:03 -1234.345477 0.318677 BFGS: 6 19:50:03 -1234.400326 0.200567 BFGS: 7 19:50:03 -1234.415399 0.217338 BFGS: 8 19:50:03 -1234.422513 0.225701 BFGS: 9 19:50:03 -1234.446958 0.253223 BFGS: 10 19:50:03 -1234.472031 0.280239 BFGS: 11 19:50:03 -1234.488621 0.293684 BFGS: 12 19:50:03 -1234.496393 0.292571 BFGS: 13 19:50:04 -1234.502380 0.287067 BFGS: 14 19:50:04 -1234.510325 0.280111 BFGS: 15 19:50:04 -1234.521307 0.274999 BFGS: 16 19:50:04 -1234.531949 0.275041 BFGS: 17 19:50:04 -1234.542906 0.277563 BFGS: 18 19:50:04 -1234.554126 0.280862 BFGS: 19 19:50:04 -1234.565580 0.284196 BFGS: 20 19:50:04 -1234.577269 0.287318 BFGS: 21 19:50:04 -1234.589187 0.290170 BFGS: 22 19:50:04 -1234.601324 0.292759 BFGS: 23 19:50:04 -1234.613661 0.295107 BFGS: 24 19:50:05 -1234.626183 0.297241 BFGS: 25 19:50:05 -1234.638871 0.299183 BFGS: 26 19:50:05 -1234.651709 0.300954 BFGS: 27 19:50:05 -1234.664682 0.302569 BFGS: 28 19:50:05 -1234.677776 0.304044 BFGS: 29 19:50:05 -1234.690980 0.305388 BFGS: 30 19:50:05 -1234.704282 0.306612 BFGS: 31 19:50:05 -1234.717671 0.307726 BFGS: 32 19:50:05 -1234.731140 0.308735 BFGS: 33 19:50:05 -1234.744679 0.309646 BFGS: 34 19:50:06 -1234.758280 0.310465 BFGS: 35 19:50:06 -1234.771938 0.311197 BFGS: 36 19:50:06 -1234.785645 0.311847 BFGS: 37 19:50:06 -1234.799395 0.312418 BFGS: 38 19:50:06 -1234.813183 0.312914 BFGS: 39 19:50:06 -1234.827003 0.313338 BFGS: 40 19:50:06 -1234.840850 0.313695 BFGS: 41 19:50:06 -1234.854721 0.313985 BFGS: 42 19:50:06 -1234.868609 0.314213 BFGS: 43 19:50:06 -1234.882513 0.314381 BFGS: 44 19:50:07 -1234.896426 0.314490 BFGS: 45 19:50:07 -1234.910346 0.314544 BFGS: 46 19:50:07 -1234.924269 0.314543 BFGS: 47 19:50:07 -1234.938192 0.314491 BFGS: 48 19:50:07 -1234.952111 0.314388 BFGS: 49 19:50:07 -1234.966022 0.314237 BFGS: 50 19:50:07 -1234.979924 0.314038 BFGS: 51 19:50:07 -1234.993813 0.313795 BFGS: 52 19:50:07 -1235.007686 0.313508 BFGS: 53 19:50:07 -1235.021541 0.313178 BFGS: 54 19:50:08 -1235.035374 0.312807 BFGS: 55 19:50:08 -1235.049184 0.312396 BFGS: 56 19:50:08 -1235.062967 0.311946 BFGS: 57 19:50:08 -1235.076722 0.311459 BFGS: 58 19:50:08 -1235.090446 0.310935 BFGS: 59 19:50:08 -1235.104137 0.310376 BFGS: 60 19:50:08 -1235.117792 0.309782 BFGS: 61 19:50:08 -1235.131409 0.309155 BFGS: 62 19:50:08 -1235.144988 0.308495 BFGS: 63 19:50:09 -1235.158524 0.307804 BFGS: 64 19:50:09 -1235.172017 0.307082 BFGS: 65 19:50:10 -1235.185464 0.306329 BFGS: 66 19:50:10 -1235.198864 0.305548 BFGS: 67 19:50:10 -1235.212215 0.304737 BFGS: 68 19:50:10 -1235.225516 0.303899 BFGS: 69 19:50:10 -1235.238763 0.303034 BFGS: 70 19:50:10 -1235.251957 0.302142 BFGS: 71 19:50:10 -1235.265095 0.301225 BFGS: 72 19:50:11 -1235.278175 0.300282 BFGS: 73 19:50:11 -1235.291197 0.299314 BFGS: 74 19:50:11 -1235.304159 0.298322 BFGS: 75 19:50:11 -1235.317059 0.297306 BFGS: 76 19:50:11 -1235.329895 0.296267 BFGS: 77 19:50:11 -1235.342668 0.295205 BFGS: 78 19:50:11 -1235.355374 0.294121 BFGS: 79 19:50:12 -1235.368014 0.293015 BFGS: 80 19:50:12 -1235.380585 0.291888 BFGS: 81 19:50:12 -1235.393087 0.290740 BFGS: 82 19:50:12 -1235.405518 0.289570 BFGS: 83 19:50:12 -1235.417877 0.288381 BFGS: 84 19:50:13 -1235.430163 0.287172 BFGS: 85 19:50:13 -1235.442375 0.285943 BFGS: 86 19:50:13 -1235.454512 0.284695 BFGS: 87 19:50:13 -1235.466573 0.283427 BFGS: 88 19:50:13 -1235.478556 0.282141 BFGS: 89 19:50:13 -1235.490461 0.280837 BFGS: 90 19:50:13 -1235.502287 0.279514 BFGS: 91 19:50:13 -1235.514033 0.278174 BFGS: 92 19:50:13 -1235.525697 0.276816 BFGS: 93 19:50:14 -1235.537280 0.275440 BFGS: 94 19:50:14 -1235.548779 0.274048 BFGS: 95 19:50:14 -1235.560195 0.272638 BFGS: 96 19:50:14 -1235.571526 0.271212 BFGS: 97 19:50:14 -1235.582771 0.269769 BFGS: 98 19:50:14 -1235.593930 0.268310 BFGS: 99 19:50:14 -1235.605002 0.266834 BFGS: 100 19:50:14 -1235.615986 0.265343 BFGS: 101 19:50:14 -1235.626881 0.263836 BFGS: 102 19:50:15 -1235.637686 0.262313 BFGS: 103 19:50:15 -1235.648401 0.260775 BFGS: 104 19:50:15 -1235.659025 0.259221 BFGS: 105 19:50:15 -1235.669558 0.257653 BFGS: 106 19:50:15 -1235.679998 0.256069 BFGS: 107 19:50:15 -1235.690345 0.254470 BFGS: 108 19:50:15 -1235.700597 0.252857 BFGS: 109 19:50:15 -1235.710756 0.251229 BFGS: 110 19:50:15 -1235.720819 0.249587 BFGS: 111 19:50:16 -1235.730786 0.247930 BFGS: 112 19:50:16 -1235.740657 0.246259 BFGS: 113 19:50:16 -1235.750431 0.244574 BFGS: 114 19:50:16 -1235.760107 0.242874 BFGS: 115 19:50:16 -1235.769685 0.241161 BFGS: 116 19:50:16 -1235.779164 0.239434 BFGS: 117 19:50:16 -1235.788543 0.237694 BFGS: 118 19:50:16 -1235.797823 0.235940 BFGS: 119 19:50:16 -1235.807001 0.234172 BFGS: 120 19:50:17 -1235.816079 0.232391 BFGS: 121 19:50:17 -1235.825055 0.230596 BFGS: 122 19:50:17 -1235.833928 0.228789 BFGS: 123 19:50:17 -1235.842699 0.226968 BFGS: 124 19:50:17 -1235.851366 0.225134 BFGS: 125 19:50:17 -1235.859930 0.223288 BFGS: 126 19:50:17 -1235.868389 0.221428 BFGS: 127 19:50:17 -1235.876744 0.219556 BFGS: 128 19:50:17 -1235.884994 0.217671 BFGS: 129 19:50:17 -1235.893138 0.215774 BFGS: 130 19:50:17 -1235.901175 0.213864 BFGS: 131 19:50:18 -1235.909107 0.211942 BFGS: 132 19:50:18 -1235.916931 0.210008 BFGS: 133 19:50:18 -1235.924648 0.208061 BFGS: 134 19:50:18 -1235.932257 0.206102 BFGS: 135 19:50:18 -1235.939759 0.204131 BFGS: 136 19:50:18 -1235.947152 0.202148 BFGS: 137 19:50:18 -1235.954436 0.200154 BFGS: 138 19:50:18 -1235.961610 0.198147 BFGS: 139 19:50:18 -1235.968676 0.196129 BFGS: 140 19:50:18 -1235.975631 0.194099 BFGS: 141 19:50:18 -1235.982477 0.192057 BFGS: 142 19:50:19 -1235.989212 0.190005 BFGS: 143 19:50:19 -1235.995837 0.187940 BFGS: 144 19:50:19 -1236.002350 0.185865 BFGS: 145 19:50:19 -1236.008753 0.183778 BFGS: 146 19:50:19 -1236.015044 0.181680 BFGS: 147 19:50:19 -1236.021224 0.179571 BFGS: 148 19:50:19 -1236.027292 0.177451 BFGS: 149 19:50:19 -1236.033248 0.175320 BFGS: 150 19:50:19 -1236.039092 0.173179 BFGS: 151 19:50:19 -1236.044824 0.171027 BFGS: 152 19:50:20 -1236.050444 0.168864 BFGS: 153 19:50:20 -1236.055952 0.166690 BFGS: 154 19:50:20 -1236.061347 0.164506 BFGS: 155 19:50:20 -1236.066630 0.162312 BFGS: 156 19:50:20 -1236.071801 0.160108 BFGS: 157 19:50:20 -1236.076859 0.157893 BFGS: 158 19:50:20 -1236.081805 0.155668 BFGS: 159 19:50:20 -1236.086639 0.153433 BFGS: 160 19:50:20 -1236.091361 0.151188 BFGS: 161 19:50:20 -1236.095972 0.148934 BFGS: 162 19:50:20 -1236.100470 0.146669 BFGS: 163 19:50:21 -1236.104858 0.144395 BFGS: 164 19:50:21 -1236.109134 0.142112 BFGS: 165 19:50:21 -1236.113300 0.139819 BFGS: 166 19:50:21 -1236.117355 0.137517 BFGS: 167 19:50:21 -1236.121301 0.135205 BFGS: 168 19:50:21 -1236.125137 0.132884 BFGS: 169 19:50:21 -1236.128864 0.130555 BFGS: 170 19:50:21 -1236.132483 0.128216 BFGS: 171 19:50:21 -1236.135995 0.125868 BFGS: 172 19:50:21 -1236.139400 0.123512 BFGS: 173 19:50:22 -1236.142699 0.121147 BFGS: 174 19:50:22 -1236.145893 0.118773 BFGS: 175 19:50:22 -1236.148984 0.118132 BFGS: 176 19:50:22 -1236.151971 0.119220 BFGS: 177 19:50:22 -1236.154857 0.120298 BFGS: 178 19:50:22 -1236.157643 0.121365 BFGS: 179 19:50:22 -1236.160331 0.122420 BFGS: 180 19:50:22 -1236.162921 0.123463 BFGS: 181 19:50:22 -1236.165416 0.124492 BFGS: 182 19:50:22 -1236.167818 0.125507 BFGS: 183 19:50:23 -1236.170130 0.126507 BFGS: 184 19:50:23 -1236.172353 0.127491 BFGS: 185 19:50:23 -1236.174490 0.128458 BFGS: 186 19:50:23 -1236.176544 0.129406 BFGS: 187 19:50:23 -1236.178518 0.130335 BFGS: 188 19:50:23 -1236.180417 0.131242 BFGS: 189 19:50:23 -1236.182243 0.132127 BFGS: 190 19:50:23 -1236.184001 0.132987 BFGS: 191 19:50:23 -1236.185697 0.133821 BFGS: 192 19:50:23 -1236.187334 0.134627 BFGS: 193 19:50:24 -1236.188920 0.135401 BFGS: 194 19:50:24 -1236.190460 0.136143 BFGS: 195 19:50:24 -1236.191961 0.136848 BFGS: 196 19:50:24 -1236.193431 0.137514 BFGS: 197 19:50:24 -1236.194879 0.138138 BFGS: 198 19:50:24 -1236.196313 0.138716 BFGS: 199 19:50:24 -1236.197742 0.139244 BFGS: 200 19:50:24 -1236.199177 0.139718 BFGS: 201 19:50:24 -1236.200629 0.140134 BFGS: 202 19:50:24 -1236.202108 0.140487 BFGS: 203 19:50:24 -1236.203626 0.140773 BFGS: 204 19:50:25 -1236.205195 0.140987 BFGS: 205 19:50:25 -1236.206826 0.141123 BFGS: 206 19:50:25 -1236.208531 0.141178 BFGS: 207 19:50:25 -1236.210320 0.141147 BFGS: 208 19:50:25 -1236.212206 0.141023 BFGS: 209 19:50:25 -1236.214199 0.140804 BFGS: 210 19:50:25 -1236.216309 0.140483 BFGS: 211 19:50:25 -1236.218546 0.140056 BFGS: 212 19:50:25 -1236.220919 0.139519 BFGS: 213 19:50:25 -1236.223439 0.138865 BFGS: 214 19:50:25 -1236.226112 0.138091 BFGS: 215 19:50:26 -1236.228949 0.137190 BFGS: 216 19:50:26 -1236.231956 0.136158 BFGS: 217 19:50:26 -1236.235141 0.134989 BFGS: 218 19:50:26 -1236.238513 0.133676 BFGS: 219 19:50:26 -1236.242078 0.132212 BFGS: 220 19:50:26 -1236.245844 0.130590 BFGS: 221 19:50:26 -1236.249818 0.128803 BFGS: 222 19:50:26 -1236.254007 0.126841 BFGS: 223 19:50:26 -1236.258419 0.124693 BFGS: 224 19:50:26 -1236.263061 0.122349 BFGS: 225 19:50:27 -1236.267940 0.119795 BFGS: 226 19:50:27 -1236.273064 0.117016 BFGS: 227 19:50:27 -1236.278442 0.113995 BFGS: 228 19:50:27 -1236.284080 0.110710 BFGS: 229 19:50:27 -1236.289989 0.107136 BFGS: 230 19:50:27 -1236.296176 0.103243 BFGS: 231 19:50:27 -1236.302652 0.098994 BFGS: 232 19:50:27 -1236.309428 0.094341 BFGS: 233 19:50:27 -1236.316516 0.089221 BFGS: 234 19:50:27 -1236.323930 0.083553 BFGS: 235 19:50:27 -1236.331679 0.077225 BFGS: 236 19:50:28 -1236.338867 0.070919 BFGS: 237 19:50:28 -1236.345525 0.064636 BFGS: 238 19:50:28 -1236.351680 0.058374 BFGS: 239 19:50:28 -1236.357353 0.052134 BFGS: 240 19:50:28 -1236.362564 0.047796 BFGS: 241 19:50:28 -1236.367329 0.045802 BFGS: 242 19:50:28 -1236.371661 0.043478 BFGS: 243 19:50:28 -1236.375569 0.040791 BFGS: 244 19:50:28 -1236.379061 0.037697 BFGS: 245 19:50:28 -1236.382143 0.034129 BFGS: 246 19:50:29 -1236.384815 0.029984 BFGS: 247 19:50:29 -1236.387079 0.025080 BFGS: 248 19:50:29 -1236.388515 0.021701 BFGS: 249 19:50:29 -1236.389471 0.018580 BFGS: 250 19:50:29 -1236.390187 0.015602 BFGS: 251 19:50:29 -1236.390769 0.012726 BFGS: 252 19:50:29 -1236.391260 0.009926 BFGS: 253 19:50:29 -1236.391673 0.007181 BFGS: 254 19:50:29 -1236.392005 0.005257 BFGS: 255 19:50:29 -1236.392241 0.003558 BFGS: 256 19:50:29 -1236.392340 0.001282 BFGS: 257 19:50:30 -1236.392354 0.000780 BFGS: 258 19:50:30 -1236.392362 0.001045 BFGS: 259 19:50:30 -1236.392364 0.001094 BFGS: 260 19:50:30 -1236.392367 0.000987 BFGS: 261 19:50:30 -1236.392369 0.000649 BFGS: 262 19:50:30 -1236.392370 0.000234 BFGS: 263 19:50:30 -1236.392371 0.000094 BFGS: 264 19:50:30 -1236.392371 0.000070 BFGS: 265 19:50:30 -1236.392371 0.000055 BFGS: 266 19:50:30 -1236.392371 0.000027 BFGS: 267 19:50:31 -1236.392371 0.000011 BFGS: 268 19:50:31 -1236.392371 0.000007 BFGS: 269 19:50:31 -1236.392371 0.000004 BFGS: 270 19:50:31 -1236.392371 0.000002 BFGS: 271 19:50:31 -1236.392371 0.000000 BFGS: 272 19:50:31 -1236.392371 0.000000 BFGS: 273 19:50:31 -1236.392371 0.000000 BFGS: 274 19:50:31 -1236.392371 0.000000 BFGS: 275 19:50:31 -1236.392371 0.000000 BFGS: 276 19:50:31 -1236.392371 0.000000 BFGS: 277 19:50:31 -1236.392371 0.000000 Minimization converged after 277 steps. Maximum force component: 6.536810944387148e-09 eV/Angstrom Maximum stress component: 1.834012113275341e-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 0.24075444] [0.94888278 0.47444139 0.24075444] [0.52555861 0.05111722 0.24075444] [0.47444139 0.52555861 0.75924556] [0.47444139 0.94888278 0.75924556] [0.05111722 0.52555861 0.75924556] [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 0.44923782 0.48853234] [0.55076218 0.90850297 0.48853234] [0.09149703 0.64225921 0.48853234] [0.78257115 0.02440746 0.17813432] [0.24183631 0.21742885 0.17813432] [0.97559254 0.75816369 0.17813432] [0.02440746 0.78257115 0.82186568] [0.21742885 0.24183631 0.82186568] [0.75816369 0.97559254 0.82186568] [0.44923782 0.35774079 0.51146766] [0.90850297 0.55076218 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] [0.97559254 0.21742885 0.17813432] [0.78257115 0.75816369 0.17813432] [0.24183631 0.02440746 0.17813432] [0.55076218 0.64225921 0.48853234] [0.09149703 0.44923782 0.48853234] [0.35774079 0.90850297 0.48853234] [0.64225921 0.55076218 0.51146766] [0.44923782 0.09149703 0.51146766] [0.90850297 0.35774079 0.51146766] [0.21742885 0.97559254 0.82186568] [0.75816369 0.78257115 0.82186568] [0.02440746 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 0.43481305] [0.60452322 0.8823784 0.43481305] [0.1176216 0.72214482 0.43481305] [0.72881011 0.94452185 0.23185361] [0.21571174 0.27118989 0.23185361] [0.05547815 0.78428826 0.23185361] [0.94452185 0.72881011 0.76814639] [0.27118989 0.21571174 0.76814639] [0.78428826 0.05547815 0.76814639] [0.39547678 0.27785518 0.56518695] [0.8823784 0.60452322 0.56518695] [0.72214482 0.1176216 0.56518695] [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 0.78428826 0.23185361] [0.21571174 0.94452185 0.23185361] [0.60452322 0.72214482 0.43481305] [0.1176216 0.39547678 0.43481305] [0.27785518 0.8823784 0.43481305] [0.72214482 0.60452322 0.56518695] [0.39547678 0.1176216 0.56518695] [0.8823784 0.27785518 0.56518695] [0.27118989 0.05547815 0.76814639] [0.78428826 0.72881011 0.76814639] [0.94452185 0.21571174 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 0.01601452 0.40431531] [0.98398548 0.2797595 0.40431531] [0.7202405 0.70422597 0.40431531] [0.34934786 0.96244069 0.26235136] [0.61309284 0.65065214 0.26235136] [0.03755931 0.38690716 0.26235136] [0.96244069 0.34934786 0.73764864] [0.65065214 0.61309284 0.73764864] [0.38690716 0.03755931 0.73764864] [0.01601452 0.29577403 0.59568469] [0.2797595 0.98398548 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 0.38690716 0.26235136] [0.61309284 0.96244069 0.26235136] [0.98398548 0.70422597 0.40431531] [0.7202405 0.01601452 0.40431531] [0.29577403 0.2797595 0.40431531] [0.70422597 0.98398548 0.59568469] [0.01601452 0.7202405 0.59568469] [0.2797595 0.29577403 0.59568469] [0.65065214 0.03755931 0.73764864] [0.38690716 0.34934786 0.73764864] [0.96244069 0.61309284 0.73764864] [0.48715695 0.82369994 0.036818 ] [0.17630006 0.66345702 0.036818 ] [0.33654298 0.51284305 0.036818 ] [0.82369994 0.48715695 0.963182 ] [0.66345702 0.17630006 0.963182 ] [0.51284305 0.33654298 0.963182 ] [0.15382362 0.15703327 0.37015134] [0.84296673 0.99679035 0.37015134] [0.00320965 0.84617638 0.37015134] [0.4903666 0.82049029 0.29651533] [0.33012368 0.5096334 0.29651533] [0.17950971 0.66987632 0.29651533] [0.82049029 0.4903666 0.70348467] [0.5096334 0.33012368 0.70348467] [0.66987632 0.17950971 0.70348467] [0.15703327 0.15382362 0.62984866] [0.99679035 0.84296673 0.62984866] [0.84617638 0.00320965 0.62984866] [0.51284305 0.17630006 0.963182 ] [0.82369994 0.33654298 0.963182 ] [0.66345702 0.48715695 0.963182 ] [0.17630006 0.51284305 0.036818 ] [0.33654298 0.82369994 0.036818 ] [0.48715695 0.66345702 0.036818 ] [0.17950971 0.5096334 0.29651533] [0.4903666 0.66987632 0.29651533] [0.33012368 0.82049029 0.29651533] [0.84296673 0.84617638 0.37015134] [0.00320965 0.15703327 0.37015134] [0.15382362 0.99679035 0.37015134] [0.84617638 0.84296673 0.62984866] [0.15703327 0.00320965 0.62984866] [0.99679035 0.15382362 0.62984866] [0.5096334 0.17950971 0.70348467] [0.66987632 0.4903666 0.70348467] [0.82049029 0.33012368 0.70348467]] cellpar = Cell([[9.132790879473143, -1.7585921428297936e-18, -1.537524595080201e-35], [-4.566395439736572, 7.909228909074612, -3.0312082358898484e-35], [-4.3595810688445743e-35, -1.2327461395857494e-34, 24.708320024308232]]) forces = [[-3.62573584e-11 2.09331957e-11 -4.86946109e-09] [ 1.35658990e-28 -4.18663913e-11 -4.86946109e-09] [ 3.62573584e-11 2.09331957e-11 -4.86946109e-09] [ 3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-1.35658990e-28 4.18663913e-11 4.86946109e-09] [-3.62573584e-11 2.09331957e-11 -4.86946109e-09] [ 3.82436385e-27 -4.18663913e-11 -4.86946109e-09] [ 3.62573584e-11 2.09331957e-11 -4.86946109e-09] [ 3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-1.35658990e-28 4.18663913e-11 4.86946109e-09] [-3.62573584e-11 2.09331957e-11 -4.86946109e-09] [-3.55304587e-27 -4.18663913e-11 -4.86946109e-09] [ 3.62573584e-11 2.09331957e-11 -4.86946109e-09] [ 3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-3.62573584e-11 -2.09331957e-11 4.86946109e-09] [-1.35658990e-28 4.18663913e-11 4.86946109e-09] [ 2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [-4.18683377e-25 2.55372921e-09 -6.53681094e-09] [-2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [-2.21159437e-09 1.27686461e-09 6.53681094e-09] [ 2.21159437e-09 1.27686461e-09 6.53681094e-09] [-4.67061152e-25 -2.55372921e-09 6.53681094e-09] [ 2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [ 4.96343110e-25 2.55372921e-09 -6.53681094e-09] [-2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [-2.21159437e-09 1.27686461e-09 6.53681094e-09] [ 2.21159437e-09 1.27686461e-09 6.53681094e-09] [-2.60265998e-25 -2.55372921e-09 6.53681094e-09] [ 2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [-1.82606266e-25 2.55372921e-09 -6.53681094e-09] [-2.21159437e-09 -1.27686461e-09 -6.53681094e-09] [-2.21159437e-09 1.27686461e-09 6.53681094e-09] [ 2.21159437e-09 1.27686461e-09 6.53681094e-09] [ 2.11888224e-25 -2.55372921e-09 6.53681094e-09] [ 6.08298796e-10 3.27779922e-09 -1.44618373e-10] [-3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [ 2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [ 2.53450800e-09 2.16570182e-09 1.44618373e-10] [ 6.08298796e-10 -3.27779922e-09 1.44618373e-10] [-3.14280679e-09 1.11209740e-09 1.44618373e-10] [ 6.08298796e-10 3.27779922e-09 -1.44618373e-10] [-3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [ 2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [ 2.53450800e-09 2.16570182e-09 1.44618373e-10] [ 6.08298796e-10 -3.27779922e-09 1.44618373e-10] [-3.14280679e-09 1.11209740e-09 1.44618373e-10] [ 6.08298796e-10 3.27779922e-09 -1.44618373e-10] [-3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [ 2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [ 2.53450800e-09 2.16570182e-09 1.44618373e-10] [ 6.08298796e-10 -3.27779922e-09 1.44618373e-10] [-3.14280679e-09 1.11209740e-09 1.44618373e-10] [-6.08298796e-10 -3.27779922e-09 1.44618373e-10] [ 3.14280679e-09 1.11209740e-09 1.44618373e-10] [-2.53450800e-09 2.16570182e-09 1.44618373e-10] [-2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [-6.08298796e-10 3.27779922e-09 -1.44618373e-10] [ 3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [-6.08298796e-10 -3.27779922e-09 1.44618373e-10] [ 3.14280679e-09 1.11209740e-09 1.44618373e-10] [-2.53450800e-09 2.16570182e-09 1.44618373e-10] [-2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [-6.08298796e-10 3.27779922e-09 -1.44618373e-10] [ 3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [-6.08298796e-10 -3.27779922e-09 1.44618373e-10] [ 3.14280679e-09 1.11209740e-09 1.44618373e-10] [-2.53450800e-09 2.16570182e-09 1.44618373e-10] [-2.53450800e-09 -2.16570182e-09 -1.44618373e-10] [-6.08298796e-10 3.27779922e-09 -1.44618373e-10] [ 3.14280679e-09 -1.11209740e-09 -1.44618373e-10] [-3.55552868e-09 1.06082323e-09 -1.35260055e-09] [ 8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [ 2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-3.55552868e-09 -1.06082323e-09 1.35260055e-09] [ 8.59064478e-10 3.60958978e-09 1.35260055e-09] [-3.55552868e-09 1.06082323e-09 -1.35260055e-09] [ 8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [ 2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-3.55552868e-09 -1.06082323e-09 1.35260055e-09] [ 8.59064478e-10 3.60958978e-09 1.35260055e-09] [-3.55552868e-09 1.06082323e-09 -1.35260055e-09] [ 8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [ 2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-3.55552868e-09 -1.06082323e-09 1.35260055e-09] [ 8.59064478e-10 3.60958978e-09 1.35260055e-09] [ 3.55552868e-09 -1.06082323e-09 1.35260055e-09] [-8.59064478e-10 3.60958978e-09 1.35260055e-09] [-2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 3.55552868e-09 1.06082323e-09 -1.35260055e-09] [-8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [ 3.55552868e-09 -1.06082323e-09 1.35260055e-09] [-8.59064478e-10 3.60958978e-09 1.35260055e-09] [-2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 3.55552868e-09 1.06082323e-09 -1.35260055e-09] [-8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [ 3.55552868e-09 -1.06082323e-09 1.35260055e-09] [-8.59064478e-10 3.60958978e-09 1.35260055e-09] [-2.69646420e-09 -2.54876655e-09 1.35260055e-09] [-2.69646420e-09 2.54876655e-09 -1.35260055e-09] [ 3.55552868e-09 1.06082323e-09 -1.35260055e-09] [-8.59064478e-10 -3.60958978e-09 -1.35260055e-09] [-1.44733706e-09 8.81223187e-10 -1.59102583e-09] [-3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [ 1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.44733706e-09 -8.81223187e-10 1.59102583e-09] [-3.94931374e-11 1.69404225e-09 1.59102583e-09] [-1.44733706e-09 8.81223187e-10 -1.59102583e-09] [-3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [ 1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.44733706e-09 -8.81223187e-10 1.59102583e-09] [-3.94931374e-11 1.69404225e-09 1.59102583e-09] [-1.44733706e-09 8.81223187e-10 -1.59102583e-09] [-3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [ 1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.44733706e-09 -8.81223187e-10 1.59102583e-09] [-3.94931374e-11 1.69404225e-09 1.59102583e-09] [ 1.44733706e-09 -8.81223187e-10 1.59102583e-09] [ 3.94931374e-11 1.69404225e-09 1.59102583e-09] [-1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.44733706e-09 8.81223187e-10 -1.59102583e-09] [ 3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [ 1.44733706e-09 -8.81223187e-10 1.59102583e-09] [ 3.94931374e-11 1.69404225e-09 1.59102583e-09] [-1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.44733706e-09 8.81223187e-10 -1.59102583e-09] [ 3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [ 1.44733706e-09 -8.81223187e-10 1.59102583e-09] [ 3.94931374e-11 1.69404225e-09 1.59102583e-09] [-1.48683020e-09 -8.12819066e-10 1.59102583e-09] [-1.48683020e-09 8.12819066e-10 -1.59102583e-09] [ 1.44733706e-09 8.81223187e-10 -1.59102583e-09] [ 3.94931374e-11 -1.69404225e-09 -1.59102583e-09] [-3.57617177e-09 -3.99604380e-09 2.33317897e-10] [ 5.24876133e-09 -1.09903370e-09 2.33317897e-10] [-1.67258956e-09 5.09507750e-09 2.33317897e-10] [-1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [-3.57617177e-09 3.99604380e-09 -2.33317897e-10] [ 5.24876133e-09 1.09903370e-09 -2.33317897e-10] [-3.57617177e-09 -3.99604380e-09 2.33317897e-10] [ 5.24876133e-09 -1.09903370e-09 2.33317897e-10] [-1.67258956e-09 5.09507750e-09 2.33317897e-10] [-1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [-3.57617177e-09 3.99604380e-09 -2.33317897e-10] [ 5.24876133e-09 1.09903370e-09 -2.33317897e-10] [-3.57617177e-09 -3.99604380e-09 2.33317897e-10] [ 5.24876133e-09 -1.09903370e-09 2.33317897e-10] [-1.67258956e-09 5.09507750e-09 2.33317897e-10] [-1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [-3.57617177e-09 3.99604380e-09 -2.33317897e-10] [ 5.24876133e-09 1.09903370e-09 -2.33317897e-10] [ 3.57617177e-09 3.99604380e-09 -2.33317897e-10] [-5.24876133e-09 1.09903370e-09 -2.33317897e-10] [ 1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [ 1.67258956e-09 5.09507750e-09 2.33317897e-10] [ 3.57617177e-09 -3.99604380e-09 2.33317897e-10] [-5.24876133e-09 -1.09903370e-09 2.33317897e-10] [ 3.57617177e-09 3.99604380e-09 -2.33317897e-10] [-5.24876133e-09 1.09903370e-09 -2.33317897e-10] [ 1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [ 1.67258956e-09 5.09507750e-09 2.33317897e-10] [ 3.57617177e-09 -3.99604380e-09 2.33317897e-10] [-5.24876133e-09 -1.09903370e-09 2.33317897e-10] [ 3.57617177e-09 3.99604380e-09 -2.33317897e-10] [-5.24876133e-09 1.09903370e-09 -2.33317897e-10] [ 1.67258956e-09 -5.09507750e-09 -2.33317897e-10] [ 1.67258956e-09 5.09507750e-09 2.33317897e-10] [ 3.57617177e-09 -3.99604380e-09 2.33317897e-10] [-5.24876133e-09 -1.09903370e-09 2.33317897e-10]] stress = [ 7.06716834e-11 7.06716834e-11 -1.83401211e-10 1.07644490e-32 1.86445725e-32 2.15806872e-27] energy per atom = -6.868846503292918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0