element(s): ['Al', 'Pd'] AFLOW prototype label: A21B8_tI116_88_a5f_2f Parameter names: ['a', 'c/a', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.056', '0.82190564', '0.55379767', '0.16116529', '0.77421478', '0.24800641', '0.16353389', '0.8238514', '0.21751927', '0.96051632', '0.89986825', '0.21785777', '0.74084987', '0.89505806', '0.093977104', '0.82270595', '0.10084767', '0.093215685', '0.11912843', '0.96991543', '0.60022847', '0.96380826', '0.16804651'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.55379767 0.41116529 0.89921478] [0.24800641 0.41353389 0.9488514 ] [0.21751927 0.21051632 0.02486825] [0.21785777 0.99084987 0.02005806] [0.5939771 0.57270595 0.72584767] [0.09321569 0.36912843 0.09491543] [0.10022847 0.71380826 0.79304651]] spacegroup = 88 cell = [[13.056, 0, 0], [0, 13.056, 0], [0, 0, 10.7308]] ========================================= Step Time Energy fmax BFGS: 0 13:06:38 -439.349909 0.8234 BFGS: 1 13:06:38 -439.568615 0.8249 BFGS: 2 13:06:38 -440.283500 0.8254 BFGS: 3 13:06:38 -440.766285 0.8191 BFGS: 4 13:06:38 -441.091928 0.8084 BFGS: 5 13:06:38 -441.314928 0.7953 BFGS: 6 13:06:38 -441.476069 0.7814 BFGS: 7 13:06:38 -441.604941 0.7679 BFGS: 8 13:06:38 -441.720653 0.7559 BFGS: 9 13:06:39 -441.833414 0.7458 BFGS: 10 13:06:39 -441.947350 0.7377 BFGS: 11 13:06:39 -442.062812 0.7308 BFGS: 12 13:06:39 -442.177829 0.7260 BFGS: 13 13:06:39 -442.288979 0.7231 BFGS: 14 13:06:39 -442.392146 0.7217 BFGS: 15 13:06:39 -442.484185 0.7209 BFGS: 16 13:06:39 -442.564487 0.7201 BFGS: 17 13:06:39 -442.635113 0.7187 BFGS: 18 13:06:39 -442.699346 0.7166 BFGS: 19 13:06:39 -442.760175 0.7138 BFGS: 20 13:06:39 -442.819620 0.7104 BFGS: 21 13:06:39 -442.878808 0.7065 BFGS: 22 13:06:39 -442.938273 0.7022 BFGS: 23 13:06:39 -442.998197 0.6975 BFGS: 24 13:06:39 -443.058571 0.6925 BFGS: 25 13:06:39 -443.119283 0.6872 BFGS: 26 13:06:39 -443.180167 0.6816 BFGS: 27 13:06:39 -443.241038 0.6758 BFGS: 28 13:06:40 -443.301705 0.6697 BFGS: 29 13:06:40 -443.361988 0.6634 BFGS: 30 13:06:40 -443.421724 0.6569 BFGS: 31 13:06:40 -443.480767 0.6502 BFGS: 32 13:06:40 -443.538995 0.6433 BFGS: 33 13:06:40 -443.596309 0.6362 BFGS: 34 13:06:40 -443.652629 0.6289 BFGS: 35 13:06:40 -443.707896 0.6215 BFGS: 36 13:06:40 -443.762066 0.6138 BFGS: 37 13:06:40 -443.815111 0.6061 BFGS: 38 13:06:40 -443.867014 0.5981 BFGS: 39 13:06:40 -443.917766 0.5900 BFGS: 40 13:06:40 -443.967368 0.5818 BFGS: 41 13:06:40 -444.015824 0.5734 BFGS: 42 13:06:40 -444.063143 0.5649 BFGS: 43 13:06:40 -444.109336 0.5563 BFGS: 44 13:06:40 -444.154417 0.5476 BFGS: 45 13:06:40 -444.198399 0.5387 BFGS: 46 13:06:40 -444.241298 0.5298 BFGS: 47 13:06:40 -444.283126 0.5207 BFGS: 48 13:06:41 -444.323898 0.5115 BFGS: 49 13:06:41 -444.363626 0.5022 BFGS: 50 13:06:41 -444.402325 0.4929 BFGS: 51 13:06:41 -444.440004 0.4834 BFGS: 52 13:06:41 -444.476675 0.4738 BFGS: 53 13:06:41 -444.512350 0.4641 BFGS: 54 13:06:41 -444.547036 0.4544 BFGS: 55 13:06:41 -444.580742 0.4446 BFGS: 56 13:06:41 -444.613476 0.4346 BFGS: 57 13:06:41 -444.645245 0.4246 BFGS: 58 13:06:41 -444.676056 0.4146 BFGS: 59 13:06:41 -444.705918 0.4044 BFGS: 60 13:06:42 -444.734838 0.3942 BFGS: 61 13:06:42 -444.762822 0.3839 BFGS: 62 13:06:42 -444.789879 0.3735 BFGS: 63 13:06:42 -444.816016 0.3631 BFGS: 64 13:06:42 -444.841242 0.3526 BFGS: 65 13:06:42 -444.865565 0.3420 BFGS: 66 13:06:42 -444.888995 0.3314 BFGS: 67 13:06:42 -444.911542 0.3207 BFGS: 68 13:06:42 -444.933218 0.3100 BFGS: 69 13:06:42 -444.954033 0.2992 BFGS: 70 13:06:42 -444.974001 0.2883 BFGS: 71 13:06:42 -444.993137 0.2774 BFGS: 72 13:06:42 -445.011457 0.2665 BFGS: 73 13:06:42 -445.028977 0.2555 BFGS: 74 13:06:42 -445.045717 0.2445 BFGS: 75 13:06:42 -445.061699 0.2334 BFGS: 76 13:06:42 -445.076946 0.2223 BFGS: 77 13:06:42 -445.091485 0.2112 BFGS: 78 13:06:42 -445.105346 0.2000 BFGS: 79 13:06:42 -445.118564 0.1888 BFGS: 80 13:06:42 -445.131179 0.1776 BFGS: 81 13:06:42 -445.143241 0.1665 BFGS: 82 13:06:43 -445.154812 0.1553 BFGS: 83 13:06:43 -445.165972 0.1442 BFGS: 84 13:06:43 -445.176842 0.1331 BFGS: 85 13:06:43 -445.187611 0.1283 BFGS: 86 13:06:43 -445.198646 0.1344 BFGS: 87 13:06:43 -445.210858 0.1382 BFGS: 88 13:06:43 -445.220454 0.1339 BFGS: 89 13:06:43 -445.231528 0.1207 BFGS: 90 13:06:43 -445.238565 0.1278 BFGS: 91 13:06:43 -445.243749 0.1417 BFGS: 92 13:06:43 -445.247845 0.1566 BFGS: 93 13:06:43 -445.250686 0.1624 BFGS: 94 13:06:43 -445.258413 0.1674 BFGS: 95 13:06:43 -445.266076 0.1644 BFGS: 96 13:06:43 -445.272172 0.1590 BFGS: 97 13:06:44 -445.277792 0.1529 BFGS: 98 13:06:44 -445.283138 0.1465 BFGS: 99 13:06:44 -445.288289 0.1400 BFGS: 100 13:06:44 -445.293299 0.1336 BFGS: 101 13:06:44 -445.298224 0.1274 BFGS: 102 13:06:44 -445.303114 0.1214 BFGS: 103 13:06:44 -445.308020 0.1183 BFGS: 104 13:06:45 -445.312986 0.1220 BFGS: 105 13:06:45 -445.318049 0.1254 BFGS: 106 13:06:45 -445.323240 0.1286 BFGS: 107 13:06:45 -445.328583 0.1316 BFGS: 108 13:06:45 -445.334095 0.1343 BFGS: 109 13:06:45 -445.339790 0.1368 BFGS: 110 13:06:45 -445.345675 0.1391 BFGS: 111 13:06:45 -445.351754 0.1412 BFGS: 112 13:06:45 -445.358028 0.1431 BFGS: 113 13:06:45 -445.364496 0.1448 BFGS: 114 13:06:45 -445.371152 0.1463 BFGS: 115 13:06:46 -445.377993 0.1476 BFGS: 116 13:06:46 -445.385011 0.1487 BFGS: 117 13:06:46 -445.392198 0.1497 BFGS: 118 13:06:46 -445.399545 0.1505 BFGS: 119 13:06:46 -445.407044 0.1511 BFGS: 120 13:06:46 -445.414685 0.1516 BFGS: 121 13:06:46 -445.422457 0.1520 BFGS: 122 13:06:46 -445.430349 0.1522 BFGS: 123 13:06:46 -445.438350 0.1522 BFGS: 124 13:06:46 -445.446451 0.1522 BFGS: 125 13:06:46 -445.454638 0.1519 BFGS: 126 13:06:47 -445.462902 0.1516 BFGS: 127 13:06:47 -445.471231 0.1511 BFGS: 128 13:06:47 -445.479613 0.1505 BFGS: 129 13:06:47 -445.488037 0.1498 BFGS: 130 13:06:47 -445.496493 0.1490 BFGS: 131 13:06:47 -445.504970 0.1480 BFGS: 132 13:06:47 -445.513456 0.1470 BFGS: 133 13:06:47 -445.521941 0.1458 BFGS: 134 13:06:47 -445.530415 0.1445 BFGS: 135 13:06:47 -445.538868 0.1431 BFGS: 136 13:06:47 -445.547289 0.1416 BFGS: 137 13:06:47 -445.555670 0.1400 BFGS: 138 13:06:47 -445.564000 0.1383 BFGS: 139 13:06:47 -445.572271 0.1364 BFGS: 140 13:06:48 -445.580474 0.1345 BFGS: 141 13:06:48 -445.588601 0.1324 BFGS: 142 13:06:48 -445.596644 0.1303 BFGS: 143 13:06:48 -445.604594 0.1280 BFGS: 144 13:06:48 -445.612445 0.1256 BFGS: 145 13:06:48 -445.620190 0.1231 BFGS: 146 13:06:48 -445.627822 0.1205 BFGS: 147 13:06:48 -445.635336 0.1177 BFGS: 148 13:06:48 -445.642726 0.1149 BFGS: 149 13:06:48 -445.649988 0.1119 BFGS: 150 13:06:48 -445.657118 0.1087 BFGS: 151 13:06:48 -445.664113 0.1054 BFGS: 152 13:06:48 -445.670971 0.1020 BFGS: 153 13:06:48 -445.677693 0.0985 BFGS: 154 13:06:48 -445.684280 0.0947 BFGS: 155 13:06:48 -445.690734 0.0908 BFGS: 156 13:06:49 -445.697063 0.0868 BFGS: 157 13:06:49 -445.703275 0.0825 BFGS: 158 13:06:49 -445.709384 0.0780 BFGS: 159 13:06:49 -445.715408 0.0733 BFGS: 160 13:06:49 -445.721375 0.0684 BFGS: 161 13:06:49 -445.727319 0.0632 BFGS: 162 13:06:49 -445.733290 0.0577 BFGS: 163 13:06:49 -445.739354 0.0526 BFGS: 164 13:06:49 -445.745569 0.0499 BFGS: 165 13:06:49 -445.751928 0.0516 BFGS: 166 13:06:49 -445.758620 0.0555 BFGS: 167 13:06:49 -445.765904 0.0593 BFGS: 168 13:06:49 -445.774168 0.0628 BFGS: 169 13:06:49 -445.784113 0.0655 BFGS: 170 13:06:49 -445.797380 0.0658 BFGS: 171 13:06:49 -445.806866 0.0599 BFGS: 172 13:06:50 -445.815868 0.0506 BFGS: 173 13:06:50 -445.821956 0.0463 BFGS: 174 13:06:50 -445.827046 0.0424 BFGS: 175 13:06:50 -445.831695 0.0355 BFGS: 176 13:06:50 -445.834884 0.0374 BFGS: 177 13:06:50 -445.837348 0.0382 BFGS: 178 13:06:50 -445.839700 0.0375 BFGS: 179 13:06:50 -445.841993 0.0360 BFGS: 180 13:06:50 -445.844218 0.0339 BFGS: 181 13:06:50 -445.846356 0.0313 BFGS: 182 13:06:50 -445.848384 0.0284 BFGS: 183 13:06:50 -445.850282 0.0250 BFGS: 184 13:06:50 -445.852026 0.0211 BFGS: 185 13:06:50 -445.853594 0.0179 BFGS: 186 13:06:50 -445.854955 0.0170 BFGS: 187 13:06:50 -445.855968 0.0146 BFGS: 188 13:06:50 -445.856561 0.0137 BFGS: 189 13:06:50 -445.857441 0.0119 BFGS: 190 13:06:50 -445.857978 0.0099 BFGS: 191 13:06:50 -445.858339 0.0084 BFGS: 192 13:06:50 -445.858539 0.0077 BFGS: 193 13:06:50 -445.858683 0.0069 BFGS: 194 13:06:51 -445.859004 0.0049 BFGS: 195 13:06:51 -445.859260 0.0045 BFGS: 196 13:06:51 -445.859391 0.0047 BFGS: 197 13:06:51 -445.859423 0.0038 BFGS: 198 13:06:51 -445.859441 0.0029 BFGS: 199 13:06:51 -445.859463 0.0023 BFGS: 200 13:06:51 -445.859482 0.0016 BFGS: 201 13:06:51 -445.859491 0.0019 BFGS: 202 13:06:51 -445.859495 0.0016 BFGS: 203 13:06:51 -445.859499 0.0012 BFGS: 204 13:06:51 -445.859501 0.0006 BFGS: 205 13:06:51 -445.859503 0.0009 BFGS: 206 13:06:51 -445.859503 0.0009 BFGS: 207 13:06:51 -445.859504 0.0006 BFGS: 208 13:06:51 -445.859505 0.0004 BFGS: 209 13:06:51 -445.859505 0.0004 BFGS: 210 13:06:51 -445.859506 0.0004 BFGS: 211 13:06:51 -445.859506 0.0003 BFGS: 212 13:06:51 -445.859506 0.0002 BFGS: 213 13:06:51 -445.859506 0.0002 BFGS: 214 13:06:51 -445.859506 0.0002 BFGS: 215 13:06:51 -445.859507 0.0002 BFGS: 216 13:06:51 -445.859507 0.0001 BFGS: 217 13:06:51 -445.859507 0.0001 BFGS: 218 13:06:51 -445.859507 0.0001 BFGS: 219 13:06:51 -445.859507 0.0001 BFGS: 220 13:06:51 -445.859507 0.0001 BFGS: 221 13:06:52 -445.859507 0.0001 BFGS: 222 13:06:52 -445.859507 0.0001 BFGS: 223 13:06:52 -445.859507 0.0001 BFGS: 224 13:06:52 -445.859507 0.0000 BFGS: 225 13:06:52 -445.859507 0.0000 BFGS: 226 13:06:52 -445.859507 0.0000 BFGS: 227 13:06:52 -445.859507 0.0000 BFGS: 228 13:06:52 -445.859507 0.0000 BFGS: 229 13:06:52 -445.859507 0.0000 BFGS: 230 13:06:52 -445.859507 0.0000 BFGS: 231 13:06:52 -445.859507 0.0000 BFGS: 232 13:06:52 -445.859507 0.0000 BFGS: 233 13:06:52 -445.859507 0.0000 BFGS: 234 13:06:52 -445.859507 0.0000 BFGS: 235 13:06:52 -445.859507 0.0000 BFGS: 236 13:06:52 -445.859507 0.0000 BFGS: 237 13:06:52 -445.859507 0.0000 BFGS: 238 13:06:52 -445.859507 0.0000 BFGS: 239 13:06:52 -445.859507 0.0000 BFGS: 240 13:06:52 -445.859507 0.0000 BFGS: 241 13:06:52 -445.859507 0.0000 BFGS: 242 13:06:52 -445.859507 0.0000 BFGS: 243 13:06:52 -445.859507 0.0000 BFGS: 244 13:06:53 -445.859507 0.0000 BFGS: 245 13:06:53 -445.859507 0.0000 BFGS: 246 13:06:53 -445.859507 0.0000 BFGS: 247 13:06:53 -445.859507 0.0000 BFGS: 248 13:06:53 -445.859507 0.0000 BFGS: 249 13:06:53 -445.859507 0.0000 BFGS: 250 13:06:53 -445.859507 0.0000 BFGS: 251 13:06:53 -445.859507 0.0000 BFGS: 252 13:06:53 -445.859507 0.0000 BFGS: 253 13:06:53 -445.859507 0.0000 BFGS: 254 13:06:53 -445.859507 0.0000 BFGS: 255 13:06:53 -445.859507 0.0000 BFGS: 256 13:06:53 -445.859507 0.0000 BFGS: 257 13:06:53 -445.859507 0.0000 BFGS: 258 13:06:53 -445.859507 0.0000 BFGS: 259 13:06:53 -445.859507 0.0000 BFGS: 260 13:06:53 -445.859507 0.0000 BFGS: 261 13:06:53 -445.859507 0.0000 BFGS: 262 13:06:53 -445.859507 0.0000 BFGS: 263 13:06:53 -445.859507 0.0000 BFGS: 264 13:06:53 -445.859507 0.0000 BFGS: 265 13:06:53 -445.859507 0.0000 BFGS: 266 13:06:53 -445.859507 0.0000 BFGS: 267 13:06:53 -445.859507 0.0000 Minimization converged after 267 steps. Maximum force component: 9.301817176566753e-09 eV/Angstrom Maximum stress component: 7.23055054112363e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[2.03103456e-32 0.00000000e+00 4.90936335e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.72214234e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.12260114e-32 7.50000000e-01] [5.52876290e-01 4.11352856e-01 8.91583431e-01] [9.47123710e-01 8.86471442e-02 3.91583431e-01] [5.88647144e-01 5.28762902e-02 1.41583431e-01] [9.11352856e-01 4.47123710e-01 6.41583431e-01] [4.47123710e-01 8.86471442e-02 3.58416569e-01] [5.28762902e-02 4.11352856e-01 8.58416569e-01] [4.11352856e-01 4.47123710e-01 1.08416569e-01] [8.86471442e-02 5.28762902e-02 6.08416569e-01] [5.28762902e-02 9.11352856e-01 3.91583431e-01] [4.47123710e-01 5.88647144e-01 8.91583431e-01] [8.86471442e-02 5.52876290e-01 6.41583431e-01] [4.11352856e-01 9.47123710e-01 1.41583431e-01] [9.47123710e-01 5.88647144e-01 8.58416569e-01] [5.52876290e-01 9.11352856e-01 3.58416569e-01] [9.11352856e-01 9.47123710e-01 6.08416569e-01] [5.88647144e-01 5.52876290e-01 1.08416569e-01] [2.48651070e-01 4.12364280e-01 9.45343194e-01] [2.51348930e-01 8.76357202e-02 4.45343194e-01] [5.87635720e-01 7.48651070e-01 1.95343194e-01] [9.12364280e-01 7.51348930e-01 6.95343194e-01] [7.51348930e-01 8.76357202e-02 3.04656806e-01] [7.48651070e-01 4.12364280e-01 8.04656806e-01] [4.12364280e-01 7.51348930e-01 5.46568061e-02] [8.76357202e-02 7.48651070e-01 5.54656806e-01] [7.48651070e-01 9.12364280e-01 4.45343194e-01] [7.51348930e-01 5.87635720e-01 9.45343194e-01] [8.76357202e-02 2.48651070e-01 6.95343194e-01] [4.12364280e-01 2.51348930e-01 1.95343194e-01] [2.51348930e-01 5.87635720e-01 8.04656806e-01] [2.48651070e-01 9.12364280e-01 3.04656806e-01] [9.12364280e-01 2.51348930e-01 5.54656806e-01] [5.87635720e-01 2.48651070e-01 5.46568061e-02] [2.20558462e-01 2.13775953e-01 2.72878991e-02] [2.79441538e-01 2.86224047e-01 5.27287899e-01] [7.86224047e-01 7.20558462e-01 2.77287899e-01] [7.13775953e-01 7.79441538e-01 7.77287899e-01] [7.79441538e-01 2.86224047e-01 2.22712101e-01] [7.20558462e-01 2.13775953e-01 7.22712101e-01] [2.13775953e-01 7.79441538e-01 9.72712101e-01] [2.86224047e-01 7.20558462e-01 4.72712101e-01] [7.20558462e-01 7.13775953e-01 5.27287899e-01] [7.79441538e-01 7.86224047e-01 2.72878991e-02] [2.86224047e-01 2.20558462e-01 7.77287899e-01] [2.13775953e-01 2.79441538e-01 2.77287899e-01] [2.79441538e-01 7.86224047e-01 7.22712101e-01] [2.20558462e-01 7.13775953e-01 2.22712101e-01] [7.13775953e-01 2.79441538e-01 4.72712101e-01] [7.86224047e-01 2.20558462e-01 9.72712101e-01] [2.18818943e-01 9.86270295e-01 1.47198353e-02] [2.81181057e-01 5.13729705e-01 5.14719835e-01] [1.37297053e-02 7.18818943e-01 2.64719835e-01] [4.86270295e-01 7.81181057e-01 7.64719835e-01] [7.81181057e-01 5.13729705e-01 2.35280165e-01] [7.18818943e-01 9.86270295e-01 7.35280165e-01] [9.86270295e-01 7.81181057e-01 9.85280165e-01] [5.13729705e-01 7.18818943e-01 4.85280165e-01] [7.18818943e-01 4.86270295e-01 5.14719835e-01] [7.81181057e-01 1.37297053e-02 1.47198353e-02] [5.13729705e-01 2.18818943e-01 7.64719835e-01] [9.86270295e-01 2.81181057e-01 2.64719835e-01] [2.81181057e-01 1.37297053e-02 7.35280165e-01] [2.18818943e-01 4.86270295e-01 2.35280165e-01] [4.86270295e-01 2.81181057e-01 4.85280165e-01] [1.37297053e-02 2.18818943e-01 9.85280165e-01] [6.04984633e-01 5.91224571e-01 7.18534254e-01] [8.95015367e-01 9.08775429e-01 2.18534254e-01] [4.08775429e-01 1.04984633e-01 9.68534254e-01] [9.12245711e-02 3.95015367e-01 4.68534254e-01] [3.95015367e-01 9.08775429e-01 5.31465746e-01] [1.04984633e-01 5.91224571e-01 3.14657462e-02] [5.91224571e-01 3.95015367e-01 2.81465746e-01] [9.08775429e-01 1.04984633e-01 7.81465746e-01] [1.04984633e-01 9.12245711e-02 2.18534254e-01] [3.95015367e-01 4.08775429e-01 7.18534254e-01] [9.08775429e-01 6.04984633e-01 4.68534254e-01] [5.91224571e-01 8.95015367e-01 9.68534254e-01] [8.95015367e-01 4.08775429e-01 3.14657462e-02] [6.04984633e-01 9.12245711e-02 5.31465746e-01] [9.12245711e-02 8.95015367e-01 7.81465746e-01] [4.08775429e-01 6.04984633e-01 2.81465746e-01] [9.92162697e-02 3.72263406e-01 9.84600269e-02] [4.00783730e-01 1.27736594e-01 5.98460027e-01] [6.27736594e-01 5.99216270e-01 3.48460027e-01] [8.72263406e-01 9.00783730e-01 8.48460027e-01] [9.00783730e-01 1.27736594e-01 1.51539973e-01] [5.99216270e-01 3.72263406e-01 6.51539973e-01] [3.72263406e-01 9.00783730e-01 9.01539973e-01] [1.27736594e-01 5.99216270e-01 4.01539973e-01] [5.99216270e-01 8.72263406e-01 5.98460027e-01] [9.00783730e-01 6.27736594e-01 9.84600269e-02] [1.27736594e-01 9.92162697e-02 8.48460027e-01] [3.72263406e-01 4.00783730e-01 3.48460027e-01] [4.00783730e-01 6.27736594e-01 6.51539973e-01] [9.92162697e-02 8.72263406e-01 1.51539973e-01] [8.72263406e-01 4.00783730e-01 4.01539973e-01] [6.27736594e-01 9.92162697e-02 9.01539973e-01] [9.62538209e-02 7.00469333e-01 8.00046099e-01] [4.03746179e-01 7.99530667e-01 3.00046099e-01] [2.99530667e-01 5.96253821e-01 5.00460993e-02] [2.00469333e-01 9.03746179e-01 5.50046099e-01] [9.03746179e-01 7.99530667e-01 4.49953901e-01] [5.96253821e-01 7.00469333e-01 9.49953901e-01] [7.00469333e-01 9.03746179e-01 1.99953901e-01] [7.99530667e-01 5.96253821e-01 6.99953901e-01] [5.96253821e-01 2.00469333e-01 3.00046099e-01] [9.03746179e-01 2.99530667e-01 8.00046099e-01] [7.99530667e-01 9.62538209e-02 5.50046099e-01] [7.00469333e-01 4.03746179e-01 5.00460993e-02] [4.03746179e-01 2.99530667e-01 9.49953901e-01] [9.62538209e-02 2.00469333e-01 4.49953901e-01] [2.00469333e-01 4.03746179e-01 6.99953901e-01] [2.99530667e-01 9.62538209e-02 1.99953901e-01]] cellpar = Cell([[13.01809622470495, 4.177645912426223e-18, 1.5120058784140472e-35], [-4.177645912426234e-18, 13.018096224704948, -9.81992028921533e-19], [-2.669465047949884e-35, -8.628599391830201e-19, 9.961906131369473]]) forces = [[-5.14934615e-50 1.60460425e-31 -2.45579947e-31] [ 2.05973846e-49 -6.41841698e-31 2.45579947e-31] [ 6.41841698e-31 9.62762547e-31 4.91159893e-31] [ 6.41841698e-31 4.81381274e-31 3.68369920e-31] [-2.75724494e-10 3.32344894e-09 -1.57664649e-09] [ 2.75724494e-10 -3.32344894e-09 -1.57664649e-09] [-3.32344894e-09 -2.75724494e-10 -1.57664649e-09] [ 3.32344894e-09 2.75724494e-10 -1.57664649e-09] [ 2.75724494e-10 -3.32344894e-09 1.57664649e-09] [-2.75724494e-10 3.32344894e-09 1.57664649e-09] [ 3.32344894e-09 2.75724494e-10 1.57664649e-09] [-3.32344894e-09 -2.75724494e-10 1.57664649e-09] [-2.75724494e-10 3.32344894e-09 -1.57664649e-09] [ 2.75724494e-10 -3.32344894e-09 -1.57664649e-09] [-3.32344894e-09 -2.75724494e-10 -1.57664649e-09] [ 3.32344894e-09 2.75724494e-10 -1.57664649e-09] [ 2.75724494e-10 -3.32344894e-09 1.57664649e-09] [-2.75724494e-10 3.32344894e-09 1.57664649e-09] [ 3.32344894e-09 2.75724494e-10 1.57664649e-09] [-3.32344894e-09 -2.75724494e-10 1.57664649e-09] [ 4.34904139e-09 5.09757598e-10 -4.81116582e-09] [-4.34904139e-09 -5.09757598e-10 -4.81116582e-09] [-5.09757598e-10 4.34904139e-09 -4.81116582e-09] [ 5.09757598e-10 -4.34904139e-09 -4.81116582e-09] [-4.34904139e-09 -5.09757598e-10 4.81116582e-09] [ 4.34904139e-09 5.09757598e-10 4.81116582e-09] [ 5.09757598e-10 -4.34904139e-09 4.81116582e-09] [-5.09757598e-10 4.34904139e-09 4.81116582e-09] [ 4.34904139e-09 5.09757598e-10 -4.81116582e-09] [-4.34904139e-09 -5.09757598e-10 -4.81116582e-09] [-5.09757598e-10 4.34904139e-09 -4.81116582e-09] [ 5.09757598e-10 -4.34904139e-09 -4.81116582e-09] [-4.34904139e-09 -5.09757598e-10 4.81116582e-09] [ 4.34904139e-09 5.09757598e-10 4.81116582e-09] [ 5.09757598e-10 -4.34904139e-09 4.81116582e-09] [-5.09757598e-10 4.34904139e-09 4.81116582e-09] [-1.91648277e-09 -9.30181718e-09 -1.17903538e-09] [ 1.91648277e-09 9.30181718e-09 -1.17903538e-09] [ 9.30181718e-09 -1.91648277e-09 -1.17903538e-09] [-9.30181718e-09 1.91648277e-09 -1.17903538e-09] [ 1.91648277e-09 9.30181718e-09 1.17903538e-09] [-1.91648277e-09 -9.30181718e-09 1.17903538e-09] [-9.30181718e-09 1.91648277e-09 1.17903538e-09] [ 9.30181718e-09 -1.91648277e-09 1.17903538e-09] [-1.91648277e-09 -9.30181718e-09 -1.17903538e-09] [ 1.91648277e-09 9.30181718e-09 -1.17903538e-09] [ 9.30181718e-09 -1.91648277e-09 -1.17903538e-09] [-9.30181718e-09 1.91648277e-09 -1.17903538e-09] [ 1.91648277e-09 9.30181718e-09 1.17903538e-09] [-1.91648277e-09 -9.30181718e-09 1.17903538e-09] [-9.30181718e-09 1.91648277e-09 1.17903538e-09] [ 9.30181718e-09 -1.91648277e-09 1.17903538e-09] [ 5.32424873e-09 2.11646319e-09 6.55610032e-09] [-5.32424873e-09 -2.11646319e-09 6.55610032e-09] [-2.11646319e-09 5.32424873e-09 6.55610032e-09] [ 2.11646319e-09 -5.32424873e-09 6.55610032e-09] [-5.32424873e-09 -2.11646319e-09 -6.55610032e-09] [ 5.32424873e-09 2.11646319e-09 -6.55610032e-09] [ 2.11646319e-09 -5.32424873e-09 -6.55610032e-09] [-2.11646319e-09 5.32424873e-09 -6.55610032e-09] [ 5.32424873e-09 2.11646319e-09 6.55610032e-09] [-5.32424873e-09 -2.11646319e-09 6.55610032e-09] [-2.11646319e-09 5.32424873e-09 6.55610032e-09] [ 2.11646319e-09 -5.32424873e-09 6.55610032e-09] [-5.32424873e-09 -2.11646319e-09 -6.55610032e-09] [ 5.32424873e-09 2.11646319e-09 -6.55610032e-09] [ 2.11646319e-09 -5.32424873e-09 -6.55610032e-09] [-2.11646319e-09 5.32424873e-09 -6.55610032e-09] [-1.05446195e-09 1.35658643e-10 -1.55343735e-10] [ 1.05446195e-09 -1.35658643e-10 -1.55343735e-10] [-1.35658643e-10 -1.05446195e-09 -1.55343735e-10] [ 1.35658643e-10 1.05446195e-09 -1.55343735e-10] [ 1.05446195e-09 -1.35658643e-10 1.55343735e-10] [-1.05446195e-09 1.35658643e-10 1.55343735e-10] [ 1.35658643e-10 1.05446195e-09 1.55343735e-10] [-1.35658643e-10 -1.05446195e-09 1.55343735e-10] [-1.05446195e-09 1.35658643e-10 -1.55343735e-10] [ 1.05446195e-09 -1.35658643e-10 -1.55343735e-10] [-1.35658643e-10 -1.05446195e-09 -1.55343735e-10] [ 1.35658643e-10 1.05446195e-09 -1.55343735e-10] [ 1.05446195e-09 -1.35658643e-10 1.55343735e-10] [-1.05446195e-09 1.35658643e-10 1.55343735e-10] [ 1.35658643e-10 1.05446195e-09 1.55343735e-10] [-1.35658643e-10 -1.05446195e-09 1.55343735e-10] [ 3.57850287e-09 4.83678932e-11 -1.61496483e-09] [-3.57850287e-09 -4.83678932e-11 -1.61496483e-09] [-4.83678932e-11 3.57850287e-09 -1.61496483e-09] [ 4.83678932e-11 -3.57850287e-09 -1.61496483e-09] [-3.57850287e-09 -4.83678932e-11 1.61496483e-09] [ 3.57850287e-09 4.83678932e-11 1.61496483e-09] [ 4.83678932e-11 -3.57850287e-09 1.61496483e-09] [-4.83678932e-11 3.57850287e-09 1.61496483e-09] [ 3.57850287e-09 4.83678932e-11 -1.61496483e-09] [-3.57850287e-09 -4.83678932e-11 -1.61496483e-09] [-4.83678932e-11 3.57850287e-09 -1.61496483e-09] [ 4.83678932e-11 -3.57850287e-09 -1.61496483e-09] [-3.57850287e-09 -4.83678932e-11 1.61496483e-09] [ 3.57850287e-09 4.83678932e-11 1.61496483e-09] [ 4.83678932e-11 -3.57850287e-09 1.61496483e-09] [-4.83678932e-11 3.57850287e-09 1.61496483e-09] [ 4.25857760e-09 -5.24930439e-09 -2.51078043e-09] [-4.25857760e-09 5.24930439e-09 -2.51078043e-09] [ 5.24930439e-09 4.25857760e-09 -2.51078043e-09] [-5.24930439e-09 -4.25857760e-09 -2.51078043e-09] [-4.25857760e-09 5.24930439e-09 2.51078043e-09] [ 4.25857760e-09 -5.24930439e-09 2.51078043e-09] [-5.24930439e-09 -4.25857760e-09 2.51078043e-09] [ 5.24930439e-09 4.25857760e-09 2.51078043e-09] [ 4.25857760e-09 -5.24930439e-09 -2.51078043e-09] [-4.25857760e-09 5.24930439e-09 -2.51078043e-09] [ 5.24930439e-09 4.25857760e-09 -2.51078043e-09] [-5.24930439e-09 -4.25857760e-09 -2.51078043e-09] [-4.25857760e-09 5.24930439e-09 2.51078043e-09] [ 4.25857760e-09 -5.24930439e-09 2.51078043e-09] [-5.24930439e-09 -4.25857760e-09 2.51078043e-09] [ 5.24930439e-09 4.25857760e-09 2.51078043e-09]] stress = [-7.23055054e-11 -7.23055054e-11 -1.62177852e-12 3.23666040e-30 -1.91210248e-46 -1.16371193e-33] energy per atom = -3.8436164382870044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0