element(s): ['Fe', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2225', '1.7160555', '1.8387362', '0.31329433', '0.34467309', '0.14531544', '0.32582744', '0.029303822', '0.35890346', '0.31664296', '0.66068595', '0.37153969', '0.17858437', '0.8505704', '0.060612529', '0.97429808', '0.01392579', '0.99531722', '0.013327093', '0.32360957', '0.99112222', '0.023258967', '0.66890397', '0.0020672327', '0.15946543', '0.49655363', '0.26692549', '0.16075042', '0.8393471', '0.26129745', '0.15547153', '0.1681559', '0.23439927'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.31329433 0.34467309 0.14531544] [0.32582744 0.02930382 0.35890346] [0.31664296 0.66068595 0.37153969] [0.17858437 0.8505704 0.06061253] [0.97429808 0.01392579 0.99531722] [0.01332709 0.32360957 0.99112222] [0.02325897 0.66890397 0.00206723] [0.15946543 0.49655363 0.26692549] [0.16075042 0.8393471 0.26129745] [0.15547153 0.1681559 0.23439927]] spacegroup = 33 cell = [[5.2225, 0, 0], [0, 8.9621, 0], [0, 0, 9.6028]] ========================================= Step Time Energy fmax BFGS: 0 15:55:35 -183.826316 0.866580 BFGS: 1 15:55:35 -183.936156 0.738860 BFGS: 2 15:55:35 -184.221296 0.268477 BFGS: 3 15:55:35 -184.285447 0.250238 BFGS: 4 15:55:36 -184.300403 0.260525 BFGS: 5 15:55:36 -184.378397 0.286823 BFGS: 6 15:55:36 -184.445290 0.341742 BFGS: 7 15:55:36 -184.519358 0.359329 BFGS: 8 15:55:36 -184.598654 0.457398 BFGS: 9 15:55:37 -184.680360 0.575880 BFGS: 10 15:55:37 -184.769890 0.633465 BFGS: 11 15:55:37 -184.860120 0.667862 BFGS: 12 15:55:37 -184.939291 0.708164 BFGS: 13 15:55:37 -184.588768 3.130367 BFGS: 14 15:55:37 -185.187241 0.551588 BFGS: 15 15:55:38 -185.231259 0.497053 BFGS: 16 15:55:38 -185.362880 0.357612 BFGS: 17 15:55:38 -185.383977 0.342441 BFGS: 18 15:55:38 -185.383691 1.488861 BFGS: 19 15:55:38 -185.463886 0.439681 BFGS: 20 15:55:38 -185.509051 0.378753 BFGS: 21 15:55:38 -185.589045 0.440844 BFGS: 22 15:55:39 -185.631628 0.486060 BFGS: 23 15:55:39 -185.669641 0.492627 BFGS: 24 15:55:39 -185.736957 0.465635 BFGS: 25 15:55:39 -185.803711 0.404078 BFGS: 26 15:55:39 -185.854220 0.344346 BFGS: 27 15:55:39 -185.879866 0.356489 BFGS: 28 15:55:40 -185.893191 0.356378 BFGS: 29 15:55:40 -185.950321 0.370368 BFGS: 30 15:55:40 -185.985083 0.377449 BFGS: 31 15:55:40 -186.016380 0.402289 BFGS: 32 15:55:40 -186.045069 0.435934 BFGS: 33 15:55:40 -186.071206 0.426983 BFGS: 34 15:55:41 -186.101795 0.435575 BFGS: 35 15:55:41 -186.128832 0.455549 BFGS: 36 15:55:41 -186.157290 0.470765 BFGS: 37 15:55:41 -186.188809 0.476927 BFGS: 38 15:55:41 -186.229837 0.467001 BFGS: 39 15:55:42 -186.283317 0.353464 BFGS: 40 15:55:42 -186.332416 0.446161 BFGS: 41 15:55:42 -186.384636 0.521438 BFGS: 42 15:55:42 -186.440398 0.545302 BFGS: 43 15:55:42 -186.498998 0.528921 BFGS: 44 15:55:43 -186.559803 0.476644 BFGS: 45 15:55:43 -186.620312 0.390815 BFGS: 46 15:55:43 -186.681626 0.412090 BFGS: 47 15:55:43 -186.744261 0.433974 BFGS: 48 15:55:44 -186.799683 0.438521 BFGS: 49 15:55:44 -186.858461 0.406028 BFGS: 50 15:55:44 -186.946473 0.432611 BFGS: 51 15:55:44 -186.980143 0.294832 BFGS: 52 15:55:45 -186.966214 1.010888 BFGS: 53 15:55:45 -186.907136 0.720196 BFGS: 54 15:55:45 -187.021535 0.212343 BFGS: 55 15:55:45 -187.031652 0.184451 BFGS: 56 15:55:45 -187.063412 0.406166 BFGS: 57 15:55:46 -187.079833 0.187711 BFGS: 58 15:55:46 -187.101437 0.165006 BFGS: 59 15:55:46 -187.109473 0.136432 BFGS: 60 15:55:46 -187.118777 0.131939 BFGS: 61 15:55:46 -187.124727 0.136445 BFGS: 62 15:55:47 -187.129175 0.131647 BFGS: 63 15:55:47 -187.136495 0.132595 BFGS: 64 15:55:47 -187.139043 0.187532 BFGS: 65 15:55:47 -187.141382 0.128475 BFGS: 66 15:55:47 -187.144553 0.125290 BFGS: 67 15:55:48 -187.147132 0.133907 BFGS: 68 15:55:48 -187.154726 0.176147 BFGS: 69 15:55:48 -187.164979 0.179593 BFGS: 70 15:55:48 -187.176551 0.240356 BFGS: 71 15:55:48 -187.207090 0.310838 BFGS: 72 15:55:48 -187.257286 0.355259 BFGS: 73 15:55:49 -187.319798 0.338308 BFGS: 74 15:55:49 -187.374274 0.305330 BFGS: 75 15:55:49 -187.425600 0.385804 BFGS: 76 15:55:49 -187.461569 0.394987 BFGS: 77 15:55:49 -187.491429 0.328914 BFGS: 78 15:55:50 -187.514810 0.254415 BFGS: 79 15:55:50 -187.533586 0.214042 BFGS: 80 15:55:50 -187.550002 0.202395 BFGS: 81 15:55:50 -187.565458 0.186709 BFGS: 82 15:55:50 -187.581006 0.187671 BFGS: 83 15:55:51 -187.596030 0.203494 BFGS: 84 15:55:51 -187.610204 0.218951 BFGS: 85 15:55:51 -187.623520 0.234352 BFGS: 86 15:55:51 -187.635656 0.249951 BFGS: 87 15:55:51 -187.648709 0.265957 BFGS: 88 15:55:51 -187.660124 0.356835 BFGS: 89 15:55:52 -187.687561 0.262593 BFGS: 90 15:55:52 -187.710128 0.256491 BFGS: 91 15:55:52 -187.739416 0.333328 BFGS: 92 15:55:52 -187.773004 0.346599 BFGS: 93 15:55:52 -187.812217 0.375575 BFGS: 94 15:55:53 -187.846919 0.377177 BFGS: 95 15:55:53 -187.879007 0.383591 BFGS: 96 15:55:53 -187.910769 0.395222 BFGS: 97 15:55:53 -187.944318 0.403908 BFGS: 98 15:55:53 -187.979674 0.407158 BFGS: 99 15:55:53 -188.012461 0.424683 BFGS: 100 15:55:53 -188.048419 0.437992 BFGS: 101 15:55:54 -188.087168 0.444204 BFGS: 102 15:55:54 -188.131964 0.439003 BFGS: 103 15:55:54 -188.185018 0.430716 BFGS: 104 15:55:54 -188.246913 0.422707 BFGS: 105 15:55:54 -188.312374 0.390617 BFGS: 106 15:55:54 -188.357197 0.430382 BFGS: 107 15:55:55 -188.390889 0.430808 BFGS: 108 15:55:55 -188.467477 0.351359 BFGS: 109 15:55:55 -188.540014 0.266077 BFGS: 110 15:55:55 -188.588613 0.281912 BFGS: 111 15:55:55 -188.622056 0.277449 BFGS: 112 15:55:55 -188.666454 0.250158 BFGS: 113 15:55:56 -188.699074 0.267671 BFGS: 114 15:55:56 -188.741589 0.221416 BFGS: 115 15:55:56 -188.762568 0.207362 BFGS: 116 15:55:56 -188.771641 0.171799 BFGS: 117 15:55:56 -188.778301 0.155047 BFGS: 118 15:55:56 -188.793106 0.147697 BFGS: 119 15:55:56 -188.812504 0.157205 BFGS: 120 15:55:57 -188.826188 0.153935 BFGS: 121 15:55:57 -188.838198 0.151805 BFGS: 122 15:55:57 -188.848292 0.166526 BFGS: 123 15:55:57 -188.858163 0.166968 BFGS: 124 15:55:57 -188.868019 0.131251 BFGS: 125 15:55:57 -188.880793 0.112041 BFGS: 126 15:55:58 -188.890135 0.115536 BFGS: 127 15:55:58 -188.896093 0.102356 BFGS: 128 15:55:58 -188.900562 0.084379 BFGS: 129 15:55:58 -188.905183 0.081079 BFGS: 130 15:55:59 -188.909692 0.107127 BFGS: 131 15:55:59 -188.913865 0.119485 BFGS: 132 15:55:59 -188.917756 0.117527 BFGS: 133 15:55:59 -188.921650 0.106984 BFGS: 134 15:55:59 -188.925836 0.091382 BFGS: 135 15:55:59 -188.930327 0.072491 BFGS: 136 15:56:00 -188.934585 0.083221 BFGS: 137 15:56:00 -188.937273 0.087974 BFGS: 138 15:56:00 -188.939824 0.088222 BFGS: 139 15:56:00 -188.942643 0.102997 BFGS: 140 15:56:00 -188.945891 0.107020 BFGS: 141 15:56:00 -188.949387 0.096119 BFGS: 142 15:56:01 -188.952225 0.073935 BFGS: 143 15:56:01 -188.953854 0.075649 BFGS: 144 15:56:01 -188.954860 0.076377 BFGS: 145 15:56:01 -188.956023 0.075128 BFGS: 146 15:56:01 -188.957855 0.072195 BFGS: 147 15:56:02 -188.960174 0.066901 BFGS: 148 15:56:02 -188.962145 0.062732 BFGS: 149 15:56:02 -188.963291 0.061392 BFGS: 150 15:56:02 -188.964031 0.062238 BFGS: 151 15:56:02 -188.965008 0.063320 BFGS: 152 15:56:02 -188.966597 0.063755 BFGS: 153 15:56:02 -188.968649 0.060864 BFGS: 154 15:56:03 -188.971914 0.053290 BFGS: 155 15:56:03 -188.972545 0.052132 BFGS: 156 15:56:03 -188.974403 0.051525 BFGS: 157 15:56:03 -188.975673 0.042004 BFGS: 158 15:56:03 -188.976974 0.037877 BFGS: 159 15:56:03 -188.977679 0.029476 BFGS: 160 15:56:04 -188.977918 0.029911 BFGS: 161 15:56:04 -188.978145 0.030406 BFGS: 162 15:56:04 -188.978499 0.030219 BFGS: 163 15:56:04 -188.978930 0.034997 BFGS: 164 15:56:04 -188.979398 0.040516 BFGS: 165 15:56:04 -188.979949 0.035316 BFGS: 166 15:56:05 -188.980405 0.031209 BFGS: 167 15:56:05 -188.980637 0.031527 BFGS: 168 15:56:05 -188.981453 0.037238 BFGS: 169 15:56:05 -188.981777 0.041476 BFGS: 170 15:56:05 -188.982992 0.041511 BFGS: 171 15:56:05 -188.983733 0.037465 BFGS: 172 15:56:06 -188.984140 0.032567 BFGS: 173 15:56:06 -188.984604 0.029343 BFGS: 174 15:56:06 -188.985406 0.025562 BFGS: 175 15:56:06 -188.986551 0.026999 BFGS: 176 15:56:07 -188.987525 0.029054 BFGS: 177 15:56:07 -188.988030 0.029750 BFGS: 178 15:56:07 -188.988259 0.029314 BFGS: 179 15:56:07 -188.988567 0.028018 BFGS: 180 15:56:07 -188.989018 0.026634 BFGS: 181 15:56:08 -188.989529 0.028169 BFGS: 182 15:56:08 -188.989862 0.026758 BFGS: 183 15:56:08 -188.990040 0.025340 BFGS: 184 15:56:08 -188.990216 0.025102 BFGS: 185 15:56:08 -188.990509 0.026702 BFGS: 186 15:56:08 -188.990902 0.031057 BFGS: 187 15:56:09 -188.991253 0.037261 BFGS: 188 15:56:09 -188.991469 0.042378 BFGS: 189 15:56:09 -188.991642 0.045401 BFGS: 190 15:56:09 -188.991898 0.047217 BFGS: 191 15:56:09 -188.992265 0.046319 BFGS: 192 15:56:09 -188.992627 0.041825 BFGS: 193 15:56:10 -188.992871 0.036774 BFGS: 194 15:56:10 -188.993060 0.033135 BFGS: 195 15:56:10 -188.993328 0.029986 BFGS: 196 15:56:10 -188.993750 0.026925 BFGS: 197 15:56:10 -188.994212 0.023648 BFGS: 198 15:56:10 -188.994486 0.022984 BFGS: 199 15:56:11 -188.994583 0.023954 BFGS: 200 15:56:11 -188.994635 0.025179 BFGS: 201 15:56:11 -188.994704 0.026015 BFGS: 202 15:56:11 -188.994772 0.025562 BFGS: 203 15:56:11 -188.994810 0.024029 BFGS: 204 15:56:11 -188.994826 0.022779 BFGS: 205 15:56:12 -188.994838 0.021814 BFGS: 206 15:56:12 -188.994860 0.020614 BFGS: 207 15:56:12 -188.994891 0.019997 BFGS: 208 15:56:12 -188.994923 0.019584 BFGS: 209 15:56:12 -188.994941 0.019874 BFGS: 210 15:56:13 -188.994950 0.020361 BFGS: 211 15:56:13 -188.994957 0.021381 BFGS: 212 15:56:13 -188.994967 0.022802 BFGS: 213 15:56:13 -188.994977 0.024123 BFGS: 214 15:56:13 -188.994982 0.024646 BFGS: 215 15:56:13 -188.994985 0.024582 BFGS: 216 15:56:14 -188.994987 0.024398 BFGS: 217 15:56:14 -188.994990 0.024170 BFGS: 218 15:56:14 -188.994996 0.023880 BFGS: 219 15:56:14 -188.995008 0.023623 BFGS: 220 15:56:14 -188.995024 0.023597 BFGS: 221 15:56:14 -188.995033 0.023869 BFGS: 222 15:56:15 -188.995036 0.024123 BFGS: 223 15:56:15 -188.995037 0.024206 BFGS: 224 15:56:15 -188.995037 0.024255 BFGS: 225 15:56:15 -188.995037 0.024276 BFGS: 226 15:56:15 -188.995037 0.024296 BFGS: 227 15:56:15 -188.995037 0.024295 BFGS: 228 15:56:16 -188.995037 0.024281 BFGS: 229 15:56:16 -188.995037 0.024261 BFGS: 230 15:56:16 -188.995038 0.024213 BFGS: 231 15:56:16 -188.995038 0.024137 BFGS: 232 15:56:16 -188.995040 0.024004 BFGS: 233 15:56:16 -188.995045 0.023785 BFGS: 234 15:56:17 -188.995058 0.023421 BFGS: 235 15:56:17 -188.995092 0.024682 BFGS: 236 15:56:17 -188.995179 0.026597 BFGS: 237 15:56:17 -188.995392 0.029158 BFGS: 238 15:56:17 -188.995878 0.039890 BFGS: 239 15:56:17 -188.996822 0.048439 BFGS: 240 15:56:18 -188.998725 0.049350 BFGS: 241 15:56:18 -189.000549 0.048281 BFGS: 242 15:56:18 -189.003039 0.067237 BFGS: 243 15:56:18 -189.006241 0.097834 BFGS: 244 15:56:18 -189.007265 0.224954 BFGS: 245 15:56:18 -189.012637 0.224708 BFGS: 246 15:56:18 -189.018523 0.182949 BFGS: 247 15:56:19 -189.031595 0.118438 BFGS: 248 15:56:19 -189.047460 0.163159 BFGS: 249 15:56:19 -189.058395 0.196857 BFGS: 250 15:56:19 -189.065352 0.208176 BFGS: 251 15:56:19 -189.072669 0.209097 BFGS: 252 15:56:19 -189.080842 0.189281 BFGS: 253 15:56:20 -189.088921 0.172815 BFGS: 254 15:56:20 -189.097960 0.142751 BFGS: 255 15:56:20 -189.105475 0.122623 BFGS: 256 15:56:20 -189.114332 0.085056 BFGS: 257 15:56:20 -189.120349 0.057673 BFGS: 258 15:56:20 -189.126375 0.039350 BFGS: 259 15:56:21 -189.151599 0.239312 BFGS: 260 15:56:21 -189.223798 0.282126 BFGS: 261 15:56:21 -189.247027 0.459539 BFGS: 262 15:56:21 -189.266962 0.350913 BFGS: 263 15:56:21 -189.283868 0.145696 BFGS: 264 15:56:21 -189.298119 0.109658 BFGS: 265 15:56:21 -189.304562 0.126485 BFGS: 266 15:56:22 -189.308977 0.113069 BFGS: 267 15:56:22 -189.311235 0.032121 BFGS: 268 15:56:22 -189.311796 0.017886 BFGS: 269 15:56:22 -189.312116 0.007520 BFGS: 270 15:56:22 -189.312214 0.005732 BFGS: 271 15:56:22 -189.312251 0.004019 BFGS: 272 15:56:23 -189.312283 0.003617 BFGS: 273 15:56:23 -189.312302 0.003500 BFGS: 274 15:56:23 -189.312313 0.003322 BFGS: 275 15:56:23 -189.312317 0.001912 BFGS: 276 15:56:23 -189.312319 0.000794 BFGS: 277 15:56:23 -189.312319 0.000424 BFGS: 278 15:56:24 -189.312319 0.000238 BFGS: 279 15:56:24 -189.312319 0.000117 BFGS: 280 15:56:24 -189.312319 0.000061 BFGS: 281 15:56:24 -189.312319 0.000028 BFGS: 282 15:56:24 -189.312319 0.000010 BFGS: 283 15:56:24 -189.312319 0.000003 BFGS: 284 15:56:25 -189.312319 0.000001 BFGS: 285 15:56:25 -189.312319 0.000001 BFGS: 286 15:56:25 -189.312319 0.000000 BFGS: 287 15:56:25 -189.312319 0.000000 BFGS: 288 15:56:25 -189.312319 0.000000 BFGS: 289 15:56:25 -189.312319 0.000000 BFGS: 290 15:56:25 -189.312319 0.000000 BFGS: 291 15:56:26 -189.312319 0.000000 Minimization converged after 291 steps. Maximum force component: 8.45560226887419e-09 eV/Angstrom Maximum stress component: 1.6150409078193472e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.25283865 0.3723309 0.12822544] [0.74716135 0.6276691 0.62822544] [0.75283865 0.1276691 0.12822544] [0.24716135 0.8723309 0.62822544] [0.24260139 0.06510521 0.33095899] [0.75739861 0.93489479 0.83095899] [0.74260139 0.43489479 0.33095899] [0.25739861 0.56510521 0.83095899] [0.29830639 0.66680972 0.32717039] [0.70169361 0.33319028 0.82717039] [0.79830639 0.83319028 0.32717039] [0.20169361 0.16680972 0.82717039] [0.25267362 0.83994161 0.00621353] [0.74732638 0.16005839 0.50621353] [0.75267362 0.66005839 0.00621353] [0.24732638 0.33994161 0.50621353] [0.0101819 0.01790334 0.97851365] [0.9898181 0.98209666 0.47851365] [0.5101819 0.48209666 0.97851365] [0.4898181 0.51790334 0.47851365] [0.98106615 0.27127956 0.99474646] [0.01893385 0.72872044 0.49474646] [0.48106615 0.22872044 0.99474646] [0.51893385 0.77127956 0.49474646] [0.1352251 0.61813258 0.05772571] [0.8647749 0.38186742 0.55772571] [0.6352251 0.88186742 0.05772571] [0.3647749 0.11813258 0.55772571] [0.11956859 0.47452799 0.32586857] [0.88043141 0.52547201 0.82586857] [0.61956859 0.02547201 0.32586857] [0.38043141 0.97452799 0.82586857] [0.15635866 0.86198335 0.2390397 ] [0.84364134 0.13801665 0.7390397 ] [0.65635866 0.63801665 0.2390397 ] [0.34364134 0.36198335 0.7390397 ] [0.98568572 0.23540133 0.29903747] [0.01431428 0.76459867 0.79903747] [0.48568572 0.26459867 0.29903747] [0.51431428 0.73540133 0.79903747]] cellpar = Cell([5.240469020763808, 9.100296740168517, 8.348085572959974]) forces = [[ 4.19532391e-10 2.05358283e-09 2.17741795e-09] [-4.19532391e-10 -2.05358283e-09 2.17741795e-09] [ 4.19532391e-10 -2.05358283e-09 2.17741795e-09] [-4.19532391e-10 2.05358283e-09 2.17741795e-09] [ 1.51732206e-10 5.87740999e-09 4.71816841e-09] [-1.51732206e-10 -5.87740999e-09 4.71816841e-09] [ 1.51732206e-10 -5.87740999e-09 4.71816841e-09] [-1.51732206e-10 5.87740999e-09 4.71816841e-09] [-8.67332237e-10 -3.41131810e-09 8.76157139e-10] [ 8.67332237e-10 3.41131810e-09 8.76157139e-10] [-8.67332237e-10 3.41131810e-09 8.76157139e-10] [ 8.67332237e-10 -3.41131810e-09 8.76157139e-10] [-3.89989537e-10 -1.15884162e-09 5.32814699e-09] [ 3.89989537e-10 1.15884162e-09 5.32814699e-09] [-3.89989537e-10 1.15884162e-09 5.32814699e-09] [ 3.89989537e-10 -1.15884162e-09 5.32814699e-09] [-1.33990309e-09 1.43179067e-10 -2.96443992e-09] [ 1.33990309e-09 -1.43179067e-10 -2.96443992e-09] [-1.33990309e-09 -1.43179067e-10 -2.96443992e-09] [ 1.33990309e-09 1.43179067e-10 -2.96443992e-09] [-2.58902179e-09 -7.40036874e-10 7.84120879e-10] [ 2.58902179e-09 7.40036874e-10 7.84120879e-10] [-2.58902179e-09 7.40036874e-10 7.84120879e-10] [ 2.58902179e-09 -7.40036874e-10 7.84120879e-10] [ 5.10689439e-09 -2.49372577e-09 -8.45560227e-09] [-5.10689439e-09 2.49372577e-09 -8.45560227e-09] [ 5.10689439e-09 2.49372577e-09 -8.45560227e-09] [-5.10689439e-09 -2.49372577e-09 -8.45560227e-09] [-2.89073524e-09 -1.04739513e-10 -1.11776000e-09] [ 2.89073524e-09 1.04739513e-10 -1.11776000e-09] [-2.89073524e-09 1.04739513e-10 -1.11776000e-09] [ 2.89073524e-09 -1.04739513e-10 -1.11776000e-09] [ 3.39171924e-09 2.20649716e-09 -2.04413181e-09] [-3.39171924e-09 -2.20649716e-09 -2.04413181e-09] [ 3.39171924e-09 -2.20649716e-09 -2.04413181e-09] [-3.39171924e-09 2.20649716e-09 -2.04413181e-09] [ 1.79675728e-09 5.84199622e-10 6.97922977e-10] [-1.79675728e-09 -5.84199622e-10 6.97922977e-10] [ 1.79675728e-09 -5.84199622e-10 6.97922977e-10] [-1.79675728e-09 5.84199622e-10 6.97922977e-10]] stress = [-1.46263173e-10 -4.72292622e-11 -1.61504091e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.732807980387763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0