element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 17:36:31 -36.910461 2.062498 BFGS: 1 17:36:31 -37.831602 1.712523 BFGS: 2 17:36:31 -39.041192 1.546348 BFGS: 3 17:36:32 -39.694151 1.214480 BFGS: 4 17:36:32 -39.986902 0.771893 BFGS: 5 17:36:32 -40.123031 0.751568 BFGS: 6 17:36:33 -40.312954 0.829812 BFGS: 7 17:36:33 -40.467882 0.864820 BFGS: 8 17:36:34 -40.592951 0.843762 BFGS: 9 17:36:35 -40.708115 0.818031 BFGS: 10 17:36:35 -40.815526 0.804854 BFGS: 11 17:36:35 -40.926017 0.796634 BFGS: 12 17:36:35 -41.039306 0.790803 BFGS: 13 17:36:35 -41.154463 0.786574 BFGS: 14 17:36:35 -41.270670 0.783538 BFGS: 15 17:36:36 -41.387240 0.795979 BFGS: 16 17:36:36 -41.503598 0.806936 BFGS: 17 17:36:37 -41.619258 0.814910 BFGS: 18 17:36:37 -41.733816 0.820385 BFGS: 19 17:36:38 -41.846943 0.823866 BFGS: 20 17:36:38 -41.958348 0.825237 BFGS: 21 17:36:38 -42.067934 0.824473 BFGS: 22 17:36:39 -42.175456 0.822155 BFGS: 23 17:36:39 -42.280850 0.818499 BFGS: 24 17:36:39 -42.384110 0.813725 BFGS: 25 17:36:39 -42.485281 0.808040 BFGS: 26 17:36:39 -42.584460 0.801606 BFGS: 27 17:36:39 -42.681779 0.794597 BFGS: 28 17:36:40 -42.777375 0.794388 BFGS: 29 17:36:40 -42.871474 0.798717 BFGS: 30 17:36:40 -42.964318 0.803409 BFGS: 31 17:36:40 -43.056031 0.808449 BFGS: 32 17:36:40 -43.146746 0.813799 BFGS: 33 17:36:41 -43.236571 0.819424 BFGS: 34 17:36:41 -43.325582 0.825279 BFGS: 35 17:36:41 -43.413823 0.831321 BFGS: 36 17:36:41 -43.501309 0.837498 BFGS: 37 17:36:41 -43.588020 0.843760 BFGS: 38 17:36:41 -43.673913 0.850049 BFGS: 39 17:36:41 -43.758924 0.856308 BFGS: 40 17:36:43 -43.842971 0.862478 BFGS: 41 17:36:44 -43.925966 0.868497 BFGS: 42 17:36:45 -44.007819 0.874304 BFGS: 43 17:36:46 -44.088443 0.879838 BFGS: 44 17:36:46 -44.167778 0.885120 BFGS: 45 17:36:47 -44.245684 0.890065 BFGS: 46 17:36:47 -44.322184 0.894707 BFGS: 47 17:36:47 -44.397215 0.898844 BFGS: 48 17:36:47 -44.470840 0.902422 BFGS: 49 17:36:48 -44.543083 0.905127 BFGS: 50 17:36:48 -44.614028 0.907065 BFGS: 51 17:36:48 -44.683720 0.908332 BFGS: 52 17:36:49 -44.752212 0.908904 BFGS: 53 17:36:50 -44.819591 0.908754 BFGS: 54 17:36:50 -44.885958 0.907862 BFGS: 55 17:36:51 -44.951420 0.906211 BFGS: 56 17:36:51 -45.016083 0.903785 BFGS: 57 17:36:51 -45.080063 0.900581 BFGS: 58 17:36:52 -45.143479 0.896594 BFGS: 59 17:36:52 -45.206431 0.891618 BFGS: 60 17:36:53 -45.269024 0.885596 BFGS: 61 17:36:54 -45.331375 0.878425 BFGS: 62 17:36:54 -45.393682 0.870473 BFGS: 63 17:36:56 -45.455904 0.861783 BFGS: 64 17:36:57 -45.518101 0.852375 BFGS: 65 17:36:58 -45.580329 0.842275 BFGS: 66 17:37:00 -45.642640 0.831515 BFGS: 67 17:37:00 -45.705077 0.820133 BFGS: 68 17:37:01 -45.767671 0.808169 BFGS: 69 17:37:02 -45.830442 0.795669 BFGS: 70 17:37:02 -45.893396 0.782681 BFGS: 71 17:37:04 -45.956528 0.769257 BFGS: 72 17:37:04 -46.019817 0.755453 BFGS: 73 17:37:04 -46.083229 0.741325 BFGS: 74 17:37:05 -46.146718 0.726932 BFGS: 75 17:37:06 -46.210223 0.712333 BFGS: 76 17:37:06 -46.273669 0.697590 BFGS: 77 17:37:07 -46.336971 0.682761 BFGS: 78 17:37:08 -46.400030 0.667905 BFGS: 79 17:37:09 -46.462742 0.653079 BFGS: 80 17:37:10 -46.524945 0.643708 BFGS: 81 17:37:11 -46.586554 0.637809 BFGS: 82 17:37:12 -46.647563 0.630823 BFGS: 83 17:37:12 -46.707773 0.622614 BFGS: 84 17:37:13 -46.767013 0.613244 BFGS: 85 17:37:13 -46.825168 0.602470 BFGS: 86 17:37:14 -46.882163 0.590678 BFGS: 87 17:37:14 -46.937893 0.578043 BFGS: 88 17:37:15 -46.992226 0.564517 BFGS: 89 17:37:16 -47.045075 0.550227 BFGS: 90 17:37:16 -47.096362 0.535278 BFGS: 91 17:37:16 -47.146030 0.519778 BFGS: 92 17:37:16 -47.194034 0.503834 BFGS: 93 17:37:16 -47.240349 0.487546 BFGS: 94 17:37:17 -47.284964 0.471011 BFGS: 95 17:37:17 -47.327882 0.454317 BFGS: 96 17:37:18 -47.369122 0.439749 BFGS: 97 17:37:18 -47.408709 0.430908 BFGS: 98 17:37:18 -47.446672 0.422236 BFGS: 99 17:37:19 -47.483079 0.413985 BFGS: 100 17:37:19 -47.517971 0.406133 BFGS: 101 17:37:20 -47.551410 0.398649 BFGS: 102 17:37:21 -47.583464 0.391498 BFGS: 103 17:37:22 -47.614205 0.384642 BFGS: 104 17:37:22 -47.643709 0.378043 BFGS: 105 17:37:23 -47.672048 0.371663 BFGS: 106 17:37:24 -47.699295 0.365465 BFGS: 107 17:37:24 -47.725520 0.359458 BFGS: 108 17:37:25 -47.750802 0.353603 BFGS: 109 17:37:25 -47.775199 0.347855 BFGS: 110 17:37:25 -47.798760 0.342202 BFGS: 111 17:37:25 -47.821533 0.336634 BFGS: 112 17:37:25 -47.843558 0.331145 BFGS: 113 17:37:26 -47.864874 0.325731 BFGS: 114 17:37:26 -47.885512 0.320386 BFGS: 115 17:37:26 -47.905504 0.315108 BFGS: 116 17:37:26 -47.924877 0.309892 BFGS: 117 17:37:26 -47.943654 0.304735 BFGS: 118 17:37:27 -47.961859 0.299634 BFGS: 119 17:37:27 -47.979512 0.294587 BFGS: 120 17:37:27 -47.996632 0.289591 BFGS: 121 17:37:27 -48.013235 0.284643 BFGS: 122 17:37:27 -48.029336 0.279741 BFGS: 123 17:37:28 -48.044951 0.274882 BFGS: 124 17:37:28 -48.060092 0.270066 BFGS: 125 17:37:28 -48.074771 0.265290 BFGS: 126 17:37:28 -48.088998 0.260552 BFGS: 127 17:37:28 -48.102785 0.255851 BFGS: 128 17:37:29 -48.116139 0.251185 BFGS: 129 17:37:29 -48.129070 0.246554 BFGS: 130 17:37:29 -48.141585 0.241954 BFGS: 131 17:37:29 -48.153691 0.237386 BFGS: 132 17:37:30 -48.165395 0.232848 BFGS: 133 17:37:30 -48.176702 0.228338 BFGS: 134 17:37:30 -48.187618 0.223856 BFGS: 135 17:37:30 -48.198147 0.219401 BFGS: 136 17:37:30 -48.208294 0.215031 BFGS: 137 17:37:30 -48.218063 0.210715 BFGS: 138 17:37:31 -48.227456 0.206425 BFGS: 139 17:37:31 -48.236477 0.202161 BFGS: 140 17:37:31 -48.245127 0.197921 BFGS: 141 17:37:31 -48.253411 0.193809 BFGS: 142 17:37:31 -48.261405 0.190710 BFGS: 143 17:37:31 -48.269167 0.187800 BFGS: 144 17:37:31 -48.276718 0.184912 BFGS: 145 17:37:31 -48.284070 0.182043 BFGS: 146 17:37:32 -48.291230 0.179194 BFGS: 147 17:37:32 -48.298249 0.177014 BFGS: 148 17:37:33 -48.305161 0.174870 BFGS: 149 17:37:33 -48.311977 0.172753 BFGS: 150 17:37:33 -48.318703 0.170659 BFGS: 151 17:37:33 -48.325343 0.168589 BFGS: 152 17:37:33 -48.331898 0.166539 BFGS: 153 17:37:33 -48.338370 0.164508 BFGS: 154 17:37:33 -48.344757 0.162495 BFGS: 155 17:37:33 -48.351058 0.160497 BFGS: 156 17:37:33 -48.357269 0.158513 BFGS: 157 17:37:33 -48.363388 0.156541 BFGS: 158 17:37:33 -48.369410 0.154580 BFGS: 159 17:37:34 -48.375331 0.152627 BFGS: 160 17:37:34 -48.381142 0.150842 BFGS: 161 17:37:34 -48.386835 0.149092 BFGS: 162 17:37:34 -48.392401 0.154192 BFGS: 163 17:37:34 -48.397835 0.159975 BFGS: 164 17:37:34 -48.403130 0.165729 BFGS: 165 17:37:34 -48.408279 0.171457 BFGS: 166 17:37:34 -48.413275 0.177172 BFGS: 167 17:37:34 -48.418117 0.182845 BFGS: 168 17:37:34 -48.422806 0.188476 BFGS: 169 17:37:34 -48.427340 0.194081 BFGS: 170 17:37:34 -48.431716 0.199645 BFGS: 171 17:37:35 -48.435944 0.205114 BFGS: 172 17:37:35 -48.440027 0.210510 BFGS: 173 17:37:35 -48.443982 0.215794 BFGS: 174 17:37:35 -48.447816 0.220996 BFGS: 175 17:37:35 -48.451540 0.226102 BFGS: 176 17:37:36 -48.455175 0.231092 BFGS: 177 17:37:36 -48.458741 0.235943 BFGS: 178 17:37:37 -48.462270 0.240634 BFGS: 179 17:37:37 -48.465799 0.245138 BFGS: 180 17:37:37 -48.469371 0.249430 BFGS: 181 17:37:38 -48.473039 0.253479 BFGS: 182 17:37:38 -48.476861 0.257257 BFGS: 183 17:37:38 -48.480901 0.260734 BFGS: 184 17:37:39 -48.485229 0.263878 BFGS: 185 17:37:39 -48.489915 0.266661 BFGS: 186 17:37:40 -48.495031 0.269056 BFGS: 187 17:37:40 -48.500647 0.271037 BFGS: 188 17:37:41 -48.506831 0.272579 BFGS: 189 17:37:41 -48.513647 0.273661 BFGS: 190 17:37:41 -48.521157 0.274261 BFGS: 191 17:37:42 -48.529416 0.274360 BFGS: 192 17:37:42 -48.538477 0.273940 BFGS: 193 17:37:43 -48.548387 0.272984 BFGS: 194 17:37:43 -48.559187 0.271473 BFGS: 195 17:37:44 -48.570912 0.269393 BFGS: 196 17:37:44 -48.583591 0.266727 BFGS: 197 17:37:44 -48.597246 0.263462 BFGS: 198 17:37:44 -48.611889 0.259586 BFGS: 199 17:37:45 -48.627522 0.255088 BFGS: 200 17:37:45 -48.644136 0.249962 BFGS: 201 17:37:45 -48.661711 0.244203 BFGS: 202 17:37:45 -48.680208 0.237827 BFGS: 203 17:37:45 -48.699715 0.230736 BFGS: 204 17:37:45 -48.720444 0.222732 BFGS: 205 17:37:45 -48.741738 0.213857 BFGS: 206 17:37:45 -48.762228 0.204779 BFGS: 207 17:37:46 -48.782068 0.211523 BFGS: 208 17:37:46 -48.801363 0.218527 BFGS: 209 17:37:46 -48.820191 0.224566 BFGS: 210 17:37:46 -48.838610 0.229667 BFGS: 211 17:37:46 -48.856664 0.233866 BFGS: 212 17:37:47 -48.874389 0.237194 BFGS: 213 17:37:47 -48.891813 0.239682 BFGS: 214 17:37:47 -48.908960 0.241355 BFGS: 215 17:37:48 -48.925845 0.242235 BFGS: 216 17:37:48 -48.942483 0.242340 BFGS: 217 17:37:49 -48.958883 0.241683 BFGS: 218 17:37:49 -48.975050 0.240271 BFGS: 219 17:37:50 -48.990987 0.238108 BFGS: 220 17:37:50 -49.006694 0.235192 BFGS: 221 17:37:51 -49.022165 0.237259 BFGS: 222 17:37:51 -49.037394 0.239390 BFGS: 223 17:37:51 -49.052363 0.240771 BFGS: 224 17:37:51 -49.067064 0.241384 BFGS: 225 17:37:52 -49.081480 0.241179 BFGS: 226 17:37:52 -49.095587 0.240106 BFGS: 227 17:37:52 -49.109362 0.238107 BFGS: 228 17:37:53 -49.122773 0.235114 BFGS: 229 17:37:53 -49.135785 0.231043 BFGS: 230 17:37:53 -49.148358 0.225790 BFGS: 231 17:37:53 -49.160446 0.219222 BFGS: 232 17:37:54 -49.171993 0.211168 BFGS: 233 17:37:54 -49.182937 0.201397 BFGS: 234 17:37:55 -49.193205 0.189582 BFGS: 235 17:37:55 -49.202708 0.175241 BFGS: 236 17:37:55 -49.211343 0.157590 BFGS: 237 17:37:56 -49.218981 0.135170 BFGS: 238 17:37:56 -49.225457 0.104531 BFGS: 239 17:37:56 -49.229843 0.068120 BFGS: 240 17:37:57 -49.232805 0.051047 BFGS: 241 17:37:57 -49.237420 0.050770 BFGS: 242 17:37:57 -49.240118 0.062736 BFGS: 243 17:37:58 -49.241894 0.072001 BFGS: 244 17:37:58 -49.243087 0.076129 BFGS: 245 17:37:59 -49.243964 0.073319 BFGS: 246 17:37:59 -49.246575 0.059343 BFGS: 247 17:38:00 -49.248912 0.048099 BFGS: 248 17:38:01 -49.250964 0.047290 BFGS: 249 17:38:01 -49.252780 0.050837 BFGS: 250 17:38:02 -49.254354 0.052906 BFGS: 251 17:38:03 -49.255715 0.054273 BFGS: 252 17:38:03 -49.256915 0.055288 BFGS: 253 17:38:04 -49.258015 0.056059 BFGS: 254 17:38:05 -49.259067 0.056572 BFGS: 255 17:38:05 -49.260115 0.056770 BFGS: 256 17:38:06 -49.261186 0.056585 BFGS: 257 17:38:06 -49.262299 0.055964 BFGS: 258 17:38:07 -49.263465 0.054866 BFGS: 259 17:38:07 -49.264687 0.053265 BFGS: 260 17:38:07 -49.265962 0.051148 BFGS: 261 17:38:08 -49.267288 0.048505 BFGS: 262 17:38:08 -49.268654 0.045333 BFGS: 263 17:38:08 -49.270049 0.041629 BFGS: 264 17:38:09 -49.271460 0.037390 BFGS: 265 17:38:09 -49.272868 0.035815 BFGS: 266 17:38:10 -49.274252 0.036522 BFGS: 267 17:38:10 -49.275586 0.037090 BFGS: 268 17:38:10 -49.276841 0.037482 BFGS: 269 17:38:11 -49.277978 0.037636 BFGS: 270 17:38:11 -49.278953 0.037423 BFGS: 271 17:38:11 -49.279703 0.036480 BFGS: 272 17:38:11 -49.280057 0.034965 BFGS: 273 17:38:12 -49.280496 0.032112 BFGS: 274 17:38:12 -49.281138 0.026528 BFGS: 275 17:38:12 -49.281689 0.025383 BFGS: 276 17:38:12 -49.282211 0.024563 BFGS: 277 17:38:13 -49.282793 0.026975 BFGS: 278 17:38:13 -49.283297 0.024014 BFGS: 279 17:38:13 -49.283613 0.019553 BFGS: 280 17:38:13 -49.283829 0.014172 BFGS: 281 17:38:13 -49.283941 0.007493 BFGS: 282 17:38:14 -49.283957 0.004911 BFGS: 283 17:38:14 -49.283969 0.002536 BFGS: 284 17:38:14 -49.283977 0.001053 BFGS: 285 17:38:14 -49.283979 0.000260 BFGS: 286 17:38:14 -49.283979 0.000105 BFGS: 287 17:38:14 -49.283979 0.000094 BFGS: 288 17:38:15 -49.283979 0.000061 BFGS: 289 17:38:15 -49.283979 0.000018 BFGS: 290 17:38:15 -49.283979 0.000002 BFGS: 291 17:38:15 -49.283979 0.000000 BFGS: 292 17:38:15 -49.283979 0.000000 BFGS: 293 17:38:16 -49.283979 0.000000 BFGS: 294 17:38:16 -49.283979 0.000000 Minimization converged after 294 steps. Maximum force component: 2.100713755774135e-09 eV/Angstrom Maximum stress component: 1.7236832150982634e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.38084753e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.38084753e-01 8.85916808e-35] [3.61915247e-01 3.61915247e-01 0.00000000e+00] [3.61915247e-01 1.44399470e-32 0.00000000e+00] [1.00000000e+00 3.61915247e-01 0.00000000e+00] [6.38084753e-01 6.38084753e-01 7.85464382e-35] [6.10238128e-01 1.14806050e-32 5.00000000e-01] [1.00000000e+00 6.10238128e-01 5.00000000e-01] [3.89761872e-01 3.89761872e-01 5.00000000e-01] [3.89761872e-01 2.06194003e-32 5.00000000e-01] [1.00000000e+00 3.89761872e-01 5.00000000e-01] [6.10238128e-01 6.10238128e-01 5.00000000e-01] [5.77937526e-01 4.22062474e-01 0.00000000e+00] [5.77937526e-01 1.55875052e-01 0.00000000e+00] [8.44124948e-01 4.22062474e-01 7.19733000e-35] [4.22062474e-01 5.77937526e-01 4.37134342e-35] [4.22062474e-01 8.44124948e-01 1.10959389e-35] [1.55875052e-01 5.77937526e-01 0.00000000e+00] [7.89972814e-01 2.10027186e-01 3.51524669e-35] [7.89972814e-01 5.79945627e-01 7.63664334e-36] [4.20054373e-01 2.10027186e-01 0.00000000e+00] [2.10027186e-01 7.89972814e-01 1.22426665e-35] [2.10027186e-01 4.20054373e-01 0.00000000e+00] [5.79945627e-01 7.89972814e-01 0.00000000e+00] [1.20102271e-01 6.66553506e-01 7.23784665e-02] [3.33446494e-01 4.53548765e-01 7.23784665e-02] [5.46451235e-01 8.79897729e-01 7.23784665e-02] [8.79897729e-01 3.33446494e-01 7.23784665e-02] [6.66553506e-01 5.46451235e-01 7.23784665e-02] [4.53548765e-01 1.20102271e-01 7.23784665e-02] [6.66553506e-01 1.20102271e-01 9.27621534e-01] [4.53548765e-01 3.33446494e-01 9.27621534e-01] [8.79897729e-01 5.46451235e-01 9.27621534e-01] [3.33446494e-01 8.79897729e-01 9.27621534e-01] [5.46451235e-01 6.66553506e-01 9.27621534e-01] [1.20102271e-01 4.53548765e-01 9.27621534e-01]] cellpar = Cell([[13.67594106444553, 5.5542350910060015e-18, -6.1177668388414256e-37], [-6.837970532222765, 11.843712382468631, 1.1324383665119535e-36], [2.124814909609977e-36, -4.658814174039845e-36, 5.230353451067615]]) forces = [[-9.46713442e-10 -3.75147429e-28 2.57876335e-30] [ 4.73356721e-10 -8.19877891e-10 -1.37534045e-30] [ 4.73356721e-10 8.19877891e-10 -1.37534045e-30] [ 9.46713442e-10 3.72033082e-28 -4.23500809e-47] [-4.73356721e-10 8.19877891e-10 3.43835113e-31] [-4.73356721e-10 -8.19877891e-10 -3.60426688e-47] [ 1.22960719e-10 4.98409396e-29 -8.59587783e-32] [-6.14803596e-11 1.06487106e-10 1.71917557e-31] [-6.14803596e-11 -1.06487106e-10 -4.68128187e-48] [-1.22960719e-10 -4.96462929e-29 5.50049906e-48] [ 6.14803596e-11 -1.06487106e-10 -1.01817809e-47] [ 6.14803596e-11 1.06487106e-10 -2.14896946e-32] [-5.10777279e-11 2.94897399e-11 4.34293290e-48] [-9.29659471e-27 -5.89794799e-11 2.75068091e-30] [ 5.10777279e-11 2.94897399e-11 -5.37242364e-32] [ 5.10777279e-11 -2.94897399e-11 -4.34293290e-48] [ 9.29659471e-27 5.89794799e-11 6.87670226e-31] [-5.10777279e-11 -2.94897399e-11 -1.37534045e-30] [-1.81927148e-09 1.05035688e-09 -5.15752670e-31] [ 3.96721169e-25 -2.10071376e-09 -6.87670226e-31] [ 1.81927148e-09 1.05035688e-09 -6.87670226e-31] [ 1.81927148e-09 -1.05035688e-09 -6.87670226e-31] [-4.32063786e-26 2.10071376e-09 -6.87670226e-31] [-1.81927148e-09 -1.05035688e-09 -6.87670226e-31] [ 4.12978486e-12 -8.22911195e-10 -1.23566569e-09] [ 7.10597108e-10 4.15032096e-10 -1.23566569e-09] [-7.14726892e-10 4.07879099e-10 -1.23566569e-09] [-4.12978486e-12 8.22911195e-10 -1.23566569e-09] [-7.10597108e-10 -4.15032096e-10 -1.23566569e-09] [ 7.14726892e-10 -4.07879099e-10 -1.23566569e-09] [-7.14726892e-10 -4.07879099e-10 1.23566569e-09] [ 4.12978486e-12 8.22911195e-10 1.23566569e-09] [ 7.10597108e-10 -4.15032096e-10 1.23566569e-09] [ 7.14726892e-10 4.07879099e-10 1.23566569e-09] [-4.12978486e-12 -8.22911195e-10 1.23566569e-09] [-7.10597108e-10 4.15032096e-10 1.23566569e-09]] stress = [ 1.72368322e-11 1.72368322e-11 -6.36621114e-12 -7.95905600e-34 4.59516313e-34 -4.20954337e-27] energy per atom = -1.3689994298416952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0