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 10:12:56 -36.910461 2.062498 BFGS: 1 10:12:56 -37.831602 1.712523 BFGS: 2 10:12:56 -39.041192 1.546348 BFGS: 3 10:12:56 -39.694151 1.214480 BFGS: 4 10:12:57 -39.986902 0.771893 BFGS: 5 10:12:57 -40.123031 0.751568 BFGS: 6 10:12:57 -40.312954 0.829812 BFGS: 7 10:12:57 -40.467882 0.864820 BFGS: 8 10:12:58 -40.592951 0.843762 BFGS: 9 10:12:58 -40.708115 0.818031 BFGS: 10 10:12:58 -40.815526 0.804854 BFGS: 11 10:12:59 -40.926017 0.796634 BFGS: 12 10:12:59 -41.039306 0.790803 BFGS: 13 10:12:59 -41.154463 0.786574 BFGS: 14 10:12:59 -41.270670 0.783538 BFGS: 15 10:13:00 -41.387240 0.795979 BFGS: 16 10:13:00 -41.503598 0.806936 BFGS: 17 10:13:00 -41.619258 0.814910 BFGS: 18 10:13:01 -41.733816 0.820385 BFGS: 19 10:13:01 -41.846943 0.823866 BFGS: 20 10:13:01 -41.958348 0.825237 BFGS: 21 10:13:01 -42.067934 0.824473 BFGS: 22 10:13:02 -42.175456 0.822155 BFGS: 23 10:13:02 -42.280850 0.818499 BFGS: 24 10:13:02 -42.384110 0.813725 BFGS: 25 10:13:03 -42.485281 0.808040 BFGS: 26 10:13:03 -42.584460 0.801606 BFGS: 27 10:13:03 -42.681779 0.794597 BFGS: 28 10:13:04 -42.777375 0.794388 BFGS: 29 10:13:04 -42.871474 0.798717 BFGS: 30 10:13:04 -42.964318 0.803409 BFGS: 31 10:13:04 -43.056031 0.808449 BFGS: 32 10:13:05 -43.146746 0.813799 BFGS: 33 10:13:05 -43.236571 0.819424 BFGS: 34 10:13:06 -43.325582 0.825279 BFGS: 35 10:13:06 -43.413823 0.831321 BFGS: 36 10:13:06 -43.501309 0.837498 BFGS: 37 10:13:07 -43.588020 0.843760 BFGS: 38 10:13:07 -43.673913 0.850049 BFGS: 39 10:13:07 -43.758924 0.856308 BFGS: 40 10:13:08 -43.842971 0.862478 BFGS: 41 10:13:08 -43.925966 0.868497 BFGS: 42 10:13:08 -44.007819 0.874304 BFGS: 43 10:13:09 -44.088443 0.879838 BFGS: 44 10:13:09 -44.167778 0.885120 BFGS: 45 10:13:09 -44.245684 0.890065 BFGS: 46 10:13:10 -44.322184 0.894707 BFGS: 47 10:13:10 -44.397215 0.898844 BFGS: 48 10:13:10 -44.470840 0.902422 BFGS: 49 10:13:10 -44.543083 0.905127 BFGS: 50 10:13:11 -44.614028 0.907065 BFGS: 51 10:13:11 -44.683720 0.908332 BFGS: 52 10:13:11 -44.752212 0.908904 BFGS: 53 10:13:11 -44.819591 0.908754 BFGS: 54 10:13:12 -44.885958 0.907862 BFGS: 55 10:13:12 -44.951420 0.906211 BFGS: 56 10:13:12 -45.016083 0.903785 BFGS: 57 10:13:12 -45.080063 0.900581 BFGS: 58 10:13:13 -45.143479 0.896594 BFGS: 59 10:13:13 -45.206431 0.891618 BFGS: 60 10:13:13 -45.269024 0.885596 BFGS: 61 10:13:13 -45.331375 0.878425 BFGS: 62 10:13:14 -45.393682 0.870473 BFGS: 63 10:13:14 -45.455904 0.861783 BFGS: 64 10:13:14 -45.518101 0.852375 BFGS: 65 10:13:14 -45.580329 0.842275 BFGS: 66 10:13:15 -45.642640 0.831515 BFGS: 67 10:13:15 -45.705077 0.820133 BFGS: 68 10:13:15 -45.767671 0.808169 BFGS: 69 10:13:15 -45.830442 0.795669 BFGS: 70 10:13:16 -45.893396 0.782681 BFGS: 71 10:13:16 -45.956528 0.769257 BFGS: 72 10:13:16 -46.019817 0.755453 BFGS: 73 10:13:17 -46.083229 0.741325 BFGS: 74 10:13:17 -46.146718 0.726932 BFGS: 75 10:13:17 -46.210223 0.712333 BFGS: 76 10:13:18 -46.273669 0.697590 BFGS: 77 10:13:18 -46.336971 0.682761 BFGS: 78 10:13:18 -46.400030 0.667905 BFGS: 79 10:13:19 -46.462742 0.653079 BFGS: 80 10:13:19 -46.524945 0.643708 BFGS: 81 10:13:19 -46.586554 0.637809 BFGS: 82 10:13:19 -46.647563 0.630823 BFGS: 83 10:13:20 -46.707773 0.622614 BFGS: 84 10:13:20 -46.767013 0.613244 BFGS: 85 10:13:20 -46.825168 0.602470 BFGS: 86 10:13:20 -46.882163 0.590678 BFGS: 87 10:13:21 -46.937893 0.578043 BFGS: 88 10:13:21 -46.992226 0.564517 BFGS: 89 10:13:21 -47.045075 0.550227 BFGS: 90 10:13:22 -47.096362 0.535278 BFGS: 91 10:13:22 -47.146030 0.519778 BFGS: 92 10:13:22 -47.194034 0.503834 BFGS: 93 10:13:23 -47.240349 0.487546 BFGS: 94 10:13:23 -47.284964 0.471011 BFGS: 95 10:13:23 -47.327882 0.454317 BFGS: 96 10:13:23 -47.369122 0.439749 BFGS: 97 10:13:24 -47.408709 0.430908 BFGS: 98 10:13:24 -47.446672 0.422236 BFGS: 99 10:13:25 -47.483079 0.413985 BFGS: 100 10:13:25 -47.517971 0.406133 BFGS: 101 10:13:25 -47.551410 0.398649 BFGS: 102 10:13:25 -47.583464 0.391498 BFGS: 103 10:13:26 -47.614205 0.384642 BFGS: 104 10:13:26 -47.643709 0.378043 BFGS: 105 10:13:27 -47.672048 0.371663 BFGS: 106 10:13:27 -47.699295 0.365465 BFGS: 107 10:13:27 -47.725520 0.359458 BFGS: 108 10:13:27 -47.750802 0.353603 BFGS: 109 10:13:28 -47.775199 0.347855 BFGS: 110 10:13:28 -47.798760 0.342202 BFGS: 111 10:13:28 -47.821533 0.336634 BFGS: 112 10:13:28 -47.843558 0.331145 BFGS: 113 10:13:29 -47.864874 0.325731 BFGS: 114 10:13:29 -47.885512 0.320386 BFGS: 115 10:13:29 -47.905504 0.315108 BFGS: 116 10:13:30 -47.924877 0.309892 BFGS: 117 10:13:30 -47.943654 0.304735 BFGS: 118 10:13:30 -47.961859 0.299634 BFGS: 119 10:13:31 -47.979512 0.294587 BFGS: 120 10:13:31 -47.996632 0.289591 BFGS: 121 10:13:31 -48.013235 0.284643 BFGS: 122 10:13:31 -48.029336 0.279741 BFGS: 123 10:13:32 -48.044951 0.274882 BFGS: 124 10:13:32 -48.060092 0.270066 BFGS: 125 10:13:32 -48.074771 0.265290 BFGS: 126 10:13:33 -48.088998 0.260552 BFGS: 127 10:13:33 -48.102785 0.255851 BFGS: 128 10:13:33 -48.116139 0.251185 BFGS: 129 10:13:33 -48.129070 0.246554 BFGS: 130 10:13:34 -48.141585 0.241954 BFGS: 131 10:13:34 -48.153691 0.237386 BFGS: 132 10:13:34 -48.165395 0.232848 BFGS: 133 10:13:34 -48.176702 0.228338 BFGS: 134 10:13:35 -48.187618 0.223856 BFGS: 135 10:13:35 -48.198147 0.219401 BFGS: 136 10:13:35 -48.208294 0.215031 BFGS: 137 10:13:36 -48.218063 0.210715 BFGS: 138 10:13:36 -48.227456 0.206425 BFGS: 139 10:13:36 -48.236477 0.202161 BFGS: 140 10:13:36 -48.245127 0.197921 BFGS: 141 10:13:37 -48.253411 0.193809 BFGS: 142 10:13:37 -48.261405 0.190710 BFGS: 143 10:13:37 -48.269167 0.187800 BFGS: 144 10:13:37 -48.276718 0.184912 BFGS: 145 10:13:38 -48.284070 0.182043 BFGS: 146 10:13:38 -48.291230 0.179194 BFGS: 147 10:13:38 -48.298249 0.177014 BFGS: 148 10:13:39 -48.305161 0.174870 BFGS: 149 10:13:39 -48.311977 0.172753 BFGS: 150 10:13:39 -48.318703 0.170659 BFGS: 151 10:13:39 -48.325343 0.168589 BFGS: 152 10:13:40 -48.331898 0.166539 BFGS: 153 10:13:40 -48.338370 0.164508 BFGS: 154 10:13:40 -48.344757 0.162495 BFGS: 155 10:13:40 -48.351058 0.160497 BFGS: 156 10:13:41 -48.357269 0.158513 BFGS: 157 10:13:41 -48.363388 0.156541 BFGS: 158 10:13:41 -48.369410 0.154580 BFGS: 159 10:13:42 -48.375331 0.152627 BFGS: 160 10:13:42 -48.381142 0.150842 BFGS: 161 10:13:42 -48.386835 0.149092 BFGS: 162 10:13:43 -48.392401 0.154192 BFGS: 163 10:13:43 -48.397835 0.159975 BFGS: 164 10:13:43 -48.403130 0.165729 BFGS: 165 10:13:44 -48.408279 0.171457 BFGS: 166 10:13:44 -48.413275 0.177172 BFGS: 167 10:13:44 -48.418117 0.182845 BFGS: 168 10:13:44 -48.422806 0.188476 BFGS: 169 10:13:45 -48.427340 0.194081 BFGS: 170 10:13:45 -48.431716 0.199645 BFGS: 171 10:13:45 -48.435944 0.205114 BFGS: 172 10:13:46 -48.440027 0.210510 BFGS: 173 10:13:46 -48.443982 0.215794 BFGS: 174 10:13:46 -48.447816 0.220996 BFGS: 175 10:13:47 -48.451540 0.226102 BFGS: 176 10:13:47 -48.455175 0.231092 BFGS: 177 10:13:47 -48.458741 0.235943 BFGS: 178 10:13:47 -48.462270 0.240634 BFGS: 179 10:13:48 -48.465799 0.245138 BFGS: 180 10:13:48 -48.469371 0.249430 BFGS: 181 10:13:48 -48.473039 0.253479 BFGS: 182 10:13:48 -48.476861 0.257257 BFGS: 183 10:13:49 -48.480901 0.260734 BFGS: 184 10:13:49 -48.485229 0.263878 BFGS: 185 10:13:49 -48.489915 0.266661 BFGS: 186 10:13:49 -48.495031 0.269056 BFGS: 187 10:13:49 -48.500647 0.271037 BFGS: 188 10:13:50 -48.506831 0.272579 BFGS: 189 10:13:50 -48.513647 0.273661 BFGS: 190 10:13:50 -48.521157 0.274261 BFGS: 191 10:13:50 -48.529416 0.274360 BFGS: 192 10:13:50 -48.538477 0.273940 BFGS: 193 10:13:50 -48.548387 0.272984 BFGS: 194 10:13:51 -48.559187 0.271473 BFGS: 195 10:13:51 -48.570912 0.269393 BFGS: 196 10:13:51 -48.583591 0.266727 BFGS: 197 10:13:51 -48.597246 0.263462 BFGS: 198 10:13:51 -48.611889 0.259586 BFGS: 199 10:13:52 -48.627522 0.255088 BFGS: 200 10:13:52 -48.644136 0.249962 BFGS: 201 10:13:52 -48.661711 0.244203 BFGS: 202 10:13:52 -48.680208 0.237827 BFGS: 203 10:13:52 -48.699715 0.230736 BFGS: 204 10:13:52 -48.720444 0.222732 BFGS: 205 10:13:53 -48.741738 0.213857 BFGS: 206 10:13:53 -48.762228 0.204779 BFGS: 207 10:13:53 -48.782068 0.211523 BFGS: 208 10:13:53 -48.801363 0.218527 BFGS: 209 10:13:53 -48.820191 0.224566 BFGS: 210 10:13:54 -48.838610 0.229667 BFGS: 211 10:13:54 -48.856664 0.233866 BFGS: 212 10:13:54 -48.874389 0.237194 BFGS: 213 10:13:54 -48.891813 0.239682 BFGS: 214 10:13:54 -48.908960 0.241355 BFGS: 215 10:13:55 -48.925845 0.242235 BFGS: 216 10:13:55 -48.942483 0.242340 BFGS: 217 10:13:55 -48.958883 0.241683 BFGS: 218 10:13:55 -48.975050 0.240271 BFGS: 219 10:13:55 -48.990987 0.238108 BFGS: 220 10:13:56 -49.006694 0.235192 BFGS: 221 10:13:56 -49.022165 0.237259 BFGS: 222 10:13:56 -49.037394 0.239390 BFGS: 223 10:13:56 -49.052363 0.240771 BFGS: 224 10:13:56 -49.067064 0.241384 BFGS: 225 10:13:56 -49.081480 0.241179 BFGS: 226 10:13:57 -49.095587 0.240106 BFGS: 227 10:13:57 -49.109362 0.238107 BFGS: 228 10:13:57 -49.122773 0.235114 BFGS: 229 10:13:57 -49.135785 0.231043 BFGS: 230 10:13:57 -49.148358 0.225790 BFGS: 231 10:13:57 -49.160446 0.219222 BFGS: 232 10:13:58 -49.171993 0.211168 BFGS: 233 10:13:58 -49.182937 0.201397 BFGS: 234 10:13:58 -49.193205 0.189582 BFGS: 235 10:13:58 -49.202708 0.175241 BFGS: 236 10:13:58 -49.211343 0.157590 BFGS: 237 10:13:58 -49.218981 0.135170 BFGS: 238 10:13:59 -49.225457 0.104531 BFGS: 239 10:13:59 -49.229843 0.068120 BFGS: 240 10:13:59 -49.232805 0.051047 BFGS: 241 10:13:59 -49.237420 0.050770 BFGS: 242 10:13:59 -49.240118 0.062736 BFGS: 243 10:13:59 -49.241894 0.072001 BFGS: 244 10:14:00 -49.243087 0.076129 BFGS: 245 10:14:00 -49.243964 0.073319 BFGS: 246 10:14:00 -49.246575 0.059343 BFGS: 247 10:14:00 -49.248912 0.048099 BFGS: 248 10:14:00 -49.250964 0.047290 BFGS: 249 10:14:01 -49.252780 0.050837 BFGS: 250 10:14:01 -49.254354 0.052906 BFGS: 251 10:14:01 -49.255715 0.054273 BFGS: 252 10:14:01 -49.256915 0.055288 BFGS: 253 10:14:01 -49.258015 0.056059 BFGS: 254 10:14:01 -49.259067 0.056572 BFGS: 255 10:14:02 -49.260115 0.056770 BFGS: 256 10:14:02 -49.261186 0.056585 BFGS: 257 10:14:02 -49.262299 0.055964 BFGS: 258 10:14:02 -49.263465 0.054866 BFGS: 259 10:14:03 -49.264687 0.053265 BFGS: 260 10:14:03 -49.265962 0.051148 BFGS: 261 10:14:03 -49.267288 0.048505 BFGS: 262 10:14:03 -49.268654 0.045333 BFGS: 263 10:14:03 -49.270049 0.041629 BFGS: 264 10:14:04 -49.271460 0.037390 BFGS: 265 10:14:04 -49.272868 0.035815 BFGS: 266 10:14:04 -49.274252 0.036522 BFGS: 267 10:14:04 -49.275586 0.037090 BFGS: 268 10:14:04 -49.276841 0.037482 BFGS: 269 10:14:04 -49.277978 0.037636 BFGS: 270 10:14:05 -49.278953 0.037423 BFGS: 271 10:14:05 -49.279703 0.036480 BFGS: 272 10:14:05 -49.280057 0.034965 BFGS: 273 10:14:05 -49.280496 0.032112 BFGS: 274 10:14:05 -49.281138 0.026528 BFGS: 275 10:14:05 -49.281689 0.025383 BFGS: 276 10:14:06 -49.282211 0.024563 BFGS: 277 10:14:06 -49.282793 0.026975 BFGS: 278 10:14:06 -49.283297 0.024014 BFGS: 279 10:14:06 -49.283613 0.019553 BFGS: 280 10:14:06 -49.283829 0.014172 BFGS: 281 10:14:06 -49.283941 0.007493 BFGS: 282 10:14:07 -49.283957 0.004911 BFGS: 283 10:14:07 -49.283969 0.002536 BFGS: 284 10:14:07 -49.283977 0.001053 BFGS: 285 10:14:07 -49.283979 0.000260 BFGS: 286 10:14:07 -49.283979 0.000105 BFGS: 287 10:14:07 -49.283979 0.000094 BFGS: 288 10:14:08 -49.283979 0.000061 BFGS: 289 10:14:08 -49.283979 0.000018 BFGS: 290 10:14:08 -49.283979 0.000002 BFGS: 291 10:14:08 -49.283979 0.000000 BFGS: 292 10:14:08 -49.283979 0.000000 BFGS: 293 10:14:08 -49.283979 0.000000 BFGS: 294 10:14:09 -49.283979 0.000000 Minimization converged after 294 steps. Maximum force component: 2.100696594356862e-09 eV/Angstrom Maximum stress component: 1.7236591872433806e-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 1.15779755e-32 0.00000000e+00] [1.00000000e+00 6.38084753e-01 0.00000000e+00] [3.61915247e-01 3.61915247e-01 0.00000000e+00] [3.61915247e-01 7.67528714e-33 3.85151310e-34] [1.00000000e+00 3.61915247e-01 0.00000000e+00] [6.38084753e-01 6.38084753e-01 0.00000000e+00] [6.10238128e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.10238128e-01 5.00000000e-01] [3.89761872e-01 3.89761872e-01 5.00000000e-01] [3.89761872e-01 0.00000000e+00 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 1.97219173e-35] [5.77937526e-01 1.55875052e-01 4.07617207e-35] [8.44124948e-01 4.22062474e-01 0.00000000e+00] [4.22062474e-01 5.77937526e-01 0.00000000e+00] [4.22062474e-01 8.44124948e-01 2.36752680e-36] [1.55875052e-01 5.77937526e-01 1.21668544e-35] [7.89972814e-01 2.10027186e-01 1.69644049e-35] [7.89972814e-01 5.79945627e-01 0.00000000e+00] [4.20054373e-01 2.10027186e-01 0.00000000e+00] [2.10027186e-01 7.89972814e-01 0.00000000e+00] [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([[13.675941064445528, -2.1675467490097822e-17, -9.53432769915004e-37], [-6.837970532222764, 11.843712382468626, 8.773474834698662e-37], [-7.988680764330689e-37, 1.7603603072350216e-36, 5.230353451067615]]) forces = [[-9.46691136e-10 1.50355756e-27 -1.20342290e-30] [ 4.73345568e-10 -8.19858573e-10 6.87670226e-31] [ 4.73345568e-10 8.19858573e-10 -5.26685995e-48] [ 9.46691136e-10 -1.50433615e-27 1.03150534e-30] [-4.73345568e-10 8.19858573e-10 6.07327190e-47] [-4.73345568e-10 -8.19858573e-10 3.43835113e-31] [ 1.22962725e-10 -1.95082482e-28 -8.57247711e-48] [-6.14813626e-11 1.06488844e-10 -3.43835113e-31] [-6.14813626e-11 -1.06488844e-10 -6.87670226e-31] [-1.22962725e-10 1.94741851e-28 1.03150534e-30] [ 6.14813626e-11 -1.06488844e-10 -3.43835113e-31] [ 6.14813626e-11 1.06488844e-10 -3.43835113e-31] [-5.10787530e-11 2.94903318e-11 6.87670226e-31] [-2.87478623e-27 -5.89806635e-11 -2.06301068e-30] [ 5.10787530e-11 2.94903318e-11 -1.37534045e-30] [ 5.10787530e-11 -2.94903318e-11 1.71917557e-30] [-3.58756231e-27 5.89806635e-11 -2.75068091e-30] [-5.10787530e-11 -2.94903318e-11 -4.12602136e-30] [-1.81925662e-09 1.05034830e-09 -4.12602136e-30] [ 2.54061627e-26 -2.10069659e-09 2.40684579e-30] [ 1.81925662e-09 1.05034830e-09 1.37534045e-30] [ 1.81925662e-09 -1.05034830e-09 2.75068091e-30] [-8.54816782e-26 2.10069659e-09 -2.06301068e-30] [-1.81925662e-09 -1.05034830e-09 -3.43835113e-30] [ 4.15456080e-12 -8.22925739e-10 -1.23566345e-09] [ 7.10597315e-10 4.15060824e-10 -1.23566345e-09] [-7.14751875e-10 4.07864914e-10 -1.23566345e-09] [-4.15456080e-12 8.22925739e-10 -1.23566345e-09] [-7.10597315e-10 -4.15060824e-10 -1.23566345e-09] [ 7.14751875e-10 -4.07864914e-10 -1.23566345e-09] [-7.14751875e-10 -4.07864914e-10 1.23566345e-09] [ 4.15456080e-12 8.22925739e-10 1.23566345e-09] [ 7.10597315e-10 -4.15060824e-10 1.23566345e-09] [ 7.14751875e-10 4.07864914e-10 1.23566345e-09] [-4.15456080e-12 -8.22925739e-10 1.23566345e-09] [-7.10597315e-10 4.15060824e-10 1.23566345e-09]] stress = [ 1.72365919e-11 1.72365919e-11 -6.36621253e-12 -4.86135864e-48 2.43982796e-48 3.93154791e-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