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 11:25:00 -36.910461 2.0625 BFGS: 1 11:25:01 -37.831602 1.7125 BFGS: 2 11:25:01 -39.041192 1.5463 BFGS: 3 11:25:01 -39.694151 1.2145 BFGS: 4 11:25:01 -39.986902 0.7719 BFGS: 5 11:25:01 -40.123031 0.7516 BFGS: 6 11:25:01 -40.312954 0.8298 BFGS: 7 11:25:01 -40.467882 0.8648 BFGS: 8 11:25:01 -40.592951 0.8438 BFGS: 9 11:25:01 -40.708115 0.8180 BFGS: 10 11:25:02 -40.815526 0.8049 BFGS: 11 11:25:02 -40.926017 0.7966 BFGS: 12 11:25:02 -41.039306 0.7908 BFGS: 13 11:25:02 -41.154463 0.7866 BFGS: 14 11:25:02 -41.270670 0.7835 BFGS: 15 11:25:02 -41.387240 0.7960 BFGS: 16 11:25:02 -41.503598 0.8069 BFGS: 17 11:25:02 -41.619258 0.8149 BFGS: 18 11:25:02 -41.733816 0.8204 BFGS: 19 11:25:02 -41.846943 0.8239 BFGS: 20 11:25:03 -41.958348 0.8252 BFGS: 21 11:25:03 -42.067934 0.8245 BFGS: 22 11:25:03 -42.175456 0.8222 BFGS: 23 11:25:03 -42.280850 0.8185 BFGS: 24 11:25:03 -42.384110 0.8137 BFGS: 25 11:25:03 -42.485281 0.8080 BFGS: 26 11:25:03 -42.584460 0.8016 BFGS: 27 11:25:03 -42.681779 0.7946 BFGS: 28 11:25:03 -42.777375 0.7944 BFGS: 29 11:25:03 -42.871474 0.7987 BFGS: 30 11:25:03 -42.964318 0.8034 BFGS: 31 11:25:04 -43.056031 0.8084 BFGS: 32 11:25:04 -43.146746 0.8138 BFGS: 33 11:25:04 -43.236571 0.8194 BFGS: 34 11:25:04 -43.325582 0.8253 BFGS: 35 11:25:04 -43.413823 0.8313 BFGS: 36 11:25:04 -43.501309 0.8375 BFGS: 37 11:25:04 -43.588020 0.8438 BFGS: 38 11:25:04 -43.673913 0.8500 BFGS: 39 11:25:04 -43.758924 0.8563 BFGS: 40 11:25:04 -43.842971 0.8625 BFGS: 41 11:25:04 -43.925966 0.8685 BFGS: 42 11:25:05 -44.007819 0.8743 BFGS: 43 11:25:05 -44.088443 0.8798 BFGS: 44 11:25:05 -44.167778 0.8851 BFGS: 45 11:25:05 -44.245684 0.8901 BFGS: 46 11:25:05 -44.322184 0.8947 BFGS: 47 11:25:05 -44.397215 0.8988 BFGS: 48 11:25:05 -44.470840 0.9024 BFGS: 49 11:25:05 -44.543083 0.9051 BFGS: 50 11:25:05 -44.614028 0.9071 BFGS: 51 11:25:05 -44.683720 0.9083 BFGS: 52 11:25:06 -44.752212 0.9089 BFGS: 53 11:25:06 -44.819591 0.9088 BFGS: 54 11:25:06 -44.885958 0.9079 BFGS: 55 11:25:06 -44.951420 0.9062 BFGS: 56 11:25:06 -45.016083 0.9038 BFGS: 57 11:25:06 -45.080063 0.9006 BFGS: 58 11:25:06 -45.143479 0.8966 BFGS: 59 11:25:06 -45.206431 0.8916 BFGS: 60 11:25:06 -45.269024 0.8856 BFGS: 61 11:25:07 -45.331375 0.8784 BFGS: 62 11:25:07 -45.393682 0.8705 BFGS: 63 11:25:07 -45.455904 0.8618 BFGS: 64 11:25:07 -45.518101 0.8524 BFGS: 65 11:25:07 -45.580329 0.8423 BFGS: 66 11:25:07 -45.642640 0.8315 BFGS: 67 11:25:07 -45.705077 0.8201 BFGS: 68 11:25:07 -45.767671 0.8082 BFGS: 69 11:25:07 -45.830442 0.7957 BFGS: 70 11:25:08 -45.893396 0.7827 BFGS: 71 11:25:08 -45.956528 0.7693 BFGS: 72 11:25:08 -46.019817 0.7555 BFGS: 73 11:25:08 -46.083229 0.7413 BFGS: 74 11:25:08 -46.146718 0.7269 BFGS: 75 11:25:08 -46.210223 0.7123 BFGS: 76 11:25:08 -46.273669 0.6976 BFGS: 77 11:25:08 -46.336971 0.6828 BFGS: 78 11:25:08 -46.400030 0.6679 BFGS: 79 11:25:09 -46.462742 0.6531 BFGS: 80 11:25:09 -46.524945 0.6437 BFGS: 81 11:25:09 -46.586554 0.6378 BFGS: 82 11:25:09 -46.647563 0.6308 BFGS: 83 11:25:09 -46.707773 0.6226 BFGS: 84 11:25:09 -46.767013 0.6132 BFGS: 85 11:25:10 -46.825168 0.6025 BFGS: 86 11:25:10 -46.882163 0.5907 BFGS: 87 11:25:10 -46.937893 0.5780 BFGS: 88 11:25:10 -46.992226 0.5645 BFGS: 89 11:25:10 -47.045075 0.5502 BFGS: 90 11:25:10 -47.096362 0.5353 BFGS: 91 11:25:10 -47.146030 0.5198 BFGS: 92 11:25:10 -47.194034 0.5038 BFGS: 93 11:25:10 -47.240349 0.4875 BFGS: 94 11:25:10 -47.284964 0.4710 BFGS: 95 11:25:10 -47.327882 0.4543 BFGS: 96 11:25:10 -47.369122 0.4397 BFGS: 97 11:25:10 -47.408709 0.4309 BFGS: 98 11:25:11 -47.446672 0.4222 BFGS: 99 11:25:11 -47.483079 0.4140 BFGS: 100 11:25:11 -47.517971 0.4061 BFGS: 101 11:25:11 -47.551410 0.3986 BFGS: 102 11:25:11 -47.583464 0.3915 BFGS: 103 11:25:11 -47.614205 0.3846 BFGS: 104 11:25:11 -47.643709 0.3780 BFGS: 105 11:25:11 -47.672048 0.3717 BFGS: 106 11:25:11 -47.699295 0.3655 BFGS: 107 11:25:11 -47.725520 0.3595 BFGS: 108 11:25:12 -47.750802 0.3536 BFGS: 109 11:25:12 -47.775199 0.3479 BFGS: 110 11:25:12 -47.798760 0.3422 BFGS: 111 11:25:12 -47.821533 0.3366 BFGS: 112 11:25:12 -47.843558 0.3311 BFGS: 113 11:25:12 -47.864874 0.3257 BFGS: 114 11:25:12 -47.885512 0.3204 BFGS: 115 11:25:12 -47.905504 0.3151 BFGS: 116 11:25:12 -47.924877 0.3099 BFGS: 117 11:25:13 -47.943654 0.3047 BFGS: 118 11:25:13 -47.961859 0.2996 BFGS: 119 11:25:13 -47.979512 0.2946 BFGS: 120 11:25:13 -47.996632 0.2896 BFGS: 121 11:25:13 -48.013235 0.2846 BFGS: 122 11:25:13 -48.029336 0.2797 BFGS: 123 11:25:13 -48.044951 0.2749 BFGS: 124 11:25:13 -48.060092 0.2701 BFGS: 125 11:25:13 -48.074771 0.2653 BFGS: 126 11:25:13 -48.088998 0.2606 BFGS: 127 11:25:14 -48.102785 0.2559 BFGS: 128 11:25:14 -48.116139 0.2512 BFGS: 129 11:25:14 -48.129070 0.2466 BFGS: 130 11:25:14 -48.141585 0.2420 BFGS: 131 11:25:14 -48.153691 0.2374 BFGS: 132 11:25:14 -48.165395 0.2328 BFGS: 133 11:25:14 -48.176702 0.2283 BFGS: 134 11:25:14 -48.187618 0.2239 BFGS: 135 11:25:15 -48.198147 0.2194 BFGS: 136 11:25:15 -48.208294 0.2150 BFGS: 137 11:25:15 -48.218063 0.2107 BFGS: 138 11:25:15 -48.227456 0.2064 BFGS: 139 11:25:15 -48.236477 0.2022 BFGS: 140 11:25:15 -48.245127 0.1979 BFGS: 141 11:25:15 -48.253411 0.1938 BFGS: 142 11:25:15 -48.261405 0.1907 BFGS: 143 11:25:15 -48.269167 0.1878 BFGS: 144 11:25:16 -48.276718 0.1849 BFGS: 145 11:25:16 -48.284070 0.1820 BFGS: 146 11:25:16 -48.291230 0.1792 BFGS: 147 11:25:16 -48.298249 0.1770 BFGS: 148 11:25:16 -48.305161 0.1749 BFGS: 149 11:25:16 -48.311977 0.1728 BFGS: 150 11:25:16 -48.318703 0.1707 BFGS: 151 11:25:16 -48.325343 0.1686 BFGS: 152 11:25:17 -48.331898 0.1665 BFGS: 153 11:25:17 -48.338370 0.1645 BFGS: 154 11:25:17 -48.344757 0.1625 BFGS: 155 11:25:17 -48.351058 0.1605 BFGS: 156 11:25:17 -48.357269 0.1585 BFGS: 157 11:25:17 -48.363388 0.1565 BFGS: 158 11:25:17 -48.369410 0.1546 BFGS: 159 11:25:17 -48.375331 0.1526 BFGS: 160 11:25:17 -48.381142 0.1508 BFGS: 161 11:25:17 -48.386835 0.1491 BFGS: 162 11:25:17 -48.392401 0.1542 BFGS: 163 11:25:18 -48.397835 0.1600 BFGS: 164 11:25:18 -48.403130 0.1657 BFGS: 165 11:25:18 -48.408279 0.1715 BFGS: 166 11:25:18 -48.413275 0.1772 BFGS: 167 11:25:18 -48.418117 0.1828 BFGS: 168 11:25:18 -48.422806 0.1885 BFGS: 169 11:25:18 -48.427340 0.1941 BFGS: 170 11:25:18 -48.431716 0.1996 BFGS: 171 11:25:18 -48.435944 0.2051 BFGS: 172 11:25:19 -48.440027 0.2105 BFGS: 173 11:25:19 -48.443982 0.2158 BFGS: 174 11:25:19 -48.447816 0.2210 BFGS: 175 11:25:19 -48.451540 0.2261 BFGS: 176 11:25:19 -48.455175 0.2311 BFGS: 177 11:25:19 -48.458741 0.2359 BFGS: 178 11:25:19 -48.462270 0.2406 BFGS: 179 11:25:19 -48.465799 0.2451 BFGS: 180 11:25:19 -48.469371 0.2494 BFGS: 181 11:25:19 -48.473039 0.2535 BFGS: 182 11:25:19 -48.476861 0.2573 BFGS: 183 11:25:19 -48.480901 0.2607 BFGS: 184 11:25:19 -48.485229 0.2639 BFGS: 185 11:25:20 -48.489915 0.2667 BFGS: 186 11:25:20 -48.495031 0.2691 BFGS: 187 11:25:20 -48.500647 0.2710 BFGS: 188 11:25:20 -48.506831 0.2726 BFGS: 189 11:25:20 -48.513647 0.2737 BFGS: 190 11:25:20 -48.521157 0.2743 BFGS: 191 11:25:20 -48.529416 0.2744 BFGS: 192 11:25:20 -48.538477 0.2739 BFGS: 193 11:25:20 -48.548387 0.2730 BFGS: 194 11:25:20 -48.559187 0.2715 BFGS: 195 11:25:20 -48.570912 0.2694 BFGS: 196 11:25:20 -48.583591 0.2667 BFGS: 197 11:25:21 -48.597246 0.2635 BFGS: 198 11:25:21 -48.611889 0.2596 BFGS: 199 11:25:21 -48.627522 0.2551 BFGS: 200 11:25:21 -48.644136 0.2500 BFGS: 201 11:25:21 -48.661711 0.2442 BFGS: 202 11:25:21 -48.680208 0.2378 BFGS: 203 11:25:22 -48.699715 0.2307 BFGS: 204 11:25:22 -48.720444 0.2227 BFGS: 205 11:25:22 -48.741738 0.2139 BFGS: 206 11:25:22 -48.762228 0.2048 BFGS: 207 11:25:22 -48.782068 0.2115 BFGS: 208 11:25:22 -48.801363 0.2185 BFGS: 209 11:25:22 -48.820191 0.2246 BFGS: 210 11:25:22 -48.838610 0.2297 BFGS: 211 11:25:22 -48.856664 0.2339 BFGS: 212 11:25:22 -48.874389 0.2372 BFGS: 213 11:25:23 -48.891813 0.2397 BFGS: 214 11:25:23 -48.908960 0.2414 BFGS: 215 11:25:23 -48.925845 0.2422 BFGS: 216 11:25:23 -48.942483 0.2423 BFGS: 217 11:25:23 -48.958883 0.2417 BFGS: 218 11:25:23 -48.975050 0.2403 BFGS: 219 11:25:23 -48.990987 0.2381 BFGS: 220 11:25:23 -49.006694 0.2352 BFGS: 221 11:25:23 -49.022165 0.2373 BFGS: 222 11:25:23 -49.037394 0.2394 BFGS: 223 11:25:23 -49.052363 0.2408 BFGS: 224 11:25:24 -49.067064 0.2414 BFGS: 225 11:25:24 -49.081480 0.2412 BFGS: 226 11:25:24 -49.095587 0.2401 BFGS: 227 11:25:24 -49.109362 0.2381 BFGS: 228 11:25:24 -49.122773 0.2351 BFGS: 229 11:25:24 -49.135785 0.2310 BFGS: 230 11:25:24 -49.148358 0.2258 BFGS: 231 11:25:25 -49.160446 0.2192 BFGS: 232 11:25:25 -49.171993 0.2112 BFGS: 233 11:25:25 -49.182937 0.2014 BFGS: 234 11:25:25 -49.193205 0.1896 BFGS: 235 11:25:25 -49.202708 0.1752 BFGS: 236 11:25:25 -49.211343 0.1576 BFGS: 237 11:25:25 -49.218981 0.1352 BFGS: 238 11:25:25 -49.225457 0.1045 BFGS: 239 11:25:25 -49.229843 0.0681 BFGS: 240 11:25:25 -49.232805 0.0510 BFGS: 241 11:25:25 -49.237420 0.0508 BFGS: 242 11:25:26 -49.240118 0.0627 BFGS: 243 11:25:26 -49.241894 0.0720 BFGS: 244 11:25:26 -49.243087 0.0761 BFGS: 245 11:25:26 -49.243964 0.0733 BFGS: 246 11:25:26 -49.246575 0.0593 BFGS: 247 11:25:26 -49.248912 0.0481 BFGS: 248 11:25:26 -49.250964 0.0473 BFGS: 249 11:25:26 -49.252780 0.0508 BFGS: 250 11:25:27 -49.254354 0.0529 BFGS: 251 11:25:27 -49.255715 0.0543 BFGS: 252 11:25:27 -49.256915 0.0553 BFGS: 253 11:25:27 -49.258015 0.0561 BFGS: 254 11:25:27 -49.259067 0.0566 BFGS: 255 11:25:27 -49.260115 0.0568 BFGS: 256 11:25:27 -49.261186 0.0566 BFGS: 257 11:25:27 -49.262299 0.0560 BFGS: 258 11:25:27 -49.263465 0.0549 BFGS: 259 11:25:28 -49.264687 0.0533 BFGS: 260 11:25:28 -49.265962 0.0511 BFGS: 261 11:25:28 -49.267288 0.0485 BFGS: 262 11:25:28 -49.268654 0.0453 BFGS: 263 11:25:28 -49.270049 0.0416 BFGS: 264 11:25:28 -49.271460 0.0374 BFGS: 265 11:25:28 -49.272868 0.0358 BFGS: 266 11:25:28 -49.274252 0.0365 BFGS: 267 11:25:28 -49.275586 0.0371 BFGS: 268 11:25:28 -49.276841 0.0375 BFGS: 269 11:25:28 -49.277978 0.0376 BFGS: 270 11:25:29 -49.278953 0.0374 BFGS: 271 11:25:29 -49.279703 0.0365 BFGS: 272 11:25:29 -49.280057 0.0350 BFGS: 273 11:25:29 -49.280496 0.0321 BFGS: 274 11:25:29 -49.281138 0.0265 BFGS: 275 11:25:29 -49.281689 0.0254 BFGS: 276 11:25:29 -49.282211 0.0246 BFGS: 277 11:25:29 -49.282793 0.0270 BFGS: 278 11:25:29 -49.283297 0.0240 BFGS: 279 11:25:30 -49.283613 0.0196 BFGS: 280 11:25:30 -49.283829 0.0142 BFGS: 281 11:25:30 -49.283941 0.0075 BFGS: 282 11:25:30 -49.283957 0.0049 BFGS: 283 11:25:30 -49.283969 0.0025 BFGS: 284 11:25:30 -49.283977 0.0011 BFGS: 285 11:25:30 -49.283979 0.0003 BFGS: 286 11:25:30 -49.283979 0.0001 BFGS: 287 11:25:30 -49.283979 0.0001 BFGS: 288 11:25:30 -49.283979 0.0001 BFGS: 289 11:25:30 -49.283979 0.0000 BFGS: 290 11:25:30 -49.283979 0.0000 BFGS: 291 11:25:30 -49.283979 0.0000 BFGS: 292 11:25:30 -49.283979 0.0000 BFGS: 293 11:25:30 -49.283979 0.0000 BFGS: 294 11:25:30 -49.283979 0.0000 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