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 16:43:46 -183.826316 0.8666 BFGS: 1 16:43:46 -183.936156 0.7389 BFGS: 2 16:43:46 -184.221296 0.2685 BFGS: 3 16:43:46 -184.285447 0.2502 BFGS: 4 16:43:46 -184.300403 0.2605 BFGS: 5 16:43:46 -184.378397 0.2868 BFGS: 6 16:43:46 -184.445290 0.3417 BFGS: 7 16:43:46 -184.519358 0.3593 BFGS: 8 16:43:46 -184.598654 0.4574 BFGS: 9 16:43:46 -184.680360 0.5759 BFGS: 10 16:43:46 -184.769890 0.6335 BFGS: 11 16:43:46 -184.860120 0.6679 BFGS: 12 16:43:46 -184.939291 0.7082 BFGS: 13 16:43:46 -184.588768 3.1304 BFGS: 14 16:43:46 -185.187241 0.5516 BFGS: 15 16:43:46 -185.231259 0.4971 BFGS: 16 16:43:46 -185.362880 0.3576 BFGS: 17 16:43:46 -185.383977 0.3424 BFGS: 18 16:43:46 -185.383691 1.4889 BFGS: 19 16:43:46 -185.463886 0.4397 BFGS: 20 16:43:46 -185.509051 0.3788 BFGS: 21 16:43:46 -185.589045 0.4408 BFGS: 22 16:43:46 -185.631628 0.4861 BFGS: 23 16:43:46 -185.669641 0.4926 BFGS: 24 16:43:46 -185.736957 0.4656 BFGS: 25 16:43:46 -185.803711 0.4041 BFGS: 26 16:43:46 -185.854220 0.3443 BFGS: 27 16:43:46 -185.879866 0.3565 BFGS: 28 16:43:46 -185.893191 0.3564 BFGS: 29 16:43:46 -185.950321 0.3704 BFGS: 30 16:43:46 -185.985083 0.3774 BFGS: 31 16:43:46 -186.016380 0.4023 BFGS: 32 16:43:46 -186.045069 0.4359 BFGS: 33 16:43:46 -186.071206 0.4270 BFGS: 34 16:43:46 -186.101795 0.4356 BFGS: 35 16:43:46 -186.128832 0.4555 BFGS: 36 16:43:46 -186.157290 0.4708 BFGS: 37 16:43:46 -186.188809 0.4769 BFGS: 38 16:43:46 -186.229837 0.4670 BFGS: 39 16:43:46 -186.283317 0.3535 BFGS: 40 16:43:46 -186.332416 0.4462 BFGS: 41 16:43:46 -186.384636 0.5214 BFGS: 42 16:43:46 -186.440398 0.5453 BFGS: 43 16:43:46 -186.498998 0.5289 BFGS: 44 16:43:46 -186.559803 0.4766 BFGS: 45 16:43:46 -186.620312 0.3908 BFGS: 46 16:43:46 -186.681626 0.4121 BFGS: 47 16:43:46 -186.744261 0.4340 BFGS: 48 16:43:46 -186.799683 0.4385 BFGS: 49 16:43:46 -186.858461 0.4060 BFGS: 50 16:43:46 -186.946473 0.4326 BFGS: 51 16:43:46 -186.980143 0.2948 BFGS: 52 16:43:46 -186.966214 1.0109 BFGS: 53 16:43:46 -186.907136 0.7202 BFGS: 54 16:43:46 -187.021535 0.2123 BFGS: 55 16:43:46 -187.031652 0.1845 BFGS: 56 16:43:46 -187.063412 0.4062 BFGS: 57 16:43:46 -187.079833 0.1877 BFGS: 58 16:43:46 -187.101437 0.1650 BFGS: 59 16:43:46 -187.109473 0.1364 BFGS: 60 16:43:46 -187.118777 0.1319 BFGS: 61 16:43:46 -187.124727 0.1364 BFGS: 62 16:43:46 -187.129175 0.1316 BFGS: 63 16:43:46 -187.136495 0.1326 BFGS: 64 16:43:46 -187.139043 0.1875 BFGS: 65 16:43:46 -187.141382 0.1285 BFGS: 66 16:43:46 -187.144553 0.1253 BFGS: 67 16:43:46 -187.147132 0.1339 BFGS: 68 16:43:46 -187.154726 0.1761 BFGS: 69 16:43:46 -187.164979 0.1796 BFGS: 70 16:43:46 -187.176551 0.2404 BFGS: 71 16:43:46 -187.207090 0.3108 BFGS: 72 16:43:46 -187.257286 0.3553 BFGS: 73 16:43:46 -187.319798 0.3383 BFGS: 74 16:43:46 -187.374274 0.3053 BFGS: 75 16:43:46 -187.425600 0.3858 BFGS: 76 16:43:46 -187.461569 0.3950 BFGS: 77 16:43:46 -187.491429 0.3289 BFGS: 78 16:43:46 -187.514810 0.2544 BFGS: 79 16:43:46 -187.533586 0.2140 BFGS: 80 16:43:46 -187.550002 0.2024 BFGS: 81 16:43:46 -187.565458 0.1867 BFGS: 82 16:43:46 -187.581006 0.1877 BFGS: 83 16:43:46 -187.596030 0.2035 BFGS: 84 16:43:46 -187.610204 0.2190 BFGS: 85 16:43:46 -187.623520 0.2344 BFGS: 86 16:43:46 -187.635656 0.2500 BFGS: 87 16:43:46 -187.648709 0.2660 BFGS: 88 16:43:46 -187.660124 0.3568 BFGS: 89 16:43:46 -187.687561 0.2626 BFGS: 90 16:43:46 -187.710128 0.2565 BFGS: 91 16:43:47 -187.739416 0.3333 BFGS: 92 16:43:47 -187.773004 0.3466 BFGS: 93 16:43:47 -187.812217 0.3756 BFGS: 94 16:43:47 -187.846919 0.3772 BFGS: 95 16:43:47 -187.879007 0.3836 BFGS: 96 16:43:47 -187.910769 0.3952 BFGS: 97 16:43:47 -187.944318 0.4039 BFGS: 98 16:43:47 -187.979674 0.4072 BFGS: 99 16:43:47 -188.012461 0.4247 BFGS: 100 16:43:47 -188.048419 0.4380 BFGS: 101 16:43:47 -188.087168 0.4442 BFGS: 102 16:43:47 -188.131964 0.4390 BFGS: 103 16:43:47 -188.185018 0.4307 BFGS: 104 16:43:47 -188.246913 0.4227 BFGS: 105 16:43:47 -188.312374 0.3906 BFGS: 106 16:43:47 -188.357197 0.4304 BFGS: 107 16:43:47 -188.390889 0.4308 BFGS: 108 16:43:47 -188.467477 0.3514 BFGS: 109 16:43:47 -188.540014 0.2661 BFGS: 110 16:43:47 -188.588613 0.2819 BFGS: 111 16:43:47 -188.622056 0.2774 BFGS: 112 16:43:47 -188.666454 0.2502 BFGS: 113 16:43:47 -188.699074 0.2677 BFGS: 114 16:43:47 -188.741589 0.2214 BFGS: 115 16:43:47 -188.762568 0.2074 BFGS: 116 16:43:47 -188.771641 0.1718 BFGS: 117 16:43:47 -188.778301 0.1550 BFGS: 118 16:43:47 -188.793106 0.1477 BFGS: 119 16:43:47 -188.812504 0.1572 BFGS: 120 16:43:47 -188.826188 0.1539 BFGS: 121 16:43:47 -188.838198 0.1518 BFGS: 122 16:43:47 -188.848292 0.1665 BFGS: 123 16:43:47 -188.858163 0.1670 BFGS: 124 16:43:47 -188.868019 0.1313 BFGS: 125 16:43:47 -188.880793 0.1120 BFGS: 126 16:43:47 -188.890135 0.1155 BFGS: 127 16:43:47 -188.896093 0.1024 BFGS: 128 16:43:47 -188.900562 0.0844 BFGS: 129 16:43:47 -188.905183 0.0811 BFGS: 130 16:43:47 -188.909692 0.1071 BFGS: 131 16:43:47 -188.913865 0.1195 BFGS: 132 16:43:47 -188.917756 0.1175 BFGS: 133 16:43:47 -188.921650 0.1070 BFGS: 134 16:43:47 -188.925836 0.0914 BFGS: 135 16:43:47 -188.930327 0.0725 BFGS: 136 16:43:47 -188.934585 0.0832 BFGS: 137 16:43:47 -188.937273 0.0880 BFGS: 138 16:43:47 -188.939824 0.0882 BFGS: 139 16:43:47 -188.942643 0.1030 BFGS: 140 16:43:47 -188.945891 0.1070 BFGS: 141 16:43:47 -188.949387 0.0961 BFGS: 142 16:43:47 -188.952225 0.0739 BFGS: 143 16:43:47 -188.953854 0.0756 BFGS: 144 16:43:47 -188.954860 0.0764 BFGS: 145 16:43:47 -188.956023 0.0751 BFGS: 146 16:43:47 -188.957855 0.0722 BFGS: 147 16:43:47 -188.960174 0.0669 BFGS: 148 16:43:47 -188.962145 0.0627 BFGS: 149 16:43:47 -188.963291 0.0614 BFGS: 150 16:43:47 -188.964031 0.0622 BFGS: 151 16:43:47 -188.965008 0.0633 BFGS: 152 16:43:47 -188.966597 0.0638 BFGS: 153 16:43:47 -188.968649 0.0609 BFGS: 154 16:43:47 -188.971914 0.0533 BFGS: 155 16:43:47 -188.972545 0.0521 BFGS: 156 16:43:47 -188.974403 0.0515 BFGS: 157 16:43:47 -188.975673 0.0420 BFGS: 158 16:43:47 -188.976974 0.0379 BFGS: 159 16:43:47 -188.977679 0.0295 BFGS: 160 16:43:47 -188.977918 0.0299 BFGS: 161 16:43:47 -188.978145 0.0304 BFGS: 162 16:43:47 -188.978499 0.0302 BFGS: 163 16:43:47 -188.978930 0.0350 BFGS: 164 16:43:47 -188.979398 0.0405 BFGS: 165 16:43:47 -188.979949 0.0353 BFGS: 166 16:43:47 -188.980405 0.0312 BFGS: 167 16:43:47 -188.980637 0.0315 BFGS: 168 16:43:47 -188.981453 0.0372 BFGS: 169 16:43:47 -188.981777 0.0415 BFGS: 170 16:43:47 -188.982992 0.0415 BFGS: 171 16:43:47 -188.983733 0.0375 BFGS: 172 16:43:47 -188.984140 0.0326 BFGS: 173 16:43:47 -188.984604 0.0293 BFGS: 174 16:43:47 -188.985406 0.0256 BFGS: 175 16:43:47 -188.986551 0.0270 BFGS: 176 16:43:47 -188.987525 0.0291 BFGS: 177 16:43:47 -188.988030 0.0297 BFGS: 178 16:43:47 -188.988259 0.0293 BFGS: 179 16:43:47 -188.988567 0.0280 BFGS: 180 16:43:47 -188.989018 0.0266 BFGS: 181 16:43:47 -188.989529 0.0282 BFGS: 182 16:43:47 -188.989862 0.0268 BFGS: 183 16:43:47 -188.990040 0.0253 BFGS: 184 16:43:47 -188.990216 0.0251 BFGS: 185 16:43:47 -188.990509 0.0267 BFGS: 186 16:43:47 -188.990902 0.0311 BFGS: 187 16:43:47 -188.991253 0.0373 BFGS: 188 16:43:47 -188.991469 0.0424 BFGS: 189 16:43:47 -188.991642 0.0454 BFGS: 190 16:43:47 -188.991898 0.0472 BFGS: 191 16:43:47 -188.992265 0.0463 BFGS: 192 16:43:47 -188.992627 0.0418 BFGS: 193 16:43:47 -188.992871 0.0368 BFGS: 194 16:43:47 -188.993060 0.0331 BFGS: 195 16:43:47 -188.993328 0.0300 BFGS: 196 16:43:47 -188.993750 0.0269 BFGS: 197 16:43:47 -188.994212 0.0236 BFGS: 198 16:43:47 -188.994486 0.0230 BFGS: 199 16:43:47 -188.994583 0.0240 BFGS: 200 16:43:47 -188.994635 0.0252 BFGS: 201 16:43:47 -188.994704 0.0260 BFGS: 202 16:43:47 -188.994772 0.0256 BFGS: 203 16:43:48 -188.994810 0.0240 BFGS: 204 16:43:48 -188.994826 0.0228 BFGS: 205 16:43:48 -188.994838 0.0218 BFGS: 206 16:43:48 -188.994860 0.0206 BFGS: 207 16:43:48 -188.994891 0.0200 BFGS: 208 16:43:48 -188.994923 0.0196 BFGS: 209 16:43:48 -188.994941 0.0199 BFGS: 210 16:43:48 -188.994950 0.0204 BFGS: 211 16:43:48 -188.994957 0.0214 BFGS: 212 16:43:48 -188.994967 0.0228 BFGS: 213 16:43:48 -188.994977 0.0241 BFGS: 214 16:43:48 -188.994982 0.0246 BFGS: 215 16:43:48 -188.994985 0.0246 BFGS: 216 16:43:48 -188.994987 0.0244 BFGS: 217 16:43:48 -188.994990 0.0242 BFGS: 218 16:43:48 -188.994996 0.0239 BFGS: 219 16:43:48 -188.995008 0.0236 BFGS: 220 16:43:48 -188.995024 0.0236 BFGS: 221 16:43:48 -188.995033 0.0239 BFGS: 222 16:43:48 -188.995036 0.0241 BFGS: 223 16:43:48 -188.995037 0.0242 BFGS: 224 16:43:48 -188.995037 0.0243 BFGS: 225 16:43:48 -188.995037 0.0243 BFGS: 226 16:43:48 -188.995037 0.0243 BFGS: 227 16:43:48 -188.995037 0.0243 BFGS: 228 16:43:48 -188.995037 0.0243 BFGS: 229 16:43:48 -188.995037 0.0243 BFGS: 230 16:43:48 -188.995038 0.0242 BFGS: 231 16:43:48 -188.995038 0.0241 BFGS: 232 16:43:48 -188.995040 0.0240 BFGS: 233 16:43:48 -188.995045 0.0238 BFGS: 234 16:43:48 -188.995058 0.0234 BFGS: 235 16:43:48 -188.995092 0.0247 BFGS: 236 16:43:48 -188.995179 0.0266 BFGS: 237 16:43:48 -188.995392 0.0292 BFGS: 238 16:43:48 -188.995878 0.0399 BFGS: 239 16:43:48 -188.996822 0.0484 BFGS: 240 16:43:48 -188.998725 0.0494 BFGS: 241 16:43:48 -189.000549 0.0483 BFGS: 242 16:43:48 -189.003039 0.0672 BFGS: 243 16:43:48 -189.006241 0.0978 BFGS: 244 16:43:48 -189.007265 0.2250 BFGS: 245 16:43:48 -189.012637 0.2247 BFGS: 246 16:43:48 -189.018523 0.1829 BFGS: 247 16:43:48 -189.031595 0.1184 BFGS: 248 16:43:48 -189.047460 0.1632 BFGS: 249 16:43:48 -189.058395 0.1969 BFGS: 250 16:43:48 -189.065352 0.2082 BFGS: 251 16:43:48 -189.072669 0.2091 BFGS: 252 16:43:48 -189.080842 0.1893 BFGS: 253 16:43:48 -189.088921 0.1728 BFGS: 254 16:43:48 -189.097960 0.1428 BFGS: 255 16:43:48 -189.105475 0.1226 BFGS: 256 16:43:48 -189.114332 0.0851 BFGS: 257 16:43:48 -189.120349 0.0577 BFGS: 258 16:43:48 -189.126375 0.0393 BFGS: 259 16:43:48 -189.151599 0.2393 BFGS: 260 16:43:48 -189.223798 0.2821 BFGS: 261 16:43:48 -189.247027 0.4595 BFGS: 262 16:43:48 -189.266962 0.3509 BFGS: 263 16:43:48 -189.283868 0.1457 BFGS: 264 16:43:48 -189.298119 0.1097 BFGS: 265 16:43:48 -189.304562 0.1265 BFGS: 266 16:43:48 -189.308977 0.1131 BFGS: 267 16:43:48 -189.311235 0.0321 BFGS: 268 16:43:48 -189.311796 0.0179 BFGS: 269 16:43:48 -189.312116 0.0075 BFGS: 270 16:43:48 -189.312214 0.0057 BFGS: 271 16:43:48 -189.312251 0.0040 BFGS: 272 16:43:48 -189.312283 0.0036 BFGS: 273 16:43:48 -189.312302 0.0035 BFGS: 274 16:43:48 -189.312313 0.0033 BFGS: 275 16:43:48 -189.312317 0.0019 BFGS: 276 16:43:48 -189.312319 0.0008 BFGS: 277 16:43:48 -189.312319 0.0004 BFGS: 278 16:43:48 -189.312319 0.0002 BFGS: 279 16:43:48 -189.312319 0.0001 BFGS: 280 16:43:48 -189.312319 0.0001 BFGS: 281 16:43:48 -189.312319 0.0000 BFGS: 282 16:43:48 -189.312319 0.0000 BFGS: 283 16:43:48 -189.312319 0.0000 BFGS: 284 16:43:48 -189.312319 0.0000 BFGS: 285 16:43:48 -189.312319 0.0000 BFGS: 286 16:43:48 -189.312319 0.0000 BFGS: 287 16:43:48 -189.312319 0.0000 BFGS: 288 16:43:48 -189.312319 0.0000 BFGS: 289 16:43:48 -189.312319 0.0000 BFGS: 290 16:43:48 -189.312319 0.0000 BFGS: 291 16:43:48 -189.312319 0.0000 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