element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_fik_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2802', '0.45787309', '0.48190928', '0.11664651', '0.84097387', '0.15112788', '0.056886411', '0.86952041', '0.87299833'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.23190928 0. 0. ] [0.86664651 0.59097387 0.90112788] [0.80688641 0.61952041 0.62299833]] spacegroup = 126 cell = [[11.2802, 0, 0], [0, 11.2802, 0], [0, 0, 5.1649]] ========================================= Step Time Energy fmax BFGS: 0 15:11:42 -59.016165 2.080130 BFGS: 1 15:11:43 -60.218237 1.438655 BFGS: 2 15:11:44 -61.277467 0.640782 BFGS: 3 15:11:44 -61.417411 0.552102 BFGS: 4 15:11:44 -61.516108 0.405935 BFGS: 5 15:11:44 -61.613856 0.431885 BFGS: 6 15:11:44 -61.654447 0.431164 BFGS: 7 15:11:44 -61.704937 0.417889 BFGS: 8 15:11:44 -61.753862 0.408132 BFGS: 9 15:11:44 -61.815127 0.403732 BFGS: 10 15:11:44 -61.867865 0.405446 BFGS: 11 15:11:44 -61.910885 0.411162 BFGS: 12 15:11:44 -61.945501 0.417972 BFGS: 13 15:11:44 -61.975502 0.422622 BFGS: 14 15:11:44 -62.003490 0.423636 BFGS: 15 15:11:44 -62.031248 0.421143 BFGS: 16 15:11:44 -62.059895 0.415851 BFGS: 17 15:11:44 -62.089867 0.408779 BFGS: 18 15:11:44 -62.121023 0.400777 BFGS: 19 15:11:45 -62.152981 0.392242 BFGS: 20 15:11:45 -62.185385 0.383421 BFGS: 21 15:11:45 -62.217935 0.374547 BFGS: 22 15:11:45 -62.250450 0.365988 BFGS: 23 15:11:45 -62.282839 0.357420 BFGS: 24 15:11:45 -62.314870 0.348901 BFGS: 25 15:11:45 -62.346394 0.340467 BFGS: 26 15:11:45 -62.377313 0.332140 BFGS: 27 15:11:45 -62.407558 0.323933 BFGS: 28 15:11:45 -62.437083 0.315851 BFGS: 29 15:11:45 -62.465861 0.307899 BFGS: 30 15:11:45 -62.493873 0.300079 BFGS: 31 15:11:45 -62.521112 0.292390 BFGS: 32 15:11:46 -62.547579 0.284879 BFGS: 33 15:11:46 -62.573266 0.277539 BFGS: 34 15:11:46 -62.598178 0.270344 BFGS: 35 15:11:46 -62.622330 0.263298 BFGS: 36 15:11:46 -62.645715 0.256391 BFGS: 37 15:11:46 -62.668374 0.249614 BFGS: 38 15:11:46 -62.690335 0.242960 BFGS: 39 15:11:46 -62.711622 0.236484 BFGS: 40 15:11:46 -62.732258 0.230461 BFGS: 41 15:11:46 -62.752166 0.224583 BFGS: 42 15:11:46 -62.771434 0.218841 BFGS: 43 15:11:46 -62.790129 0.213356 BFGS: 44 15:11:46 -62.808260 0.208051 BFGS: 45 15:11:46 -62.825863 0.202866 BFGS: 46 15:11:46 -62.842982 0.197791 BFGS: 47 15:11:46 -62.859655 0.192822 BFGS: 48 15:11:47 -62.875911 0.187957 BFGS: 49 15:11:47 -62.891778 0.183195 BFGS: 50 15:11:47 -62.907283 0.178535 BFGS: 51 15:11:47 -62.922453 0.173979 BFGS: 52 15:11:47 -62.937316 0.169525 BFGS: 53 15:11:47 -62.951898 0.170307 BFGS: 54 15:11:47 -62.966229 0.176372 BFGS: 55 15:11:47 -62.980337 0.182338 BFGS: 56 15:11:47 -62.994248 0.188207 BFGS: 57 15:11:48 -63.007991 0.193980 BFGS: 58 15:11:48 -63.021590 0.199661 BFGS: 59 15:11:48 -63.035074 0.205250 BFGS: 60 15:11:48 -63.048465 0.210751 BFGS: 61 15:11:48 -63.061791 0.216164 BFGS: 62 15:11:48 -63.075070 0.221495 BFGS: 63 15:11:48 -63.088319 0.226740 BFGS: 64 15:11:48 -63.101566 0.231896 BFGS: 65 15:11:48 -63.114832 0.236968 BFGS: 66 15:11:48 -63.128138 0.241957 BFGS: 67 15:11:48 -63.141502 0.246868 BFGS: 68 15:11:48 -63.154944 0.251701 BFGS: 69 15:11:48 -63.168480 0.256406 BFGS: 70 15:11:48 -63.182111 0.260968 BFGS: 71 15:11:48 -63.195835 0.265457 BFGS: 72 15:11:48 -63.209677 0.269877 BFGS: 73 15:11:48 -63.223652 0.274228 BFGS: 74 15:11:49 -63.237773 0.278514 BFGS: 75 15:11:49 -63.252047 0.282734 BFGS: 76 15:11:49 -63.266481 0.286890 BFGS: 77 15:11:49 -63.281077 0.290982 BFGS: 78 15:11:49 -63.295836 0.295052 BFGS: 79 15:11:49 -63.310756 0.299131 BFGS: 80 15:11:49 -63.325843 0.303149 BFGS: 81 15:11:49 -63.341094 0.307105 BFGS: 82 15:11:49 -63.356508 0.310999 BFGS: 83 15:11:49 -63.372079 0.314832 BFGS: 84 15:11:49 -63.387802 0.318604 BFGS: 85 15:11:49 -63.403670 0.322315 BFGS: 86 15:11:49 -63.419676 0.325966 BFGS: 87 15:11:50 -63.435810 0.329557 BFGS: 88 15:11:50 -63.452062 0.333090 BFGS: 89 15:11:50 -63.468422 0.336565 BFGS: 90 15:11:50 -63.484877 0.339983 BFGS: 91 15:11:50 -63.501412 0.343347 BFGS: 92 15:11:50 -63.518007 0.346659 BFGS: 93 15:11:50 -63.534632 0.349925 BFGS: 94 15:11:51 -63.551306 0.353137 BFGS: 95 15:11:51 -63.568045 0.356291 BFGS: 96 15:11:51 -63.584862 0.359387 BFGS: 97 15:11:51 -63.601771 0.362424 BFGS: 98 15:11:51 -63.618781 0.365401 BFGS: 99 15:11:51 -63.635904 0.368317 BFGS: 100 15:11:51 -63.653148 0.371172 BFGS: 101 15:11:51 -63.670523 0.373964 BFGS: 102 15:11:51 -63.688036 0.376695 BFGS: 103 15:11:51 -63.705691 0.379359 BFGS: 104 15:11:51 -63.723500 0.381941 BFGS: 105 15:11:51 -63.741486 0.384456 BFGS: 106 15:11:52 -63.759657 0.386905 BFGS: 107 15:11:52 -63.778016 0.389288 BFGS: 108 15:11:52 -63.796565 0.391604 BFGS: 109 15:11:52 -63.815307 0.393855 BFGS: 110 15:11:52 -63.834242 0.396040 BFGS: 111 15:11:52 -63.853371 0.398159 BFGS: 112 15:11:52 -63.872691 0.400214 BFGS: 113 15:11:52 -63.892201 0.402205 BFGS: 114 15:11:52 -63.911898 0.404133 BFGS: 115 15:11:52 -63.931779 0.405997 BFGS: 116 15:11:52 -63.951838 0.407801 BFGS: 117 15:11:53 -63.972071 0.409543 BFGS: 118 15:11:53 -63.992471 0.411227 BFGS: 119 15:11:53 -64.013032 0.412852 BFGS: 120 15:11:53 -64.033744 0.414420 BFGS: 121 15:11:53 -64.054600 0.415933 BFGS: 122 15:11:53 -64.075590 0.417391 BFGS: 123 15:11:53 -64.096705 0.418798 BFGS: 124 15:11:53 -64.117934 0.420153 BFGS: 125 15:11:53 -64.139265 0.421459 BFGS: 126 15:11:53 -64.160686 0.422718 BFGS: 127 15:11:53 -64.182187 0.423932 BFGS: 128 15:11:53 -64.203759 0.424933 BFGS: 129 15:11:53 -64.225489 0.425680 BFGS: 130 15:11:53 -64.247430 0.426441 BFGS: 131 15:11:53 -64.269476 0.427181 BFGS: 132 15:11:53 -64.291588 0.427881 BFGS: 133 15:11:53 -64.313756 0.428542 BFGS: 134 15:11:54 -64.335964 0.429169 BFGS: 135 15:11:54 -64.358211 0.429763 BFGS: 136 15:11:54 -64.380496 0.430313 BFGS: 137 15:11:54 -64.402814 0.430797 BFGS: 138 15:11:54 -64.425148 0.431084 BFGS: 139 15:11:54 -64.447475 0.431341 BFGS: 140 15:11:54 -64.469800 0.431568 BFGS: 141 15:11:54 -64.492123 0.431766 BFGS: 142 15:11:54 -64.514441 0.431934 BFGS: 143 15:11:54 -64.536753 0.432072 BFGS: 144 15:11:54 -64.559057 0.432181 BFGS: 145 15:11:54 -64.581349 0.432260 BFGS: 146 15:11:54 -64.603626 0.432309 BFGS: 147 15:11:54 -64.625885 0.432328 BFGS: 148 15:11:54 -64.648123 0.432316 BFGS: 149 15:11:54 -64.670336 0.432274 BFGS: 150 15:11:54 -64.692521 0.432201 BFGS: 151 15:11:54 -64.714673 0.432097 BFGS: 152 15:11:54 -64.736790 0.431961 BFGS: 153 15:11:54 -64.758868 0.431793 BFGS: 154 15:11:54 -64.780903 0.431592 BFGS: 155 15:11:55 -64.802891 0.431358 BFGS: 156 15:11:55 -64.824829 0.431091 BFGS: 157 15:11:55 -64.846714 0.430786 BFGS: 158 15:11:55 -64.868529 0.430446 BFGS: 159 15:11:55 -64.890267 0.430074 BFGS: 160 15:11:55 -64.911918 0.429671 BFGS: 161 15:11:55 -64.933485 0.429237 BFGS: 162 15:11:55 -64.954967 0.428770 BFGS: 163 15:11:55 -64.976362 0.428269 BFGS: 164 15:11:55 -64.997669 0.427733 BFGS: 165 15:11:55 -65.018883 0.427161 BFGS: 166 15:11:55 -65.040001 0.426552 BFGS: 167 15:11:55 -65.061020 0.425904 BFGS: 168 15:11:55 -65.081935 0.425215 BFGS: 169 15:11:55 -65.102741 0.424485 BFGS: 170 15:11:55 -65.123434 0.423712 BFGS: 171 15:11:55 -65.144008 0.422894 BFGS: 172 15:11:55 -65.164460 0.422030 BFGS: 173 15:11:55 -65.184783 0.421117 BFGS: 174 15:11:55 -65.204971 0.420154 BFGS: 175 15:11:55 -65.225020 0.419139 BFGS: 176 15:11:56 -65.244923 0.418070 BFGS: 177 15:11:56 -65.264674 0.416943 BFGS: 178 15:11:56 -65.284267 0.415758 BFGS: 179 15:11:56 -65.303696 0.414511 BFGS: 180 15:11:56 -65.322966 0.413204 BFGS: 181 15:11:56 -65.342068 0.411834 BFGS: 182 15:11:56 -65.360991 0.410398 BFGS: 183 15:11:56 -65.379721 0.408836 BFGS: 184 15:11:56 -65.398226 0.407190 BFGS: 185 15:11:56 -65.416498 0.405464 BFGS: 186 15:11:56 -65.434531 0.403656 BFGS: 187 15:11:56 -65.452319 0.401760 BFGS: 188 15:11:57 -65.469852 0.399774 BFGS: 189 15:11:57 -65.487122 0.397690 BFGS: 190 15:11:57 -65.504120 0.395505 BFGS: 191 15:11:57 -65.520835 0.393211 BFGS: 192 15:11:57 -65.537257 0.390803 BFGS: 193 15:11:57 -65.553375 0.388274 BFGS: 194 15:11:57 -65.569177 0.385614 BFGS: 195 15:11:57 -65.584653 0.382815 BFGS: 196 15:11:57 -65.599789 0.379868 BFGS: 197 15:11:57 -65.614574 0.376760 BFGS: 198 15:11:57 -65.628995 0.373479 BFGS: 199 15:11:57 -65.643039 0.370010 BFGS: 200 15:11:57 -65.656693 0.366335 BFGS: 201 15:11:57 -65.669944 0.362435 BFGS: 202 15:11:57 -65.682773 0.358392 BFGS: 203 15:11:57 -65.695127 0.354260 BFGS: 204 15:11:57 -65.707005 0.349794 BFGS: 205 15:11:57 -65.718415 0.344846 BFGS: 206 15:11:57 -65.729352 0.339393 BFGS: 207 15:11:58 -65.739820 0.333338 BFGS: 208 15:11:58 -65.749834 0.326529 BFGS: 209 15:11:58 -65.759427 0.318729 BFGS: 210 15:11:58 -65.768676 0.309526 BFGS: 211 15:11:58 -65.777760 0.298087 BFGS: 212 15:11:58 -65.787184 0.282081 BFGS: 213 15:11:58 -65.794665 0.266214 BFGS: 214 15:11:58 -65.801857 0.250906 BFGS: 215 15:11:58 -65.809431 0.236874 BFGS: 216 15:11:58 -65.817591 0.223962 BFGS: 217 15:11:58 -65.825322 0.213243 BFGS: 218 15:11:58 -65.832065 0.204884 BFGS: 219 15:11:58 -65.838272 0.198178 BFGS: 220 15:11:58 -65.844131 0.192442 BFGS: 221 15:11:59 -65.849731 0.187398 BFGS: 222 15:11:59 -65.855118 0.182861 BFGS: 223 15:11:59 -65.860319 0.178701 BFGS: 224 15:11:59 -65.865350 0.174824 BFGS: 225 15:11:59 -65.870217 0.171031 BFGS: 226 15:11:59 -65.874893 0.167036 BFGS: 227 15:11:59 -65.879367 0.162970 BFGS: 228 15:11:59 -65.883615 0.158585 BFGS: 229 15:11:59 -65.887621 0.153978 BFGS: 230 15:11:59 -65.891384 0.149139 BFGS: 231 15:11:59 -65.894900 0.144033 BFGS: 232 15:11:59 -65.898178 0.138601 BFGS: 233 15:11:59 -65.901240 0.132734 BFGS: 234 15:11:59 -65.904125 0.126179 BFGS: 235 15:11:59 -65.906998 0.118423 BFGS: 236 15:12:00 -65.910336 0.108094 BFGS: 237 15:12:00 -65.914248 0.097736 BFGS: 238 15:12:00 -65.919635 0.094155 BFGS: 239 15:12:00 -65.926964 0.106932 BFGS: 240 15:12:00 -65.932347 0.111508 BFGS: 241 15:12:00 -65.937042 0.112410 BFGS: 242 15:12:00 -65.941384 0.111119 BFGS: 243 15:12:00 -65.945490 0.108381 BFGS: 244 15:12:00 -65.949413 0.104608 BFGS: 245 15:12:01 -65.953181 0.100088 BFGS: 246 15:12:01 -65.956817 0.095028 BFGS: 247 15:12:01 -65.960341 0.089602 BFGS: 248 15:12:01 -65.963775 0.083966 BFGS: 249 15:12:01 -65.967145 0.078278 BFGS: 250 15:12:01 -65.970478 0.074975 BFGS: 251 15:12:01 -65.973804 0.076130 BFGS: 252 15:12:01 -65.977156 0.077062 BFGS: 253 15:12:01 -65.980575 0.077674 BFGS: 254 15:12:01 -65.984072 0.077865 BFGS: 255 15:12:01 -65.987694 0.077524 BFGS: 256 15:12:01 -65.991487 0.076457 BFGS: 257 15:12:01 -65.995491 0.074474 BFGS: 258 15:12:01 -65.999734 0.071242 BFGS: 259 15:12:01 -66.003743 0.066822 BFGS: 260 15:12:01 -66.007569 0.060903 BFGS: 261 15:12:01 -66.011229 0.054578 BFGS: 262 15:12:01 -66.014675 0.050184 BFGS: 263 15:12:01 -66.017676 0.038762 BFGS: 264 15:12:01 -66.018816 0.026121 BFGS: 265 15:12:01 -66.019529 0.010910 BFGS: 266 15:12:01 -66.019689 0.004061 BFGS: 267 15:12:02 -66.019710 0.002464 BFGS: 268 15:12:02 -66.019718 0.001646 BFGS: 269 15:12:02 -66.019724 0.000668 BFGS: 270 15:12:02 -66.019726 0.000256 BFGS: 271 15:12:02 -66.019726 0.000135 BFGS: 272 15:12:02 -66.019726 0.000083 BFGS: 273 15:12:02 -66.019726 0.000046 BFGS: 274 15:12:02 -66.019726 0.000014 BFGS: 275 15:12:02 -66.019726 0.000007 BFGS: 276 15:12:02 -66.019726 0.000003 BFGS: 277 15:12:02 -66.019726 0.000001 BFGS: 278 15:12:02 -66.019726 0.000000 BFGS: 279 15:12:02 -66.019726 0.000000 BFGS: 280 15:12:02 -66.019726 0.000000 BFGS: 281 15:12:02 -66.019726 0.000000 BFGS: 282 15:12:02 -66.019726 0.000000 Minimization converged after 282 steps. Maximum force component: 4.35644151991748e-09 eV/Angstrom Maximum stress component: 5.420024083963243e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.80001997e-01 1.61773341e-32 0.00000000e+00] [7.19998003e-01 7.71042175e-34 0.00000000e+00] [1.54607176e-33 2.80001997e-01 0.00000000e+00] [1.54431596e-33 7.19998003e-01 5.39702022e-32] [2.19998003e-01 5.00000000e-01 5.00000000e-01] [7.80001997e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.19998003e-01 5.00000000e-01] [5.00000000e-01 7.80001997e-01 5.00000000e-01] [8.64241646e-01 6.05845077e-01 8.53244028e-01] [1.35758354e-01 3.94154923e-01 8.53244028e-01] [3.94154923e-01 8.64241646e-01 8.53244028e-01] [6.05845077e-01 1.35758354e-01 8.53244028e-01] [1.35758354e-01 6.05845077e-01 1.46755972e-01] [8.64241646e-01 3.94154923e-01 1.46755972e-01] [6.05845077e-01 8.64241646e-01 1.46755972e-01] [3.94154923e-01 1.35758354e-01 1.46755972e-01] [6.35758354e-01 8.94154923e-01 6.46755972e-01] [3.64241646e-01 1.05845077e-01 6.46755972e-01] [1.05845077e-01 6.35758354e-01 6.46755972e-01] [8.94154923e-01 3.64241646e-01 6.46755972e-01] [3.64241646e-01 8.94154923e-01 3.53244028e-01] [6.35758354e-01 1.05845077e-01 3.53244028e-01] [8.94154923e-01 6.35758354e-01 3.53244028e-01] [1.05845077e-01 3.64241646e-01 3.53244028e-01] [8.21801026e-01 6.03801062e-01 5.71793962e-01] [1.78198974e-01 3.96198938e-01 5.71793962e-01] [3.96198938e-01 8.21801026e-01 5.71793962e-01] [6.03801062e-01 1.78198974e-01 5.71793962e-01] [1.78198974e-01 6.03801062e-01 4.28206038e-01] [8.21801026e-01 3.96198938e-01 4.28206038e-01] [6.03801062e-01 8.21801026e-01 4.28206038e-01] [3.96198938e-01 1.78198974e-01 4.28206038e-01] [6.78198974e-01 8.96198938e-01 9.28206038e-01] [3.21801026e-01 1.03801062e-01 9.28206038e-01] [1.03801062e-01 6.78198974e-01 9.28206038e-01] [8.96198938e-01 3.21801026e-01 9.28206038e-01] [3.21801026e-01 8.96198938e-01 7.17939616e-02] [6.78198974e-01 1.03801062e-01 7.17939616e-02] [8.96198938e-01 6.78198974e-01 7.17939616e-02] [1.03801062e-01 3.21801026e-01 7.17939616e-02]] cellpar = Cell([[13.696611422965, 7.583674503518434e-37, 6.398344758043159e-38], [3.4058671882034906e-36, 13.696611422964997, 1.326010562818711e-19], [-1.0572592549735464e-37, 9.177223298623861e-20, 5.179686564127892]]) forces = [[-1.68823770e-31 -5.65590053e-52 -3.19222831e-32] [-6.33089138e-32 -1.01294262e-30 -6.38445661e-31] [ 7.59706965e-31 3.37647540e-31 -2.23455981e-31] [-6.75295080e-31 4.52472042e-51 2.55378264e-31] [ 1.28548008e-67 5.06471310e-31 -1.27689132e-31] [-1.68823770e-31 9.70736678e-31 1.27689132e-31] [ 2.95441598e-31 8.44118850e-32 -2.87300548e-31] [ 1.01294262e-30 -3.39354032e-51 -1.91533698e-31] [-1.57728036e-10 -8.71061738e-48 1.27689132e-30] [ 1.57728036e-10 -1.35059016e-30 -1.27689132e-30] [-3.92214340e-47 -1.57728036e-10 -1.52701303e-30] [ 1.35059016e-30 1.57728036e-10 5.05499974e-31] [ 1.57728036e-10 -1.35059016e-30 7.54163937e-31] [-1.57728036e-10 -8.71514210e-48 1.02151306e-30] [ 3.92214340e-47 1.57728036e-10 1.52701303e-30] [-6.75295080e-31 -1.57728036e-10 -3.77810841e-31] [ 2.73781554e-09 -4.35644152e-09 2.11116786e-09] [-2.73781554e-09 4.35644152e-09 2.11116786e-09] [ 4.35644152e-09 2.73781554e-09 2.11116786e-09] [-4.35644152e-09 -2.73781554e-09 2.11116786e-09] [-2.73781554e-09 -4.35644152e-09 -2.11116786e-09] [ 2.73781554e-09 4.35644152e-09 -2.11116786e-09] [-4.35644152e-09 2.73781554e-09 -2.11116786e-09] [ 4.35644152e-09 -2.73781554e-09 -2.11116786e-09] [-2.73781554e-09 4.35644152e-09 -2.11116786e-09] [ 2.73781554e-09 -4.35644152e-09 -2.11116786e-09] [-4.35644152e-09 -2.73781554e-09 -2.11116786e-09] [ 4.35644152e-09 2.73781554e-09 -2.11116786e-09] [ 2.73781554e-09 4.35644152e-09 2.11116786e-09] [-2.73781554e-09 -4.35644152e-09 2.11116786e-09] [ 4.35644152e-09 -2.73781554e-09 2.11116786e-09] [-4.35644152e-09 2.73781554e-09 2.11116786e-09] [-2.14892558e-09 1.01801977e-10 -3.07153202e-09] [ 2.14892558e-09 -1.01801977e-10 -3.07153202e-09] [-1.01801977e-10 -2.14892558e-09 -3.07153202e-09] [ 1.01801977e-10 2.14892558e-09 -3.07153202e-09] [ 2.14892558e-09 1.01801977e-10 3.07153202e-09] [-2.14892558e-09 -1.01801977e-10 3.07153202e-09] [ 1.01801977e-10 -2.14892558e-09 3.07153202e-09] [-1.01801977e-10 2.14892558e-09 3.07153202e-09] [ 2.14892558e-09 -1.01801977e-10 3.07153202e-09] [-2.14892558e-09 1.01801977e-10 3.07153202e-09] [ 1.01801977e-10 2.14892558e-09 3.07153202e-09] [-1.01801977e-10 -2.14892558e-09 3.07153202e-09] [-2.14892558e-09 -1.01801977e-10 -3.07153202e-09] [ 2.14892558e-09 1.01801977e-10 -3.07153202e-09] [-1.01801977e-10 2.14892558e-09 -3.07153202e-09] [ 1.01801977e-10 -2.14892558e-09 -3.07153202e-09]] stress = [-5.42002408e-11 -5.42002408e-11 5.06264794e-11 4.32034490e-71 -1.73741611e-34 -2.45784451e-63] energy per atom = -1.3754109606304878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0