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 17:25:34 -59.016165 2.080130 BFGS: 1 17:25:34 -60.218237 1.438655 BFGS: 2 17:25:34 -61.277467 0.640782 BFGS: 3 17:25:34 -61.417411 0.552102 BFGS: 4 17:25:35 -61.516108 0.405935 BFGS: 5 17:25:35 -61.613856 0.431885 BFGS: 6 17:25:35 -61.654447 0.431164 BFGS: 7 17:25:35 -61.704937 0.417889 BFGS: 8 17:25:35 -61.753862 0.408132 BFGS: 9 17:25:35 -61.815127 0.403732 BFGS: 10 17:25:36 -61.867865 0.405446 BFGS: 11 17:25:36 -61.910885 0.411162 BFGS: 12 17:25:36 -61.945501 0.417972 BFGS: 13 17:25:36 -61.975502 0.422622 BFGS: 14 17:25:36 -62.003490 0.423636 BFGS: 15 17:25:36 -62.031248 0.421143 BFGS: 16 17:25:37 -62.059895 0.415851 BFGS: 17 17:25:37 -62.089867 0.408779 BFGS: 18 17:25:37 -62.121023 0.400777 BFGS: 19 17:25:37 -62.152981 0.392242 BFGS: 20 17:25:37 -62.185385 0.383421 BFGS: 21 17:25:37 -62.217935 0.374547 BFGS: 22 17:25:38 -62.250450 0.365988 BFGS: 23 17:25:38 -62.282839 0.357420 BFGS: 24 17:25:38 -62.314870 0.348901 BFGS: 25 17:25:38 -62.346394 0.340467 BFGS: 26 17:25:38 -62.377313 0.332140 BFGS: 27 17:25:38 -62.407558 0.323933 BFGS: 28 17:25:39 -62.437083 0.315851 BFGS: 29 17:25:39 -62.465861 0.307899 BFGS: 30 17:25:39 -62.493873 0.300079 BFGS: 31 17:25:39 -62.521112 0.292390 BFGS: 32 17:25:39 -62.547579 0.284879 BFGS: 33 17:25:39 -62.573266 0.277539 BFGS: 34 17:25:40 -62.598178 0.270344 BFGS: 35 17:25:40 -62.622330 0.263298 BFGS: 36 17:25:40 -62.645715 0.256391 BFGS: 37 17:25:40 -62.668374 0.249614 BFGS: 38 17:25:40 -62.690335 0.242960 BFGS: 39 17:25:40 -62.711622 0.236484 BFGS: 40 17:25:40 -62.732258 0.230461 BFGS: 41 17:25:41 -62.752166 0.224583 BFGS: 42 17:25:41 -62.771434 0.218841 BFGS: 43 17:25:41 -62.790129 0.213356 BFGS: 44 17:25:41 -62.808260 0.208051 BFGS: 45 17:25:41 -62.825863 0.202866 BFGS: 46 17:25:41 -62.842982 0.197791 BFGS: 47 17:25:42 -62.859655 0.192822 BFGS: 48 17:25:42 -62.875911 0.187957 BFGS: 49 17:25:42 -62.891778 0.183195 BFGS: 50 17:25:42 -62.907283 0.178535 BFGS: 51 17:25:42 -62.922453 0.173979 BFGS: 52 17:25:42 -62.937316 0.169525 BFGS: 53 17:25:43 -62.951898 0.170307 BFGS: 54 17:25:43 -62.966229 0.176372 BFGS: 55 17:25:44 -62.980337 0.182338 BFGS: 56 17:25:44 -62.994248 0.188207 BFGS: 57 17:25:45 -63.007991 0.193980 BFGS: 58 17:25:45 -63.021590 0.199661 BFGS: 59 17:25:45 -63.035074 0.205250 BFGS: 60 17:25:46 -63.048465 0.210751 BFGS: 61 17:25:46 -63.061791 0.216164 BFGS: 62 17:25:47 -63.075070 0.221495 BFGS: 63 17:25:47 -63.088319 0.226740 BFGS: 64 17:25:47 -63.101566 0.231896 BFGS: 65 17:25:47 -63.114832 0.236968 BFGS: 66 17:25:47 -63.128138 0.241957 BFGS: 67 17:25:48 -63.141502 0.246868 BFGS: 68 17:25:48 -63.154944 0.251701 BFGS: 69 17:25:48 -63.168480 0.256406 BFGS: 70 17:25:48 -63.182111 0.260968 BFGS: 71 17:25:49 -63.195835 0.265457 BFGS: 72 17:25:49 -63.209677 0.269877 BFGS: 73 17:25:49 -63.223652 0.274228 BFGS: 74 17:25:49 -63.237773 0.278514 BFGS: 75 17:25:49 -63.252047 0.282734 BFGS: 76 17:25:49 -63.266481 0.286890 BFGS: 77 17:25:49 -63.281077 0.290982 BFGS: 78 17:25:50 -63.295836 0.295052 BFGS: 79 17:25:50 -63.310756 0.299131 BFGS: 80 17:25:50 -63.325843 0.303149 BFGS: 81 17:25:50 -63.341094 0.307105 BFGS: 82 17:25:50 -63.356508 0.310999 BFGS: 83 17:25:51 -63.372079 0.314832 BFGS: 84 17:25:51 -63.387802 0.318604 BFGS: 85 17:25:52 -63.403670 0.322315 BFGS: 86 17:25:52 -63.419676 0.325966 BFGS: 87 17:25:53 -63.435810 0.329557 BFGS: 88 17:25:53 -63.452062 0.333090 BFGS: 89 17:25:53 -63.468422 0.336565 BFGS: 90 17:25:54 -63.484877 0.339983 BFGS: 91 17:25:54 -63.501412 0.343347 BFGS: 92 17:25:54 -63.518007 0.346659 BFGS: 93 17:25:54 -63.534632 0.349925 BFGS: 94 17:25:54 -63.551306 0.353137 BFGS: 95 17:25:55 -63.568045 0.356291 BFGS: 96 17:25:55 -63.584862 0.359387 BFGS: 97 17:25:55 -63.601771 0.362424 BFGS: 98 17:25:55 -63.618781 0.365401 BFGS: 99 17:25:56 -63.635904 0.368317 BFGS: 100 17:25:56 -63.653148 0.371172 BFGS: 101 17:25:56 -63.670523 0.373964 BFGS: 102 17:25:56 -63.688036 0.376695 BFGS: 103 17:25:56 -63.705691 0.379359 BFGS: 104 17:25:57 -63.723500 0.381941 BFGS: 105 17:25:57 -63.741486 0.384456 BFGS: 106 17:25:57 -63.759657 0.386905 BFGS: 107 17:25:57 -63.778016 0.389288 BFGS: 108 17:25:58 -63.796565 0.391604 BFGS: 109 17:25:58 -63.815307 0.393855 BFGS: 110 17:25:58 -63.834242 0.396040 BFGS: 111 17:25:58 -63.853371 0.398159 BFGS: 112 17:25:58 -63.872691 0.400214 BFGS: 113 17:25:58 -63.892201 0.402205 BFGS: 114 17:25:58 -63.911898 0.404133 BFGS: 115 17:25:59 -63.931779 0.405997 BFGS: 116 17:25:59 -63.951838 0.407801 BFGS: 117 17:25:59 -63.972071 0.409543 BFGS: 118 17:25:59 -63.992471 0.411227 BFGS: 119 17:26:00 -64.013032 0.412852 BFGS: 120 17:26:00 -64.033744 0.414420 BFGS: 121 17:26:00 -64.054600 0.415933 BFGS: 122 17:26:00 -64.075590 0.417391 BFGS: 123 17:26:00 -64.096705 0.418798 BFGS: 124 17:26:00 -64.117934 0.420153 BFGS: 125 17:26:00 -64.139265 0.421459 BFGS: 126 17:26:01 -64.160686 0.422718 BFGS: 127 17:26:01 -64.182187 0.423932 BFGS: 128 17:26:01 -64.203759 0.424933 BFGS: 129 17:26:01 -64.225489 0.425680 BFGS: 130 17:26:01 -64.247430 0.426441 BFGS: 131 17:26:01 -64.269476 0.427181 BFGS: 132 17:26:01 -64.291588 0.427881 BFGS: 133 17:26:01 -64.313756 0.428542 BFGS: 134 17:26:02 -64.335964 0.429169 BFGS: 135 17:26:02 -64.358211 0.429763 BFGS: 136 17:26:02 -64.380496 0.430313 BFGS: 137 17:26:02 -64.402814 0.430797 BFGS: 138 17:26:03 -64.425148 0.431084 BFGS: 139 17:26:03 -64.447475 0.431341 BFGS: 140 17:26:03 -64.469800 0.431568 BFGS: 141 17:26:04 -64.492123 0.431766 BFGS: 142 17:26:05 -64.514441 0.431934 BFGS: 143 17:26:05 -64.536753 0.432072 BFGS: 144 17:26:05 -64.559057 0.432181 BFGS: 145 17:26:06 -64.581349 0.432260 BFGS: 146 17:26:06 -64.603626 0.432309 BFGS: 147 17:26:06 -64.625885 0.432328 BFGS: 148 17:26:07 -64.648123 0.432316 BFGS: 149 17:26:07 -64.670336 0.432274 BFGS: 150 17:26:08 -64.692521 0.432201 BFGS: 151 17:26:08 -64.714673 0.432097 BFGS: 152 17:26:08 -64.736790 0.431961 BFGS: 153 17:26:09 -64.758868 0.431793 BFGS: 154 17:26:09 -64.780903 0.431592 BFGS: 155 17:26:09 -64.802891 0.431358 BFGS: 156 17:26:09 -64.824829 0.431091 BFGS: 157 17:26:10 -64.846714 0.430786 BFGS: 158 17:26:10 -64.868529 0.430446 BFGS: 159 17:26:10 -64.890267 0.430074 BFGS: 160 17:26:10 -64.911918 0.429671 BFGS: 161 17:26:10 -64.933485 0.429237 BFGS: 162 17:26:11 -64.954967 0.428770 BFGS: 163 17:26:11 -64.976362 0.428269 BFGS: 164 17:26:11 -64.997669 0.427733 BFGS: 165 17:26:11 -65.018883 0.427161 BFGS: 166 17:26:11 -65.040001 0.426552 BFGS: 167 17:26:11 -65.061020 0.425904 BFGS: 168 17:26:12 -65.081935 0.425215 BFGS: 169 17:26:12 -65.102741 0.424485 BFGS: 170 17:26:12 -65.123434 0.423712 BFGS: 171 17:26:12 -65.144008 0.422894 BFGS: 172 17:26:13 -65.164460 0.422030 BFGS: 173 17:26:13 -65.184783 0.421117 BFGS: 174 17:26:13 -65.204971 0.420154 BFGS: 175 17:26:14 -65.225020 0.419139 BFGS: 176 17:26:14 -65.244923 0.418070 BFGS: 177 17:26:14 -65.264674 0.416943 BFGS: 178 17:26:15 -65.284267 0.415758 BFGS: 179 17:26:15 -65.303696 0.414511 BFGS: 180 17:26:15 -65.322966 0.413204 BFGS: 181 17:26:16 -65.342068 0.411834 BFGS: 182 17:26:16 -65.360991 0.410398 BFGS: 183 17:26:16 -65.379721 0.408836 BFGS: 184 17:26:16 -65.398226 0.407190 BFGS: 185 17:26:16 -65.416498 0.405464 BFGS: 186 17:26:17 -65.434531 0.403656 BFGS: 187 17:26:17 -65.452319 0.401760 BFGS: 188 17:26:17 -65.469852 0.399774 BFGS: 189 17:26:17 -65.487122 0.397690 BFGS: 190 17:26:17 -65.504120 0.395505 BFGS: 191 17:26:17 -65.520835 0.393211 BFGS: 192 17:26:18 -65.537257 0.390803 BFGS: 193 17:26:18 -65.553375 0.388274 BFGS: 194 17:26:18 -65.569177 0.385614 BFGS: 195 17:26:19 -65.584653 0.382815 BFGS: 196 17:26:19 -65.599789 0.379868 BFGS: 197 17:26:19 -65.614574 0.376760 BFGS: 198 17:26:19 -65.628995 0.373479 BFGS: 199 17:26:19 -65.643039 0.370010 BFGS: 200 17:26:19 -65.656693 0.366335 BFGS: 201 17:26:19 -65.669944 0.362435 BFGS: 202 17:26:19 -65.682773 0.358392 BFGS: 203 17:26:20 -65.695127 0.354260 BFGS: 204 17:26:20 -65.707005 0.349794 BFGS: 205 17:26:20 -65.718415 0.344846 BFGS: 206 17:26:20 -65.729352 0.339393 BFGS: 207 17:26:20 -65.739820 0.333338 BFGS: 208 17:26:20 -65.749834 0.326529 BFGS: 209 17:26:21 -65.759427 0.318729 BFGS: 210 17:26:21 -65.768676 0.309526 BFGS: 211 17:26:21 -65.777760 0.298087 BFGS: 212 17:26:22 -65.787184 0.282081 BFGS: 213 17:26:22 -65.794665 0.266214 BFGS: 214 17:26:22 -65.801857 0.250906 BFGS: 215 17:26:22 -65.809431 0.236874 BFGS: 216 17:26:22 -65.817591 0.223962 BFGS: 217 17:26:23 -65.825322 0.213243 BFGS: 218 17:26:23 -65.832065 0.204884 BFGS: 219 17:26:23 -65.838272 0.198178 BFGS: 220 17:26:23 -65.844131 0.192442 BFGS: 221 17:26:23 -65.849731 0.187398 BFGS: 222 17:26:24 -65.855118 0.182861 BFGS: 223 17:26:24 -65.860319 0.178701 BFGS: 224 17:26:24 -65.865350 0.174824 BFGS: 225 17:26:24 -65.870217 0.171031 BFGS: 226 17:26:24 -65.874893 0.167036 BFGS: 227 17:26:24 -65.879367 0.162970 BFGS: 228 17:26:25 -65.883615 0.158585 BFGS: 229 17:26:25 -65.887621 0.153978 BFGS: 230 17:26:25 -65.891384 0.149139 BFGS: 231 17:26:25 -65.894900 0.144033 BFGS: 232 17:26:25 -65.898178 0.138601 BFGS: 233 17:26:25 -65.901240 0.132734 BFGS: 234 17:26:26 -65.904125 0.126179 BFGS: 235 17:26:26 -65.906998 0.118423 BFGS: 236 17:26:26 -65.910336 0.108094 BFGS: 237 17:26:26 -65.914248 0.097736 BFGS: 238 17:26:26 -65.919635 0.094155 BFGS: 239 17:26:26 -65.926964 0.106932 BFGS: 240 17:26:26 -65.932347 0.111508 BFGS: 241 17:26:26 -65.937042 0.112410 BFGS: 242 17:26:27 -65.941384 0.111119 BFGS: 243 17:26:27 -65.945490 0.108381 BFGS: 244 17:26:27 -65.949413 0.104608 BFGS: 245 17:26:27 -65.953181 0.100088 BFGS: 246 17:26:28 -65.956817 0.095028 BFGS: 247 17:26:28 -65.960341 0.089602 BFGS: 248 17:26:28 -65.963775 0.083966 BFGS: 249 17:26:28 -65.967145 0.078278 BFGS: 250 17:26:28 -65.970478 0.074975 BFGS: 251 17:26:28 -65.973804 0.076130 BFGS: 252 17:26:28 -65.977156 0.077062 BFGS: 253 17:26:29 -65.980575 0.077674 BFGS: 254 17:26:29 -65.984072 0.077865 BFGS: 255 17:26:29 -65.987694 0.077524 BFGS: 256 17:26:29 -65.991487 0.076457 BFGS: 257 17:26:29 -65.995491 0.074474 BFGS: 258 17:26:29 -65.999734 0.071242 BFGS: 259 17:26:29 -66.003743 0.066822 BFGS: 260 17:26:30 -66.007569 0.060903 BFGS: 261 17:26:30 -66.011229 0.054578 BFGS: 262 17:26:30 -66.014675 0.050184 BFGS: 263 17:26:30 -66.017676 0.038762 BFGS: 264 17:26:31 -66.018816 0.026121 BFGS: 265 17:26:31 -66.019529 0.010911 BFGS: 266 17:26:31 -66.019689 0.004061 BFGS: 267 17:26:31 -66.019710 0.002464 BFGS: 268 17:26:31 -66.019718 0.001646 BFGS: 269 17:26:31 -66.019724 0.000668 BFGS: 270 17:26:31 -66.019726 0.000256 BFGS: 271 17:26:31 -66.019726 0.000135 BFGS: 272 17:26:32 -66.019726 0.000083 BFGS: 273 17:26:32 -66.019726 0.000046 BFGS: 274 17:26:32 -66.019726 0.000014 BFGS: 275 17:26:32 -66.019726 0.000007 BFGS: 276 17:26:33 -66.019726 0.000003 BFGS: 277 17:26:33 -66.019726 0.000001 BFGS: 278 17:26:33 -66.019726 0.000000 BFGS: 279 17:26:34 -66.019726 0.000000 BFGS: 280 17:26:34 -66.019726 0.000000 BFGS: 281 17:26:34 -66.019726 0.000000 BFGS: 282 17:26:34 -66.019726 0.000000 Minimization converged after 282 steps. Maximum force component: 4.356458784427616e-09 eV/Angstrom Maximum stress component: 5.420026159769527e-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 0.00000000e+00 4.85283550e-32] [7.19998003e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.80001997e-01 0.00000000e+00] [0.00000000e+00 7.19998003e-01 2.61926520e-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([[13.696611422965004, 5.198412252540012e-36, -1.0664717776303574e-39], [3.5380718783716414e-36, 13.696611422965002, -7.425933034947136e-20], [2.123724278100313e-37, -2.6374750845732453e-20, 5.17968656412789]]) forces = [[-1.68823770e-31 1.01294262e-30 -5.49190149e-51] [-1.68823770e-30 6.75295080e-31 -3.66126766e-51] [ 6.75295080e-31 1.35059016e-30 1.27689132e-31] [ 1.90146565e-67 6.75295080e-31 3.83067397e-31] [ 6.75295080e-31 1.35059016e-30 6.38445661e-31] [-6.75295080e-31 -3.37647540e-31 -2.55378264e-31] [ 5.90883195e-31 -1.30838422e-30 6.38445661e-31] [ 1.18176639e-30 1.35059016e-30 -3.83067397e-31] [-1.57719033e-10 -1.35059016e-30 1.96031566e-50] [ 1.57719033e-10 -1.35059016e-30 1.02151306e-30] [ 3.37647540e-31 -1.57719033e-10 -1.66403031e-31] [ 5.90883195e-31 1.57719033e-10 -9.82799159e-31] [ 1.57719033e-10 5.98606858e-47 -1.22806213e-50] [-1.57719033e-10 1.35059016e-30 -5.10756529e-31] [ 1.35059016e-30 1.57719033e-10 -1.84742083e-31] [-6.75295080e-31 -1.57719033e-10 8.55110027e-31] [ 2.73781509e-09 -4.35645878e-09 2.11115290e-09] [-2.73781509e-09 4.35645878e-09 2.11115290e-09] [ 4.35645878e-09 2.73781509e-09 2.11115290e-09] [-4.35645878e-09 -2.73781509e-09 2.11115290e-09] [-2.73781509e-09 -4.35645878e-09 -2.11115290e-09] [ 2.73781509e-09 4.35645878e-09 -2.11115290e-09] [-4.35645878e-09 2.73781509e-09 -2.11115290e-09] [ 4.35645878e-09 -2.73781509e-09 -2.11115290e-09] [-2.73781509e-09 4.35645878e-09 -2.11115290e-09] [ 2.73781509e-09 -4.35645878e-09 -2.11115290e-09] [-4.35645878e-09 -2.73781509e-09 -2.11115290e-09] [ 4.35645878e-09 2.73781509e-09 -2.11115290e-09] [ 2.73781509e-09 4.35645878e-09 2.11115290e-09] [-2.73781509e-09 -4.35645878e-09 2.11115290e-09] [ 4.35645878e-09 -2.73781509e-09 2.11115290e-09] [-4.35645878e-09 2.73781509e-09 2.11115290e-09] [-2.14894296e-09 1.01786424e-10 -3.07151930e-09] [ 2.14894296e-09 -1.01786424e-10 -3.07151930e-09] [-1.01786424e-10 -2.14894296e-09 -3.07151930e-09] [ 1.01786424e-10 2.14894296e-09 -3.07151930e-09] [ 2.14894296e-09 1.01786424e-10 3.07151930e-09] [-2.14894296e-09 -1.01786424e-10 3.07151930e-09] [ 1.01786424e-10 -2.14894296e-09 3.07151930e-09] [-1.01786424e-10 2.14894296e-09 3.07151930e-09] [ 2.14894296e-09 -1.01786424e-10 3.07151930e-09] [-2.14894296e-09 1.01786424e-10 3.07151930e-09] [ 1.01786424e-10 2.14894296e-09 3.07151930e-09] [-1.01786424e-10 -2.14894296e-09 3.07151930e-09] [-2.14894296e-09 -1.01786424e-10 -3.07151930e-09] [ 2.14894296e-09 1.01786424e-10 -3.07151930e-09] [-1.01786424e-10 2.14894296e-09 -3.07151930e-09] [ 1.01786424e-10 -2.14894296e-09 -3.07151930e-09]] stress = [-5.42002616e-11 -5.42002616e-11 5.06262659e-11 1.52081454e-28 -2.17177014e-35 -7.89102534e-53] energy per atom = -1.3754109606304885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0