element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_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', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 17:06:45 -648.438162 0.677853 BFGS: 1 17:06:45 -648.518308 0.702829 BFGS: 2 17:06:46 -648.591159 0.712186 BFGS: 3 17:06:46 -648.644236 0.688006 BFGS: 4 17:06:46 -648.720094 0.642327 BFGS: 5 17:06:46 -648.791726 0.598323 BFGS: 6 17:06:47 -648.862735 0.559845 BFGS: 7 17:06:47 -648.934379 0.526925 BFGS: 8 17:06:47 -649.007121 0.499032 BFGS: 9 17:06:47 -649.081011 0.500093 BFGS: 10 17:06:48 -649.156016 0.517993 BFGS: 11 17:06:48 -649.231958 0.534283 BFGS: 12 17:06:48 -649.308674 0.546369 BFGS: 13 17:06:48 -649.386006 0.555163 BFGS: 14 17:06:48 -649.463805 0.561125 BFGS: 15 17:06:49 -649.541910 0.564701 BFGS: 16 17:06:49 -649.620216 0.566350 BFGS: 17 17:06:49 -649.698629 0.566326 BFGS: 18 17:06:50 -649.777046 0.564840 BFGS: 19 17:06:51 -649.855388 0.562161 BFGS: 20 17:06:51 -649.933588 0.564552 BFGS: 21 17:06:52 -650.011586 0.571215 BFGS: 22 17:06:53 -650.089339 0.577686 BFGS: 23 17:06:53 -650.166817 0.583893 BFGS: 24 17:06:53 -650.243994 0.589972 BFGS: 25 17:06:53 -650.320823 0.595763 BFGS: 26 17:06:53 -650.397296 0.600904 BFGS: 27 17:06:53 -650.473359 0.603516 BFGS: 28 17:06:53 -650.549075 0.605991 BFGS: 29 17:06:53 -650.624350 0.607930 BFGS: 30 17:06:53 -650.699150 0.609407 BFGS: 31 17:06:53 -650.773443 0.610324 BFGS: 32 17:06:54 -650.847193 0.610879 BFGS: 33 17:06:54 -650.920384 0.611208 BFGS: 34 17:06:54 -650.992996 0.611312 BFGS: 35 17:06:54 -651.064944 0.611001 BFGS: 36 17:06:54 -651.136247 0.610404 BFGS: 37 17:06:54 -651.206906 0.609590 BFGS: 38 17:06:55 -651.276877 0.608308 BFGS: 39 17:06:55 -651.346171 0.606841 BFGS: 40 17:06:55 -651.414772 0.605204 BFGS: 41 17:06:55 -651.482659 0.603536 BFGS: 42 17:06:55 -651.549793 0.601658 BFGS: 43 17:06:56 -651.616165 0.599473 BFGS: 44 17:06:56 -651.681775 0.597044 BFGS: 45 17:06:56 -651.746582 0.594187 BFGS: 46 17:06:56 -651.810599 0.591132 BFGS: 47 17:06:57 -651.873797 0.587673 BFGS: 48 17:06:57 -651.936159 0.583791 BFGS: 49 17:06:57 -651.997644 0.579302 BFGS: 50 17:06:57 -652.058261 0.574592 BFGS: 51 17:06:58 -652.117980 0.569616 BFGS: 52 17:06:58 -652.176771 0.564269 BFGS: 53 17:06:58 -652.234641 0.558760 BFGS: 54 17:06:59 -652.291531 0.552726 BFGS: 55 17:06:59 -652.347460 0.546297 BFGS: 56 17:06:59 -652.402390 0.539496 BFGS: 57 17:06:59 -652.456298 0.532364 BFGS: 58 17:06:59 -652.509148 0.524834 BFGS: 59 17:07:00 -652.560931 0.516901 BFGS: 60 17:07:00 -652.611621 0.508708 BFGS: 61 17:07:00 -652.661199 0.500316 BFGS: 62 17:07:00 -652.709619 0.491547 BFGS: 63 17:07:01 -652.756863 0.482370 BFGS: 64 17:07:01 -652.802910 0.472789 BFGS: 65 17:07:01 -652.847741 0.462925 BFGS: 66 17:07:02 -652.891326 0.452612 BFGS: 67 17:07:02 -652.933657 0.441790 BFGS: 68 17:07:02 -652.974708 0.430620 BFGS: 69 17:07:02 -653.014456 0.418963 BFGS: 70 17:07:02 -653.052769 0.406689 BFGS: 71 17:07:03 -653.089480 0.393883 BFGS: 72 17:07:03 -653.124581 0.380554 BFGS: 73 17:07:03 -653.158065 0.366888 BFGS: 74 17:07:03 -653.189893 0.352654 BFGS: 75 17:07:03 -653.220058 0.337929 BFGS: 76 17:07:04 -653.248563 0.322835 BFGS: 77 17:07:04 -653.275408 0.307159 BFGS: 78 17:07:04 -653.300583 0.290675 BFGS: 79 17:07:04 -653.324094 0.273543 BFGS: 80 17:07:04 -653.345961 0.255826 BFGS: 81 17:07:05 -653.366181 0.237280 BFGS: 82 17:07:05 -653.384803 0.218004 BFGS: 83 17:07:05 -653.401889 0.197944 BFGS: 84 17:07:05 -653.417537 0.177250 BFGS: 85 17:07:05 -653.431877 0.155794 BFGS: 86 17:07:05 -653.445128 0.150325 BFGS: 87 17:07:06 -653.457613 0.163497 BFGS: 88 17:07:06 -653.469786 0.176671 BFGS: 89 17:07:06 -653.482368 0.189718 BFGS: 90 17:07:06 -653.496417 0.202216 BFGS: 91 17:07:06 -653.513464 0.213504 BFGS: 92 17:07:06 -653.535976 0.222048 BFGS: 93 17:07:06 -653.567902 0.224530 BFGS: 94 17:07:07 -653.603263 0.222274 BFGS: 95 17:07:07 -653.629654 0.234421 BFGS: 96 17:07:07 -653.653587 0.237891 BFGS: 97 17:07:07 -653.676674 0.235800 BFGS: 98 17:07:07 -653.699479 0.229543 BFGS: 99 17:07:07 -653.722220 0.219620 BFGS: 100 17:07:08 -653.745029 0.205984 BFGS: 101 17:07:08 -653.768124 0.188003 BFGS: 102 17:07:08 -653.791942 0.164191 BFGS: 103 17:07:08 -653.817552 0.147309 BFGS: 104 17:07:08 -653.844127 0.185945 BFGS: 105 17:07:08 -653.860058 0.194555 BFGS: 106 17:07:08 -653.874978 0.194042 BFGS: 107 17:07:09 -653.889296 0.188767 BFGS: 108 17:07:09 -653.902974 0.180664 BFGS: 109 17:07:09 -653.915963 0.170667 BFGS: 110 17:07:09 -653.928262 0.159344 BFGS: 111 17:07:09 -653.939898 0.147015 BFGS: 112 17:07:09 -653.950914 0.143167 BFGS: 113 17:07:09 -653.961278 0.138477 BFGS: 114 17:07:09 -653.971118 0.132309 BFGS: 115 17:07:10 -653.980485 0.124728 BFGS: 116 17:07:10 -653.989464 0.116028 BFGS: 117 17:07:10 -653.998089 0.105587 BFGS: 118 17:07:10 -654.006449 0.099013 BFGS: 119 17:07:10 -654.014608 0.098139 BFGS: 120 17:07:10 -654.022799 0.096116 BFGS: 121 17:07:10 -654.031177 0.101102 BFGS: 122 17:07:11 -654.040093 0.103637 BFGS: 123 17:07:11 -654.050044 0.100101 BFGS: 124 17:07:11 -654.058195 0.099050 BFGS: 125 17:07:11 -654.065960 0.093752 BFGS: 126 17:07:11 -654.072042 0.083201 BFGS: 127 17:07:11 -654.076335 0.071559 BFGS: 128 17:07:11 -654.079390 0.065060 BFGS: 129 17:07:12 -654.084608 0.060544 BFGS: 130 17:07:12 -654.090934 0.071856 BFGS: 131 17:07:12 -654.095509 0.074327 BFGS: 132 17:07:12 -654.099936 0.071612 BFGS: 133 17:07:12 -654.104659 0.067397 BFGS: 134 17:07:12 -654.109960 0.065685 BFGS: 135 17:07:12 -654.116344 0.059047 BFGS: 136 17:07:13 -654.124920 0.063152 BFGS: 137 17:07:13 -654.131290 0.073554 BFGS: 138 17:07:13 -654.137423 0.076943 BFGS: 139 17:07:13 -654.142998 0.074501 BFGS: 140 17:07:13 -654.147625 0.069121 BFGS: 141 17:07:13 -654.152253 0.070609 BFGS: 142 17:07:13 -654.157131 0.085319 BFGS: 143 17:07:14 -654.166968 0.103744 BFGS: 144 17:07:14 -654.173936 0.102226 BFGS: 145 17:07:14 -654.178748 0.090644 BFGS: 146 17:07:14 -654.182836 0.077123 BFGS: 147 17:07:14 -654.186522 0.064075 BFGS: 148 17:07:14 -654.190009 0.057757 BFGS: 149 17:07:15 -654.192824 0.063205 BFGS: 150 17:07:15 -654.196432 0.070105 BFGS: 151 17:07:15 -654.198781 0.061176 BFGS: 152 17:07:15 -654.200815 0.050709 BFGS: 153 17:07:15 -654.202768 0.036686 BFGS: 154 17:07:15 -654.204849 0.041460 BFGS: 155 17:07:15 -654.206465 0.047226 BFGS: 156 17:07:15 -654.207818 0.052317 BFGS: 157 17:07:16 -654.209372 0.051999 BFGS: 158 17:07:16 -654.211704 0.054121 BFGS: 159 17:07:16 -654.214752 0.076114 BFGS: 160 17:07:16 -654.218111 0.090294 BFGS: 161 17:07:16 -654.221412 0.084887 BFGS: 162 17:07:16 -654.225313 0.060891 BFGS: 163 17:07:16 -654.228370 0.046040 BFGS: 164 17:07:16 -654.230631 0.056985 BFGS: 165 17:07:17 -654.231827 0.050456 BFGS: 166 17:07:17 -654.232703 0.035347 BFGS: 167 17:07:17 -654.233504 0.029565 BFGS: 168 17:07:17 -654.234301 0.031105 BFGS: 169 17:07:17 -654.235016 0.034271 BFGS: 170 17:07:17 -654.235688 0.035326 BFGS: 171 17:07:17 -654.236364 0.033868 BFGS: 172 17:07:18 -654.237020 0.031760 BFGS: 173 17:07:18 -654.237536 0.027605 BFGS: 174 17:07:18 -654.237886 0.027408 BFGS: 175 17:07:18 -654.238124 0.026862 BFGS: 176 17:07:18 -654.238335 0.025466 BFGS: 177 17:07:18 -654.238585 0.023843 BFGS: 178 17:07:18 -654.238901 0.021993 BFGS: 179 17:07:18 -654.239263 0.020824 BFGS: 180 17:07:19 -654.239601 0.020648 BFGS: 181 17:07:19 -654.239876 0.021362 BFGS: 182 17:07:19 -654.240104 0.021865 BFGS: 183 17:07:19 -654.240311 0.021662 BFGS: 184 17:07:19 -654.240477 0.020327 BFGS: 185 17:07:19 -654.240588 0.018534 BFGS: 186 17:07:19 -654.240667 0.016782 BFGS: 187 17:07:19 -654.240746 0.015185 BFGS: 188 17:07:19 -654.240845 0.013480 BFGS: 189 17:07:20 -654.240975 0.015865 BFGS: 190 17:07:20 -654.241127 0.016854 BFGS: 191 17:07:20 -654.241270 0.013835 BFGS: 192 17:07:20 -654.241373 0.011810 BFGS: 193 17:07:20 -654.241437 0.008901 BFGS: 194 17:07:20 -654.241485 0.008273 BFGS: 195 17:07:20 -654.241529 0.008380 BFGS: 196 17:07:20 -654.241570 0.008470 BFGS: 197 17:07:21 -654.241604 0.008510 BFGS: 198 17:07:21 -654.241631 0.008411 BFGS: 199 17:07:21 -654.241659 0.008052 BFGS: 200 17:07:21 -654.241698 0.008543 BFGS: 201 17:07:21 -654.241751 0.010698 BFGS: 202 17:07:21 -654.241814 0.010192 BFGS: 203 17:07:21 -654.241875 0.008874 BFGS: 204 17:07:21 -654.241929 0.009155 BFGS: 205 17:07:22 -654.241985 0.008303 BFGS: 206 17:07:22 -654.242050 0.008840 BFGS: 207 17:07:22 -654.242109 0.007590 BFGS: 208 17:07:22 -654.242143 0.004859 BFGS: 209 17:07:22 -654.242154 0.002935 BFGS: 210 17:07:22 -654.242159 0.002513 BFGS: 211 17:07:22 -654.242162 0.002329 BFGS: 212 17:07:23 -654.242165 0.002155 BFGS: 213 17:07:23 -654.242168 0.002004 BFGS: 214 17:07:23 -654.242170 0.001605 BFGS: 215 17:07:23 -654.242172 0.001387 BFGS: 216 17:07:23 -654.242173 0.001335 BFGS: 217 17:07:23 -654.242173 0.001409 BFGS: 218 17:07:23 -654.242174 0.001547 BFGS: 219 17:07:24 -654.242174 0.001670 BFGS: 220 17:07:24 -654.242175 0.001733 BFGS: 221 17:07:24 -654.242176 0.001713 BFGS: 222 17:07:24 -654.242176 0.001577 BFGS: 223 17:07:24 -654.242178 0.001947 BFGS: 224 17:07:24 -654.242180 0.002185 BFGS: 225 17:07:25 -654.242182 0.001625 BFGS: 226 17:07:25 -654.242184 0.001323 BFGS: 227 17:07:25 -654.242185 0.000775 BFGS: 228 17:07:25 -654.242185 0.000585 BFGS: 229 17:07:25 -654.242186 0.000366 BFGS: 230 17:07:25 -654.242186 0.000195 BFGS: 231 17:07:25 -654.242186 0.000136 BFGS: 232 17:07:26 -654.242186 0.000098 BFGS: 233 17:07:26 -654.242186 0.000104 BFGS: 234 17:07:26 -654.242186 0.000126 BFGS: 235 17:07:26 -654.242186 0.000154 BFGS: 236 17:07:26 -654.242186 0.000163 BFGS: 237 17:07:26 -654.242186 0.000193 BFGS: 238 17:07:27 -654.242186 0.000204 BFGS: 239 17:07:27 -654.242186 0.000262 BFGS: 240 17:07:27 -654.242186 0.000294 BFGS: 241 17:07:27 -654.242186 0.000250 BFGS: 242 17:07:27 -654.242186 0.000183 BFGS: 243 17:07:27 -654.242186 0.000110 BFGS: 244 17:07:28 -654.242186 0.000074 BFGS: 245 17:07:28 -654.242186 0.000049 BFGS: 246 17:07:28 -654.242186 0.000038 BFGS: 247 17:07:28 -654.242186 0.000029 BFGS: 248 17:07:28 -654.242186 0.000022 BFGS: 249 17:07:28 -654.242186 0.000011 BFGS: 250 17:07:29 -654.242186 0.000005 BFGS: 251 17:07:29 -654.242186 0.000002 BFGS: 252 17:07:29 -654.242186 0.000001 BFGS: 253 17:07:29 -654.242186 0.000001 BFGS: 254 17:07:29 -654.242186 0.000000 BFGS: 255 17:07:29 -654.242186 0.000000 BFGS: 256 17:07:29 -654.242186 0.000000 BFGS: 257 17:07:30 -654.242186 0.000000 BFGS: 258 17:07:30 -654.242186 0.000000 BFGS: 259 17:07:30 -654.242186 0.000000 BFGS: 260 17:07:30 -654.242186 0.000000 BFGS: 261 17:07:30 -654.242186 0.000000 BFGS: 262 17:07:30 -654.242186 0.000000 BFGS: 263 17:07:30 -654.242186 0.000000 BFGS: 264 17:07:31 -654.242186 0.000000 Minimization converged after 264 steps. Maximum force component: 9.192388485818047e-09 eV/Angstrom Maximum stress component: 6.98254196258527e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32425704 0.55072808 0.14512123] [0.17574296 0.44927192 0.64512123] [0.67574296 0.05072808 0.35487877] [0.82425704 0.94927192 0.85487877] [0.73772372 0.8144258 0.98728135] [0.76227628 0.1855742 0.48728135] [0.26227628 0.3144258 0.51271865] [0.23772372 0.6855742 0.01271865] [0.43691939 0.27452822 0.9810406 ] [0.06308061 0.72547178 0.4810406 ] [0.56308061 0.77452822 0.5189594 ] [0.93691939 0.22547178 0.0189594 ] [0.24855535 0.86416292 0.15548696] [0.25144465 0.13583708 0.65548696] [0.75144465 0.36416292 0.34451304] [0.74855535 0.63583708 0.84451304] [0.92499591 0.31632091 0.1461225 ] [0.57500409 0.68367909 0.6461225 ] [0.07500409 0.81632091 0.3538775 ] [0.42499591 0.18367909 0.8538775 ] [0.75268456 0.73167778 0.18377174] [0.74731544 0.26832222 0.68377174] [0.24731544 0.23167778 0.31622826] [0.25268456 0.76832222 0.81622826] [0.42279391 0.25753836 0.18382616] [0.07720609 0.74246164 0.68382616] [0.57720609 0.75753836 0.31617384] [0.92279391 0.24246164 0.81617384] [0.15135827 0.83558827 0.25344419] [0.34864173 0.16441173 0.75344419] [0.84864173 0.33558827 0.24655581] [0.65135827 0.66441173 0.74655581] [0.61378614 0.76042953 0.08511379] [0.88621386 0.23957047 0.58511379] [0.38621386 0.26042953 0.41488621] [0.11378614 0.73957047 0.91488621] [0.36069645 0.29027827 0.08220402] [0.13930355 0.70972173 0.58220402] [0.63930355 0.79027827 0.41779598] [0.86069645 0.20972173 0.91779598] [0.33671737 0.99772104 0.03419681] [0.16328263 0.00227896 0.53419681] [0.66328263 0.49772104 0.46580319] [0.83671737 0.50227896 0.96580319] [0.83225342 0.04275413 0.20062195] [0.66774658 0.95724587 0.70062195] [0.16774658 0.54275413 0.29937805] [0.33225342 0.45724587 0.79937805] [0.25587695 0.35540798 0.13826657] [0.24412305 0.64459202 0.63826657] [0.74412305 0.85540798 0.36173343] [0.75587695 0.14459202 0.86173343] [0.49133552 0.72611672 0.1427995 ] [0.00866448 0.27388328 0.6427995 ] [0.50866448 0.22611672 0.3572005 ] [0.99133552 0.77388328 0.8572005 ] [0.26809477 0.19445621 0.02973929] [0.23190523 0.80554379 0.52973929] [0.73190523 0.69445621 0.47026071] [0.76809477 0.30554379 0.97026071] [0.48383284 0.81625922 0.02952997] [0.01616716 0.18374078 0.52952997] [0.51616716 0.31625922 0.47047003] [0.98383284 0.68374078 0.97047003] [0.75534002 0.23634505 0.1948215 ] [0.74465998 0.76365495 0.6948215 ] [0.24465998 0.73634505 0.3051785 ] [0.25534002 0.26365495 0.8051785 ] [0.99604045 0.86719283 0.19835539] [0.50395955 0.13280717 0.69835539] [0.00395955 0.36719283 0.30164461] [0.49604045 0.63280717 0.80164461]] cellpar = Cell([4.6915303425681865, 7.98860719284844, 25.496806205185823]) forces = [[ 7.59582998e-09 -3.63206835e-09 2.11651897e-10] [-7.59582998e-09 3.63206835e-09 2.11651897e-10] [-7.59582998e-09 -3.63206835e-09 -2.11651897e-10] [ 7.59582998e-09 3.63206835e-09 -2.11651897e-10] [-1.40379946e-09 9.19238849e-09 -5.92512289e-11] [ 1.40379946e-09 -9.19238849e-09 -5.92512289e-11] [ 1.40379946e-09 9.19238849e-09 5.92512289e-11] [-1.40379946e-09 -9.19238849e-09 5.92512289e-11] [ 1.65566977e-09 -2.72217400e-09 -2.52329627e-09] [-1.65566977e-09 2.72217400e-09 -2.52329627e-09] [-1.65566977e-09 -2.72217400e-09 2.52329627e-09] [ 1.65566977e-09 2.72217400e-09 2.52329627e-09] [ 4.96625660e-09 4.83514670e-09 7.98123949e-10] [-4.96625660e-09 -4.83514670e-09 7.98123949e-10] [-4.96625660e-09 4.83514670e-09 -7.98123949e-10] [ 4.96625660e-09 -4.83514670e-09 -7.98123949e-10] [-5.51236928e-09 -5.85714301e-09 1.22743208e-09] [ 5.51236928e-09 5.85714301e-09 1.22743208e-09] [ 5.51236928e-09 -5.85714301e-09 -1.22743208e-09] [-5.51236928e-09 5.85714301e-09 -1.22743208e-09] [-4.58553626e-09 1.21210487e-09 8.61291482e-09] [ 4.58553626e-09 -1.21210487e-09 8.61291482e-09] [ 4.58553626e-09 1.21210487e-09 -8.61291482e-09] [-4.58553626e-09 -1.21210487e-09 -8.61291482e-09] [ 1.92810662e-09 7.19499477e-09 -1.20615654e-09] [-1.92810662e-09 -7.19499477e-09 -1.20615654e-09] [-1.92810662e-09 7.19499477e-09 1.20615654e-09] [ 1.92810662e-09 -7.19499477e-09 1.20615654e-09] [-4.07840661e-09 -3.37078755e-09 -3.49257533e-09] [ 4.07840661e-09 3.37078755e-09 -3.49257533e-09] [ 4.07840661e-09 -3.37078755e-09 3.49257533e-09] [-4.07840661e-09 3.37078755e-09 3.49257533e-09] [-1.11300810e-09 3.18192716e-09 -3.76637360e-10] [ 1.11300810e-09 -3.18192716e-09 -3.76637360e-10] [ 1.11300810e-09 3.18192716e-09 3.76637360e-10] [-1.11300810e-09 -3.18192716e-09 3.76637360e-10] [-3.12699805e-09 2.21108149e-09 -4.91303713e-09] [ 3.12699805e-09 -2.21108149e-09 -4.91303713e-09] [ 3.12699805e-09 2.21108149e-09 4.91303713e-09] [-3.12699805e-09 -2.21108149e-09 4.91303713e-09] [ 7.14412279e-09 -2.60065875e-11 3.47359308e-10] [-7.14412279e-09 2.60065875e-11 3.47359308e-10] [-7.14412279e-09 -2.60065875e-11 -3.47359308e-10] [ 7.14412279e-09 2.60065875e-11 -3.47359308e-10] [ 5.28461347e-09 1.47693524e-09 2.38622265e-09] [-5.28461347e-09 -1.47693524e-09 2.38622265e-09] [-5.28461347e-09 1.47693524e-09 -2.38622265e-09] [ 5.28461347e-09 -1.47693524e-09 -2.38622265e-09] [-6.87235258e-09 -6.85891773e-09 -2.94168206e-09] [ 6.87235258e-09 6.85891773e-09 -2.94168206e-09] [ 6.87235258e-09 -6.85891773e-09 2.94168206e-09] [-6.87235258e-09 6.85891773e-09 2.94168206e-09] [ 2.66334244e-09 3.84261005e-09 2.24630632e-09] [-2.66334244e-09 -3.84261005e-09 2.24630632e-09] [-2.66334244e-09 3.84261005e-09 -2.24630632e-09] [ 2.66334244e-09 -3.84261005e-09 -2.24630632e-09] [ 9.47692876e-10 9.03157930e-10 -4.77796794e-09] [-9.47692876e-10 -9.03157930e-10 -4.77796794e-09] [-9.47692876e-10 9.03157930e-10 4.77796794e-09] [ 9.47692876e-10 -9.03157930e-10 4.77796794e-09] [-5.11609112e-09 -6.11943914e-09 -2.50588215e-09] [ 5.11609112e-09 6.11943914e-09 -2.50588215e-09] [ 5.11609112e-09 -6.11943914e-09 2.50588215e-09] [-5.11609112e-09 6.11943914e-09 2.50588215e-09] [-1.57445046e-09 1.00946405e-09 5.61791496e-09] [ 1.57445046e-09 -1.00946405e-09 5.61791496e-09] [ 1.57445046e-09 1.00946405e-09 -5.61791496e-09] [-1.57445046e-09 -1.00946405e-09 -5.61791496e-09] [ 8.27970276e-10 -2.92541193e-09 -4.44838476e-09] [-8.27970276e-10 2.92541193e-09 -4.44838476e-09] [-8.27970276e-10 -2.92541193e-09 4.44838476e-09] [ 8.27970276e-10 2.92541193e-09 4.44838476e-09]] stress = [-2.52040862e-11 -6.98254196e-11 -1.54219919e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.086697027389498 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0