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 15:47:56 -648.438162 0.6779 BFGS: 1 15:47:57 -648.518308 0.7028 BFGS: 2 15:47:58 -648.591159 0.7122 BFGS: 3 15:47:58 -648.644236 0.6880 BFGS: 4 15:47:59 -648.720094 0.6423 BFGS: 5 15:48:00 -648.791726 0.5983 BFGS: 6 15:48:01 -648.862735 0.5598 BFGS: 7 15:48:02 -648.934379 0.5269 BFGS: 8 15:48:03 -649.007121 0.4990 BFGS: 9 15:48:05 -649.081011 0.5001 BFGS: 10 15:48:07 -649.156016 0.5180 BFGS: 11 15:48:11 -649.231958 0.5343 BFGS: 12 15:48:13 -649.308674 0.5464 BFGS: 13 15:48:15 -649.386006 0.5552 BFGS: 14 15:48:16 -649.463805 0.5611 BFGS: 15 15:48:18 -649.541910 0.5647 BFGS: 16 15:48:19 -649.620216 0.5663 BFGS: 17 15:48:21 -649.698629 0.5663 BFGS: 18 15:48:23 -649.777046 0.5648 BFGS: 19 15:48:25 -649.855388 0.5622 BFGS: 20 15:48:27 -649.933588 0.5646 BFGS: 21 15:48:28 -650.011586 0.5712 BFGS: 22 15:48:29 -650.089339 0.5777 BFGS: 23 15:48:31 -650.166817 0.5839 BFGS: 24 15:48:33 -650.243994 0.5900 BFGS: 25 15:48:35 -650.320823 0.5958 BFGS: 26 15:48:37 -650.397296 0.6009 BFGS: 27 15:48:38 -650.473359 0.6035 BFGS: 28 15:48:39 -650.549075 0.6060 BFGS: 29 15:48:40 -650.624350 0.6079 BFGS: 30 15:48:41 -650.699150 0.6094 BFGS: 31 15:48:42 -650.773443 0.6103 BFGS: 32 15:48:42 -650.847193 0.6109 BFGS: 33 15:48:43 -650.920384 0.6112 BFGS: 34 15:48:44 -650.992996 0.6113 BFGS: 35 15:48:46 -651.064944 0.6110 BFGS: 36 15:48:47 -651.136247 0.6104 BFGS: 37 15:48:49 -651.206906 0.6096 BFGS: 38 15:48:49 -651.276877 0.6083 BFGS: 39 15:48:50 -651.346171 0.6068 BFGS: 40 15:48:50 -651.414772 0.6052 BFGS: 41 15:48:51 -651.482659 0.6035 BFGS: 42 15:48:52 -651.549793 0.6017 BFGS: 43 15:48:52 -651.616165 0.5995 BFGS: 44 15:48:53 -651.681775 0.5970 BFGS: 45 15:48:53 -651.746582 0.5942 BFGS: 46 15:48:54 -651.810599 0.5911 BFGS: 47 15:48:54 -651.873797 0.5877 BFGS: 48 15:48:54 -651.936159 0.5838 BFGS: 49 15:48:56 -651.997644 0.5793 BFGS: 50 15:48:57 -652.058261 0.5746 BFGS: 51 15:48:57 -652.117980 0.5696 BFGS: 52 15:48:57 -652.176771 0.5643 BFGS: 53 15:48:58 -652.234641 0.5588 BFGS: 54 15:48:58 -652.291531 0.5527 BFGS: 55 15:48:58 -652.347460 0.5463 BFGS: 56 15:48:59 -652.402390 0.5395 BFGS: 57 15:48:59 -652.456298 0.5324 BFGS: 58 15:48:59 -652.509148 0.5248 BFGS: 59 15:49:00 -652.560931 0.5169 BFGS: 60 15:49:00 -652.611621 0.5087 BFGS: 61 15:49:00 -652.661199 0.5003 BFGS: 62 15:49:00 -652.709619 0.4915 BFGS: 63 15:49:01 -652.756863 0.4824 BFGS: 64 15:49:02 -652.802910 0.4728 BFGS: 65 15:49:02 -652.847741 0.4629 BFGS: 66 15:49:02 -652.891326 0.4526 BFGS: 67 15:49:03 -652.933657 0.4418 BFGS: 68 15:49:03 -652.974708 0.4306 BFGS: 69 15:49:03 -653.014456 0.4190 BFGS: 70 15:49:04 -653.052769 0.4067 BFGS: 71 15:49:05 -653.089480 0.3939 BFGS: 72 15:49:05 -653.124581 0.3806 BFGS: 73 15:49:06 -653.158065 0.3669 BFGS: 74 15:49:07 -653.189893 0.3527 BFGS: 75 15:49:07 -653.220058 0.3379 BFGS: 76 15:49:08 -653.248563 0.3228 BFGS: 77 15:49:08 -653.275408 0.3072 BFGS: 78 15:49:09 -653.300583 0.2907 BFGS: 79 15:49:10 -653.324094 0.2735 BFGS: 80 15:49:11 -653.345961 0.2558 BFGS: 81 15:49:12 -653.366181 0.2373 BFGS: 82 15:49:15 -653.384803 0.2180 BFGS: 83 15:49:16 -653.401889 0.1979 BFGS: 84 15:49:17 -653.417537 0.1773 BFGS: 85 15:49:17 -653.431877 0.1558 BFGS: 86 15:49:17 -653.445128 0.1503 BFGS: 87 15:49:18 -653.457613 0.1635 BFGS: 88 15:49:19 -653.469786 0.1767 BFGS: 89 15:49:20 -653.482368 0.1897 BFGS: 90 15:49:21 -653.496417 0.2022 BFGS: 91 15:49:21 -653.513464 0.2135 BFGS: 92 15:49:22 -653.535976 0.2220 BFGS: 93 15:49:23 -653.567902 0.2245 BFGS: 94 15:49:24 -653.603263 0.2223 BFGS: 95 15:49:24 -653.629654 0.2344 BFGS: 96 15:49:25 -653.653587 0.2379 BFGS: 97 15:49:26 -653.676674 0.2358 BFGS: 98 15:49:27 -653.699479 0.2295 BFGS: 99 15:49:28 -653.722220 0.2196 BFGS: 100 15:49:29 -653.745029 0.2060 BFGS: 101 15:49:30 -653.768124 0.1880 BFGS: 102 15:49:30 -653.791942 0.1642 BFGS: 103 15:49:31 -653.817552 0.1473 BFGS: 104 15:49:31 -653.844127 0.1859 BFGS: 105 15:49:32 -653.860058 0.1946 BFGS: 106 15:49:33 -653.874978 0.1940 BFGS: 107 15:49:33 -653.889296 0.1888 BFGS: 108 15:49:33 -653.902974 0.1807 BFGS: 109 15:49:34 -653.915963 0.1707 BFGS: 110 15:49:34 -653.928262 0.1593 BFGS: 111 15:49:34 -653.939898 0.1470 BFGS: 112 15:49:36 -653.950914 0.1432 BFGS: 113 15:49:36 -653.961278 0.1385 BFGS: 114 15:49:38 -653.971118 0.1323 BFGS: 115 15:49:38 -653.980485 0.1247 BFGS: 116 15:49:38 -653.989464 0.1160 BFGS: 117 15:49:38 -653.998089 0.1056 BFGS: 118 15:49:38 -654.006449 0.0990 BFGS: 119 15:49:39 -654.014608 0.0981 BFGS: 120 15:49:40 -654.022799 0.0961 BFGS: 121 15:49:40 -654.031177 0.1011 BFGS: 122 15:49:40 -654.040093 0.1036 BFGS: 123 15:49:41 -654.050044 0.1001 BFGS: 124 15:49:41 -654.058195 0.0991 BFGS: 125 15:49:41 -654.065960 0.0938 BFGS: 126 15:49:42 -654.072042 0.0832 BFGS: 127 15:49:43 -654.076335 0.0716 BFGS: 128 15:49:44 -654.079390 0.0651 BFGS: 129 15:49:45 -654.084608 0.0605 BFGS: 130 15:49:46 -654.090934 0.0719 BFGS: 131 15:49:46 -654.095509 0.0743 BFGS: 132 15:49:47 -654.099936 0.0716 BFGS: 133 15:49:47 -654.104659 0.0674 BFGS: 134 15:49:48 -654.109960 0.0657 BFGS: 135 15:49:50 -654.116344 0.0590 BFGS: 136 15:49:51 -654.124920 0.0632 BFGS: 137 15:49:52 -654.131290 0.0736 BFGS: 138 15:49:53 -654.137423 0.0769 BFGS: 139 15:49:53 -654.142998 0.0745 BFGS: 140 15:49:53 -654.147625 0.0691 BFGS: 141 15:49:53 -654.152253 0.0706 BFGS: 142 15:49:53 -654.157131 0.0853 BFGS: 143 15:49:53 -654.166968 0.1037 BFGS: 144 15:49:54 -654.173936 0.1022 BFGS: 145 15:49:54 -654.178748 0.0906 BFGS: 146 15:49:54 -654.182836 0.0771 BFGS: 147 15:49:54 -654.186522 0.0641 BFGS: 148 15:49:54 -654.190009 0.0578 BFGS: 149 15:49:54 -654.192824 0.0632 BFGS: 150 15:49:55 -654.196432 0.0701 BFGS: 151 15:49:55 -654.198781 0.0612 BFGS: 152 15:49:55 -654.200815 0.0507 BFGS: 153 15:49:55 -654.202768 0.0367 BFGS: 154 15:49:56 -654.204849 0.0415 BFGS: 155 15:49:56 -654.206465 0.0472 BFGS: 156 15:49:56 -654.207818 0.0523 BFGS: 157 15:49:57 -654.209372 0.0520 BFGS: 158 15:49:57 -654.211704 0.0541 BFGS: 159 15:49:57 -654.214752 0.0761 BFGS: 160 15:49:57 -654.218111 0.0903 BFGS: 161 15:49:58 -654.221412 0.0849 BFGS: 162 15:49:58 -654.225313 0.0609 BFGS: 163 15:49:59 -654.228370 0.0460 BFGS: 164 15:50:01 -654.230631 0.0570 BFGS: 165 15:50:02 -654.231827 0.0505 BFGS: 166 15:50:02 -654.232703 0.0353 BFGS: 167 15:50:03 -654.233504 0.0296 BFGS: 168 15:50:04 -654.234301 0.0311 BFGS: 169 15:50:04 -654.235016 0.0343 BFGS: 170 15:50:05 -654.235688 0.0353 BFGS: 171 15:50:05 -654.236364 0.0339 BFGS: 172 15:50:05 -654.237020 0.0318 BFGS: 173 15:50:06 -654.237536 0.0276 BFGS: 174 15:50:06 -654.237886 0.0274 BFGS: 175 15:50:06 -654.238124 0.0269 BFGS: 176 15:50:06 -654.238335 0.0255 BFGS: 177 15:50:07 -654.238585 0.0238 BFGS: 178 15:50:07 -654.238901 0.0220 BFGS: 179 15:50:07 -654.239263 0.0208 BFGS: 180 15:50:08 -654.239601 0.0206 BFGS: 181 15:50:08 -654.239876 0.0214 BFGS: 182 15:50:08 -654.240104 0.0219 BFGS: 183 15:50:09 -654.240311 0.0217 BFGS: 184 15:50:10 -654.240477 0.0203 BFGS: 185 15:50:10 -654.240588 0.0185 BFGS: 186 15:50:10 -654.240667 0.0168 BFGS: 187 15:50:11 -654.240746 0.0152 BFGS: 188 15:50:12 -654.240845 0.0135 BFGS: 189 15:50:12 -654.240975 0.0159 BFGS: 190 15:50:13 -654.241127 0.0169 BFGS: 191 15:50:13 -654.241270 0.0138 BFGS: 192 15:50:14 -654.241373 0.0118 BFGS: 193 15:50:15 -654.241437 0.0089 BFGS: 194 15:50:15 -654.241485 0.0083 BFGS: 195 15:50:15 -654.241529 0.0084 BFGS: 196 15:50:16 -654.241570 0.0085 BFGS: 197 15:50:16 -654.241604 0.0085 BFGS: 198 15:50:18 -654.241631 0.0084 BFGS: 199 15:50:18 -654.241659 0.0081 BFGS: 200 15:50:19 -654.241698 0.0085 BFGS: 201 15:50:19 -654.241751 0.0107 BFGS: 202 15:50:20 -654.241814 0.0102 BFGS: 203 15:50:21 -654.241875 0.0089 BFGS: 204 15:50:21 -654.241929 0.0092 BFGS: 205 15:50:21 -654.241985 0.0083 BFGS: 206 15:50:21 -654.242050 0.0088 BFGS: 207 15:50:22 -654.242109 0.0076 BFGS: 208 15:50:22 -654.242143 0.0049 BFGS: 209 15:50:22 -654.242154 0.0029 BFGS: 210 15:50:23 -654.242159 0.0025 BFGS: 211 15:50:23 -654.242162 0.0023 BFGS: 212 15:50:23 -654.242165 0.0022 BFGS: 213 15:50:24 -654.242168 0.0020 BFGS: 214 15:50:24 -654.242170 0.0016 BFGS: 215 15:50:26 -654.242172 0.0014 BFGS: 216 15:50:28 -654.242173 0.0013 BFGS: 217 15:50:28 -654.242173 0.0014 BFGS: 218 15:50:30 -654.242174 0.0015 BFGS: 219 15:50:32 -654.242174 0.0017 BFGS: 220 15:50:34 -654.242175 0.0017 BFGS: 221 15:50:34 -654.242176 0.0017 BFGS: 222 15:50:35 -654.242176 0.0016 BFGS: 223 15:50:36 -654.242178 0.0019 BFGS: 224 15:50:36 -654.242180 0.0022 BFGS: 225 15:50:37 -654.242182 0.0016 BFGS: 226 15:50:37 -654.242184 0.0013 BFGS: 227 15:50:37 -654.242185 0.0008 BFGS: 228 15:50:38 -654.242185 0.0006 BFGS: 229 15:50:38 -654.242186 0.0004 BFGS: 230 15:50:38 -654.242186 0.0002 BFGS: 231 15:50:39 -654.242186 0.0001 BFGS: 232 15:50:40 -654.242186 0.0001 BFGS: 233 15:50:40 -654.242186 0.0001 BFGS: 234 15:50:41 -654.242186 0.0001 BFGS: 235 15:50:42 -654.242186 0.0002 BFGS: 236 15:50:43 -654.242186 0.0002 BFGS: 237 15:50:43 -654.242186 0.0002 BFGS: 238 15:50:44 -654.242186 0.0002 BFGS: 239 15:50:44 -654.242186 0.0003 BFGS: 240 15:50:45 -654.242186 0.0003 BFGS: 241 15:50:45 -654.242186 0.0002 BFGS: 242 15:50:46 -654.242186 0.0002 BFGS: 243 15:50:46 -654.242186 0.0001 BFGS: 244 15:50:47 -654.242186 0.0001 BFGS: 245 15:50:47 -654.242186 0.0000 BFGS: 246 15:50:48 -654.242186 0.0000 BFGS: 247 15:50:48 -654.242186 0.0000 BFGS: 248 15:50:48 -654.242186 0.0000 BFGS: 249 15:50:48 -654.242186 0.0000 BFGS: 250 15:50:49 -654.242186 0.0000 BFGS: 251 15:50:49 -654.242186 0.0000 BFGS: 252 15:50:49 -654.242186 0.0000 BFGS: 253 15:50:49 -654.242186 0.0000 BFGS: 254 15:50:51 -654.242186 0.0000 BFGS: 255 15:50:52 -654.242186 0.0000 BFGS: 256 15:50:52 -654.242186 0.0000 BFGS: 257 15:50:54 -654.242186 0.0000 BFGS: 258 15:50:54 -654.242186 0.0000 BFGS: 259 15:50:56 -654.242186 0.0000 BFGS: 260 15:50:56 -654.242186 0.0000 BFGS: 261 15:50:56 -654.242186 0.0000 BFGS: 262 15:50:56 -654.242186 0.0000 BFGS: 263 15:50:57 -654.242186 0.0000 BFGS: 264 15:50:58 -654.242186 0.0000 Minimization converged after 264 steps. Maximum force component: 9.192365316851303e-09 eV/Angstrom Maximum stress component: 6.982550844902764e-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([4.691530342568187, 7.98860719284844, 25.496806205185816]) forces = [[ 7.59584669e-09 -3.63201448e-09 2.11650905e-10] [-7.59584669e-09 3.63201448e-09 2.11650905e-10] [-7.59584669e-09 -3.63201448e-09 -2.11650905e-10] [ 7.59584669e-09 3.63201448e-09 -2.11650905e-10] [-1.40372501e-09 9.19236532e-09 -5.93125202e-11] [ 1.40372501e-09 -9.19236532e-09 -5.93125202e-11] [ 1.40372501e-09 9.19236532e-09 5.93125202e-11] [-1.40372501e-09 -9.19236532e-09 5.93125202e-11] [ 1.65576239e-09 -2.72212868e-09 -2.52338014e-09] [-1.65576239e-09 2.72212868e-09 -2.52338014e-09] [-1.65576239e-09 -2.72212868e-09 2.52338014e-09] [ 1.65576239e-09 2.72212868e-09 2.52338014e-09] [ 4.96626973e-09 4.83514057e-09 7.98109787e-10] [-4.96626973e-09 -4.83514057e-09 7.98109787e-10] [-4.96626973e-09 4.83514057e-09 -7.98109787e-10] [ 4.96626973e-09 -4.83514057e-09 -7.98109787e-10] [-5.51246690e-09 -5.85718814e-09 1.22757819e-09] [ 5.51246690e-09 5.85718814e-09 1.22757819e-09] [ 5.51246690e-09 -5.85718814e-09 -1.22757819e-09] [-5.51246690e-09 5.85718814e-09 -1.22757819e-09] [-4.58551960e-09 1.21212097e-09 8.61293237e-09] [ 4.58551960e-09 -1.21212097e-09 8.61293237e-09] [ 4.58551960e-09 1.21212097e-09 -8.61293237e-09] [-4.58551960e-09 -1.21212097e-09 -8.61293237e-09] [ 1.92815475e-09 7.19493515e-09 -1.20605262e-09] [-1.92815475e-09 -7.19493515e-09 -1.20605262e-09] [-1.92815475e-09 7.19493515e-09 1.20605262e-09] [ 1.92815475e-09 -7.19493515e-09 1.20605262e-09] [-4.07848411e-09 -3.37071814e-09 -3.49270900e-09] [ 4.07848411e-09 3.37071814e-09 -3.49270900e-09] [ 4.07848411e-09 -3.37071814e-09 3.49270900e-09] [-4.07848411e-09 3.37071814e-09 3.49270900e-09] [-1.11300899e-09 3.18193351e-09 -3.76809361e-10] [ 1.11300899e-09 -3.18193351e-09 -3.76809361e-10] [ 1.11300899e-09 3.18193351e-09 3.76809361e-10] [-1.11300899e-09 -3.18193351e-09 3.76809361e-10] [-3.12702531e-09 2.21100289e-09 -4.91320755e-09] [ 3.12702531e-09 -2.21100289e-09 -4.91320755e-09] [ 3.12702531e-09 2.21100289e-09 4.91320755e-09] [-3.12702531e-09 -2.21100289e-09 4.91320755e-09] [ 7.14413584e-09 -2.60360275e-11 3.47347928e-10] [-7.14413584e-09 2.60360275e-11 3.47347928e-10] [-7.14413584e-09 -2.60360275e-11 -3.47347928e-10] [ 7.14413584e-09 2.60360275e-11 -3.47347928e-10] [ 5.28462218e-09 1.47692727e-09 2.38625367e-09] [-5.28462218e-09 -1.47692727e-09 2.38625367e-09] [-5.28462218e-09 1.47692727e-09 -2.38625367e-09] [ 5.28462218e-09 -1.47692727e-09 -2.38625367e-09] [-6.87235002e-09 -6.85889543e-09 -2.94180810e-09] [ 6.87235002e-09 6.85889543e-09 -2.94180810e-09] [ 6.87235002e-09 -6.85889543e-09 2.94180810e-09] [-6.87235002e-09 6.85889543e-09 2.94180810e-09] [ 2.66329001e-09 3.84259438e-09 2.24639640e-09] [-2.66329001e-09 -3.84259438e-09 2.24639640e-09] [-2.66329001e-09 3.84259438e-09 -2.24639640e-09] [ 2.66329001e-09 -3.84259438e-09 -2.24639640e-09] [ 9.47634261e-10 9.03208647e-10 -4.77767129e-09] [-9.47634261e-10 -9.03208647e-10 -4.77767129e-09] [-9.47634261e-10 9.03208647e-10 4.77767129e-09] [ 9.47634261e-10 -9.03208647e-10 4.77767129e-09] [-5.11614168e-09 -6.11943642e-09 -2.50580462e-09] [ 5.11614168e-09 6.11943642e-09 -2.50580462e-09] [ 5.11614168e-09 -6.11943642e-09 2.50580462e-09] [-5.11614168e-09 6.11943642e-09 2.50580462e-09] [-1.57446284e-09 1.00947070e-09 5.61767718e-09] [ 1.57446284e-09 -1.00947070e-09 5.61767718e-09] [ 1.57446284e-09 1.00947070e-09 -5.61767718e-09] [-1.57446284e-09 -1.00947070e-09 -5.61767718e-09] [ 8.27981045e-10 -2.92545409e-09 -4.44832418e-09] [-8.27981045e-10 2.92545409e-09 -4.44832418e-09] [-8.27981045e-10 -2.92545409e-09 4.44832418e-09] [ 8.27981045e-10 2.92545409e-09 4.44832418e-09]] stress = [-2.52040111e-11 -6.98255084e-11 -1.54230384e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.086697027389505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0