element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 15:33:04 -19.400495 4.3806 BFGS: 1 15:33:04 -20.274870 4.2837 BFGS: 2 15:33:04 -20.905268 4.1585 BFGS: 3 15:33:04 -21.470439 3.9541 BFGS: 4 15:33:04 -21.997289 3.5532 BFGS: 5 15:33:04 -22.481132 2.7888 BFGS: 6 15:33:04 -22.902027 1.7677 BFGS: 7 15:33:04 -23.248609 1.3614 BFGS: 8 15:33:04 -23.519956 0.9751 BFGS: 9 15:33:04 -23.708710 1.3962 BFGS: 10 15:33:04 -23.874364 1.7038 BFGS: 11 15:33:04 -24.038666 1.6136 BFGS: 12 15:33:04 -24.220656 1.2401 BFGS: 13 15:33:04 -24.374481 1.0361 BFGS: 14 15:33:04 -24.461224 0.6596 BFGS: 15 15:33:04 -24.510033 0.6463 BFGS: 16 15:33:04 -24.585907 0.5929 BFGS: 17 15:33:04 -24.634336 0.5390 BFGS: 18 15:33:04 -24.682314 0.6338 BFGS: 19 15:33:04 -24.726912 0.5598 BFGS: 20 15:33:04 -24.766088 0.3423 BFGS: 21 15:33:04 -24.791066 0.2943 BFGS: 22 15:33:04 -24.813077 0.3473 BFGS: 23 15:33:04 -24.839736 0.4257 BFGS: 24 15:33:04 -24.866999 0.4801 BFGS: 25 15:33:04 -24.890916 0.4261 BFGS: 26 15:33:04 -24.911378 0.3815 BFGS: 27 15:33:04 -24.929285 0.3193 BFGS: 28 15:33:04 -24.945591 0.3521 BFGS: 29 15:33:04 -24.960930 0.3801 BFGS: 30 15:33:04 -24.975541 0.3714 BFGS: 31 15:33:04 -24.989150 0.3353 BFGS: 32 15:33:04 -25.001761 0.2841 BFGS: 33 15:33:04 -25.013678 0.2249 BFGS: 34 15:33:04 -25.025119 0.2335 BFGS: 35 15:33:04 -25.036232 0.2479 BFGS: 36 15:33:04 -25.046953 0.2452 BFGS: 37 15:33:04 -25.057139 0.2265 BFGS: 38 15:33:04 -25.066744 0.1959 BFGS: 39 15:33:04 -25.075845 0.1868 BFGS: 40 15:33:04 -25.084797 0.2046 BFGS: 41 15:33:04 -25.094032 0.1817 BFGS: 42 15:33:04 -25.101885 0.1745 BFGS: 43 15:33:04 -25.110048 0.1816 BFGS: 44 15:33:04 -25.115882 0.1702 BFGS: 45 15:33:04 -25.120651 0.1392 BFGS: 46 15:33:04 -25.124763 0.1161 BFGS: 47 15:33:04 -25.128197 0.1074 BFGS: 48 15:33:04 -25.131079 0.1011 BFGS: 49 15:33:04 -25.133709 0.1018 BFGS: 50 15:33:04 -25.136608 0.0907 BFGS: 51 15:33:04 -25.140050 0.1362 BFGS: 52 15:33:04 -25.143169 0.1470 BFGS: 53 15:33:04 -25.145579 0.1123 BFGS: 54 15:33:04 -25.147654 0.0782 BFGS: 55 15:33:04 -25.149926 0.0981 BFGS: 56 15:33:04 -25.152301 0.1204 BFGS: 57 15:33:04 -25.154776 0.1075 BFGS: 58 15:33:04 -25.157666 0.1178 BFGS: 59 15:33:04 -25.161215 0.1338 BFGS: 60 15:33:04 -25.165158 0.1367 BFGS: 61 15:33:04 -25.168860 0.1281 BFGS: 62 15:33:04 -25.172093 0.1264 BFGS: 63 15:33:04 -25.175234 0.1397 BFGS: 64 15:33:04 -25.178896 0.1231 BFGS: 65 15:33:04 -25.182813 0.1774 BFGS: 66 15:33:04 -25.186584 0.1866 BFGS: 67 15:33:04 -25.190738 0.1458 BFGS: 68 15:33:04 -25.194724 0.1568 BFGS: 69 15:33:04 -25.198498 0.1601 BFGS: 70 15:33:04 -25.202586 0.1813 BFGS: 71 15:33:04 -25.207336 0.1705 BFGS: 72 15:33:04 -25.212536 0.1404 BFGS: 73 15:33:04 -25.217612 0.1500 BFGS: 74 15:33:04 -25.222077 0.1532 BFGS: 75 15:33:04 -25.225867 0.1424 BFGS: 76 15:33:04 -25.229864 0.1374 BFGS: 77 15:33:04 -25.233939 0.1180 BFGS: 78 15:33:04 -25.237740 0.1402 BFGS: 79 15:33:04 -25.241024 0.1293 BFGS: 80 15:33:04 -25.244229 0.1299 BFGS: 81 15:33:04 -25.247357 0.1074 BFGS: 82 15:33:04 -25.250410 0.1589 BFGS: 83 15:33:04 -25.253538 0.1769 BFGS: 84 15:33:04 -25.256800 0.1358 BFGS: 85 15:33:04 -25.260096 0.1075 BFGS: 86 15:33:04 -25.262665 0.1138 BFGS: 87 15:33:04 -25.266034 0.1263 BFGS: 88 15:33:04 -25.268193 0.1302 BFGS: 89 15:33:04 -25.271370 0.1264 BFGS: 90 15:33:04 -25.273786 0.1172 BFGS: 91 15:33:04 -25.277514 0.1446 BFGS: 92 15:33:04 -25.280704 0.1492 BFGS: 93 15:33:04 -25.283835 0.1467 BFGS: 94 15:33:04 -25.286685 0.1397 BFGS: 95 15:33:04 -25.289464 0.1518 BFGS: 96 15:33:04 -25.292080 0.1518 BFGS: 97 15:33:04 -25.294666 0.1416 BFGS: 98 15:33:04 -25.297325 0.1373 BFGS: 99 15:33:04 -25.300122 0.1416 BFGS: 100 15:33:04 -25.303024 0.1638 BFGS: 101 15:33:04 -25.306011 0.1730 BFGS: 102 15:33:04 -25.309042 0.1691 BFGS: 103 15:33:04 -25.312210 0.1522 BFGS: 104 15:33:04 -25.315749 0.1277 BFGS: 105 15:33:04 -25.319518 0.1318 BFGS: 106 15:33:04 -25.324376 0.1921 BFGS: 107 15:33:04 -25.327719 0.2014 BFGS: 108 15:33:04 -25.334169 0.1949 BFGS: 109 15:33:04 -25.339308 0.1747 BFGS: 110 15:33:04 -25.344305 0.1320 BFGS: 111 15:33:04 -25.347744 0.1490 BFGS: 112 15:33:04 -25.351187 0.1158 BFGS: 113 15:33:04 -25.353826 0.0924 BFGS: 114 15:33:04 -25.355940 0.0972 BFGS: 115 15:33:04 -25.358324 0.1120 BFGS: 116 15:33:04 -25.361134 0.1342 BFGS: 117 15:33:04 -25.364253 0.1199 BFGS: 118 15:33:04 -25.367323 0.1135 BFGS: 119 15:33:04 -25.370405 0.1237 BFGS: 120 15:33:04 -25.373536 0.1528 BFGS: 121 15:33:04 -25.376332 0.1246 BFGS: 122 15:33:04 -25.378613 0.1130 BFGS: 123 15:33:04 -25.380865 0.1289 BFGS: 124 15:33:04 -25.383157 0.1287 BFGS: 125 15:33:04 -25.385845 0.1382 BFGS: 126 15:33:04 -25.389004 0.1461 BFGS: 127 15:33:04 -25.392311 0.1179 BFGS: 128 15:33:04 -25.395374 0.1199 BFGS: 129 15:33:04 -25.398397 0.1202 BFGS: 130 15:33:04 -25.401391 0.1184 BFGS: 131 15:33:04 -25.403881 0.0970 BFGS: 132 15:33:04 -25.405629 0.0699 BFGS: 133 15:33:04 -25.406749 0.0658 BFGS: 134 15:33:04 -25.407629 0.0676 BFGS: 135 15:33:04 -25.408526 0.0675 BFGS: 136 15:33:04 -25.409347 0.0619 BFGS: 137 15:33:04 -25.409934 0.0499 BFGS: 138 15:33:04 -25.410298 0.0461 BFGS: 139 15:33:04 -25.410571 0.0389 BFGS: 140 15:33:04 -25.410851 0.0375 BFGS: 141 15:33:04 -25.411119 0.0368 BFGS: 142 15:33:04 -25.411327 0.0338 BFGS: 143 15:33:04 -25.411481 0.0240 BFGS: 144 15:33:04 -25.411607 0.0311 BFGS: 145 15:33:04 -25.411722 0.0305 BFGS: 146 15:33:04 -25.411830 0.0275 BFGS: 147 15:33:04 -25.411934 0.0316 BFGS: 148 15:33:04 -25.412038 0.0263 BFGS: 149 15:33:04 -25.412131 0.0193 BFGS: 150 15:33:04 -25.412198 0.0149 BFGS: 151 15:33:04 -25.412243 0.0137 BFGS: 152 15:33:04 -25.412284 0.0154 BFGS: 153 15:33:04 -25.412333 0.0160 BFGS: 154 15:33:04 -25.412392 0.0196 BFGS: 155 15:33:04 -25.412454 0.0211 BFGS: 156 15:33:04 -25.412514 0.0217 BFGS: 157 15:33:04 -25.412570 0.0173 BFGS: 158 15:33:04 -25.412623 0.0176 BFGS: 159 15:33:04 -25.412669 0.0149 BFGS: 160 15:33:04 -25.412705 0.0133 BFGS: 161 15:33:04 -25.412735 0.0131 BFGS: 162 15:33:04 -25.412764 0.0150 BFGS: 163 15:33:04 -25.412797 0.0141 BFGS: 164 15:33:04 -25.412833 0.0123 BFGS: 165 15:33:04 -25.412870 0.0146 BFGS: 166 15:33:04 -25.412908 0.0153 BFGS: 167 15:33:04 -25.412946 0.0144 BFGS: 168 15:33:04 -25.412986 0.0123 BFGS: 169 15:33:04 -25.413028 0.0141 BFGS: 170 15:33:04 -25.413073 0.0171 BFGS: 171 15:33:04 -25.413120 0.0166 BFGS: 172 15:33:04 -25.413165 0.0143 BFGS: 173 15:33:04 -25.413203 0.0117 BFGS: 174 15:33:04 -25.413235 0.0132 BFGS: 175 15:33:04 -25.413267 0.0147 BFGS: 176 15:33:04 -25.413306 0.0162 BFGS: 177 15:33:04 -25.413354 0.0148 BFGS: 178 15:33:04 -25.413400 0.0136 BFGS: 179 15:33:04 -25.413434 0.0113 BFGS: 180 15:33:04 -25.413460 0.0138 BFGS: 181 15:33:04 -25.413486 0.0134 BFGS: 182 15:33:05 -25.413513 0.0096 BFGS: 183 15:33:05 -25.413535 0.0085 BFGS: 184 15:33:05 -25.413548 0.0083 BFGS: 185 15:33:05 -25.413559 0.0069 BFGS: 186 15:33:05 -25.413574 0.0071 BFGS: 187 15:33:05 -25.413597 0.0084 BFGS: 188 15:33:05 -25.413622 0.0104 BFGS: 189 15:33:05 -25.413642 0.0112 BFGS: 190 15:33:05 -25.413654 0.0094 BFGS: 191 15:33:05 -25.413665 0.0061 BFGS: 192 15:33:05 -25.413675 0.0063 BFGS: 193 15:33:05 -25.413685 0.0073 BFGS: 194 15:33:05 -25.413693 0.0073 BFGS: 195 15:33:05 -25.413702 0.0079 BFGS: 196 15:33:05 -25.413716 0.0074 BFGS: 197 15:33:05 -25.413735 0.0090 BFGS: 198 15:33:05 -25.413755 0.0101 BFGS: 199 15:33:05 -25.413772 0.0101 BFGS: 200 15:33:05 -25.413786 0.0082 BFGS: 201 15:33:05 -25.413799 0.0055 BFGS: 202 15:33:05 -25.413809 0.0069 BFGS: 203 15:33:05 -25.413818 0.0067 BFGS: 204 15:33:05 -25.413824 0.0072 BFGS: 205 15:33:05 -25.413832 0.0064 BFGS: 206 15:33:05 -25.413841 0.0083 BFGS: 207 15:33:05 -25.413849 0.0083 BFGS: 208 15:33:05 -25.413854 0.0048 BFGS: 209 15:33:05 -25.413858 0.0037 BFGS: 210 15:33:05 -25.413860 0.0037 BFGS: 211 15:33:05 -25.413864 0.0056 BFGS: 212 15:33:05 -25.413869 0.0060 BFGS: 213 15:33:05 -25.413875 0.0054 BFGS: 214 15:33:05 -25.413880 0.0059 BFGS: 215 15:33:05 -25.413886 0.0052 BFGS: 216 15:33:05 -25.413893 0.0083 BFGS: 217 15:33:05 -25.413902 0.0095 BFGS: 218 15:33:05 -25.413912 0.0073 BFGS: 219 15:33:05 -25.413918 0.0055 BFGS: 220 15:33:05 -25.413923 0.0056 BFGS: 221 15:33:05 -25.413928 0.0063 BFGS: 222 15:33:05 -25.413935 0.0061 BFGS: 223 15:33:05 -25.413943 0.0060 BFGS: 224 15:33:05 -25.413949 0.0049 BFGS: 225 15:33:05 -25.413953 0.0046 BFGS: 226 15:33:05 -25.413957 0.0042 BFGS: 227 15:33:05 -25.413961 0.0035 BFGS: 228 15:33:05 -25.413964 0.0036 BFGS: 229 15:33:05 -25.413965 0.0025 BFGS: 230 15:33:05 -25.413966 0.0026 BFGS: 231 15:33:05 -25.413968 0.0041 BFGS: 232 15:33:05 -25.413971 0.0050 BFGS: 233 15:33:05 -25.413974 0.0042 BFGS: 234 15:33:05 -25.413976 0.0026 BFGS: 235 15:33:05 -25.413977 0.0025 BFGS: 236 15:33:05 -25.413979 0.0023 BFGS: 237 15:33:05 -25.413980 0.0030 BFGS: 238 15:33:05 -25.413981 0.0023 BFGS: 239 15:33:05 -25.413982 0.0019 BFGS: 240 15:33:05 -25.413982 0.0017 BFGS: 241 15:33:05 -25.413983 0.0021 BFGS: 242 15:33:05 -25.413984 0.0028 BFGS: 243 15:33:05 -25.413985 0.0021 BFGS: 244 15:33:05 -25.413985 0.0013 BFGS: 245 15:33:05 -25.413985 0.0011 BFGS: 246 15:33:05 -25.413985 0.0013 BFGS: 247 15:33:05 -25.413986 0.0019 BFGS: 248 15:33:05 -25.413986 0.0019 BFGS: 249 15:33:05 -25.413986 0.0011 BFGS: 250 15:33:05 -25.413987 0.0008 BFGS: 251 15:33:05 -25.413987 0.0008 BFGS: 252 15:33:05 -25.413987 0.0013 BFGS: 253 15:33:05 -25.413987 0.0019 BFGS: 254 15:33:05 -25.413988 0.0021 BFGS: 255 15:33:05 -25.413988 0.0015 BFGS: 256 15:33:05 -25.413988 0.0009 BFGS: 257 15:33:05 -25.413988 0.0010 BFGS: 258 15:33:05 -25.413989 0.0015 BFGS: 259 15:33:05 -25.413989 0.0021 BFGS: 260 15:33:05 -25.413990 0.0021 BFGS: 261 15:33:05 -25.413990 0.0012 BFGS: 262 15:33:05 -25.413990 0.0008 BFGS: 263 15:33:05 -25.413990 0.0007 BFGS: 264 15:33:05 -25.413990 0.0008 BFGS: 265 15:33:05 -25.413991 0.0007 BFGS: 266 15:33:05 -25.413991 0.0005 BFGS: 267 15:33:05 -25.413991 0.0003 BFGS: 268 15:33:05 -25.413991 0.0003 BFGS: 269 15:33:05 -25.413991 0.0005 BFGS: 270 15:33:05 -25.413991 0.0008 BFGS: 271 15:33:05 -25.413991 0.0009 BFGS: 272 15:33:05 -25.413991 0.0007 BFGS: 273 15:33:05 -25.413991 0.0003 BFGS: 274 15:33:05 -25.413991 0.0002 BFGS: 275 15:33:05 -25.413991 0.0002 BFGS: 276 15:33:05 -25.413991 0.0002 BFGS: 277 15:33:05 -25.413991 0.0003 BFGS: 278 15:33:05 -25.413992 0.0004 BFGS: 279 15:33:05 -25.413992 0.0004 BFGS: 280 15:33:05 -25.413992 0.0003 BFGS: 281 15:33:05 -25.413992 0.0001 BFGS: 282 15:33:05 -25.413992 0.0000 BFGS: 283 15:33:05 -25.413992 0.0000 BFGS: 284 15:33:05 -25.413992 0.0000 BFGS: 285 15:33:05 -25.413992 0.0000 BFGS: 286 15:33:05 -25.413992 0.0000 BFGS: 287 15:33:05 -25.413992 0.0000 Minimization converged after 287 steps. Maximum force component: 4.986112218734232e-09 eV/Angstrom Maximum stress component: 4.616104497847784e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.02911681 0.30295342 0.73305175] [0.71638916 0.88647353 0.604662 ] [0.40480291 0.35587205 0.28831273] [0.24852395 0.5676129 0.60084376] [0.6568589 0.51659592 0.86164642] [0.01133215 0.13384597 0.36968831] [0.66423852 0.58048941 0.3048126 ] [0.53299787 0.07897713 0.76850726] [0.932039 0.75624135 0.12290923] [0.58388725 0.16227268 0.12817138] [0.29260619 0.83543415 0.29382107] [0.25691606 0.77468681 0.91437396] [0.39638458 0.65369861 0.19711933] [0.90740454 0.33787937 0.46279663] [0.53816354 0.07565148 0.32064151] [0.4942526 0.34531569 0.83559828] [0.11626286 0.8344508 0.34892481] [0.71852309 0.80054873 0.84585232]] cellpar = Cell([[7.805125814776901, -0.13190543742377658, -0.166125150759193], [1.1834108033067805, 5.170257986334274, 0.15430002317268873], [-3.6297185911672334, 2.1164460031697416, 5.551373235518969]]) forces = [[-5.74785679e-10 -2.27082197e-11 1.83926073e-09] [ 1.86708231e-09 -3.13280247e-10 1.83210627e-09] [-1.54477372e-11 5.41795589e-10 -2.22378966e-10] [ 1.39868711e-09 -1.24913853e-09 7.33737023e-10] [ 2.21997337e-10 3.48789319e-09 -1.42937289e-09] [-9.02234921e-11 -6.37574291e-11 1.86581905e-10] [ 1.67884365e-09 2.87898107e-10 4.92588521e-10] [-7.00727107e-10 2.48713555e-10 2.52430715e-10] [ 5.79092061e-10 9.12380216e-10 2.71696724e-10] [-8.92423681e-10 -1.17451617e-09 -7.09339895e-10] [ 2.45867070e-09 1.73417942e-09 -3.50570227e-10] [ 1.21526632e-10 1.89084716e-09 -2.11325556e-09] [-1.85781098e-09 -5.32553629e-10 3.05481378e-09] [-6.98328743e-10 -4.04764793e-10 -1.62095955e-09] [-2.87398908e-09 -9.28441412e-10 -1.35381297e-09] [-1.29322310e-10 2.30839259e-10 -4.25841687e-10] [ 1.67961465e-09 3.40726138e-10 -9.22803341e-10] [-2.17245579e-09 -4.98611222e-09 4.85119889e-10]] stress = [ 3.81363798e-12 3.02958233e-11 -4.61610450e-11 -3.72658917e-11 2.10920330e-11 2.94048810e-11] energy per atom = -1.4118884280632722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0