element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 18:16:57 -571.660898 27.7280 BFGS: 1 18:16:57 -624.729465 60.3708 BFGS: 2 18:16:57 -613.680675 102.1513 BFGS: 3 18:16:57 -622.383569 35.1459 BFGS: 4 18:16:57 -609.744230 80.8813 BFGS: 5 18:16:57 -622.868925 4.7102 BFGS: 6 18:16:57 -626.622416 4.0804 BFGS: 7 18:16:57 -622.643395 102.7019 BFGS: 8 18:16:57 -627.695948 4.2127 BFGS: 9 18:16:57 -628.134348 3.7477 BFGS: 10 18:16:57 -628.878949 2.9032 BFGS: 11 18:16:58 -627.133129 47.6827 BFGS: 12 18:16:58 -628.893129 3.6057 BFGS: 13 18:16:58 -628.942974 3.0572 BFGS: 14 18:16:58 -629.047832 9.3651 BFGS: 15 18:16:58 -629.114798 2.2112 BFGS: 16 18:16:58 -629.175866 1.5485 BFGS: 17 18:16:58 -629.084721 12.1516 BFGS: 18 18:16:58 -629.209785 1.2152 BFGS: 19 18:16:58 -629.226454 0.8177 BFGS: 20 18:16:58 -629.243537 2.4799 BFGS: 21 18:16:58 -629.255142 1.3647 BFGS: 22 18:16:58 -629.291281 0.8647 BFGS: 23 18:16:58 -629.325329 1.6317 BFGS: 24 18:16:58 -629.353084 1.9070 BFGS: 25 18:16:58 -629.377932 1.8075 BFGS: 26 18:16:58 -629.400504 1.6571 BFGS: 27 18:16:58 -629.420752 1.5739 BFGS: 28 18:16:58 -629.438776 1.3960 BFGS: 29 18:16:58 -629.454971 1.0924 BFGS: 30 18:16:58 -629.470015 1.4354 BFGS: 31 18:16:58 -629.485156 1.9089 BFGS: 32 18:16:58 -629.502224 2.1223 BFGS: 33 18:16:58 -629.522298 1.8892 BFGS: 34 18:16:58 -629.541963 1.2171 BFGS: 35 18:16:58 -629.551839 1.1058 BFGS: 36 18:16:58 -629.564850 1.3271 BFGS: 37 18:16:58 -629.576261 1.2324 BFGS: 38 18:16:59 -629.583915 0.9542 BFGS: 39 18:16:59 -629.588925 0.9642 BFGS: 40 18:16:59 -629.593111 1.1840 BFGS: 41 18:16:59 -629.596921 1.2390 BFGS: 42 18:16:59 -629.601206 1.0832 BFGS: 43 18:16:59 -629.606461 0.9816 BFGS: 44 18:16:59 -629.613394 1.3381 BFGS: 45 18:16:59 -629.620891 1.6224 BFGS: 46 18:16:59 -629.626778 1.6743 BFGS: 47 18:16:59 -629.630839 1.4657 BFGS: 48 18:16:59 -629.633059 1.0497 BFGS: 49 18:16:59 -629.634168 0.9297 BFGS: 50 18:16:59 -629.635578 1.1062 BFGS: 51 18:16:59 -629.637823 1.0376 BFGS: 52 18:16:59 -629.640662 0.8700 BFGS: 53 18:16:59 -629.644067 0.7872 BFGS: 54 18:16:59 -629.649017 0.7827 BFGS: 55 18:16:59 -629.655743 0.9286 BFGS: 56 18:16:59 -629.663714 0.9752 BFGS: 57 18:16:59 -629.670895 0.8873 BFGS: 58 18:16:59 -629.675598 0.9067 BFGS: 59 18:16:59 -629.678758 0.9616 BFGS: 60 18:16:59 -629.682130 0.8786 BFGS: 61 18:16:59 -629.686241 0.8794 BFGS: 62 18:16:59 -629.690445 1.0034 BFGS: 63 18:17:00 -629.693697 1.0256 BFGS: 64 18:17:00 -629.695553 0.9513 BFGS: 65 18:17:00 -629.696313 0.8070 BFGS: 66 18:17:00 -629.696253 0.8392 BFGS: 67 18:17:00 -629.696131 0.8783 BFGS: 68 18:17:00 -629.696245 0.8527 BFGS: 69 18:17:00 -629.641716 1.4326 BFGS: 70 18:17:00 -629.697982 0.8898 BFGS: 71 18:17:00 -629.699170 0.8539 BFGS: 72 18:17:00 -629.709268 1.3511 BFGS: 73 18:17:00 -629.715432 1.5751 BFGS: 74 18:17:00 -629.727785 1.8162 BFGS: 75 18:17:00 -629.738734 1.8475 BFGS: 76 18:17:00 -629.749142 1.7065 BFGS: 77 18:17:00 -629.758772 1.3550 BFGS: 78 18:17:00 -629.764685 0.8947 BFGS: 79 18:17:00 -629.767134 0.9460 BFGS: 80 18:17:00 -629.770772 0.8698 BFGS: 81 18:17:00 -629.772988 0.7620 BFGS: 82 18:17:00 -629.774241 0.6919 BFGS: 83 18:17:00 -629.774341 0.6747 BFGS: 84 18:17:00 -629.774002 0.6839 BFGS: 85 18:17:00 -629.773584 0.7109 BFGS: 86 18:17:00 -629.773249 0.7454 BFGS: 87 18:17:01 -629.773092 0.7769 BFGS: 88 18:17:01 -629.773162 0.8035 BFGS: 89 18:17:01 -629.773592 0.8182 BFGS: 90 18:17:01 -629.774585 0.8103 BFGS: 91 18:17:01 -629.776401 0.7702 BFGS: 92 18:17:01 -629.779231 0.7034 BFGS: 93 18:17:01 -629.782043 0.7268 BFGS: 94 18:17:01 -629.785001 0.8000 BFGS: 95 18:17:01 -629.788087 0.8515 BFGS: 96 18:17:01 -629.791249 0.8843 BFGS: 97 18:17:01 -629.794423 0.9009 BFGS: 98 18:17:01 -629.797542 0.9033 BFGS: 99 18:17:01 -629.800806 0.8931 BFGS: 100 18:17:01 -629.803865 0.8943 BFGS: 101 18:17:01 -629.806766 0.8720 BFGS: 102 18:17:01 -629.809409 0.8434 BFGS: 103 18:17:01 -629.811777 0.8000 BFGS: 104 18:17:01 -629.813807 0.7477 BFGS: 105 18:17:01 -629.815483 0.6791 BFGS: 106 18:17:01 -629.816805 0.5935 BFGS: 107 18:17:01 -629.817098 0.6095 BFGS: 108 18:17:01 -629.817798 0.6406 BFGS: 109 18:17:01 -629.818101 0.6560 BFGS: 110 18:17:02 -629.818513 0.6473 BFGS: 111 18:17:02 -629.818810 0.6505 BFGS: 112 18:17:02 -629.818892 0.6270 BFGS: 113 18:17:02 -629.818779 0.6260 BFGS: 114 18:17:02 -629.818604 0.6236 BFGS: 115 18:17:02 -629.818400 0.6267 BFGS: 116 18:17:02 -629.818241 0.6296 BFGS: 117 18:17:02 -629.818114 0.6327 BFGS: 118 18:17:02 -629.818064 0.6338 BFGS: 119 18:17:02 -629.818051 0.6340 BFGS: 120 18:17:02 -629.818064 0.6335 BFGS: 121 18:17:02 -629.818092 0.6326 BFGS: 122 18:17:02 -629.818108 0.6322 BFGS: 123 18:17:02 -629.818130 0.6317 BFGS: 124 18:17:02 -629.818133 0.6318 BFGS: 125 18:17:02 -629.818136 0.6319 BFGS: 126 18:17:02 -629.818136 0.6320 BFGS: 127 18:17:02 -629.818135 0.6322 BFGS: 128 18:17:02 -629.818134 0.6324 BFGS: 129 18:17:02 -629.818133 0.6327 BFGS: 130 18:17:02 -629.818132 0.6333 BFGS: 131 18:17:02 -629.818131 0.6342 BFGS: 132 18:17:02 -629.818129 0.6356 BFGS: 133 18:17:02 -629.818128 0.6379 BFGS: 134 18:17:03 -629.818127 0.6418 BFGS: 135 18:17:03 -629.818131 0.6480 BFGS: 136 18:17:03 -629.818150 0.6582 BFGS: 137 18:17:03 -629.818211 0.6751 BFGS: 138 18:17:03 -629.818390 0.7035 BFGS: 139 18:17:03 -629.818890 0.7515 BFGS: 140 18:17:03 -629.820243 0.8328 BFGS: 141 18:17:03 -629.823814 0.9688 BFGS: 142 18:17:03 -629.832935 1.1861 BFGS: 143 18:17:03 -629.848611 1.3888 BFGS: 144 18:17:03 -629.872939 1.5528 BFGS: 145 18:17:03 -629.893374 1.6028 BFGS: 146 18:17:03 -629.912887 1.6336 BFGS: 147 18:17:03 -629.928872 1.5934 BFGS: 148 18:17:03 -629.942896 1.5359 BFGS: 149 18:17:03 -629.955693 1.4639 BFGS: 150 18:17:03 -629.967470 1.3877 BFGS: 151 18:17:03 -629.978468 1.3062 BFGS: 152 18:17:03 -629.988789 1.2226 BFGS: 153 18:17:03 -629.998524 1.1368 BFGS: 154 18:17:03 -630.007715 1.0496 BFGS: 155 18:17:03 -630.016387 0.9616 BFGS: 156 18:17:03 -630.024550 0.8735 BFGS: 157 18:17:04 -630.032211 0.7864 BFGS: 158 18:17:04 -630.039385 0.7023 BFGS: 159 18:17:04 -630.046125 0.6251 BFGS: 160 18:17:04 -630.052576 0.5642 BFGS: 161 18:17:04 -630.059175 0.5457 BFGS: 162 18:17:04 -630.066122 0.6057 BFGS: 163 18:17:04 -629.694986 20.2311 BFGS: 164 18:17:04 -629.913482 10.4924 BFGS: 165 18:17:04 -630.071509 0.6516 BFGS: 166 18:17:04 -630.073308 0.4046 BFGS: 167 18:17:04 -630.074145 0.4398 BFGS: 168 18:17:04 -630.075142 0.6990 BFGS: 169 18:17:04 -630.078315 1.1739 BFGS: 170 18:17:04 -630.081204 1.7742 BFGS: 171 18:17:04 -630.082279 2.2870 BFGS: 172 18:17:04 -630.082076 2.1440 BFGS: 173 18:17:04 -630.083635 1.5220 BFGS: 174 18:17:04 -630.084165 1.5291 BFGS: 175 18:17:04 -630.085620 1.6094 BFGS: 176 18:17:04 -630.086893 1.6362 BFGS: 177 18:17:04 -630.088843 1.6503 BFGS: 178 18:17:04 -630.090086 1.6336 BFGS: 179 18:17:04 -630.090412 1.6086 BFGS: 180 18:17:05 -630.090404 1.5794 BFGS: 181 18:17:05 -630.090279 1.5659 BFGS: 182 18:17:05 -630.090041 1.5498 BFGS: 183 18:17:05 -630.090005 1.5472 BFGS: 184 18:17:05 -630.089724 1.5282 BFGS: 185 18:17:05 -630.089560 1.5098 BFGS: 186 18:17:05 -630.089394 1.4680 BFGS: 187 18:17:05 -630.089549 1.4030 BFGS: 188 18:17:05 -630.090676 1.2917 BFGS: 189 18:17:05 -630.093850 1.1432 BFGS: 190 18:17:05 -630.099347 1.0305 BFGS: 191 18:17:05 -630.103969 1.0576 BFGS: 192 18:17:05 -630.105498 1.1488 BFGS: 193 18:17:05 -630.105505 1.1814 BFGS: 194 18:17:05 -630.105419 1.1844 BFGS: 195 18:17:05 -630.105331 1.1857 BFGS: 196 18:17:05 -630.105283 1.1862 BFGS: 197 18:17:05 -630.105232 1.1859 BFGS: 198 18:17:05 -630.105229 1.1859 BFGS: 199 18:17:05 -630.105221 1.1851 BFGS: 200 18:17:05 -630.105220 1.1848 BFGS: 201 18:17:05 -630.105220 1.1835 BFGS: 202 18:17:06 -630.105223 1.1818 BFGS: 203 18:17:06 -630.105229 1.1787 BFGS: 204 18:17:06 -630.105243 1.1736 BFGS: 205 18:17:06 -630.105271 1.1650 BFGS: 206 18:17:06 -630.105332 1.1506 BFGS: 207 18:17:06 -630.105469 1.1261 BFGS: 208 18:17:06 -630.105786 1.0839 BFGS: 209 18:17:06 -630.106532 1.0103 BFGS: 210 18:17:06 -630.108280 0.8818 BFGS: 211 18:17:06 -630.111176 0.7236 BFGS: 212 18:17:06 -630.114636 0.5750 BFGS: 213 18:17:06 -630.118559 0.4334 BFGS: 214 18:17:06 -630.122702 0.3037 BFGS: 215 18:17:06 -630.126678 0.2045 BFGS: 216 18:17:06 -630.129860 0.1740 BFGS: 217 18:17:06 -630.130941 0.1486 BFGS: 218 18:17:06 -630.130967 0.0813 BFGS: 219 18:17:06 -630.130888 0.0072 BFGS: 220 18:17:06 -630.130873 0.0046 BFGS: 221 18:17:06 -630.130887 0.0015 BFGS: 222 18:17:06 -630.130886 0.0002 BFGS: 223 18:17:06 -630.130887 0.0000 BFGS: 224 18:17:07 -630.130887 0.0000 BFGS: 225 18:17:07 -630.130887 0.0000 BFGS: 226 18:17:07 -630.130887 0.0000 BFGS: 227 18:17:07 -630.130887 0.0000 BFGS: 228 18:17:07 -630.130887 0.0000 BFGS: 229 18:17:07 -630.130887 0.0000 BFGS: 230 18:17:07 -630.130887 0.0000 BFGS: 231 18:17:07 -630.130887 0.0000 BFGS: 232 18:17:07 -630.130887 0.0000 BFGS: 233 18:17:07 -630.130887 0.0000 BFGS: 234 18:17:07 -630.130887 0.0000 BFGS: 235 18:17:07 -630.130887 0.0000 BFGS: 236 18:17:07 -630.130887 0.0000 BFGS: 237 18:17:07 -630.130887 0.0000 BFGS: 238 18:17:07 -630.130887 0.0000 BFGS: 239 18:17:07 -630.130887 0.0000 BFGS: 240 18:17:07 -630.130887 0.0000 BFGS: 241 18:17:07 -630.130887 0.0000 BFGS: 242 18:17:07 -630.130887 0.0000 BFGS: 243 18:17:07 -630.130887 0.0000 BFGS: 244 18:17:07 -630.130887 0.0000 BFGS: 245 18:17:08 -630.130887 0.0000 BFGS: 246 18:17:08 -630.130887 0.0000 BFGS: 247 18:17:08 -630.130887 0.0000 BFGS: 248 18:17:08 -630.130887 0.0000 BFGS: 249 18:17:08 -630.130887 0.0000 BFGS: 250 18:17:08 -630.130887 0.0000 BFGS: 251 18:17:08 -630.130887 0.0000 BFGS: 252 18:17:08 -630.130887 0.0000 BFGS: 253 18:17:08 -630.130887 0.0000 BFGS: 254 18:17:08 -630.130887 0.0000 BFGS: 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0.0000 BFGS: 308 18:17:10 -630.130887 0.0000 BFGS: 309 18:17:10 -630.130887 0.0000 BFGS: 310 18:17:10 -630.130887 0.0000 BFGS: 311 18:17:10 -630.130887 0.0000 BFGS: 312 18:17:11 -630.130887 0.0000 BFGS: 313 18:17:11 -630.130887 0.0000 BFGS: 314 18:17:11 -630.130887 0.0000 BFGS: 315 18:17:11 -630.130887 0.0000 BFGS: 316 18:17:11 -630.130887 0.0000 BFGS: 317 18:17:11 -630.130887 0.0000 BFGS: 318 18:17:11 -630.130887 0.0000 BFGS: 319 18:17:11 -630.130887 0.0000 BFGS: 320 18:17:11 -630.130887 0.0000 BFGS: 321 18:17:11 -630.130887 0.0000 BFGS: 322 18:17:11 -630.130887 0.0000 BFGS: 323 18:17:11 -630.130887 0.0000 BFGS: 324 18:17:11 -630.130887 0.0000 BFGS: 325 18:17:11 -630.130887 0.0000 BFGS: 326 18:17:11 -630.130887 0.0000 BFGS: 327 18:17:11 -630.130887 0.0000 BFGS: 328 18:17:11 -630.130887 0.0000 BFGS: 329 18:17:11 -630.130887 0.0000 BFGS: 330 18:17:11 -630.130887 0.0000 BFGS: 331 18:17:11 -630.130887 0.0000 BFGS: 332 18:17:11 -630.130887 0.0000 BFGS: 333 18:17:11 -630.130887 0.0000 BFGS: 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18:19:30 -630.130887 0.0000 BFGS: 3518 18:19:30 -630.130887 0.0000 BFGS: 3519 18:19:30 -630.130887 0.0000 BFGS: 3520 18:19:30 -630.130887 0.0000 BFGS: 3521 18:19:30 -630.130887 0.0000 BFGS: 3522 18:19:30 -630.130887 0.0000 BFGS: 3523 18:19:30 -630.130887 0.0000 BFGS: 3524 18:19:30 -630.130887 0.0000 BFGS: 3525 18:19:30 -630.130887 0.0000 BFGS: 3526 18:19:30 -630.130887 0.0000 BFGS: 3527 18:19:30 -630.130887 0.0000 BFGS: 3528 18:19:30 -630.130887 0.0000 BFGS: 3529 18:19:30 -630.130887 0.0000 BFGS: 3530 18:19:30 -630.130887 0.0000 BFGS: 3531 18:19:30 -630.130887 0.0000 BFGS: 3532 18:19:31 -630.130887 0.0000 BFGS: 3533 18:19:31 -630.130887 0.0000 BFGS: 3534 18:19:31 -630.130887 0.0000 BFGS: 3535 18:19:31 -630.130887 0.0000 BFGS: 3536 18:19:31 -630.130887 0.0000 BFGS: 3537 18:19:31 -630.130887 0.0000 BFGS: 3538 18:19:31 -630.130887 0.0000 BFGS: 3539 18:19:31 -630.130887 0.0000 BFGS: 3540 18:19:31 -630.130887 0.0000 BFGS: 3541 18:19:31 -630.130887 0.0000 BFGS: 3542 18:19:31 -630.130887 0.0000 BFGS: 3543 18:19:31 -630.130887 0.0000 BFGS: 3544 18:19:31 -630.130887 0.0000 BFGS: 3545 18:19:31 -630.130887 0.0000 BFGS: 3546 18:19:31 -630.130887 0.0000 BFGS: 3547 18:19:31 -630.130887 0.0000 BFGS: 3548 18:19:31 -630.130887 0.0000 BFGS: 3549 18:19:31 -630.130887 0.0000 BFGS: 3550 18:19:31 -630.130887 0.0000 BFGS: 3551 18:19:31 -630.130887 0.0000 BFGS: 3552 18:19:31 -630.130887 0.0000 BFGS: 3553 18:19:31 -630.130887 0.0000 BFGS: 3554 18:19:31 -630.130887 0.0000 BFGS: 3555 18:19:32 -630.130887 0.0000 BFGS: 3556 18:19:32 -630.130887 0.0000 BFGS: 3557 18:19:32 -630.130887 0.0000 BFGS: 3558 18:19:32 -630.130887 0.0000 BFGS: 3559 18:19:32 -630.130887 0.0000 BFGS: 3560 18:19:32 -630.130887 0.0000 BFGS: 3561 18:19:32 -630.130887 0.0000 BFGS: 3562 18:19:32 -630.130887 0.0000 BFGS: 3563 18:19:32 -630.130887 0.0000 BFGS: 3564 18:19:32 -630.130887 0.0000 BFGS: 3565 18:19:32 -630.130887 0.0000 BFGS: 3566 18:19:32 -630.130887 0.0000 BFGS: 3567 18:19:32 -630.130887 0.0000 BFGS: 3568 18:19:32 -630.130887 0.0000 BFGS: 3569 18:19:32 -630.130887 0.0000 BFGS: 3570 18:19:32 -630.130887 0.0000 BFGS: 3571 18:19:32 -630.130887 0.0000 BFGS: 3572 18:19:32 -630.130887 0.0000 BFGS: 3573 18:19:32 -630.130887 0.0000 BFGS: 3574 18:19:32 -630.130887 0.0000 BFGS: 3575 18:19:32 -630.130887 0.0000 BFGS: 3576 18:19:32 -630.130887 0.0000 BFGS: 3577 18:19:32 -630.130887 0.0000 BFGS: 3578 18:19:32 -630.130887 0.0000 BFGS: 3579 18:19:33 -630.130887 0.0000 BFGS: 3580 18:19:33 -630.130887 0.0000 BFGS: 3581 18:19:33 -630.130887 0.0000 BFGS: 3582 18:19:33 -630.130887 0.0000 BFGS: 3583 18:19:33 -630.130887 0.0000 BFGS: 3584 18:19:33 -630.130887 0.0000 BFGS: 3585 18:19:33 -630.130887 0.0000 BFGS: 3586 18:19:33 -630.130887 0.0000 BFGS: 3587 18:19:33 -630.130887 0.0000 BFGS: 3588 18:19:33 -630.130887 0.0000 BFGS: 3589 18:19:33 -630.130887 0.0000 BFGS: 3590 18:19:33 -630.130887 0.0000 BFGS: 3591 18:19:33 -630.130887 0.0000 BFGS: 3592 18:19:33 -630.130887 0.0000 BFGS: 3593 18:19:33 -630.130887 0.0000 BFGS: 3594 18:19:33 -630.130887 0.0000 Minimization converged after 3594 steps. Maximum force component: 4.695536755210078e-09 eV/Angstrom Maximum stress component: 1.4315074848746005e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 1.45661869e-01] [5.00000000e-01 1.00000000e+00 1.45661869e-01] [5.00000000e-01 1.00000000e+00 8.54338131e-01] [4.23669111e-31 5.00000000e-01 8.54338131e-01] [8.99403118e-01 3.99403118e-01 2.95840829e-31] [1.00596882e-01 6.00596882e-01 0.00000000e+00] [6.00596882e-01 8.99403118e-01 4.93898479e-31] [3.99403118e-01 1.00596882e-01 0.00000000e+00] [3.27207627e-01 3.67053566e-02 5.00000000e-01] [6.72792373e-01 9.63294643e-01 5.00000000e-01] [9.63294643e-01 3.27207627e-01 5.00000000e-01] [3.67053566e-02 6.72792373e-01 5.00000000e-01] [1.72792373e-01 5.36705357e-01 5.00000000e-01] [8.27207627e-01 4.63294643e-01 5.00000000e-01] [5.36705357e-01 8.27207627e-01 5.00000000e-01] [4.63294643e-01 1.72792373e-01 5.00000000e-01] [5.15742561e-02 1.08116715e-01 5.00000000e-01] [9.48425744e-01 8.91883285e-01 5.00000000e-01] [8.91883285e-01 5.15742561e-02 5.00000000e-01] [1.08116715e-01 9.48425744e-01 5.00000000e-01] [4.48425744e-01 6.08116715e-01 5.00000000e-01] [5.51574256e-01 3.91883285e-01 5.00000000e-01] [6.08116715e-01 5.51574256e-01 5.00000000e-01] [3.91883285e-01 4.48425744e-01 5.00000000e-01] [8.24990946e-01 3.24990946e-01 3.50966443e-01] [1.75009054e-01 6.75009054e-01 3.50966443e-01] [6.75009054e-01 8.24990946e-01 3.50966443e-01] [3.24990946e-01 1.75009054e-01 3.50966443e-01] [6.75009054e-01 8.24990946e-01 6.49033557e-01] [3.24990946e-01 1.75009054e-01 6.49033557e-01] [8.24990946e-01 3.24990946e-01 6.49033557e-01] [1.75009054e-01 6.75009054e-01 6.49033557e-01] [3.45712033e-01 3.19448543e-02 2.30632800e-01] [6.54287967e-01 9.68055146e-01 2.30632800e-01] [9.68055146e-01 3.45712033e-01 2.30632800e-01] [3.19448543e-02 6.54287967e-01 2.30632800e-01] [1.54287967e-01 5.31944854e-01 7.69367200e-01] [8.45712033e-01 4.68055146e-01 7.69367200e-01] [5.31944854e-01 8.45712033e-01 7.69367200e-01] [4.68055146e-01 1.54287967e-01 7.69367200e-01] [6.54287967e-01 9.68055146e-01 7.69367200e-01] [3.45712033e-01 3.19448543e-02 7.69367200e-01] [3.19448543e-02 6.54287967e-01 7.69367200e-01] [9.68055146e-01 3.45712033e-01 7.69367200e-01] [8.45712033e-01 4.68055146e-01 2.30632800e-01] [1.54287967e-01 5.31944854e-01 2.30632800e-01] [4.68055146e-01 1.54287967e-01 2.30632800e-01] [5.31944854e-01 8.45712033e-01 2.30632800e-01] [1.90689136e-01 6.68681080e-02 3.65051976e-01] [8.09310864e-01 9.33131892e-01 3.65051976e-01] [9.33131892e-01 1.90689136e-01 3.65051976e-01] [6.68681080e-02 8.09310864e-01 3.65051976e-01] [3.09310864e-01 5.66868108e-01 6.34948024e-01] [6.90689136e-01 4.33131892e-01 6.34948024e-01] [5.66868108e-01 6.90689136e-01 6.34948024e-01] [4.33131892e-01 3.09310864e-01 6.34948024e-01] [8.09310864e-01 9.33131892e-01 6.34948024e-01] [1.90689136e-01 6.68681080e-02 6.34948024e-01] [6.68681080e-02 8.09310864e-01 6.34948024e-01] [9.33131892e-01 1.90689136e-01 6.34948024e-01] [6.90689136e-01 4.33131892e-01 3.65051976e-01] [3.09310864e-01 5.66868108e-01 3.65051976e-01] [4.33131892e-01 3.09310864e-01 3.65051976e-01] [5.66868108e-01 6.90689136e-01 3.65051976e-01] [1.35574763e-01 4.79698853e-02 5.00000000e-01] [8.64425237e-01 9.52030115e-01 5.00000000e-01] [9.52030115e-01 1.35574763e-01 5.00000000e-01] [4.79698853e-02 8.64425237e-01 5.00000000e-01] [3.64425237e-01 5.47969885e-01 5.00000000e-01] [6.35574763e-01 4.52030115e-01 5.00000000e-01] [5.47969885e-01 6.35574763e-01 5.00000000e-01] [4.52030115e-01 3.64425237e-01 5.00000000e-01] [9.26914743e-01 4.26914743e-01 1.51739975e-01] [7.30852567e-02 5.73085257e-01 1.51739975e-01] [5.73085257e-01 9.26914743e-01 1.51739975e-01] [4.26914743e-01 7.30852567e-02 1.51739975e-01] [5.73085257e-01 9.26914743e-01 8.48260025e-01] [4.26914743e-01 7.30852567e-02 8.48260025e-01] [9.26914743e-01 4.26914743e-01 8.48260025e-01] [7.30852567e-02 5.73085257e-01 8.48260025e-01] [2.94380491e-01 7.46276026e-02 3.55198591e-01] [7.05619509e-01 9.25372397e-01 3.55198591e-01] [9.25372397e-01 2.94380491e-01 3.55198591e-01] [7.46276026e-02 7.05619509e-01 3.55198591e-01] [2.05619509e-01 5.74627603e-01 6.44801409e-01] [7.94380491e-01 4.25372397e-01 6.44801409e-01] [5.74627603e-01 7.94380491e-01 6.44801409e-01] [4.25372397e-01 2.05619509e-01 6.44801409e-01] [7.05619509e-01 9.25372397e-01 6.44801409e-01] [2.94380491e-01 7.46276026e-02 6.44801409e-01] [7.46276026e-02 7.05619509e-01 6.44801409e-01] [9.25372397e-01 2.94380491e-01 6.44801409e-01] [7.94380491e-01 4.25372397e-01 3.55198591e-01] [2.05619509e-01 5.74627603e-01 3.55198591e-01] [4.25372397e-01 2.05619509e-01 3.55198591e-01] [5.74627603e-01 7.94380491e-01 3.55198591e-01]] cellpar = Cell([[15.469006547793066, 1.0429615923012314e-34, -9.026675879004311e-31], [-5.52071837066303e-35, 15.469006547793068, 2.370204961746502e-17], [-8.937890941178031e-31, 1.525105511895028e-17, 9.89523157571162]]) forces = [[-3.99864447e-25 -4.03208745e-25 -2.16985653e-09] [ 1.95992796e-40 -3.34429783e-27 -2.16985653e-09] [-7.99728894e-25 8.03073192e-25 2.16985653e-09] [-3.99864447e-25 -3.96520149e-25 2.16985653e-09] [-6.18179904e-10 -6.18179904e-10 -9.47192744e-28] [ 6.18179904e-10 6.18179904e-10 9.47192744e-28] [ 6.18179904e-10 -6.18179904e-10 -9.47192744e-28] [-6.18179904e-10 6.18179904e-10 9.47192744e-28] [-4.24588335e-09 1.30007226e-09 1.99200750e-27] [ 4.24588335e-09 -1.30007226e-09 -1.99200750e-27] [-1.30007226e-09 -4.24588335e-09 -6.50566263e-27] [ 1.30007226e-09 4.24588335e-09 6.50566263e-27] [ 4.24588335e-09 1.30007226e-09 1.99200750e-27] [-4.24588335e-09 -1.30007226e-09 -1.99200750e-27] [ 1.30007226e-09 -4.24588335e-09 -6.50566263e-27] [-1.30007226e-09 4.24588335e-09 6.50566263e-27] [ 3.68218019e-10 -1.56303943e-09 -2.39493325e-27] [-3.68218019e-10 1.56303943e-09 2.39493325e-27] [ 1.56303943e-09 3.68218019e-10 5.64194069e-28] [-1.56303943e-09 -3.68218019e-10 -5.64194069e-28] [-3.68218019e-10 -1.56303943e-09 -2.39493325e-27] [ 3.68218019e-10 1.56303943e-09 2.39493325e-27] [-1.56303943e-09 3.68218019e-10 5.64194069e-28] [ 1.56303943e-09 -3.68218019e-10 -5.64194069e-28] [ 1.00564210e-10 1.00564210e-10 -2.77947675e-09] [-1.00564210e-10 -1.00564210e-10 -2.77947675e-09] [-1.00564210e-10 1.00564210e-10 -2.77947675e-09] [ 1.00564210e-10 -1.00564210e-10 -2.77947675e-09] [-1.00564210e-10 1.00564210e-10 2.77947675e-09] [ 1.00564210e-10 -1.00564210e-10 2.77947675e-09] [ 1.00564210e-10 1.00564210e-10 2.77947675e-09] [-1.00564210e-10 -1.00564210e-10 2.77947675e-09] [-1.81366298e-09 -3.10652730e-10 -2.05940151e-09] [ 1.81366298e-09 3.10652730e-10 -2.05940151e-09] [ 3.10652730e-10 -1.81366298e-09 -2.05940151e-09] [-3.10652730e-10 1.81366298e-09 -2.05940151e-09] [ 1.81366298e-09 -3.10652730e-10 2.05940151e-09] [-1.81366298e-09 3.10652730e-10 2.05940151e-09] [-3.10652730e-10 -1.81366298e-09 2.05940151e-09] [ 3.10652730e-10 1.81366298e-09 2.05940151e-09] [ 1.81366298e-09 3.10652730e-10 2.05940151e-09] [-1.81366298e-09 -3.10652730e-10 2.05940151e-09] [-3.10652730e-10 1.81366298e-09 2.05940151e-09] [ 3.10652730e-10 -1.81366298e-09 2.05940151e-09] [-1.81366298e-09 3.10652730e-10 -2.05940151e-09] [ 1.81366298e-09 -3.10652730e-10 -2.05940151e-09] [ 3.10652730e-10 1.81366298e-09 -2.05940151e-09] [-3.10652730e-10 -1.81366298e-09 -2.05940151e-09] [-7.18339325e-10 1.75257332e-10 -2.41075417e-09] [ 7.18339325e-10 -1.75257332e-10 -2.41075417e-09] [-1.75257332e-10 -7.18339325e-10 -2.41075417e-09] [ 1.75257332e-10 7.18339325e-10 -2.41075417e-09] [ 7.18339325e-10 1.75257332e-10 2.41075417e-09] [-7.18339325e-10 -1.75257332e-10 2.41075417e-09] [ 1.75257332e-10 -7.18339325e-10 2.41075417e-09] [-1.75257332e-10 7.18339325e-10 2.41075417e-09] [ 7.18339325e-10 -1.75257332e-10 2.41075417e-09] [-7.18339325e-10 1.75257332e-10 2.41075417e-09] [ 1.75257332e-10 7.18339325e-10 2.41075417e-09] [-1.75257332e-10 -7.18339325e-10 2.41075417e-09] [-7.18339325e-10 -1.75257332e-10 -2.41075417e-09] [ 7.18339325e-10 1.75257332e-10 -2.41075417e-09] [-1.75257332e-10 7.18339325e-10 -2.41075417e-09] [ 1.75257332e-10 -7.18339325e-10 -2.41075417e-09] [ 2.62766851e-09 2.55535867e-10 3.91539288e-28] [-2.62766851e-09 -2.55535867e-10 -3.91539288e-28] [-2.55535867e-10 2.62766851e-09 4.02618806e-27] [ 2.55535867e-10 -2.62766851e-09 -4.02618806e-27] [-2.62766851e-09 2.55535867e-10 3.91539288e-28] [ 2.62766851e-09 -2.55535867e-10 -3.91539288e-28] [ 2.55535867e-10 2.62766851e-09 4.02618806e-27] [-2.55535867e-10 -2.62766851e-09 -4.02618806e-27] [ 3.30592407e-09 3.30592407e-09 -2.01580659e-09] [-3.30592407e-09 -3.30592407e-09 -2.01580659e-09] [-3.30592407e-09 3.30592407e-09 -2.01580659e-09] [ 3.30592407e-09 -3.30592407e-09 -2.01580659e-09] [-3.30592407e-09 3.30592407e-09 2.01580659e-09] [ 3.30592407e-09 -3.30592407e-09 2.01580659e-09] [ 3.30592407e-09 3.30592407e-09 2.01580659e-09] [-3.30592407e-09 -3.30592407e-09 2.01580659e-09] [-4.68708739e-09 -4.69553676e-09 -4.01641044e-09] [ 4.68708739e-09 4.69553676e-09 -4.01641044e-09] [ 4.69553676e-09 -4.68708739e-09 -4.01641044e-09] [-4.69553676e-09 4.68708739e-09 -4.01641044e-09] [ 4.68708739e-09 -4.69553676e-09 4.01641044e-09] [-4.68708739e-09 4.69553676e-09 4.01641044e-09] [-4.69553676e-09 -4.68708739e-09 4.01641044e-09] [ 4.69553676e-09 4.68708739e-09 4.01641044e-09] [ 4.68708739e-09 4.69553676e-09 4.01641044e-09] [-4.68708739e-09 -4.69553676e-09 4.01641044e-09] [-4.69553676e-09 4.68708739e-09 4.01641044e-09] [ 4.69553676e-09 -4.68708739e-09 4.01641044e-09] [-4.68708739e-09 4.69553676e-09 -4.01641044e-09] [ 4.68708739e-09 -4.69553676e-09 -4.01641044e-09] [ 4.69553676e-09 4.68708739e-09 -4.01641044e-09] [-4.69553676e-09 -4.68708739e-09 -4.01641044e-09]] stress = [-1.47158227e-11 -1.47158227e-11 -1.43150748e-10 -2.97857470e-26 3.96169278e-42 8.44059426e-58] energy per atom = -6.46785030395615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0