element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] 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', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 09:32:52 -630.619130 1.1546 BFGS: 1 09:32:52 -631.307727 0.7675 BFGS: 2 09:32:52 -631.060725 7.4014 BFGS: 3 09:32:52 -631.925371 0.8306 BFGS: 4 09:32:52 -632.152290 0.6286 BFGS: 5 09:32:52 -632.544105 0.8806 BFGS: 6 09:32:52 -632.658661 0.3616 BFGS: 7 09:32:52 -632.700048 0.3509 BFGS: 8 09:32:52 -632.728330 0.3698 BFGS: 9 09:32:52 -632.762841 0.5462 BFGS: 10 09:32:53 -632.826198 0.3445 BFGS: 11 09:32:53 -632.893473 0.3169 BFGS: 12 09:32:53 -632.957759 0.3087 BFGS: 13 09:32:53 -633.014766 0.2886 BFGS: 14 09:32:53 -633.069793 0.3032 BFGS: 15 09:32:53 -633.118588 0.2903 BFGS: 16 09:32:53 -633.167211 0.2824 BFGS: 17 09:32:53 -633.215094 0.2703 BFGS: 18 09:32:53 -633.261490 0.2593 BFGS: 19 09:32:53 -633.304829 0.2493 BFGS: 20 09:32:53 -633.347898 0.2398 BFGS: 21 09:32:53 -633.386410 0.2342 BFGS: 22 09:32:53 -633.426292 0.2303 BFGS: 23 09:32:53 -633.463787 0.2616 BFGS: 24 09:32:53 -633.498909 0.2207 BFGS: 25 09:32:53 -633.534191 0.2571 BFGS: 26 09:32:53 -633.569125 0.2000 BFGS: 27 09:32:53 -633.603742 0.2543 BFGS: 28 09:32:54 -633.637480 0.2152 BFGS: 29 09:32:54 -633.673034 0.2662 BFGS: 30 09:32:54 -633.705936 0.2960 BFGS: 31 09:32:54 -633.738304 0.2491 BFGS: 32 09:32:54 -633.769563 0.2557 BFGS: 33 09:32:54 -633.800275 0.2490 BFGS: 34 09:32:54 -633.829538 0.2556 BFGS: 35 09:32:54 -633.858028 0.2536 BFGS: 36 09:32:54 -633.887486 0.2490 BFGS: 37 09:32:54 -633.915301 0.2560 BFGS: 38 09:32:54 -633.942633 0.2405 BFGS: 39 09:32:54 -633.968792 0.2269 BFGS: 40 09:32:54 -633.994478 0.2119 BFGS: 41 09:32:54 -634.018663 0.2022 BFGS: 42 09:32:54 -634.041958 0.1793 BFGS: 43 09:32:54 -634.063424 0.1542 BFGS: 44 09:32:54 -634.083235 0.1569 BFGS: 45 09:32:54 -634.101680 0.1579 BFGS: 46 09:32:55 -634.118953 0.1715 BFGS: 47 09:32:55 -634.134950 0.1630 BFGS: 48 09:32:55 -634.148919 0.2583 BFGS: 49 09:32:55 -634.163284 0.2955 BFGS: 50 09:32:55 -634.178121 0.2864 BFGS: 51 09:32:55 -634.196084 0.2115 BFGS: 52 09:32:55 -634.211029 0.1235 BFGS: 53 09:32:55 -634.222217 0.1019 BFGS: 54 09:32:55 -634.235248 0.1062 BFGS: 55 09:32:55 -634.242099 0.1050 BFGS: 56 09:32:55 -634.247829 0.1007 BFGS: 57 09:32:55 -634.252555 0.1030 BFGS: 58 09:32:55 -634.256694 0.1059 BFGS: 59 09:32:55 -634.260835 0.1229 BFGS: 60 09:32:55 -634.268222 0.1642 BFGS: 61 09:32:55 -634.276689 0.2123 BFGS: 62 09:32:55 -634.289064 0.2236 BFGS: 63 09:32:55 -634.312206 0.2162 BFGS: 64 09:32:55 -634.331566 0.2989 BFGS: 65 09:32:56 -634.350778 0.1377 BFGS: 66 09:32:56 -634.375465 0.1218 BFGS: 67 09:32:56 -634.390059 0.1176 BFGS: 68 09:32:56 -634.401618 0.1179 BFGS: 69 09:32:56 -634.411892 0.1243 BFGS: 70 09:32:56 -634.421425 0.1285 BFGS: 71 09:32:56 -634.430466 0.1305 BFGS: 72 09:32:56 -634.439100 0.1309 BFGS: 73 09:32:56 -634.447358 0.1297 BFGS: 74 09:32:56 -634.455228 0.1270 BFGS: 75 09:32:56 -634.462696 0.1272 BFGS: 76 09:32:56 -634.469742 0.1286 BFGS: 77 09:32:56 -634.476368 0.1294 BFGS: 78 09:32:56 -634.482573 0.1295 BFGS: 79 09:32:56 -634.488398 0.1288 BFGS: 80 09:32:56 -634.494237 0.1274 BFGS: 81 09:32:56 -634.498794 0.1264 BFGS: 82 09:32:57 -634.503438 0.1244 BFGS: 83 09:32:57 -634.508187 0.1214 BFGS: 84 09:32:57 -634.513558 0.1176 BFGS: 85 09:32:57 -634.524233 0.3825 BFGS: 86 09:32:57 -634.528829 0.3746 BFGS: 87 09:32:57 -634.534120 0.3587 BFGS: 88 09:32:57 -634.542575 0.4307 BFGS: 89 09:32:57 -634.564136 0.3548 BFGS: 90 09:32:57 -634.586379 0.3262 BFGS: 91 09:32:57 -634.606608 0.3222 BFGS: 92 09:32:57 -634.623820 0.3164 BFGS: 93 09:32:57 -634.629517 0.3086 BFGS: 94 09:32:57 -634.634134 0.3000 BFGS: 95 09:32:57 -634.638707 0.2900 BFGS: 96 09:32:57 -634.643334 0.2789 BFGS: 97 09:32:57 -634.649640 0.2648 BFGS: 98 09:32:57 -634.654357 0.2513 BFGS: 99 09:32:57 -634.659038 0.2368 BFGS: 100 09:32:57 -634.663854 0.2212 BFGS: 101 09:32:58 -634.668874 0.2047 BFGS: 102 09:32:58 -634.674227 0.1870 BFGS: 103 09:32:58 -634.680573 0.1682 BFGS: 104 09:32:58 -634.689117 0.1474 BFGS: 105 09:32:58 -634.694533 0.1403 BFGS: 106 09:32:58 -634.699973 0.1387 BFGS: 107 09:32:58 -634.703727 0.1552 BFGS: 108 09:32:58 -634.707181 0.1805 BFGS: 109 09:32:58 -634.711097 0.2030 BFGS: 110 09:32:58 -634.718130 0.2508 BFGS: 111 09:32:58 -634.718755 0.2364 BFGS: 112 09:32:58 -634.720175 0.2279 BFGS: 113 09:32:58 -634.721636 0.2244 BFGS: 114 09:32:58 -634.722769 0.2238 BFGS: 115 09:32:58 -634.723513 0.2253 BFGS: 116 09:32:58 -634.724203 0.2273 BFGS: 117 09:32:58 -634.721842 0.2319 BFGS: 118 09:32:59 -634.723677 0.2294 BFGS: 119 09:32:59 -634.725257 0.2244 BFGS: 120 09:32:59 -634.726124 0.2150 BFGS: 121 09:32:59 -634.726337 0.2003 BFGS: 122 09:32:59 -634.725672 0.1804 BFGS: 123 09:32:59 -634.724261 0.1576 BFGS: 124 09:32:59 -634.723833 0.1445 BFGS: 125 09:32:59 -634.724081 0.1329 BFGS: 126 09:32:59 -634.721728 0.1173 BFGS: 127 09:32:59 -634.723452 0.1266 BFGS: 128 09:32:59 -634.724633 0.1363 BFGS: 129 09:32:59 -634.725466 0.1419 BFGS: 130 09:32:59 -634.725853 0.1428 BFGS: 131 09:32:59 -634.726541 0.1359 BFGS: 132 09:32:59 -634.727603 0.1223 BFGS: 133 09:32:59 -634.730130 0.1068 BFGS: 134 09:32:59 -634.733626 0.0952 BFGS: 135 09:33:00 -634.737822 0.0909 BFGS: 136 09:33:00 -634.741486 0.0923 BFGS: 137 09:33:00 -634.744453 0.0938 BFGS: 138 09:33:00 -634.746216 0.0901 BFGS: 139 09:33:00 -634.747434 0.0794 BFGS: 140 09:33:00 -634.748473 0.0624 BFGS: 141 09:33:00 -634.747608 0.0568 BFGS: 142 09:33:00 -634.748654 0.0365 BFGS: 143 09:33:00 -634.750373 0.0336 BFGS: 144 09:33:00 -634.751117 0.0260 BFGS: 145 09:33:00 -634.751750 0.0279 BFGS: 146 09:33:00 -634.751620 0.0340 BFGS: 147 09:33:00 -634.751183 0.0297 BFGS: 148 09:33:00 -634.750851 0.0263 BFGS: 149 09:33:00 -634.750703 0.0273 BFGS: 150 09:33:00 -634.750925 0.0347 BFGS: 151 09:33:00 -634.751583 0.0394 BFGS: 152 09:33:01 -634.752590 0.0456 BFGS: 153 09:33:01 -634.754837 0.0769 BFGS: 154 09:33:01 -634.754576 0.0498 BFGS: 155 09:33:01 -634.754380 0.0305 BFGS: 156 09:33:01 -634.754092 0.0290 BFGS: 157 09:33:01 -634.754018 0.0289 BFGS: 158 09:33:01 -634.754234 0.0291 BFGS: 159 09:33:01 -634.754759 0.0412 BFGS: 160 09:33:01 -634.755477 0.0276 BFGS: 161 09:33:01 -634.756213 0.0272 BFGS: 162 09:33:01 -634.757532 0.0261 BFGS: 163 09:33:01 -634.758344 0.0254 BFGS: 164 09:33:01 -634.759031 0.0252 BFGS: 165 09:33:01 -634.759199 0.0256 BFGS: 166 09:33:01 -634.758844 0.0265 BFGS: 167 09:33:01 -634.758025 0.0322 BFGS: 168 09:33:02 -634.756833 0.0384 BFGS: 169 09:33:02 -634.753884 0.0440 BFGS: 170 09:33:02 -634.753898 0.0492 BFGS: 171 09:33:02 -634.753740 0.0413 BFGS: 172 09:33:02 -634.754556 0.0346 BFGS: 173 09:33:02 -634.755571 0.0323 BFGS: 174 09:33:02 -634.756523 0.0305 BFGS: 175 09:33:02 -634.757337 0.0254 BFGS: 176 09:33:02 -634.757858 0.0235 BFGS: 177 09:33:02 -634.757920 0.0248 BFGS: 178 09:33:02 -634.757774 0.0263 BFGS: 179 09:33:02 -634.757532 0.0281 BFGS: 180 09:33:02 -634.757448 0.0284 BFGS: 181 09:33:02 -634.757375 0.0286 BFGS: 182 09:33:02 -634.757351 0.0284 BFGS: 183 09:33:02 -634.757380 0.0282 BFGS: 184 09:33:02 -634.757394 0.0281 BFGS: 185 09:33:03 -634.757409 0.0280 BFGS: 186 09:33:03 -634.757398 0.0280 BFGS: 187 09:33:03 -634.757363 0.0280 BFGS: 188 09:33:03 -634.757310 0.0280 BFGS: 189 09:33:03 -634.757253 0.0281 BFGS: 190 09:33:03 -634.757209 0.0282 BFGS: 191 09:33:03 -634.757181 0.0282 BFGS: 192 09:33:03 -634.757170 0.0282 BFGS: 193 09:33:03 -634.757170 0.0283 BFGS: 194 09:33:03 -634.757172 0.0283 BFGS: 195 09:33:03 -634.757175 0.0282 BFGS: 196 09:33:03 -634.757176 0.0282 BFGS: 197 09:33:03 -634.757176 0.0282 BFGS: 198 09:33:03 -634.757175 0.0282 BFGS: 199 09:33:03 -634.757174 0.0282 BFGS: 200 09:33:03 -634.757174 0.0282 BFGS: 201 09:33:03 -634.757173 0.0282 BFGS: 202 09:33:03 -634.757173 0.0282 BFGS: 203 09:33:04 -634.757173 0.0282 BFGS: 204 09:33:04 -634.757173 0.0282 BFGS: 205 09:33:04 -634.757173 0.0282 BFGS: 206 09:33:04 -634.757173 0.0282 BFGS: 207 09:33:04 -634.757174 0.0282 BFGS: 208 09:33:04 -634.757174 0.0282 BFGS: 209 09:33:04 -634.757174 0.0282 BFGS: 210 09:33:04 -634.757174 0.0282 BFGS: 211 09:33:04 -634.757175 0.0282 BFGS: 212 09:33:04 -634.757175 0.0282 BFGS: 213 09:33:04 -634.757176 0.0283 BFGS: 214 09:33:04 -634.757178 0.0283 BFGS: 215 09:33:04 -634.757180 0.0284 BFGS: 216 09:33:04 -634.757184 0.0285 BFGS: 217 09:33:04 -634.757192 0.0287 BFGS: 218 09:33:04 -634.757208 0.0290 BFGS: 219 09:33:04 -634.757243 0.0307 BFGS: 220 09:33:05 -634.757324 0.0404 BFGS: 221 09:33:05 -634.757509 0.0543 BFGS: 222 09:33:05 -634.757912 0.0706 BFGS: 223 09:33:05 -634.758649 0.0793 BFGS: 224 09:33:05 -634.759553 0.0616 BFGS: 225 09:33:05 -634.760039 0.0236 BFGS: 226 09:33:05 -634.760022 0.0035 BFGS: 227 09:33:05 -634.759960 0.0002 BFGS: 228 09:33:05 -634.759951 0.0000 BFGS: 229 09:33:05 -634.759951 0.0000 BFGS: 230 09:33:05 -634.759951 0.0000 BFGS: 231 09:33:05 -634.759951 0.0000 BFGS: 232 09:33:05 -634.759951 0.0000 BFGS: 233 09:33:05 -634.759951 0.0000 BFGS: 234 09:33:05 -634.759951 0.0000 BFGS: 235 09:33:05 -634.759951 0.0000 BFGS: 236 09:33:06 -634.759951 0.0000 BFGS: 237 09:33:06 -634.759951 0.0000 BFGS: 238 09:33:06 -634.759951 0.0000 BFGS: 239 09:33:06 -634.759951 0.0000 BFGS: 240 09:33:06 -634.759951 0.0000 BFGS: 241 09:33:06 -634.759952 0.0000 BFGS: 242 09:33:06 -634.759952 0.0000 BFGS: 243 09:33:06 -634.759952 0.0000 BFGS: 244 09:33:06 -634.759951 0.0000 BFGS: 245 09:33:06 -634.759951 0.0000 BFGS: 246 09:33:06 -634.759951 0.0000 BFGS: 247 09:33:06 -634.759951 0.0000 BFGS: 248 09:33:06 -634.759951 0.0000 BFGS: 249 09:33:06 -634.759951 0.0000 BFGS: 250 09:33:06 -634.759951 0.0000 BFGS: 251 09:33:06 -634.759951 0.0000 BFGS: 252 09:33:06 -634.759951 0.0000 BFGS: 253 09:33:07 -634.759951 0.0000 BFGS: 254 09:33:07 -634.759951 0.0000 BFGS: 255 09:33:07 -634.759951 0.0000 BFGS: 256 09:33:07 -634.759951 0.0000 BFGS: 257 09:33:07 -634.759951 0.0000 BFGS: 258 09:33:07 -634.759951 0.0000 BFGS: 259 09:33:07 -634.759951 0.0000 BFGS: 260 09:33:07 -634.759951 0.0000 BFGS: 261 09:33:07 -634.759951 0.0000 BFGS: 262 09:33:07 -634.759951 0.0000 BFGS: 263 09:33:07 -634.759951 0.0000 BFGS: 264 09:33:07 -634.759951 0.0000 BFGS: 265 09:33:07 -634.759951 0.0000 BFGS: 266 09:33:07 -634.759951 0.0000 BFGS: 267 09:33:07 -634.759951 0.0000 BFGS: 268 09:33:07 -634.759951 0.0000 BFGS: 269 09:33:07 -634.759951 0.0000 BFGS: 270 09:33:08 -634.759951 0.0000 BFGS: 271 09:33:08 -634.759951 0.0000 BFGS: 272 09:33:08 -634.759951 0.0000 BFGS: 273 09:33:08 -634.759952 0.0000 BFGS: 274 09:33:08 -634.759951 0.0000 BFGS: 275 09:33:08 -634.759951 0.0000 BFGS: 276 09:33:08 -634.759951 0.0000 BFGS: 277 09:33:08 -634.759951 0.0000 BFGS: 278 09:33:08 -634.759951 0.0000 BFGS: 279 09:33:08 -634.759951 0.0000 BFGS: 280 09:33:08 -634.759951 0.0000 BFGS: 281 09:33:08 -634.759951 0.0000 BFGS: 282 09:33:08 -634.759951 0.0000 BFGS: 283 09:33:08 -634.759951 0.0000 BFGS: 284 09:33:08 -634.759951 0.0000 BFGS: 285 09:33:08 -634.759951 0.0000 BFGS: 286 09:33:08 -634.759951 0.0000 BFGS: 287 09:33:09 -634.759951 0.0000 BFGS: 288 09:33:09 -634.759951 0.0000 BFGS: 289 09:33:09 -634.759951 0.0000 BFGS: 290 09:33:09 -634.759951 0.0000 BFGS: 291 09:33:09 -634.759951 0.0000 BFGS: 292 09:33:09 -634.759951 0.0000 BFGS: 293 09:33:09 -634.759951 0.0000 BFGS: 294 09:33:09 -634.759951 0.0000 BFGS: 295 09:33:09 -634.759951 0.0000 BFGS: 296 09:33:09 -634.759951 0.0000 BFGS: 297 09:33:09 -634.759951 0.0000 BFGS: 298 09:33:09 -634.759951 0.0000 BFGS: 299 09:33:09 -634.759951 0.0000 BFGS: 300 09:33:09 -634.759951 0.0000 BFGS: 301 09:33:09 -634.759951 0.0000 BFGS: 302 09:33:09 -634.759951 0.0000 BFGS: 303 09:33:10 -634.759951 0.0000 BFGS: 304 09:33:10 -634.759951 0.0000 BFGS: 305 09:33:10 -634.759951 0.0000 BFGS: 306 09:33:10 -634.759951 0.0000 BFGS: 307 09:33:10 -634.759951 0.0000 BFGS: 308 09:33:10 -634.759951 0.0000 BFGS: 309 09:33:10 -634.759951 0.0000 BFGS: 310 09:33:10 -634.759951 0.0000 BFGS: 311 09:33:10 -634.759951 0.0000 BFGS: 312 09:33:10 -634.759951 0.0000 BFGS: 313 09:33:10 -634.759951 0.0000 BFGS: 314 09:33:10 -634.759951 0.0000 BFGS: 315 09:33:10 -634.759951 0.0000 BFGS: 316 09:33:10 -634.759951 0.0000 BFGS: 317 09:33:10 -634.759951 0.0000 BFGS: 318 09:33:10 -634.759951 0.0000 BFGS: 319 09:33:10 -634.759951 0.0000 BFGS: 320 09:33:11 -634.759951 0.0000 BFGS: 321 09:33:11 -634.759951 0.0000 BFGS: 322 09:33:11 -634.759951 0.0000 BFGS: 323 09:33:11 -634.759951 0.0000 BFGS: 324 09:33:11 -634.759951 0.0000 BFGS: 325 09:33:11 -634.759951 0.0000 BFGS: 326 09:33:11 -634.759951 0.0000 BFGS: 327 09:33:11 -634.759951 0.0000 BFGS: 328 09:33:11 -634.759951 0.0000 BFGS: 329 09:33:11 -634.759951 0.0000 BFGS: 330 09:33:11 -634.759951 0.0000 BFGS: 331 09:33:11 -634.759951 0.0000 BFGS: 332 09:33:11 -634.759951 0.0000 BFGS: 333 09:33:11 -634.759951 0.0000 BFGS: 334 09:33:11 -634.759951 0.0000 BFGS: 335 09:33:11 -634.759951 0.0000 BFGS: 336 09:33:11 -634.759951 0.0000 BFGS: 337 09:33:12 -634.759951 0.0000 BFGS: 338 09:33:12 -634.759951 0.0000 BFGS: 339 09:33:12 -634.759951 0.0000 BFGS: 340 09:33:12 -634.759951 0.0000 BFGS: 341 09:33:12 -634.759951 0.0000 BFGS: 342 09:33:12 -634.759951 0.0000 BFGS: 343 09:33:12 -634.759951 0.0000 BFGS: 344 09:33:12 -634.759951 0.0000 BFGS: 345 09:33:12 -634.759951 0.0000 BFGS: 346 09:33:12 -634.759951 0.0000 BFGS: 347 09:33:12 -634.759951 0.0000 BFGS: 348 09:33:12 -634.759951 0.0000 BFGS: 349 09:33:12 -634.759951 0.0000 BFGS: 350 09:33:12 -634.759951 0.0000 BFGS: 351 09:33:12 -634.759951 0.0000 BFGS: 352 09:33:12 -634.759951 0.0000 BFGS: 353 09:33:12 -634.759951 0.0000 BFGS: 354 09:33:13 -634.759951 0.0000 BFGS: 355 09:33:13 -634.759951 0.0000 BFGS: 356 09:33:13 -634.759951 0.0000 BFGS: 357 09:33:13 -634.759951 0.0000 Minimization converged after 357 steps. Maximum force component: 7.673502617279512e-09 eV/Angstrom Maximum stress component: 6.818385294303683e-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', '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 = [[9.16826229e-02 2.51744039e-34 1.22937811e-33] [9.08317377e-01 6.00724669e-33 5.84270260e-33] [5.91682623e-01 5.00000000e-01 5.52297541e-34] [4.08317377e-01 5.00000000e-01 5.95571450e-33] [3.02683880e-01 2.55393670e-35 0.00000000e+00] [6.97316120e-01 4.72828754e-35 0.00000000e+00] [8.02683880e-01 5.00000000e-01 0.00000000e+00] [1.97316120e-01 5.00000000e-01 0.00000000e+00] [1.74337224e-16 2.18481244e-01 5.00000000e-01] [1.74337224e-16 7.81518756e-01 5.00000000e-01] [5.00000000e-01 7.18481244e-01 5.00000000e-01] [5.00000000e-01 2.81518756e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.54002337e-01] [7.50000000e-01 7.50000000e-01 4.54002337e-01] [7.50000000e-01 2.50000000e-01 5.45997663e-01] [2.50000000e-01 7.50000000e-01 5.45997663e-01] [6.88682317e-01 8.42467071e-01 1.09238936e-01] [3.11317683e-01 1.57532929e-01 1.09238936e-01] [3.11317683e-01 8.42467071e-01 8.90761064e-01] [6.88682317e-01 1.57532929e-01 8.90761064e-01] [1.88682317e-01 3.42467071e-01 1.09238936e-01] [8.11317683e-01 6.57532929e-01 1.09238936e-01] [8.11317683e-01 3.42467071e-01 8.90761064e-01] [1.88682317e-01 6.57532929e-01 8.90761064e-01] [7.08578857e-01 8.89850140e-01 6.11544242e-01] [2.91421143e-01 1.10149860e-01 6.11544242e-01] [2.91421143e-01 8.89850140e-01 3.88455758e-01] [7.08578857e-01 1.10149860e-01 3.88455758e-01] [2.08578857e-01 3.89850140e-01 6.11544242e-01] [7.91421143e-01 6.10149860e-01 6.11544242e-01] [7.91421143e-01 3.89850140e-01 3.88455758e-01] [2.08578857e-01 6.10149860e-01 3.88455758e-01] [6.23466853e-01 7.66739709e-01 4.97953576e-01] [3.76533147e-01 2.33260291e-01 4.97953576e-01] [3.76533147e-01 7.66739709e-01 5.02046424e-01] [6.23466853e-01 2.33260291e-01 5.02046424e-01] [1.23466853e-01 2.66739709e-01 4.97953576e-01] [8.76533147e-01 7.33260291e-01 4.97953576e-01] [8.76533147e-01 2.66739709e-01 5.02046424e-01] [1.23466853e-01 7.33260291e-01 5.02046424e-01] [5.84967990e-01 6.53947632e-01 1.54057912e-01] [4.15032010e-01 3.46052368e-01 1.54057912e-01] [4.15032010e-01 6.53947632e-01 8.45942088e-01] [5.84967990e-01 3.46052368e-01 8.45942088e-01] [8.49679904e-02 1.53947632e-01 1.54057912e-01] [9.15032010e-01 8.46052368e-01 1.54057912e-01] [9.15032010e-01 1.53947632e-01 8.45942088e-01] [8.49679904e-02 8.46052368e-01 8.45942088e-01] [5.96750504e-01 6.17980192e-01 6.49093360e-01] [4.03249496e-01 3.82019808e-01 6.49093360e-01] [4.03249496e-01 6.17980192e-01 3.50906640e-01] [5.96750504e-01 3.82019808e-01 3.50906640e-01] [9.67505042e-02 1.17980192e-01 6.49093360e-01] [9.03249496e-01 8.82019808e-01 6.49093360e-01] [9.03249496e-01 1.17980192e-01 3.50906640e-01] [9.67505042e-02 8.82019808e-01 3.50906640e-01] [1.97626010e-01 9.35468190e-02 9.77931836e-01] [8.02373990e-01 9.06453181e-01 9.77931836e-01] [8.02373990e-01 9.35468190e-02 2.20681635e-02] [1.97626010e-01 9.06453181e-01 2.20681635e-02] [6.97626010e-01 5.93546819e-01 9.77931836e-01] [3.02373990e-01 4.06453181e-01 9.77931836e-01] [3.02373990e-01 5.93546819e-01 2.20681635e-02] [6.97626010e-01 4.06453181e-01 2.20681635e-02] [6.90979044e-01 8.14849273e-01 4.16632694e-01] [3.09020956e-01 1.85150727e-01 4.16632694e-01] [3.09020956e-01 8.14849273e-01 5.83367306e-01] [6.90979044e-01 1.85150727e-01 5.83367306e-01] [1.90979044e-01 3.14849273e-01 4.16632694e-01] [8.09020956e-01 6.85150727e-01 4.16632694e-01] [8.09020956e-01 3.14849273e-01 5.83367306e-01] [1.90979044e-01 6.85150727e-01 5.83367306e-01] [5.74766118e-01 6.89689171e-01 4.49693903e-01] [4.25233882e-01 3.10310829e-01 4.49693903e-01] [4.25233882e-01 6.89689171e-01 5.50306097e-01] [5.74766118e-01 3.10310829e-01 5.50306097e-01] [7.47661177e-02 1.89689171e-01 4.49693903e-01] [9.25233882e-01 8.10310829e-01 4.49693903e-01] [9.25233882e-01 1.89689171e-01 5.50306097e-01] [7.47661177e-02 8.10310829e-01 5.50306097e-01] [1.17419155e-01 9.06318924e-02 9.45821241e-01] [8.82580845e-01 9.09368108e-01 9.45821241e-01] [8.82580845e-01 9.06318924e-02 5.41787595e-02] [1.17419155e-01 9.09368108e-01 5.41787595e-02] [6.17419155e-01 5.90631892e-01 9.45821241e-01] [3.82580845e-01 4.09368108e-01 9.45821241e-01] [3.82580845e-01 5.90631892e-01 5.41787595e-02] [6.17419155e-01 4.09368108e-01 5.41787595e-02] [2.77114710e-01 8.98868783e-02 9.21476726e-01] [7.22885290e-01 9.10113122e-01 9.21476726e-01] [7.22885290e-01 8.98868783e-02 7.85232736e-02] [2.77114710e-01 9.10113122e-01 7.85232736e-02] [7.77114710e-01 5.89886878e-01 9.21476726e-01] [2.22885290e-01 4.10113122e-01 9.21476726e-01] [2.22885290e-01 5.89886878e-01 7.85232736e-02] [7.77114710e-01 4.10113122e-01 7.85232736e-02]] cellpar = Cell([19.7108925629537, 16.323348659693476, 4.97665153162143]) forces = [[ 2.45336683e-09 0.00000000e+00 0.00000000e+00] [-2.45336683e-09 0.00000000e+00 0.00000000e+00] [ 2.45336683e-09 0.00000000e+00 0.00000000e+00] [-2.45336683e-09 0.00000000e+00 0.00000000e+00] [ 7.01592846e-09 0.00000000e+00 0.00000000e+00] [-7.01592846e-09 0.00000000e+00 0.00000000e+00] [ 7.01592846e-09 0.00000000e+00 0.00000000e+00] [-7.01592846e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 8.20766767e-10 0.00000000e+00] [ 0.00000000e+00 -8.20766767e-10 0.00000000e+00] [ 0.00000000e+00 8.20766767e-10 0.00000000e+00] [ 0.00000000e+00 -8.20766767e-10 0.00000000e+00] [ 1.63044682e-23 -1.35023575e-23 -8.07230600e-10] [ 0.00000000e+00 0.00000000e+00 -8.07230600e-10] [-8.15223409e-24 0.00000000e+00 8.07230600e-10] [ 8.15223409e-24 1.35023575e-23 8.07230600e-10] [-3.98527423e-09 -2.63658913e-09 -2.99539167e-10] [ 3.98527423e-09 2.63658913e-09 -2.99539167e-10] [ 3.98527423e-09 -2.63658913e-09 2.99539167e-10] [-3.98527423e-09 2.63658913e-09 2.99539167e-10] [-3.98527423e-09 -2.63658913e-09 -2.99539167e-10] [ 3.98527423e-09 2.63658913e-09 -2.99539167e-10] [ 3.98527423e-09 -2.63658913e-09 2.99539167e-10] [-3.98527423e-09 2.63658913e-09 2.99539167e-10] [-1.65688222e-09 3.00979858e-11 -2.31664234e-09] [ 1.65688222e-09 -3.00979858e-11 -2.31664234e-09] [ 1.65688222e-09 3.00979858e-11 2.31664234e-09] [-1.65688222e-09 -3.00979858e-11 2.31664234e-09] [-1.65688222e-09 3.00979858e-11 -2.31664234e-09] [ 1.65688222e-09 -3.00979858e-11 -2.31664234e-09] [ 1.65688222e-09 3.00979858e-11 2.31664234e-09] [-1.65688222e-09 -3.00979858e-11 2.31664234e-09] [-2.54777011e-09 -1.78778835e-09 -1.47725027e-09] [ 2.54777011e-09 1.78778835e-09 -1.47725027e-09] [ 2.54777011e-09 -1.78778835e-09 1.47725027e-09] [-2.54777011e-09 1.78778835e-09 1.47725027e-09] [-2.54777011e-09 -1.78778835e-09 -1.47725027e-09] [ 2.54777011e-09 1.78778835e-09 -1.47725027e-09] [ 2.54777011e-09 -1.78778835e-09 1.47725027e-09] [-2.54777011e-09 1.78778835e-09 1.47725027e-09] [ 1.35802432e-09 3.44499787e-10 2.89163459e-09] [-1.35802432e-09 -3.44499787e-10 2.89163459e-09] [-1.35802432e-09 3.44499787e-10 -2.89163459e-09] [ 1.35802432e-09 -3.44499787e-10 -2.89163459e-09] [ 1.35802432e-09 3.44499787e-10 2.89163459e-09] [-1.35802432e-09 -3.44499787e-10 2.89163459e-09] [-1.35802432e-09 3.44499787e-10 -2.89163459e-09] [ 1.35802432e-09 -3.44499787e-10 -2.89163459e-09] [-5.57037722e-10 5.03102442e-09 1.45583128e-09] [ 5.57037722e-10 -5.03102442e-09 1.45583128e-09] [ 5.57037722e-10 5.03102442e-09 -1.45583128e-09] [-5.57037722e-10 -5.03102442e-09 -1.45583128e-09] [-5.57037722e-10 5.03102442e-09 1.45583128e-09] [ 5.57037722e-10 -5.03102442e-09 1.45583128e-09] [ 5.57037722e-10 5.03102442e-09 -1.45583128e-09] [-5.57037722e-10 -5.03102442e-09 -1.45583128e-09] [-3.14882705e-09 -1.21914078e-10 1.26383165e-09] [ 3.14882705e-09 1.21914078e-10 1.26383165e-09] [ 3.14882705e-09 -1.21914078e-10 -1.26383165e-09] [-3.14882705e-09 1.21914078e-10 -1.26383165e-09] [-3.14882705e-09 -1.21914078e-10 1.26383165e-09] [ 3.14882705e-09 1.21914078e-10 1.26383165e-09] [ 3.14882705e-09 -1.21914078e-10 -1.26383165e-09] [-3.14882705e-09 1.21914078e-10 -1.26383165e-09] [ 2.14643050e-10 3.15024745e-10 4.49878956e-09] [-2.14643050e-10 -3.15024745e-10 4.49878956e-09] [-2.14643050e-10 3.15024745e-10 -4.49878956e-09] [ 2.14643050e-10 -3.15024745e-10 -4.49878956e-09] [ 2.14643050e-10 3.15024745e-10 4.49878956e-09] [-2.14643050e-10 -3.15024745e-10 4.49878956e-09] [-2.14643050e-10 3.15024745e-10 -4.49878956e-09] [ 2.14643050e-10 -3.15024745e-10 -4.49878956e-09] [ 3.56886168e-09 -7.67350262e-09 -3.26857031e-10] [-3.56886168e-09 7.67350262e-09 -3.26857031e-10] [-3.56886168e-09 -7.67350262e-09 3.26857031e-10] [ 3.56886168e-09 7.67350262e-09 3.26857031e-10] [ 3.56886168e-09 -7.67350262e-09 -3.26857031e-10] [-3.56886168e-09 7.67350262e-09 -3.26857031e-10] [-3.56886168e-09 -7.67350262e-09 3.26857031e-10] [ 3.56886168e-09 7.67350262e-09 3.26857031e-10] [-4.61943165e-09 2.57458611e-09 -2.82770933e-09] [ 4.61943165e-09 -2.57458611e-09 -2.82770933e-09] [ 4.61943165e-09 2.57458611e-09 2.82770933e-09] [-4.61943165e-09 -2.57458611e-09 2.82770933e-09] [-4.61943165e-09 2.57458611e-09 -2.82770933e-09] [ 4.61943165e-09 -2.57458611e-09 -2.82770933e-09] [ 4.61943165e-09 2.57458611e-09 2.82770933e-09] [-4.61943165e-09 -2.57458611e-09 2.82770933e-09] [-5.08932161e-09 2.95470330e-09 -3.73560531e-09] [ 5.08932161e-09 -2.95470330e-09 -3.73560531e-09] [ 5.08932161e-09 2.95470330e-09 3.73560531e-09] [-5.08932161e-09 -2.95470330e-09 3.73560531e-09] [-5.08932161e-09 2.95470330e-09 -3.73560531e-09] [ 5.08932161e-09 -2.95470330e-09 -3.73560531e-09] [ 5.08932161e-09 2.95470330e-09 3.73560531e-09] [-5.08932161e-09 -2.95470330e-09 3.73560531e-09]] stress = [6.97618215e-12 1.43390899e-11 6.81838529e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.516069725698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0