element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', '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', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 16:43:26 -753.941634 1.7564 BFGS: 1 16:43:27 -754.398756 0.8804 BFGS: 2 16:43:27 -754.630864 0.5611 BFGS: 3 16:43:27 -754.736357 0.4767 BFGS: 4 16:43:27 -754.815691 0.4588 BFGS: 5 16:43:27 -754.885475 0.4545 BFGS: 6 16:43:27 -754.984570 0.4588 BFGS: 7 16:43:28 -755.071427 0.5022 BFGS: 8 16:43:28 -755.151575 0.5495 BFGS: 9 16:43:28 -755.224536 0.5935 BFGS: 10 16:43:28 -755.291329 0.6311 BFGS: 11 16:43:28 -755.353949 0.6620 BFGS: 12 16:43:29 -755.414040 0.6865 BFGS: 13 16:43:29 -755.472642 0.7055 BFGS: 14 16:43:29 -755.530286 0.7198 BFGS: 15 16:43:29 -755.587223 0.7302 BFGS: 16 16:43:29 -755.643524 0.7371 BFGS: 17 16:43:30 -755.699270 0.7414 BFGS: 18 16:43:30 -755.754460 0.7430 BFGS: 19 16:43:30 -755.809098 0.7424 BFGS: 20 16:43:31 -755.863207 0.7400 BFGS: 21 16:43:32 -755.916783 0.7357 BFGS: 22 16:43:32 -755.969815 0.7298 BFGS: 23 16:43:33 -756.022375 0.7228 BFGS: 24 16:43:33 -756.074425 0.7150 BFGS: 25 16:43:35 -756.125960 0.7066 BFGS: 26 16:43:35 -756.176994 0.6974 BFGS: 27 16:43:36 -756.227522 0.6874 BFGS: 28 16:43:38 -756.277557 0.6766 BFGS: 29 16:43:40 -756.327084 0.6654 BFGS: 30 16:43:42 -756.376092 0.6541 BFGS: 31 16:43:43 -756.424556 0.6429 BFGS: 32 16:43:46 -756.472474 0.6316 BFGS: 33 16:43:47 -756.519870 0.6201 BFGS: 34 16:43:49 -756.566758 0.6085 BFGS: 35 16:43:50 -756.613143 0.5968 BFGS: 36 16:43:51 -756.659044 0.5850 BFGS: 37 16:43:53 -756.704445 0.5731 BFGS: 38 16:43:56 -756.749353 0.5612 BFGS: 39 16:43:56 -756.793750 0.5490 BFGS: 40 16:43:57 -756.837669 0.5365 BFGS: 41 16:43:58 -756.881099 0.5239 BFGS: 42 16:44:00 -756.924020 0.5113 BFGS: 43 16:44:01 -756.966414 0.4986 BFGS: 44 16:44:02 -757.008285 0.4861 BFGS: 45 16:44:03 -757.049600 0.4735 BFGS: 46 16:44:04 -757.090357 0.4608 BFGS: 47 16:44:05 -757.130555 0.4481 BFGS: 48 16:44:07 -757.170206 0.4353 BFGS: 49 16:44:07 -757.209325 0.4224 BFGS: 50 16:44:09 -757.247874 0.4096 BFGS: 51 16:44:09 -757.285847 0.3968 BFGS: 52 16:44:10 -757.323248 0.3841 BFGS: 53 16:44:11 -757.360056 0.3714 BFGS: 54 16:44:11 -757.396266 0.3586 BFGS: 55 16:44:12 -757.431893 0.3458 BFGS: 56 16:44:13 -757.466906 0.3330 BFGS: 57 16:44:15 -757.501309 0.3203 BFGS: 58 16:44:15 -757.535081 0.3078 BFGS: 59 16:44:16 -757.568230 0.2995 BFGS: 60 16:44:18 -757.600717 0.2923 BFGS: 61 16:44:19 -757.632551 0.2850 BFGS: 62 16:44:21 -757.663701 0.2776 BFGS: 63 16:44:22 -757.694167 0.2700 BFGS: 64 16:44:23 -757.723951 0.2625 BFGS: 65 16:44:24 -757.753045 0.2549 BFGS: 66 16:44:26 -757.781425 0.2470 BFGS: 67 16:44:27 -757.809077 0.2390 BFGS: 68 16:44:30 -757.835993 0.2308 BFGS: 69 16:44:32 -757.862153 0.2224 BFGS: 70 16:44:33 -757.887557 0.2141 BFGS: 71 16:44:34 -757.912190 0.2055 BFGS: 72 16:44:35 -757.936016 0.1967 BFGS: 73 16:44:36 -757.959024 0.1876 BFGS: 74 16:44:37 -757.981178 0.1784 BFGS: 75 16:44:38 -758.002493 0.1691 BFGS: 76 16:44:38 -758.022934 0.1596 BFGS: 77 16:44:39 -758.042495 0.1539 BFGS: 78 16:44:42 -758.061166 0.1542 BFGS: 79 16:44:43 -758.078940 0.1542 BFGS: 80 16:44:45 -758.095789 0.1537 BFGS: 81 16:44:47 -758.111684 0.1527 BFGS: 82 16:44:48 -758.126613 0.1510 BFGS: 83 16:44:48 -758.140536 0.1487 BFGS: 84 16:44:50 -758.153431 0.1456 BFGS: 85 16:44:51 -758.165306 0.1416 BFGS: 86 16:44:51 -758.176129 0.1366 BFGS: 87 16:44:52 -758.185896 0.1304 BFGS: 88 16:44:52 -758.194630 0.1443 BFGS: 89 16:44:53 -758.202405 0.1596 BFGS: 90 16:44:53 -758.209387 0.1750 BFGS: 91 16:44:54 -758.216088 0.1909 BFGS: 92 16:44:54 -758.223334 0.2038 BFGS: 93 16:44:55 -758.232430 0.2057 BFGS: 94 16:44:55 -758.244649 0.1947 BFGS: 95 16:44:56 -758.253762 0.1795 BFGS: 96 16:44:57 -758.261277 0.1632 BFGS: 97 16:44:57 -758.267702 0.1458 BFGS: 98 16:44:59 -758.273399 0.1336 BFGS: 99 16:45:00 -758.278798 0.1369 BFGS: 100 16:45:02 -758.284917 0.1392 BFGS: 101 16:45:03 -758.293223 0.1397 BFGS: 102 16:45:03 -758.305880 0.1365 BFGS: 103 16:45:04 -758.316168 0.1311 BFGS: 104 16:45:04 -758.325233 0.1248 BFGS: 105 16:45:05 -758.333566 0.1177 BFGS: 106 16:45:06 -758.341236 0.1143 BFGS: 107 16:45:06 -758.348218 0.1127 BFGS: 108 16:45:07 -758.354480 0.1094 BFGS: 109 16:45:08 -758.360035 0.1045 BFGS: 110 16:45:09 -758.364913 0.0978 BFGS: 111 16:45:09 -758.369202 0.0992 BFGS: 112 16:45:10 -758.373002 0.1060 BFGS: 113 16:45:10 -758.376498 0.1118 BFGS: 114 16:45:11 -758.379977 0.1160 BFGS: 115 16:45:11 -758.383857 0.1175 BFGS: 116 16:45:12 -758.389018 0.1131 BFGS: 117 16:45:13 -758.393643 0.1019 BFGS: 118 16:45:13 -758.398002 0.0870 BFGS: 119 16:45:14 -758.401675 0.0707 BFGS: 120 16:45:15 -758.404406 0.0552 BFGS: 121 16:45:16 -758.406162 0.0493 BFGS: 122 16:45:17 -758.408871 0.0575 BFGS: 123 16:45:17 -758.410945 0.0597 BFGS: 124 16:45:18 -758.412580 0.0558 BFGS: 125 16:45:19 -758.414223 0.0541 BFGS: 126 16:45:19 -758.416248 0.0542 BFGS: 127 16:45:21 -758.418801 0.0496 BFGS: 128 16:45:21 -758.421138 0.0592 BFGS: 129 16:45:22 -758.422929 0.0646 BFGS: 130 16:45:22 -758.424559 0.0579 BFGS: 131 16:45:23 -758.426804 0.0449 BFGS: 132 16:45:23 -758.429705 0.0516 BFGS: 133 16:45:24 -758.432051 0.0526 BFGS: 134 16:45:24 -758.434178 0.0515 BFGS: 135 16:45:25 -758.436323 0.0470 BFGS: 136 16:45:26 -758.438643 0.0491 BFGS: 137 16:45:27 -758.440640 0.0481 BFGS: 138 16:45:27 -758.442431 0.0406 BFGS: 139 16:45:28 -758.443850 0.0353 BFGS: 140 16:45:28 -758.444936 0.0393 BFGS: 141 16:45:29 -758.446169 0.0439 BFGS: 142 16:45:29 -758.447592 0.0448 BFGS: 143 16:45:29 -758.449009 0.0489 BFGS: 144 16:45:30 -758.450263 0.0460 BFGS: 145 16:45:31 -758.451644 0.0427 BFGS: 146 16:45:31 -758.453006 0.0471 BFGS: 147 16:45:31 -758.454281 0.0489 BFGS: 148 16:45:31 -758.455288 0.0431 BFGS: 149 16:45:32 -758.456238 0.0458 BFGS: 150 16:45:33 -758.457267 0.0473 BFGS: 151 16:45:33 -758.458292 0.0444 BFGS: 152 16:45:33 -758.459142 0.0422 BFGS: 153 16:45:34 -758.459894 0.0383 BFGS: 154 16:45:35 -758.460737 0.0406 BFGS: 155 16:45:35 -758.461708 0.0429 BFGS: 156 16:45:36 -758.462649 0.0423 BFGS: 157 16:45:38 -758.463437 0.0438 BFGS: 158 16:45:38 -758.464164 0.0348 BFGS: 159 16:45:39 -758.464941 0.0355 BFGS: 160 16:45:39 -758.465784 0.0419 BFGS: 161 16:45:40 -758.466662 0.0540 BFGS: 162 16:45:41 -758.467662 0.0575 BFGS: 163 16:45:41 -758.468949 0.0513 BFGS: 164 16:45:42 -758.470609 0.0498 BFGS: 165 16:45:42 -758.472349 0.0591 BFGS: 166 16:45:44 -758.474076 0.0657 BFGS: 167 16:45:44 -758.475850 0.0695 BFGS: 168 16:45:45 -758.477707 0.0742 BFGS: 169 16:45:45 -758.479571 0.0779 BFGS: 170 16:45:45 -758.481536 0.0808 BFGS: 171 16:45:46 -758.483500 0.0835 BFGS: 172 16:45:46 -758.485501 0.0860 BFGS: 173 16:45:47 -758.487610 0.0882 BFGS: 174 16:45:49 -758.489819 0.0968 BFGS: 175 16:45:49 -758.492107 0.1074 BFGS: 176 16:45:51 -758.494502 0.1176 BFGS: 177 16:45:54 -758.497001 0.1274 BFGS: 178 16:45:56 -758.499657 0.1358 BFGS: 179 16:45:57 -758.502419 0.1435 BFGS: 180 16:45:57 -758.505459 0.1463 BFGS: 181 16:45:57 -758.508069 0.1522 BFGS: 182 16:45:58 -758.511745 0.1343 BFGS: 183 16:45:59 -758.513740 0.1408 BFGS: 184 16:46:01 -758.516944 0.1291 BFGS: 185 16:46:01 -758.520248 0.1177 BFGS: 186 16:46:01 -758.524298 0.1069 BFGS: 187 16:46:02 -758.528829 0.1043 BFGS: 188 16:46:02 -758.533576 0.1017 BFGS: 189 16:46:03 -758.538204 0.0893 BFGS: 190 16:46:03 -758.542421 0.0699 BFGS: 191 16:46:05 -758.545439 0.0796 BFGS: 192 16:46:07 -758.547396 0.0761 BFGS: 193 16:46:07 -758.549351 0.0559 BFGS: 194 16:46:07 -758.550318 0.0427 BFGS: 195 16:46:09 -758.551365 0.0367 BFGS: 196 16:46:10 -758.552584 0.0357 BFGS: 197 16:46:12 -758.553514 0.0355 BFGS: 198 16:46:13 -758.554632 0.0458 BFGS: 199 16:46:14 -758.555641 0.0466 BFGS: 200 16:46:17 -758.556597 0.0389 BFGS: 201 16:46:18 -758.557351 0.0322 BFGS: 202 16:46:19 -758.557957 0.0302 BFGS: 203 16:46:19 -758.558461 0.0282 BFGS: 204 16:46:20 -758.558979 0.0288 BFGS: 205 16:46:21 -758.559553 0.0300 BFGS: 206 16:46:21 -758.560155 0.0332 BFGS: 207 16:46:22 -758.560726 0.0313 BFGS: 208 16:46:23 -758.561255 0.0331 BFGS: 209 16:46:24 -758.561767 0.0351 BFGS: 210 16:46:25 -758.562305 0.0333 BFGS: 211 16:46:25 -758.562897 0.0311 BFGS: 212 16:46:27 -758.563541 0.0315 BFGS: 213 16:46:28 -758.564191 0.0412 BFGS: 214 16:46:29 -758.564777 0.0416 BFGS: 215 16:46:30 -758.565291 0.0356 BFGS: 216 16:46:31 -758.565746 0.0377 BFGS: 217 16:46:32 -758.566142 0.0327 BFGS: 218 16:46:32 -758.566457 0.0311 BFGS: 219 16:46:33 -758.566713 0.0298 BFGS: 220 16:46:34 -758.566958 0.0287 BFGS: 221 16:46:35 -758.567242 0.0281 BFGS: 222 16:46:36 -758.567610 0.0272 BFGS: 223 16:46:36 -758.568119 0.0265 BFGS: 224 16:46:37 -758.568825 0.0315 BFGS: 225 16:46:39 -758.569710 0.0477 BFGS: 226 16:46:39 -758.570602 0.0501 BFGS: 227 16:46:40 -758.571326 0.0363 BFGS: 228 16:46:40 -758.571855 0.0265 BFGS: 229 16:46:40 -758.572267 0.0246 BFGS: 230 16:46:41 -758.572593 0.0163 BFGS: 231 16:46:42 -758.572841 0.0195 BFGS: 232 16:46:42 -758.573047 0.0172 BFGS: 233 16:46:43 -758.573243 0.0164 BFGS: 234 16:46:44 -758.573432 0.0168 BFGS: 235 16:46:44 -758.573602 0.0180 BFGS: 236 16:46:45 -758.573749 0.0171 BFGS: 237 16:46:45 -758.573883 0.0189 BFGS: 238 16:46:46 -758.574014 0.0177 BFGS: 239 16:46:46 -758.574122 0.0136 BFGS: 240 16:46:47 -758.574191 0.0092 BFGS: 241 16:46:48 -758.574226 0.0051 BFGS: 242 16:46:48 -758.574244 0.0029 BFGS: 243 16:46:48 -758.574252 0.0027 BFGS: 244 16:46:48 -758.574256 0.0026 BFGS: 245 16:46:48 -758.574258 0.0018 BFGS: 246 16:46:49 -758.574259 0.0010 BFGS: 247 16:46:49 -758.574260 0.0009 BFGS: 248 16:46:50 -758.574260 0.0009 BFGS: 249 16:46:51 -758.574260 0.0008 BFGS: 250 16:46:51 -758.574260 0.0006 BFGS: 251 16:46:52 -758.574261 0.0006 BFGS: 252 16:46:53 -758.574261 0.0006 BFGS: 253 16:46:54 -758.574261 0.0008 BFGS: 254 16:46:54 -758.574261 0.0007 BFGS: 255 16:46:54 -758.574262 0.0005 BFGS: 256 16:46:55 -758.574262 0.0004 BFGS: 257 16:46:55 -758.574262 0.0004 BFGS: 258 16:46:56 -758.574262 0.0003 BFGS: 259 16:46:56 -758.574262 0.0003 BFGS: 260 16:46:57 -758.574262 0.0002 BFGS: 261 16:46:57 -758.574262 0.0002 BFGS: 262 16:46:57 -758.574262 0.0001 BFGS: 263 16:46:58 -758.574262 0.0001 BFGS: 264 16:46:58 -758.574262 0.0001 BFGS: 265 16:46:58 -758.574262 0.0001 BFGS: 266 16:47:01 -758.574262 0.0001 BFGS: 267 16:47:02 -758.574262 0.0001 BFGS: 268 16:47:03 -758.574262 0.0001 BFGS: 269 16:47:04 -758.574262 0.0001 BFGS: 270 16:47:04 -758.574262 0.0001 BFGS: 271 16:47:05 -758.574262 0.0001 BFGS: 272 16:47:05 -758.574262 0.0000 BFGS: 273 16:47:05 -758.574262 0.0000 BFGS: 274 16:47:06 -758.574262 0.0000 BFGS: 275 16:47:07 -758.574262 0.0000 BFGS: 276 16:47:07 -758.574262 0.0000 BFGS: 277 16:47:08 -758.574262 0.0000 BFGS: 278 16:47:08 -758.574262 0.0000 BFGS: 279 16:47:09 -758.574262 0.0000 BFGS: 280 16:47:10 -758.574262 0.0000 BFGS: 281 16:47:10 -758.574262 0.0000 BFGS: 282 16:47:12 -758.574262 0.0000 BFGS: 283 16:47:13 -758.574262 0.0000 BFGS: 284 16:47:13 -758.574262 0.0000 BFGS: 285 16:47:13 -758.574262 0.0000 BFGS: 286 16:47:14 -758.574262 0.0000 BFGS: 287 16:47:14 -758.574262 0.0000 BFGS: 288 16:47:14 -758.574262 0.0000 BFGS: 289 16:47:14 -758.574262 0.0000 BFGS: 290 16:47:14 -758.574262 0.0000 BFGS: 291 16:47:15 -758.574262 0.0000 Minimization converged after 291 steps. Maximum force component: 1.0367989271528177e-08 eV/Angstrom Maximum stress component: 1.03874126162406e-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', '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 = [[4.97333565e-35 7.45733391e-01 0.00000000e+00] [1.24333391e-34 2.54266609e-01 0.00000000e+00] [3.41268900e-01 3.55741436e-33 2.08556925e-01] [6.58731100e-01 6.36589937e-33 7.91443075e-01] [5.74102183e-01 1.31062634e-33 3.95333700e-01] [4.25897817e-01 3.55741436e-33 6.04666300e-01] [9.77029221e-01 6.55313171e-34 1.07655985e-01] [2.29707792e-02 1.31062634e-32 8.92344015e-01] [6.89870071e-01 1.40424251e-33 1.00971288e-01] [3.10129929e-01 5.99143470e-33 8.99028712e-01] [3.37736853e-01 5.00000000e-01 4.30543683e-01] [6.62263147e-01 5.00000000e-01 5.69456317e-01] [7.82512322e-01 5.00000000e-01 2.67315641e-01] [2.17487678e-01 5.00000000e-01 7.32684359e-01] [7.66041458e-01 5.00000000e-01 9.38572611e-01] [2.33958542e-01 5.00000000e-01 6.14273894e-02] [5.24960481e-01 3.07381790e-01 3.88121800e-01] [4.75039519e-01 3.07381790e-01 6.11878200e-01] [4.75039519e-01 6.92618210e-01 6.11878200e-01] [5.24960481e-01 6.92618210e-01 3.88121800e-01] [7.43046034e-01 8.06049613e-01 3.06248175e-01] [2.56953966e-01 8.06049613e-01 6.93751825e-01] [2.56953966e-01 1.93950387e-01 6.93751825e-01] [7.43046034e-01 1.93950387e-01 3.06248175e-01] [1.60129376e-01 8.02968594e-01 9.17633077e-02] [8.39870624e-01 8.02968594e-01 9.08236692e-01] [8.39870624e-01 1.97031406e-01 9.08236692e-01] [1.60129376e-01 1.97031406e-01 9.17633077e-02] [3.34380279e-01 7.69996965e-01 3.34584172e-01] [6.65619721e-01 7.69996965e-01 6.65415828e-01] [6.65619721e-01 2.30003035e-01 6.65415828e-01] [3.34380279e-01 2.30003035e-01 3.34584172e-01] [3.26774972e-01 6.91668282e-01 1.64305824e-01] [6.73225028e-01 6.91668282e-01 8.35694176e-01] [6.73225028e-01 3.08331718e-01 8.35694176e-01] [3.26774972e-01 3.08331718e-01 1.64305824e-01] [5.22236730e-01 1.93176319e-01 1.93995613e-01] [4.77763270e-01 1.93176319e-01 8.06004387e-01] [4.77763270e-01 8.06823681e-01 8.06004387e-01] [5.22236730e-01 8.06823681e-01 1.93995613e-01] [7.41791181e-01 2.98026047e-01 1.42859766e-01] [2.58208819e-01 2.98026047e-01 8.57140234e-01] [2.58208819e-01 7.01973953e-01 8.57140234e-01] [7.41791181e-01 7.01973953e-01 1.42859766e-01] [9.44328734e-01 2.87296139e-01 1.83496832e-01] [5.56712656e-02 2.87296139e-01 8.16503168e-01] [5.56712656e-02 7.12703861e-01 8.16503168e-01] [9.44328734e-01 7.12703861e-01 1.83496832e-01] [6.29922929e-01 2.54167353e-01 1.62868789e-02] [3.70077071e-01 2.54167353e-01 9.83713121e-01] [3.70077071e-01 7.45832647e-01 9.83713121e-01] [6.29922929e-01 7.45832647e-01 1.62868789e-02] [3.34459205e-01 2.14565666e-01 5.11902949e-01] [6.65540795e-01 2.14565666e-01 4.88097051e-01] [6.65540795e-01 7.85434334e-01 4.88097051e-01] [3.34459205e-01 7.85434334e-01 5.11902949e-01] [6.45052648e-01 1.85926918e-01 1.13275346e-01] [3.54947352e-01 1.85926918e-01 8.86724654e-01] [3.54947352e-01 8.14073082e-01 8.86724654e-01] [6.45052648e-01 8.14073082e-01 1.13275346e-01] [3.78477102e-01 8.16569225e-01 2.26077284e-01] [6.21522898e-01 8.16569225e-01 7.73922716e-01] [6.21522898e-01 1.83430775e-01 7.73922716e-01] [3.78477102e-01 1.83430775e-01 2.26077284e-01] [3.80440821e-01 3.13885491e-01 4.16008481e-01] [6.19559179e-01 3.13885491e-01 5.83991519e-01] [6.19559179e-01 6.86114509e-01 5.83991519e-01] [3.80440821e-01 6.86114509e-01 4.16008481e-01] [6.28127360e-01 8.20017550e-01 3.93518021e-01] [3.71872640e-01 8.20017550e-01 6.06481979e-01] [3.71872640e-01 1.79982450e-01 6.06481979e-01] [6.28127360e-01 1.79982450e-01 3.93518021e-01] [8.04640251e-01 3.20006099e-01 2.26159715e-01] [1.95359749e-01 3.20006099e-01 7.73840285e-01] [1.95359749e-01 6.79993901e-01 7.73840285e-01] [8.04640251e-01 6.79993901e-01 2.26159715e-01] [2.13540178e-02 8.13634009e-01 9.59001416e-02] [9.78645982e-01 8.13634009e-01 9.04099858e-01] [9.78645982e-01 1.86365991e-01 9.04099858e-01] [2.13540178e-02 1.86365991e-01 9.59001416e-02] [7.26871384e-01 6.83420313e-01 9.24111438e-01] [2.73128616e-01 6.83420313e-01 7.58885616e-02] [2.73128616e-01 3.16579687e-01 7.58885616e-02] [7.26871384e-01 3.16579687e-01 9.24111438e-01]] cellpar = Cell([[11.617534469077198, 3.0847552232815267e-18, 0.0431926289015455], [2.1467734996200104e-18, 8.229048468974167, 1.021916216839626e-17], [3.916517271475525, 1.8815090626732517e-17, 14.365366657575695]]) forces = [[ 8.36742646e-28 3.20741605e-09 3.98309779e-27] [-8.36742646e-28 -3.20741605e-09 -3.98309779e-27] [-5.92341358e-10 6.13118660e-27 5.07349485e-09] [ 5.92341358e-10 -6.13118660e-27 -5.07349485e-09] [-3.55182541e-09 -6.97967191e-27 -4.88684234e-09] [ 3.55182541e-09 6.97967191e-27 4.88684234e-09] [-1.03679893e-08 -4.16695683e-27 -1.18013303e-09] [ 1.03679893e-08 4.16695683e-27 1.18013303e-09] [ 6.68443904e-10 9.48555823e-27 7.51737300e-09] [-6.68443904e-10 -9.48555823e-27 -7.51737300e-09] [ 7.78605749e-09 4.40947216e-27 1.91982483e-09] [-7.78605749e-09 -4.40947216e-27 -1.91982483e-09] [ 3.99717321e-10 -2.63320779e-27 -2.21012786e-09] [-3.99717321e-10 2.63320779e-27 2.21012786e-09] [ 1.66741724e-09 3.66821112e-27 2.61028781e-09] [-1.66741724e-09 -3.66821112e-27 -2.61028781e-09] [-4.09130012e-09 -6.78646713e-09 -1.57245753e-09] [ 4.09130012e-09 -6.78646713e-09 1.57245753e-09] [ 4.09130012e-09 6.78646713e-09 1.57245753e-09] [-4.09130012e-09 6.78646713e-09 -1.57245753e-09] [ 6.85372047e-10 1.36000525e-09 5.88707828e-09] [-6.85372047e-10 1.36000525e-09 -5.88707828e-09] [-6.85372047e-10 -1.36000525e-09 -5.88707828e-09] [ 6.85372047e-10 -1.36000525e-09 5.88707828e-09] [ 6.35083623e-10 -8.29231681e-09 1.14808487e-09] [-6.35083623e-10 -8.29231681e-09 -1.14808487e-09] [-6.35083623e-10 8.29231681e-09 -1.14808487e-09] [ 6.35083623e-10 8.29231681e-09 1.14808487e-09] [ 4.10655793e-09 2.19984481e-10 -3.07341574e-09] [-4.10655793e-09 2.19984481e-10 3.07341574e-09] [-4.10655793e-09 -2.19984481e-10 3.07341574e-09] [ 4.10655793e-09 -2.19984481e-10 -3.07341574e-09] [-2.15455281e-09 -2.63611914e-09 9.46772773e-09] [ 2.15455281e-09 -2.63611914e-09 -9.46772773e-09] [ 2.15455281e-09 2.63611914e-09 -9.46772773e-09] [-2.15455281e-09 2.63611914e-09 9.46772773e-09] [ 3.09255461e-09 -1.52234597e-09 4.40128981e-10] [-3.09255461e-09 -1.52234597e-09 -4.40128981e-10] [-3.09255461e-09 1.52234597e-09 -4.40128981e-10] [ 3.09255461e-09 1.52234597e-09 4.40128981e-10] [ 1.02087683e-09 -1.23765799e-09 -2.12268487e-09] [-1.02087683e-09 -1.23765799e-09 2.12268487e-09] [-1.02087683e-09 1.23765799e-09 2.12268487e-09] [ 1.02087683e-09 1.23765799e-09 -2.12268487e-09] [-4.37486427e-09 -6.32010777e-10 -4.55074994e-09] [ 4.37486427e-09 -6.32010777e-10 4.55074994e-09] [ 4.37486427e-09 6.32010777e-10 4.55074994e-09] [-4.37486427e-09 6.32010777e-10 -4.55074994e-09] [-1.40227828e-09 6.14768256e-09 5.71800635e-09] [ 1.40227828e-09 6.14768256e-09 -5.71800635e-09] [ 1.40227828e-09 -6.14768256e-09 -5.71800635e-09] [-1.40227828e-09 -6.14768256e-09 5.71800635e-09] [-2.96667009e-09 4.45589183e-09 3.80068520e-10] [ 2.96667009e-09 4.45589183e-09 -3.80068520e-10] [ 2.96667009e-09 -4.45589183e-09 -3.80068520e-10] [-2.96667009e-09 -4.45589183e-09 3.80068520e-10] [ 2.44213602e-09 -1.02445250e-09 3.69784918e-09] [-2.44213602e-09 -1.02445250e-09 -3.69784918e-09] [-2.44213602e-09 1.02445250e-09 -3.69784918e-09] [ 2.44213602e-09 1.02445250e-09 3.69784918e-09] [ 3.17900476e-09 -3.29220200e-09 -3.49273286e-09] [-3.17900476e-09 -3.29220200e-09 3.49273286e-09] [-3.17900476e-09 3.29220200e-09 3.49273286e-09] [ 3.17900476e-09 3.29220200e-09 -3.49273286e-09] [-5.08585925e-10 -1.27675967e-10 -7.73724444e-10] [ 5.08585925e-10 -1.27675967e-10 7.73724444e-10] [ 5.08585925e-10 1.27675967e-10 7.73724444e-10] [-5.08585925e-10 1.27675967e-10 -7.73724444e-10] [-4.41570382e-09 2.51806330e-09 3.39200440e-09] [ 4.41570382e-09 2.51806330e-09 -3.39200440e-09] [ 4.41570382e-09 -2.51806330e-09 -3.39200440e-09] [-4.41570382e-09 -2.51806330e-09 3.39200440e-09] [-3.41404026e-09 -3.48884410e-09 2.86432098e-10] [ 3.41404026e-09 -3.48884410e-09 -2.86432098e-10] [ 3.41404026e-09 3.48884410e-09 -2.86432098e-10] [-3.41404026e-09 3.48884410e-09 2.86432098e-10] [-4.34781852e-10 3.58567602e-09 -2.46252633e-09] [ 4.34781852e-10 3.58567602e-09 2.46252633e-09] [ 4.34781852e-10 -3.58567602e-09 2.46252633e-09] [-4.34781852e-10 -3.58567602e-09 -2.46252633e-09] [-4.50334429e-09 -6.17779986e-09 2.75306335e-10] [ 4.50334429e-09 -6.17779986e-09 -2.75306335e-10] [ 4.50334429e-09 6.17779986e-09 -2.75306335e-10] [-4.50334429e-09 6.17779986e-09 2.75306335e-10]] stress = [ 6.46801497e-11 1.03874126e-10 3.34571497e-11 -1.95890129e-30 -5.95959048e-12 -3.67889152e-30] energy per atom = -9.030645977934935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0