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_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', '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 15:02:29 -129.998630 0.638265 BFGS: 1 15:02:29 -130.057834 0.543145 BFGS: 2 15:02:29 -130.199166 0.287342 BFGS: 3 15:02:29 -130.214017 0.282998 BFGS: 4 15:02:29 -130.286893 0.156983 BFGS: 5 15:02:30 -130.298446 0.178542 BFGS: 6 15:02:30 -130.322062 0.237136 BFGS: 7 15:02:30 -130.344813 0.247793 BFGS: 8 15:02:30 -130.375847 0.208167 BFGS: 9 15:02:30 -130.397860 0.202100 BFGS: 10 15:02:30 -130.417669 0.176099 BFGS: 11 15:02:30 -130.437789 0.166933 BFGS: 12 15:02:30 -130.456330 0.159853 BFGS: 13 15:02:30 -130.470035 0.161650 BFGS: 14 15:02:30 -130.482150 0.162383 BFGS: 15 15:02:30 -130.497270 0.183199 BFGS: 16 15:02:30 -130.516751 0.222045 BFGS: 17 15:02:30 -130.535480 0.191011 BFGS: 18 15:02:30 -130.553110 0.160381 BFGS: 19 15:02:31 -130.569223 0.159800 BFGS: 20 15:02:31 -130.584851 0.162322 BFGS: 21 15:02:31 -130.601065 0.180480 BFGS: 22 15:02:31 -130.617812 0.193698 BFGS: 23 15:02:31 -130.634307 0.179807 BFGS: 24 15:02:31 -130.649813 0.156922 BFGS: 25 15:02:32 -130.664281 0.164479 BFGS: 26 15:02:32 -130.678241 0.175276 BFGS: 27 15:02:32 -130.692247 0.184272 BFGS: 28 15:02:32 -130.706511 0.188387 BFGS: 29 15:02:32 -130.720952 0.186573 BFGS: 30 15:02:32 -130.735353 0.179340 BFGS: 31 15:02:33 -130.749476 0.167498 BFGS: 32 15:02:33 -130.763104 0.169167 BFGS: 33 15:02:33 -130.776101 0.167532 BFGS: 34 15:02:34 -130.788401 0.161115 BFGS: 35 15:02:34 -130.799987 0.153666 BFGS: 36 15:02:34 -130.810842 0.144863 BFGS: 37 15:02:35 -130.821028 0.134930 BFGS: 38 15:02:35 -130.830633 0.124368 BFGS: 39 15:02:35 -130.839753 0.113487 BFGS: 40 15:02:35 -130.848516 0.102444 BFGS: 41 15:02:36 -130.857033 0.100111 BFGS: 42 15:02:36 -130.865426 0.110391 BFGS: 43 15:02:36 -130.873823 0.118535 BFGS: 44 15:02:36 -130.882274 0.123812 BFGS: 45 15:02:37 -130.890880 0.125342 BFGS: 46 15:02:37 -130.899731 0.121888 BFGS: 47 15:02:37 -130.908922 0.111563 BFGS: 48 15:02:37 -130.918541 0.101399 BFGS: 49 15:02:37 -130.928777 0.107392 BFGS: 50 15:02:38 -130.936805 0.098341 BFGS: 51 15:02:38 -130.945798 0.093714 BFGS: 52 15:02:38 -130.952806 0.093996 BFGS: 53 15:02:39 -130.958483 0.087513 BFGS: 54 15:02:39 -130.963656 0.077704 BFGS: 55 15:02:39 -130.967296 0.071634 BFGS: 56 15:02:40 -130.970554 0.067179 BFGS: 57 15:02:40 -130.973646 0.062786 BFGS: 58 15:02:40 -130.976780 0.057155 BFGS: 59 15:02:41 -130.980239 0.053425 BFGS: 60 15:02:41 -130.983718 0.053423 BFGS: 61 15:02:41 -130.988204 0.057747 BFGS: 62 15:02:41 -130.991457 0.060306 BFGS: 63 15:02:41 -130.994235 0.056853 BFGS: 64 15:02:42 -130.996747 0.048439 BFGS: 65 15:02:42 -130.998950 0.038398 BFGS: 66 15:02:42 -131.000429 0.038825 BFGS: 67 15:02:42 -131.001804 0.035840 BFGS: 68 15:02:43 -131.003135 0.030263 BFGS: 69 15:02:43 -131.004822 0.032787 BFGS: 70 15:02:43 -131.006066 0.031528 BFGS: 71 15:02:43 -131.006864 0.026474 BFGS: 72 15:02:43 -131.007486 0.024775 BFGS: 73 15:02:44 -131.008207 0.022560 BFGS: 74 15:02:44 -131.008955 0.028951 BFGS: 75 15:02:45 -131.009589 0.029781 BFGS: 76 15:02:45 -131.010138 0.028876 BFGS: 77 15:02:45 -131.010721 0.030091 BFGS: 78 15:02:45 -131.011315 0.029835 BFGS: 79 15:02:46 -131.011793 0.028327 BFGS: 80 15:02:46 -131.012153 0.027988 BFGS: 81 15:02:46 -131.012507 0.025517 BFGS: 82 15:02:46 -131.012902 0.025129 BFGS: 83 15:02:47 -131.013242 0.025740 BFGS: 84 15:02:47 -131.013464 0.026644 BFGS: 85 15:02:47 -131.013634 0.027134 BFGS: 86 15:02:47 -131.013839 0.027012 BFGS: 87 15:02:48 -131.014096 0.025990 BFGS: 88 15:02:48 -131.014354 0.024304 BFGS: 89 15:02:48 -131.014576 0.022788 BFGS: 90 15:02:49 -131.014780 0.021947 BFGS: 91 15:02:49 -131.014989 0.021894 BFGS: 92 15:02:49 -131.015198 0.022489 BFGS: 93 15:02:49 -131.015410 0.023233 BFGS: 94 15:02:50 -131.015659 0.023624 BFGS: 95 15:02:50 -131.015986 0.023165 BFGS: 96 15:02:51 -131.016385 0.021450 BFGS: 97 15:02:51 -131.016792 0.027720 BFGS: 98 15:02:51 -131.017182 0.027715 BFGS: 99 15:02:52 -131.017602 0.021880 BFGS: 100 15:02:52 -131.018091 0.021828 BFGS: 101 15:02:52 -131.018584 0.023731 BFGS: 102 15:02:53 -131.019005 0.023944 BFGS: 103 15:02:53 -131.019374 0.023841 BFGS: 104 15:02:54 -131.019754 0.022134 BFGS: 105 15:02:54 -131.020122 0.017880 BFGS: 106 15:02:54 -131.020403 0.018337 BFGS: 107 15:02:54 -131.020596 0.017194 BFGS: 108 15:02:55 -131.020756 0.015237 BFGS: 109 15:02:55 -131.020918 0.012202 BFGS: 110 15:02:55 -131.021060 0.011988 BFGS: 111 15:02:55 -131.021179 0.013200 BFGS: 112 15:02:55 -131.021296 0.013010 BFGS: 113 15:02:56 -131.021435 0.016188 BFGS: 114 15:02:56 -131.021587 0.014932 BFGS: 115 15:02:56 -131.021722 0.011496 BFGS: 116 15:02:56 -131.021831 0.011573 BFGS: 117 15:02:56 -131.021936 0.011971 BFGS: 118 15:02:57 -131.022051 0.012416 BFGS: 119 15:02:57 -131.022173 0.012137 BFGS: 120 15:02:57 -131.022286 0.012552 BFGS: 121 15:02:57 -131.022386 0.008714 BFGS: 122 15:02:58 -131.022478 0.009511 BFGS: 123 15:02:58 -131.022566 0.009071 BFGS: 124 15:02:58 -131.022643 0.008250 BFGS: 125 15:02:58 -131.022707 0.009132 BFGS: 126 15:02:59 -131.022767 0.009561 BFGS: 127 15:02:59 -131.022834 0.009435 BFGS: 128 15:02:59 -131.022917 0.010183 BFGS: 129 15:02:59 -131.023012 0.010789 BFGS: 130 15:02:59 -131.023099 0.009039 BFGS: 131 15:03:00 -131.023166 0.007868 BFGS: 132 15:03:00 -131.023217 0.007669 BFGS: 133 15:03:00 -131.023265 0.007797 BFGS: 134 15:03:00 -131.023314 0.008542 BFGS: 135 15:03:00 -131.023364 0.008404 BFGS: 136 15:03:01 -131.023421 0.009667 BFGS: 137 15:03:01 -131.023487 0.009807 BFGS: 138 15:03:01 -131.023556 0.009053 BFGS: 139 15:03:01 -131.023614 0.007917 BFGS: 140 15:03:01 -131.023659 0.008724 BFGS: 141 15:03:01 -131.023699 0.009539 BFGS: 142 15:03:02 -131.023741 0.009369 BFGS: 143 15:03:02 -131.023782 0.007911 BFGS: 144 15:03:02 -131.023819 0.007269 BFGS: 145 15:03:02 -131.023855 0.007779 BFGS: 146 15:03:03 -131.023896 0.006099 BFGS: 147 15:03:03 -131.023936 0.006109 BFGS: 148 15:03:03 -131.023970 0.005976 BFGS: 149 15:03:03 -131.023999 0.006466 BFGS: 150 15:03:03 -131.024029 0.006352 BFGS: 151 15:03:04 -131.024064 0.005407 BFGS: 152 15:03:04 -131.024095 0.005270 BFGS: 153 15:03:04 -131.024115 0.005185 BFGS: 154 15:03:04 -131.024131 0.005491 BFGS: 155 15:03:05 -131.024151 0.005632 BFGS: 156 15:03:05 -131.024174 0.005502 BFGS: 157 15:03:06 -131.024194 0.005539 BFGS: 158 15:03:06 -131.024209 0.005753 BFGS: 159 15:03:06 -131.024222 0.005843 BFGS: 160 15:03:06 -131.024237 0.005796 BFGS: 161 15:03:07 -131.024251 0.005609 BFGS: 162 15:03:07 -131.024265 0.005357 BFGS: 163 15:03:07 -131.024280 0.005106 BFGS: 164 15:03:07 -131.024299 0.005086 BFGS: 165 15:03:08 -131.024321 0.005060 BFGS: 166 15:03:08 -131.024343 0.004828 BFGS: 167 15:03:08 -131.024364 0.004785 BFGS: 168 15:03:09 -131.024387 0.005490 BFGS: 169 15:03:09 -131.024417 0.005931 BFGS: 170 15:03:09 -131.024449 0.005521 BFGS: 171 15:03:10 -131.024480 0.006564 BFGS: 172 15:03:10 -131.024509 0.005795 BFGS: 173 15:03:10 -131.024542 0.006019 BFGS: 174 15:03:11 -131.024581 0.006280 BFGS: 175 15:03:11 -131.024624 0.006524 BFGS: 176 15:03:12 -131.024671 0.007463 BFGS: 177 15:03:12 -131.024724 0.007831 BFGS: 178 15:03:12 -131.024783 0.006832 BFGS: 179 15:03:13 -131.024836 0.008483 BFGS: 180 15:03:13 -131.024875 0.008538 BFGS: 181 15:03:14 -131.024908 0.007702 BFGS: 182 15:03:14 -131.024948 0.006675 BFGS: 183 15:03:14 -131.024992 0.006837 BFGS: 184 15:03:15 -131.025031 0.006855 BFGS: 185 15:03:15 -131.025058 0.006124 BFGS: 186 15:03:16 -131.025083 0.004903 BFGS: 187 15:03:16 -131.025111 0.004780 BFGS: 188 15:03:16 -131.025138 0.005992 BFGS: 189 15:03:17 -131.025156 0.005802 BFGS: 190 15:03:17 -131.025169 0.004979 BFGS: 191 15:03:18 -131.025182 0.004637 BFGS: 192 15:03:18 -131.025198 0.004074 BFGS: 193 15:03:19 -131.025213 0.003585 BFGS: 194 15:03:19 -131.025224 0.003230 BFGS: 195 15:03:20 -131.025233 0.003156 BFGS: 196 15:03:20 -131.025243 0.003203 BFGS: 197 15:03:21 -131.025254 0.003168 BFGS: 198 15:03:21 -131.025263 0.003073 BFGS: 199 15:03:21 -131.025269 0.002653 BFGS: 200 15:03:21 -131.025274 0.002051 BFGS: 201 15:03:22 -131.025280 0.001962 BFGS: 202 15:03:22 -131.025284 0.001956 BFGS: 203 15:03:22 -131.025286 0.001952 BFGS: 204 15:03:23 -131.025288 0.001970 BFGS: 205 15:03:23 -131.025291 0.001971 BFGS: 206 15:03:24 -131.025294 0.001937 BFGS: 207 15:03:24 -131.025296 0.001874 BFGS: 208 15:03:25 -131.025299 0.001800 BFGS: 209 15:03:25 -131.025301 0.001803 BFGS: 210 15:03:26 -131.025304 0.001810 BFGS: 211 15:03:26 -131.025307 0.001788 BFGS: 212 15:03:27 -131.025309 0.001676 BFGS: 213 15:03:27 -131.025311 0.001720 BFGS: 214 15:03:27 -131.025315 0.001727 BFGS: 215 15:03:27 -131.025318 0.001608 BFGS: 216 15:03:28 -131.025320 0.001723 BFGS: 217 15:03:28 -131.025322 0.001498 BFGS: 218 15:03:28 -131.025323 0.001307 BFGS: 219 15:03:28 -131.025325 0.001123 BFGS: 220 15:03:29 -131.025327 0.001248 BFGS: 221 15:03:29 -131.025328 0.001454 BFGS: 222 15:03:29 -131.025329 0.001405 BFGS: 223 15:03:30 -131.025331 0.001052 BFGS: 224 15:03:30 -131.025333 0.001170 BFGS: 225 15:03:31 -131.025334 0.001414 BFGS: 226 15:03:31 -131.025335 0.001348 BFGS: 227 15:03:31 -131.025335 0.001098 BFGS: 228 15:03:31 -131.025336 0.000950 BFGS: 229 15:03:32 -131.025337 0.001048 BFGS: 230 15:03:32 -131.025337 0.000999 BFGS: 231 15:03:32 -131.025338 0.000915 BFGS: 232 15:03:32 -131.025338 0.000975 BFGS: 233 15:03:33 -131.025339 0.001258 BFGS: 234 15:03:33 -131.025340 0.001172 BFGS: 235 15:03:33 -131.025341 0.001112 BFGS: 236 15:03:33 -131.025342 0.001011 BFGS: 237 15:03:34 -131.025343 0.000949 BFGS: 238 15:03:34 -131.025345 0.001189 BFGS: 239 15:03:34 -131.025346 0.001277 BFGS: 240 15:03:34 -131.025347 0.001574 BFGS: 241 15:03:35 -131.025350 0.001982 BFGS: 242 15:03:35 -131.025352 0.002218 BFGS: 243 15:03:35 -131.025354 0.002143 BFGS: 244 15:03:36 -131.025356 0.001813 BFGS: 245 15:03:36 -131.025358 0.001417 BFGS: 246 15:03:37 -131.025360 0.001332 BFGS: 247 15:03:37 -131.025363 0.001170 BFGS: 248 15:03:38 -131.025365 0.001142 BFGS: 249 15:03:38 -131.025367 0.001103 BFGS: 250 15:03:38 -131.025368 0.001002 BFGS: 251 15:03:38 -131.025369 0.000878 BFGS: 252 15:03:39 -131.025370 0.001340 BFGS: 253 15:03:39 -131.025372 0.001596 BFGS: 254 15:03:39 -131.025374 0.001510 BFGS: 255 15:03:39 -131.025376 0.001307 BFGS: 256 15:03:40 -131.025378 0.001197 BFGS: 257 15:03:40 -131.025380 0.001111 BFGS: 258 15:03:40 -131.025381 0.001036 BFGS: 259 15:03:41 -131.025381 0.001040 BFGS: 260 15:03:41 -131.025383 0.001048 BFGS: 261 15:03:41 -131.025384 0.001035 BFGS: 262 15:03:41 -131.025385 0.001209 BFGS: 263 15:03:42 -131.025386 0.001062 BFGS: 264 15:03:43 -131.025386 0.000772 BFGS: 265 15:03:43 -131.025387 0.000554 BFGS: 266 15:03:43 -131.025387 0.000521 BFGS: 267 15:03:43 -131.025387 0.000478 BFGS: 268 15:03:43 -131.025388 0.000463 BFGS: 269 15:03:44 -131.025388 0.000452 BFGS: 270 15:03:44 -131.025388 0.000432 BFGS: 271 15:03:44 -131.025388 0.000402 BFGS: 272 15:03:44 -131.025388 0.000289 BFGS: 273 15:03:45 -131.025388 0.000168 BFGS: 274 15:03:45 -131.025388 0.000117 BFGS: 275 15:03:45 -131.025388 0.000097 BFGS: 276 15:03:45 -131.025388 0.000105 BFGS: 277 15:03:46 -131.025388 0.000091 BFGS: 278 15:03:46 -131.025388 0.000079 BFGS: 279 15:03:46 -131.025388 0.000082 BFGS: 280 15:03:47 -131.025388 0.000076 BFGS: 281 15:03:47 -131.025388 0.000066 BFGS: 282 15:03:47 -131.025388 0.000052 BFGS: 283 15:03:47 -131.025388 0.000039 BFGS: 284 15:03:48 -131.025389 0.000035 BFGS: 285 15:03:48 -131.025389 0.000037 BFGS: 286 15:03:48 -131.025389 0.000033 BFGS: 287 15:03:49 -131.025389 0.000033 BFGS: 288 15:03:49 -131.025389 0.000028 BFGS: 289 15:03:49 -131.025389 0.000031 BFGS: 290 15:03:50 -131.025389 0.000024 BFGS: 291 15:03:50 -131.025389 0.000023 BFGS: 292 15:03:51 -131.025389 0.000028 BFGS: 293 15:03:51 -131.025389 0.000035 BFGS: 294 15:03:51 -131.025389 0.000038 BFGS: 295 15:03:52 -131.025389 0.000037 BFGS: 296 15:03:52 -131.025389 0.000031 BFGS: 297 15:03:53 -131.025389 0.000029 BFGS: 298 15:03:53 -131.025389 0.000026 BFGS: 299 15:03:53 -131.025389 0.000019 BFGS: 300 15:03:53 -131.025389 0.000014 BFGS: 301 15:03:54 -131.025389 0.000015 BFGS: 302 15:03:54 -131.025389 0.000015 BFGS: 303 15:03:54 -131.025389 0.000013 BFGS: 304 15:03:55 -131.025389 0.000011 BFGS: 305 15:03:55 -131.025389 0.000010 BFGS: 306 15:03:55 -131.025389 0.000008 BFGS: 307 15:03:56 -131.025389 0.000006 BFGS: 308 15:03:56 -131.025389 0.000006 BFGS: 309 15:03:56 -131.025389 0.000006 BFGS: 310 15:03:56 -131.025389 0.000004 BFGS: 311 15:03:56 -131.025389 0.000002 BFGS: 312 15:03:57 -131.025389 0.000001 BFGS: 313 15:03:57 -131.025389 0.000001 BFGS: 314 15:03:57 -131.025389 0.000001 BFGS: 315 15:03:58 -131.025389 0.000000 BFGS: 316 15:03:58 -131.025389 0.000000 BFGS: 317 15:03:58 -131.025389 0.000000 BFGS: 318 15:03:59 -131.025389 0.000000 BFGS: 319 15:03:59 -131.025389 0.000000 BFGS: 320 15:03:59 -131.025389 0.000000 BFGS: 321 15:04:00 -131.025389 0.000000 BFGS: 322 15:04:00 -131.025389 0.000000 BFGS: 323 15:04:00 -131.025389 0.000000 BFGS: 324 15:04:00 -131.025389 0.000000 BFGS: 325 15:04:00 -131.025389 0.000000 BFGS: 326 15:04:01 -131.025389 0.000000 BFGS: 327 15:04:01 -131.025389 0.000000 Minimization converged after 327 steps. Maximum force component: 7.717463335494505e-09 eV/Angstrom Maximum stress component: 3.326670448086739e-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', '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 = [[1.34529865e-34 7.54206216e-01 0.00000000e+00] [2.05751559e-34 2.45793784e-01 0.00000000e+00] [3.65133458e-01 0.00000000e+00 1.98187933e-01] [6.34866542e-01 0.00000000e+00 8.01812067e-01] [5.93196823e-01 0.00000000e+00 4.03590529e-01] [4.06803177e-01 0.00000000e+00 5.96409471e-01] [9.77899177e-01 0.00000000e+00 1.10334703e-01] [2.21008230e-02 0.00000000e+00 8.89665297e-01] [6.71099541e-01 0.00000000e+00 1.16629751e-01] [3.28900459e-01 0.00000000e+00 8.83370249e-01] [3.60098973e-01 5.00000000e-01 4.07746239e-01] [6.39901027e-01 5.00000000e-01 5.92253761e-01] [7.82996109e-01 5.00000000e-01 2.59553358e-01] [2.17003891e-01 5.00000000e-01 7.40446642e-01] [7.70358761e-01 5.00000000e-01 9.30502852e-01] [2.29641239e-01 5.00000000e-01 6.94971480e-02] [5.31799765e-01 2.96356068e-01 3.85357421e-01] [4.68200235e-01 2.96356068e-01 6.14642579e-01] [4.68200235e-01 7.03643932e-01 6.14642579e-01] [5.31799765e-01 7.03643932e-01 3.85357421e-01] [7.42731821e-01 7.94101117e-01 3.12751969e-01] [2.57268179e-01 7.94101117e-01 6.87248031e-01] [2.57268179e-01 2.05898883e-01 6.87248031e-01] [7.42731821e-01 2.05898883e-01 3.12751969e-01] [1.41908375e-01 7.92644436e-01 1.04713444e-01] [8.58091625e-01 7.92644436e-01 8.95286556e-01] [8.58091625e-01 2.07355564e-01 8.95286556e-01] [1.41908375e-01 2.07355564e-01 1.04713444e-01] [3.55909667e-01 7.80298302e-01 3.27046429e-01] [6.44090333e-01 7.80298302e-01 6.72953571e-01] [6.44090333e-01 2.19701698e-01 6.72953571e-01] [3.55909667e-01 2.19701698e-01 3.27046429e-01] [3.09106763e-01 7.03692155e-01 1.71682858e-01] [6.90893237e-01 7.03692155e-01 8.28317142e-01] [6.90893237e-01 2.96307845e-01 8.28317142e-01] [3.09106763e-01 2.96307845e-01 1.71682858e-01] [5.17763704e-01 2.28896013e-01 1.73489998e-01] [4.82236296e-01 2.28896013e-01 8.26510002e-01] [4.82236296e-01 7.71103987e-01 8.26510002e-01] [5.17763704e-01 7.71103987e-01 1.73489998e-01] [7.32711301e-01 2.91130893e-01 1.46614452e-01] [2.67288699e-01 2.91130893e-01 8.53385548e-01] [2.67288699e-01 7.08869107e-01 8.53385548e-01] [7.32711301e-01 7.08869107e-01 1.46614452e-01] [9.28781811e-01 2.81210718e-01 1.81374778e-01] [7.12181887e-02 2.81210718e-01 8.18625222e-01] [7.12181887e-02 7.18789282e-01 8.18625222e-01] [9.28781811e-01 7.18789282e-01 1.81374778e-01] [6.55231876e-01 2.40620448e-01 4.93971368e-03] [3.44768124e-01 2.40620448e-01 9.95060286e-01] [3.44768124e-01 7.59379552e-01 9.95060286e-01] [6.55231876e-01 7.59379552e-01 4.93971368e-03] [3.40449857e-01 2.34262219e-01 5.05824492e-01] [6.59550143e-01 2.34262219e-01 4.94175508e-01] [6.59550143e-01 7.65737781e-01 4.94175508e-01] [3.40449857e-01 7.65737781e-01 5.05824492e-01] [6.42611917e-01 1.87963456e-01 1.09870344e-01] [3.57388083e-01 1.87963456e-01 8.90129656e-01] [3.57388083e-01 8.12036544e-01 8.90129656e-01] [6.42611917e-01 8.12036544e-01 1.09870344e-01] [3.86340244e-01 8.14529806e-01 2.17817540e-01] [6.13659756e-01 8.14529806e-01 7.82182460e-01] [6.13659756e-01 1.85470194e-01 7.82182460e-01] [3.86340244e-01 1.85470194e-01 2.17817540e-01] [3.96197982e-01 3.13514102e-01 4.06219101e-01] [6.03802018e-01 3.13514102e-01 5.93780899e-01] [6.03802018e-01 6.86485898e-01 5.93780899e-01] [3.96197982e-01 6.86485898e-01 4.06219101e-01] [6.33400298e-01 8.16384716e-01 3.98642874e-01] [3.66599702e-01 8.16384716e-01 6.01357126e-01] [3.66599702e-01 1.83615284e-01 6.01357126e-01] [6.33400298e-01 1.83615284e-01 3.98642874e-01] [7.97031883e-01 3.18273760e-01 2.25679168e-01] [2.02968117e-01 3.18273760e-01 7.74320832e-01] [2.02968117e-01 6.81726240e-01 7.74320832e-01] [7.97031883e-01 6.81726240e-01 2.25679168e-01] [1.37308392e-02 8.14089230e-01 9.88371584e-02] [9.86269161e-01 8.14089230e-01 9.01162842e-01] [9.86269161e-01 1.85910770e-01 9.01162842e-01] [1.37308392e-02 1.85910770e-01 9.88371584e-02] [7.43742309e-01 6.86945548e-01 9.14665830e-01] [2.56257691e-01 6.86945548e-01 8.53341699e-02] [2.56257691e-01 3.13054452e-01 8.53341699e-02] [7.43742309e-01 3.13054452e-01 9.14665830e-01]] cellpar = Cell([[12.168602482569872, 9.714561222608471e-19, -0.022366180352126692], [6.73602743586711e-19, 8.285785610528452, -8.517279707747911e-18], [4.0199497944034785, -1.4270573741187638e-17, 14.37211802707844]]) forces = [[ 3.59851106e-28 4.42642068e-09 -4.55008913e-27] [-3.59851106e-28 -4.42642068e-09 4.55008913e-27] [ 1.72881913e-09 -1.12268327e-27 1.23920649e-09] [-1.72881913e-09 1.12268327e-27 -1.23920649e-09] [ 3.93106140e-09 3.16397693e-27 -2.81596566e-09] [-3.93106140e-09 -3.16397693e-27 2.81596566e-09] [-1.14145815e-09 -4.11235606e-28 3.17556907e-10] [ 1.14145815e-09 4.11235606e-28 -3.17556907e-10] [ 3.95113837e-10 -4.35007723e-28 4.59046366e-10] [-3.95113837e-10 4.35007723e-28 -4.59046366e-10] [ 9.94557453e-10 1.47575341e-27 -1.37789607e-09] [-9.94557453e-10 -1.47575341e-27 1.37789607e-09] [-1.45958966e-09 -4.26048672e-27 4.08644075e-09] [ 1.45958966e-09 4.26048672e-27 -4.08644075e-09] [-1.71837332e-09 1.36592152e-27 -1.47810826e-09] [ 1.71837332e-09 -1.36592152e-27 1.47810826e-09] [ 2.09048340e-09 -1.13350354e-10 -1.64241553e-09] [-2.09048340e-09 -1.13350354e-10 1.64241553e-09] [-2.09048340e-09 1.13350354e-10 1.64241553e-09] [ 2.09048340e-09 1.13350354e-10 -1.64241553e-09] [ 6.78296002e-10 -6.85929311e-10 -1.23118279e-09] [-6.78296002e-10 -6.85929311e-10 1.23118279e-09] [-6.78296002e-10 6.85929311e-10 1.23118279e-09] [ 6.78296002e-10 6.85929311e-10 -1.23118279e-09] [ 1.73849314e-09 2.01224155e-10 2.55676109e-10] [-1.73849314e-09 2.01224155e-10 -2.55676109e-10] [-1.73849314e-09 -2.01224155e-10 -2.55676109e-10] [ 1.73849314e-09 -2.01224155e-10 2.55676109e-10] [ 1.52767141e-09 -1.54833706e-09 4.55166114e-09] [-1.52767141e-09 -1.54833706e-09 -4.55166114e-09] [-1.52767141e-09 1.54833706e-09 -4.55166114e-09] [ 1.52767141e-09 1.54833706e-09 4.55166114e-09] [ 6.94039505e-10 -9.84820937e-10 -1.05558856e-09] [-6.94039505e-10 -9.84820937e-10 1.05558856e-09] [-6.94039505e-10 9.84820937e-10 1.05558856e-09] [ 6.94039505e-10 9.84820937e-10 -1.05558856e-09] [ 6.80208837e-09 1.31032039e-09 -5.57925838e-09] [-6.80208837e-09 1.31032039e-09 5.57925838e-09] [-6.80208837e-09 -1.31032039e-09 5.57925838e-09] [ 6.80208837e-09 -1.31032039e-09 -5.57925838e-09] [ 3.80922406e-09 2.18311766e-09 3.43300454e-09] [-3.80922406e-09 2.18311766e-09 -3.43300454e-09] [-3.80922406e-09 -2.18311766e-09 -3.43300454e-09] [ 3.80922406e-09 -2.18311766e-09 3.43300454e-09] [-4.47953564e-09 1.19646013e-09 7.71746334e-09] [ 4.47953564e-09 1.19646013e-09 -7.71746334e-09] [ 4.47953564e-09 -1.19646013e-09 -7.71746334e-09] [-4.47953564e-09 -1.19646013e-09 7.71746334e-09] [ 1.56690923e-09 3.81299733e-09 -7.14634495e-09] [-1.56690923e-09 3.81299733e-09 7.14634495e-09] [-1.56690923e-09 -3.81299733e-09 7.14634495e-09] [ 1.56690923e-09 -3.81299733e-09 -7.14634495e-09] [-9.10552082e-10 -2.07644174e-09 4.79611601e-09] [ 9.10552082e-10 -2.07644174e-09 -4.79611601e-09] [ 9.10552082e-10 2.07644174e-09 -4.79611601e-09] [-9.10552082e-10 2.07644174e-09 4.79611601e-09] [-4.64956497e-09 -3.36213493e-09 5.32007110e-09] [ 4.64956497e-09 -3.36213493e-09 -5.32007110e-09] [ 4.64956497e-09 3.36213493e-09 -5.32007110e-09] [-4.64956497e-09 3.36213493e-09 5.32007110e-09] [-5.75802216e-09 4.78180818e-09 -7.84916017e-10] [ 5.75802216e-09 4.78180818e-09 7.84916017e-10] [ 5.75802216e-09 -4.78180818e-09 7.84916017e-10] [-5.75802216e-09 -4.78180818e-09 -7.84916017e-10] [-2.19182462e-09 -1.94853073e-09 -2.34434326e-09] [ 2.19182462e-09 -1.94853073e-09 2.34434326e-09] [ 2.19182462e-09 1.94853073e-09 2.34434326e-09] [-2.19182462e-09 1.94853073e-09 -2.34434326e-09] [-3.19090448e-09 -6.73343084e-10 4.47243112e-09] [ 3.19090448e-09 -6.73343084e-10 -4.47243112e-09] [ 3.19090448e-09 6.73343084e-10 -4.47243112e-09] [-3.19090448e-09 6.73343084e-10 4.47243112e-09] [ 1.09745548e-09 1.37156175e-10 -6.94253289e-09] [-1.09745548e-09 1.37156175e-10 6.94253289e-09] [-1.09745548e-09 -1.37156175e-10 6.94253289e-09] [ 1.09745548e-09 -1.37156175e-10 -6.94253289e-09] [ 1.08631733e-09 -1.30217370e-09 -3.79663875e-09] [-1.08631733e-09 -1.30217370e-09 3.79663875e-09] [-1.08631733e-09 1.30217370e-09 3.79663875e-09] [ 1.08631733e-09 1.30217370e-09 -3.79663875e-09] [-9.33030443e-10 2.91109575e-09 3.44883619e-09] [ 9.33030443e-10 2.91109575e-09 -3.44883619e-09] [ 9.33030443e-10 -2.91109575e-09 -3.44883619e-09] [-9.33030443e-10 -2.91109575e-09 3.44883619e-09]] stress = [ 7.46382831e-12 -1.68365393e-12 -3.32667045e-11 2.60415434e-31 2.84777123e-12 -7.08394634e-31] energy per atom = -1.5598260537354522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0