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 14:05:34 -129.998630 0.638265 BFGS: 1 14:05:34 -130.057834 0.543145 BFGS: 2 14:05:34 -130.199166 0.287342 BFGS: 3 14:05:34 -130.214017 0.282998 BFGS: 4 14:05:34 -130.286893 0.156983 BFGS: 5 14:05:34 -130.298446 0.178542 BFGS: 6 14:05:34 -130.322062 0.237136 BFGS: 7 14:05:35 -130.344813 0.247793 BFGS: 8 14:05:35 -130.375847 0.208167 BFGS: 9 14:05:35 -130.397860 0.202100 BFGS: 10 14:05:35 -130.417669 0.176099 BFGS: 11 14:05:35 -130.437789 0.166933 BFGS: 12 14:05:35 -130.456330 0.159853 BFGS: 13 14:05:35 -130.470035 0.161650 BFGS: 14 14:05:35 -130.482150 0.162383 BFGS: 15 14:05:36 -130.497270 0.183199 BFGS: 16 14:05:36 -130.516751 0.222045 BFGS: 17 14:05:36 -130.535480 0.191011 BFGS: 18 14:05:36 -130.553110 0.160381 BFGS: 19 14:05:36 -130.569223 0.159800 BFGS: 20 14:05:36 -130.584851 0.162322 BFGS: 21 14:05:36 -130.601065 0.180480 BFGS: 22 14:05:36 -130.617812 0.193698 BFGS: 23 14:05:36 -130.634307 0.179807 BFGS: 24 14:05:37 -130.649813 0.156922 BFGS: 25 14:05:37 -130.664281 0.164479 BFGS: 26 14:05:37 -130.678241 0.175276 BFGS: 27 14:05:37 -130.692247 0.184272 BFGS: 28 14:05:37 -130.706511 0.188387 BFGS: 29 14:05:38 -130.720952 0.186573 BFGS: 30 14:05:38 -130.735353 0.179340 BFGS: 31 14:05:38 -130.749476 0.167498 BFGS: 32 14:05:38 -130.763104 0.169167 BFGS: 33 14:05:38 -130.776101 0.167532 BFGS: 34 14:05:39 -130.788401 0.161115 BFGS: 35 14:05:39 -130.799987 0.153666 BFGS: 36 14:05:39 -130.810842 0.144863 BFGS: 37 14:05:39 -130.821028 0.134930 BFGS: 38 14:05:39 -130.830633 0.124368 BFGS: 39 14:05:39 -130.839753 0.113487 BFGS: 40 14:05:40 -130.848516 0.102444 BFGS: 41 14:05:40 -130.857033 0.100111 BFGS: 42 14:05:40 -130.865426 0.110391 BFGS: 43 14:05:40 -130.873823 0.118535 BFGS: 44 14:05:40 -130.882274 0.123812 BFGS: 45 14:05:40 -130.890880 0.125342 BFGS: 46 14:05:41 -130.899731 0.121888 BFGS: 47 14:05:41 -130.908922 0.111563 BFGS: 48 14:05:41 -130.918541 0.101399 BFGS: 49 14:05:41 -130.928777 0.107392 BFGS: 50 14:05:41 -130.936805 0.098341 BFGS: 51 14:05:41 -130.945798 0.093714 BFGS: 52 14:05:41 -130.952806 0.093996 BFGS: 53 14:05:42 -130.958483 0.087513 BFGS: 54 14:05:42 -130.963656 0.077704 BFGS: 55 14:05:42 -130.967296 0.071634 BFGS: 56 14:05:42 -130.970554 0.067179 BFGS: 57 14:05:42 -130.973646 0.062786 BFGS: 58 14:05:42 -130.976780 0.057155 BFGS: 59 14:05:43 -130.980239 0.053425 BFGS: 60 14:05:43 -130.983718 0.053423 BFGS: 61 14:05:43 -130.988204 0.057747 BFGS: 62 14:05:43 -130.991457 0.060306 BFGS: 63 14:05:43 -130.994235 0.056853 BFGS: 64 14:05:43 -130.996747 0.048439 BFGS: 65 14:05:44 -130.998950 0.038398 BFGS: 66 14:05:44 -131.000429 0.038825 BFGS: 67 14:05:44 -131.001804 0.035840 BFGS: 68 14:05:44 -131.003135 0.030263 BFGS: 69 14:05:44 -131.004822 0.032787 BFGS: 70 14:05:45 -131.006066 0.031528 BFGS: 71 14:05:45 -131.006864 0.026474 BFGS: 72 14:05:45 -131.007486 0.024775 BFGS: 73 14:05:45 -131.008207 0.022560 BFGS: 74 14:05:45 -131.008955 0.028951 BFGS: 75 14:05:45 -131.009589 0.029781 BFGS: 76 14:05:46 -131.010138 0.028876 BFGS: 77 14:05:46 -131.010721 0.030091 BFGS: 78 14:05:46 -131.011315 0.029835 BFGS: 79 14:05:46 -131.011793 0.028327 BFGS: 80 14:05:46 -131.012153 0.027988 BFGS: 81 14:05:46 -131.012507 0.025517 BFGS: 82 14:05:46 -131.012902 0.025129 BFGS: 83 14:05:47 -131.013242 0.025740 BFGS: 84 14:05:47 -131.013464 0.026644 BFGS: 85 14:05:47 -131.013634 0.027134 BFGS: 86 14:05:47 -131.013839 0.027012 BFGS: 87 14:05:47 -131.014096 0.025990 BFGS: 88 14:05:47 -131.014354 0.024304 BFGS: 89 14:05:47 -131.014576 0.022788 BFGS: 90 14:05:47 -131.014780 0.021947 BFGS: 91 14:05:48 -131.014989 0.021894 BFGS: 92 14:05:48 -131.015198 0.022489 BFGS: 93 14:05:48 -131.015410 0.023233 BFGS: 94 14:05:48 -131.015659 0.023624 BFGS: 95 14:05:48 -131.015986 0.023165 BFGS: 96 14:05:48 -131.016385 0.021450 BFGS: 97 14:05:48 -131.016792 0.027720 BFGS: 98 14:05:48 -131.017182 0.027715 BFGS: 99 14:05:48 -131.017602 0.021880 BFGS: 100 14:05:49 -131.018091 0.021828 BFGS: 101 14:05:49 -131.018584 0.023731 BFGS: 102 14:05:49 -131.019005 0.023944 BFGS: 103 14:05:49 -131.019374 0.023841 BFGS: 104 14:05:49 -131.019754 0.022134 BFGS: 105 14:05:49 -131.020122 0.017880 BFGS: 106 14:05:49 -131.020403 0.018337 BFGS: 107 14:05:49 -131.020596 0.017194 BFGS: 108 14:05:49 -131.020756 0.015237 BFGS: 109 14:05:50 -131.020918 0.012202 BFGS: 110 14:05:50 -131.021060 0.011988 BFGS: 111 14:05:50 -131.021179 0.013200 BFGS: 112 14:05:50 -131.021296 0.013010 BFGS: 113 14:05:50 -131.021435 0.016188 BFGS: 114 14:05:50 -131.021587 0.014932 BFGS: 115 14:05:51 -131.021722 0.011496 BFGS: 116 14:05:51 -131.021831 0.011573 BFGS: 117 14:05:51 -131.021936 0.011971 BFGS: 118 14:05:51 -131.022051 0.012416 BFGS: 119 14:05:51 -131.022173 0.012137 BFGS: 120 14:05:51 -131.022286 0.012552 BFGS: 121 14:05:52 -131.022386 0.008714 BFGS: 122 14:05:52 -131.022478 0.009511 BFGS: 123 14:05:52 -131.022566 0.009071 BFGS: 124 14:05:52 -131.022643 0.008250 BFGS: 125 14:05:53 -131.022707 0.009132 BFGS: 126 14:05:53 -131.022767 0.009561 BFGS: 127 14:05:53 -131.022834 0.009435 BFGS: 128 14:05:53 -131.022917 0.010183 BFGS: 129 14:05:53 -131.023012 0.010789 BFGS: 130 14:05:53 -131.023099 0.009039 BFGS: 131 14:05:53 -131.023166 0.007868 BFGS: 132 14:05:53 -131.023217 0.007669 BFGS: 133 14:05:53 -131.023265 0.007797 BFGS: 134 14:05:54 -131.023314 0.008542 BFGS: 135 14:05:54 -131.023364 0.008404 BFGS: 136 14:05:54 -131.023421 0.009667 BFGS: 137 14:05:54 -131.023487 0.009807 BFGS: 138 14:05:54 -131.023556 0.009053 BFGS: 139 14:05:54 -131.023614 0.007917 BFGS: 140 14:05:54 -131.023659 0.008724 BFGS: 141 14:05:54 -131.023699 0.009539 BFGS: 142 14:05:54 -131.023741 0.009369 BFGS: 143 14:05:54 -131.023782 0.007911 BFGS: 144 14:05:54 -131.023819 0.007269 BFGS: 145 14:05:54 -131.023855 0.007779 BFGS: 146 14:05:54 -131.023896 0.006099 BFGS: 147 14:05:54 -131.023936 0.006109 BFGS: 148 14:05:55 -131.023970 0.005976 BFGS: 149 14:05:55 -131.023999 0.006466 BFGS: 150 14:05:55 -131.024029 0.006352 BFGS: 151 14:05:55 -131.024064 0.005407 BFGS: 152 14:05:55 -131.024095 0.005270 BFGS: 153 14:05:55 -131.024115 0.005185 BFGS: 154 14:05:55 -131.024131 0.005491 BFGS: 155 14:05:55 -131.024151 0.005632 BFGS: 156 14:05:55 -131.024174 0.005502 BFGS: 157 14:05:55 -131.024194 0.005539 BFGS: 158 14:05:55 -131.024209 0.005753 BFGS: 159 14:05:55 -131.024222 0.005843 BFGS: 160 14:05:55 -131.024237 0.005796 BFGS: 161 14:05:55 -131.024251 0.005609 BFGS: 162 14:05:55 -131.024265 0.005357 BFGS: 163 14:05:55 -131.024280 0.005106 BFGS: 164 14:05:56 -131.024299 0.005086 BFGS: 165 14:05:56 -131.024321 0.005060 BFGS: 166 14:05:56 -131.024343 0.004828 BFGS: 167 14:05:56 -131.024364 0.004785 BFGS: 168 14:05:56 -131.024387 0.005490 BFGS: 169 14:05:56 -131.024417 0.005931 BFGS: 170 14:05:56 -131.024449 0.005521 BFGS: 171 14:05:56 -131.024480 0.006564 BFGS: 172 14:05:56 -131.024509 0.005795 BFGS: 173 14:05:56 -131.024542 0.006019 BFGS: 174 14:05:56 -131.024581 0.006280 BFGS: 175 14:05:56 -131.024624 0.006524 BFGS: 176 14:05:56 -131.024671 0.007463 BFGS: 177 14:05:56 -131.024724 0.007831 BFGS: 178 14:05:56 -131.024783 0.006832 BFGS: 179 14:05:56 -131.024836 0.008483 BFGS: 180 14:05:57 -131.024875 0.008538 BFGS: 181 14:05:57 -131.024908 0.007702 BFGS: 182 14:05:57 -131.024948 0.006675 BFGS: 183 14:05:57 -131.024992 0.006837 BFGS: 184 14:05:57 -131.025031 0.006855 BFGS: 185 14:05:57 -131.025058 0.006124 BFGS: 186 14:05:57 -131.025083 0.004903 BFGS: 187 14:05:57 -131.025111 0.004780 BFGS: 188 14:05:57 -131.025138 0.005992 BFGS: 189 14:05:57 -131.025156 0.005802 BFGS: 190 14:05:57 -131.025169 0.004979 BFGS: 191 14:05:57 -131.025182 0.004637 BFGS: 192 14:05:57 -131.025198 0.004074 BFGS: 193 14:05:57 -131.025213 0.003585 BFGS: 194 14:05:58 -131.025224 0.003230 BFGS: 195 14:05:58 -131.025233 0.003156 BFGS: 196 14:05:58 -131.025243 0.003203 BFGS: 197 14:05:58 -131.025254 0.003168 BFGS: 198 14:05:58 -131.025263 0.003073 BFGS: 199 14:05:58 -131.025269 0.002653 BFGS: 200 14:05:58 -131.025274 0.002051 BFGS: 201 14:05:58 -131.025280 0.001962 BFGS: 202 14:05:58 -131.025284 0.001956 BFGS: 203 14:05:58 -131.025286 0.001952 BFGS: 204 14:05:58 -131.025288 0.001970 BFGS: 205 14:05:58 -131.025291 0.001971 BFGS: 206 14:05:58 -131.025294 0.001937 BFGS: 207 14:05:58 -131.025296 0.001874 BFGS: 208 14:05:59 -131.025299 0.001800 BFGS: 209 14:05:59 -131.025301 0.001803 BFGS: 210 14:05:59 -131.025304 0.001810 BFGS: 211 14:05:59 -131.025307 0.001788 BFGS: 212 14:05:59 -131.025309 0.001676 BFGS: 213 14:05:59 -131.025311 0.001720 BFGS: 214 14:05:59 -131.025315 0.001727 BFGS: 215 14:05:59 -131.025318 0.001608 BFGS: 216 14:05:59 -131.025320 0.001723 BFGS: 217 14:05:59 -131.025322 0.001498 BFGS: 218 14:05:59 -131.025323 0.001307 BFGS: 219 14:05:59 -131.025325 0.001123 BFGS: 220 14:05:59 -131.025327 0.001248 BFGS: 221 14:05:59 -131.025328 0.001454 BFGS: 222 14:05:59 -131.025329 0.001405 BFGS: 223 14:06:00 -131.025331 0.001052 BFGS: 224 14:06:00 -131.025333 0.001170 BFGS: 225 14:06:00 -131.025334 0.001414 BFGS: 226 14:06:00 -131.025335 0.001348 BFGS: 227 14:06:00 -131.025335 0.001098 BFGS: 228 14:06:00 -131.025336 0.000950 BFGS: 229 14:06:00 -131.025337 0.001048 BFGS: 230 14:06:00 -131.025337 0.000999 BFGS: 231 14:06:00 -131.025338 0.000915 BFGS: 232 14:06:00 -131.025338 0.000975 BFGS: 233 14:06:00 -131.025339 0.001258 BFGS: 234 14:06:00 -131.025340 0.001172 BFGS: 235 14:06:00 -131.025341 0.001112 BFGS: 236 14:06:00 -131.025342 0.001011 BFGS: 237 14:06:00 -131.025343 0.000949 BFGS: 238 14:06:01 -131.025345 0.001189 BFGS: 239 14:06:01 -131.025346 0.001277 BFGS: 240 14:06:01 -131.025347 0.001574 BFGS: 241 14:06:01 -131.025350 0.001982 BFGS: 242 14:06:01 -131.025352 0.002218 BFGS: 243 14:06:01 -131.025354 0.002143 BFGS: 244 14:06:01 -131.025356 0.001813 BFGS: 245 14:06:01 -131.025358 0.001417 BFGS: 246 14:06:01 -131.025360 0.001332 BFGS: 247 14:06:01 -131.025363 0.001170 BFGS: 248 14:06:01 -131.025365 0.001142 BFGS: 249 14:06:01 -131.025367 0.001103 BFGS: 250 14:06:02 -131.025368 0.001002 BFGS: 251 14:06:02 -131.025369 0.000878 BFGS: 252 14:06:02 -131.025370 0.001340 BFGS: 253 14:06:02 -131.025372 0.001596 BFGS: 254 14:06:02 -131.025374 0.001510 BFGS: 255 14:06:02 -131.025376 0.001307 BFGS: 256 14:06:02 -131.025378 0.001197 BFGS: 257 14:06:02 -131.025380 0.001111 BFGS: 258 14:06:02 -131.025381 0.001036 BFGS: 259 14:06:02 -131.025381 0.001040 BFGS: 260 14:06:02 -131.025383 0.001048 BFGS: 261 14:06:02 -131.025384 0.001035 BFGS: 262 14:06:03 -131.025385 0.001209 BFGS: 263 14:06:03 -131.025386 0.001062 BFGS: 264 14:06:03 -131.025386 0.000772 BFGS: 265 14:06:03 -131.025387 0.000554 BFGS: 266 14:06:03 -131.025387 0.000521 BFGS: 267 14:06:03 -131.025387 0.000478 BFGS: 268 14:06:03 -131.025388 0.000463 BFGS: 269 14:06:03 -131.025388 0.000452 BFGS: 270 14:06:03 -131.025388 0.000432 BFGS: 271 14:06:03 -131.025388 0.000402 BFGS: 272 14:06:03 -131.025388 0.000289 BFGS: 273 14:06:03 -131.025388 0.000168 BFGS: 274 14:06:03 -131.025388 0.000117 BFGS: 275 14:06:03 -131.025388 0.000097 BFGS: 276 14:06:04 -131.025388 0.000105 BFGS: 277 14:06:04 -131.025388 0.000091 BFGS: 278 14:06:04 -131.025388 0.000079 BFGS: 279 14:06:04 -131.025388 0.000082 BFGS: 280 14:06:04 -131.025388 0.000076 BFGS: 281 14:06:04 -131.025388 0.000066 BFGS: 282 14:06:04 -131.025388 0.000052 BFGS: 283 14:06:04 -131.025388 0.000039 BFGS: 284 14:06:04 -131.025389 0.000035 BFGS: 285 14:06:04 -131.025389 0.000037 BFGS: 286 14:06:04 -131.025389 0.000033 BFGS: 287 14:06:04 -131.025389 0.000033 BFGS: 288 14:06:04 -131.025389 0.000028 BFGS: 289 14:06:04 -131.025389 0.000031 BFGS: 290 14:06:04 -131.025389 0.000024 BFGS: 291 14:06:04 -131.025389 0.000023 BFGS: 292 14:06:05 -131.025389 0.000028 BFGS: 293 14:06:05 -131.025389 0.000035 BFGS: 294 14:06:05 -131.025389 0.000038 BFGS: 295 14:06:05 -131.025389 0.000037 BFGS: 296 14:06:05 -131.025389 0.000031 BFGS: 297 14:06:05 -131.025389 0.000029 BFGS: 298 14:06:05 -131.025389 0.000026 BFGS: 299 14:06:05 -131.025389 0.000019 BFGS: 300 14:06:05 -131.025389 0.000014 BFGS: 301 14:06:05 -131.025389 0.000015 BFGS: 302 14:06:05 -131.025389 0.000015 BFGS: 303 14:06:05 -131.025389 0.000013 BFGS: 304 14:06:05 -131.025389 0.000011 BFGS: 305 14:06:05 -131.025389 0.000010 BFGS: 306 14:06:05 -131.025389 0.000008 BFGS: 307 14:06:05 -131.025389 0.000006 BFGS: 308 14:06:06 -131.025389 0.000006 BFGS: 309 14:06:06 -131.025389 0.000006 BFGS: 310 14:06:06 -131.025389 0.000004 BFGS: 311 14:06:06 -131.025389 0.000002 BFGS: 312 14:06:06 -131.025389 0.000001 BFGS: 313 14:06:06 -131.025389 0.000001 BFGS: 314 14:06:06 -131.025389 0.000001 BFGS: 315 14:06:06 -131.025389 0.000000 BFGS: 316 14:06:06 -131.025389 0.000000 BFGS: 317 14:06:06 -131.025389 0.000000 BFGS: 318 14:06:06 -131.025389 0.000000 BFGS: 319 14:06:06 -131.025389 0.000000 BFGS: 320 14:06:06 -131.025389 0.000000 BFGS: 321 14:06:06 -131.025389 0.000000 BFGS: 322 14:06:07 -131.025389 0.000000 BFGS: 323 14:06:07 -131.025389 0.000000 BFGS: 324 14:06:07 -131.025389 0.000000 BFGS: 325 14:06:07 -131.025389 0.000000 BFGS: 326 14:06:07 -131.025389 0.000000 BFGS: 327 14:06:07 -131.025389 0.000000 Minimization converged after 327 steps. Maximum force component: 7.71747911924261e-09 eV/Angstrom Maximum stress component: 3.3266993059891574e-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 = [[2.37405645e-35 7.54206216e-01 0.00000000e+00] [1.87946135e-34 2.45793784e-01 9.37550210e-35] [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 1.67355230e-33 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([[12.16860248256987, -6.137232933668958e-19, -0.022366180352051884], [-4.411831958609437e-19, 8.28578561052845, 5.394876760157728e-18], [4.019949794403387, 9.106200667111996e-18, 14.372118027078459]]) forces = [[-2.35686075e-28 4.42637959e-09 2.88201668e-27] [ 2.35686075e-28 -4.42637959e-09 -2.88201668e-27] [ 1.72882650e-09 7.17102277e-28 1.23921580e-09] [-1.72882650e-09 -7.17102277e-28 -1.23921580e-09] [ 3.93106878e-09 -2.01658142e-27 -2.81597670e-09] [-3.93106878e-09 2.01658142e-27 2.81597670e-09] [-1.14154478e-09 2.61800367e-28 3.17566462e-10] [ 1.14154478e-09 -2.61800367e-28 -3.17566462e-10] [ 3.95121590e-10 2.77708667e-28 4.59032297e-10] [-3.95121590e-10 -2.77708667e-28 -4.59032297e-10] [ 9.94546853e-10 -9.40982337e-28 -1.37787910e-09] [-9.94546853e-10 9.40982337e-28 1.37787910e-09] [-1.45958761e-09 2.71732909e-27 4.08642241e-09] [ 1.45958761e-09 -2.71732909e-27 -4.08642241e-09] [-1.71837190e-09 -8.72259691e-28 -1.47809180e-09] [ 1.71837190e-09 8.72259691e-28 1.47809180e-09] [ 2.09049750e-09 -1.13355394e-10 -1.64240914e-09] [-2.09049750e-09 -1.13355394e-10 1.64240914e-09] [-2.09049750e-09 1.13355394e-10 1.64240914e-09] [ 2.09049750e-09 1.13355394e-10 -1.64240914e-09] [ 6.78284809e-10 -6.85948215e-10 -1.23117083e-09] [-6.78284809e-10 -6.85948215e-10 1.23117083e-09] [-6.78284809e-10 6.85948215e-10 1.23117083e-09] [ 6.78284809e-10 6.85948215e-10 -1.23117083e-09] [ 1.73850055e-09 2.01203859e-10 2.55674250e-10] [-1.73850055e-09 2.01203859e-10 -2.55674250e-10] [-1.73850055e-09 -2.01203859e-10 -2.55674250e-10] [ 1.73850055e-09 -2.01203859e-10 2.55674250e-10] [ 1.52768752e-09 -1.54835042e-09 4.55164334e-09] [-1.52768752e-09 -1.54835042e-09 -4.55164334e-09] [-1.52768752e-09 1.54835042e-09 -4.55164334e-09] [ 1.52768752e-09 1.54835042e-09 4.55164334e-09] [ 6.94075236e-10 -9.84816861e-10 -1.05554638e-09] [-6.94075236e-10 -9.84816861e-10 1.05554638e-09] [-6.94075236e-10 9.84816861e-10 1.05554638e-09] [ 6.94075236e-10 9.84816861e-10 -1.05554638e-09] [ 6.80205050e-09 1.31032759e-09 -5.57925326e-09] [-6.80205050e-09 1.31032759e-09 5.57925326e-09] [-6.80205050e-09 -1.31032759e-09 5.57925326e-09] [ 6.80205050e-09 -1.31032759e-09 -5.57925326e-09] [ 3.80926680e-09 2.18313815e-09 3.43301780e-09] [-3.80926680e-09 2.18313815e-09 -3.43301780e-09] [-3.80926680e-09 -2.18313815e-09 -3.43301780e-09] [ 3.80926680e-09 -2.18313815e-09 3.43301780e-09] [-4.47960614e-09 1.19647672e-09 7.71747912e-09] [ 4.47960614e-09 1.19647672e-09 -7.71747912e-09] [ 4.47960614e-09 -1.19647672e-09 -7.71747912e-09] [-4.47960614e-09 -1.19647672e-09 7.71747912e-09] [ 1.56690821e-09 3.81299920e-09 -7.14627927e-09] [-1.56690821e-09 3.81299920e-09 7.14627927e-09] [-1.56690821e-09 -3.81299920e-09 7.14627927e-09] [ 1.56690821e-09 -3.81299920e-09 -7.14627927e-09] [-9.10536866e-10 -2.07642588e-09 4.79613724e-09] [ 9.10536866e-10 -2.07642588e-09 -4.79613724e-09] [ 9.10536866e-10 2.07642588e-09 -4.79613724e-09] [-9.10536866e-10 2.07642588e-09 4.79613724e-09] [-4.64958328e-09 -3.36214014e-09 5.32010624e-09] [ 4.64958328e-09 -3.36214014e-09 -5.32010624e-09] [ 4.64958328e-09 3.36214014e-09 -5.32010624e-09] [-4.64958328e-09 3.36214014e-09 5.32010624e-09] [-5.75803929e-09 4.78178759e-09 -7.84916863e-10] [ 5.75803929e-09 4.78178759e-09 7.84916863e-10] [ 5.75803929e-09 -4.78178759e-09 7.84916863e-10] [-5.75803929e-09 -4.78178759e-09 -7.84916863e-10] [-2.19183559e-09 -1.94853872e-09 -2.34435338e-09] [ 2.19183559e-09 -1.94853872e-09 2.34435338e-09] [ 2.19183559e-09 1.94853872e-09 2.34435338e-09] [-2.19183559e-09 1.94853872e-09 -2.34435338e-09] [-3.19088952e-09 -6.73353172e-10 4.47244020e-09] [ 3.19088952e-09 -6.73353172e-10 -4.47244020e-09] [ 3.19088952e-09 6.73353172e-10 -4.47244020e-09] [-3.19088952e-09 6.73353172e-10 4.47244020e-09] [ 1.09743615e-09 1.37157723e-10 -6.94251465e-09] [-1.09743615e-09 1.37157723e-10 6.94251465e-09] [-1.09743615e-09 -1.37157723e-10 6.94251465e-09] [ 1.09743615e-09 -1.37157723e-10 -6.94251465e-09] [ 1.08643731e-09 -1.30216460e-09 -3.79660989e-09] [-1.08643731e-09 -1.30216460e-09 3.79660989e-09] [-1.08643731e-09 1.30216460e-09 3.79660989e-09] [ 1.08643731e-09 1.30216460e-09 -3.79660989e-09] [-9.33031431e-10 2.91109514e-09 3.44877268e-09] [ 9.33031431e-10 2.91109514e-09 -3.44877268e-09] [ 9.33031431e-10 -2.91109514e-09 -3.44877268e-09] [-9.33031431e-10 -2.91109514e-09 3.44877268e-09]] stress = [ 7.46396709e-12 -1.68385286e-12 -3.32669931e-11 -1.70554681e-31 2.84796953e-12 4.63984448e-31] energy per atom = -1.559826053735453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0