element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 16:16:42 -462.140092 2.656882 BFGS: 1 16:16:43 -464.686951 1.723450 BFGS: 2 16:16:43 -466.090868 0.840106 BFGS: 3 16:16:43 -466.211027 0.901026 BFGS: 4 16:16:43 -466.277011 0.905948 BFGS: 5 16:16:43 -466.415279 0.881037 BFGS: 6 16:16:44 -466.542225 0.869384 BFGS: 7 16:16:44 -466.663018 0.851286 BFGS: 8 16:16:44 -466.777600 0.829436 BFGS: 9 16:16:44 -466.885866 0.805499 BFGS: 10 16:16:44 -466.988138 0.780257 BFGS: 11 16:16:44 -467.084959 0.754223 BFGS: 12 16:16:44 -467.176936 0.727564 BFGS: 13 16:16:44 -467.264614 0.700511 BFGS: 14 16:16:44 -467.348103 0.673193 BFGS: 15 16:16:45 -467.427833 0.645745 BFGS: 16 16:16:45 -467.504160 0.618142 BFGS: 17 16:16:45 -467.577356 0.590469 BFGS: 18 16:16:45 -467.647625 0.562706 BFGS: 19 16:16:45 -467.715114 0.534917 BFGS: 20 16:16:45 -467.779926 0.507095 BFGS: 21 16:16:46 -467.842124 0.479289 BFGS: 22 16:16:46 -467.901743 0.451505 BFGS: 23 16:16:46 -467.958789 0.423783 BFGS: 24 16:16:46 -468.013247 0.396138 BFGS: 25 16:16:46 -468.065085 0.368607 BFGS: 26 16:16:47 -468.114254 0.341213 BFGS: 27 16:16:47 -468.160696 0.313992 BFGS: 28 16:16:47 -468.204344 0.286976 BFGS: 29 16:16:47 -468.245125 0.260207 BFGS: 30 16:16:47 -468.282970 0.233726 BFGS: 31 16:16:48 -468.317810 0.207588 BFGS: 32 16:16:48 -468.349593 0.181855 BFGS: 33 16:16:48 -468.378289 0.159414 BFGS: 34 16:16:48 -468.403908 0.154197 BFGS: 35 16:16:48 -468.426531 0.146899 BFGS: 36 16:16:48 -468.446369 0.137100 BFGS: 37 16:16:48 -468.463883 0.125916 BFGS: 38 16:16:49 -468.480090 0.112524 BFGS: 39 16:16:49 -468.497410 0.136896 BFGS: 40 16:16:49 -468.518246 0.159251 BFGS: 41 16:16:49 -468.548364 0.173543 BFGS: 42 16:16:50 -468.584826 0.167442 BFGS: 43 16:16:50 -468.616648 0.198296 BFGS: 44 16:16:50 -468.650842 0.197122 BFGS: 45 16:16:50 -468.705366 0.227161 BFGS: 46 16:16:50 -468.745816 0.232531 BFGS: 47 16:16:50 -468.778778 0.229729 BFGS: 48 16:16:50 -468.809606 0.224052 BFGS: 49 16:16:51 -468.839549 0.216958 BFGS: 50 16:16:51 -468.869076 0.209058 BFGS: 51 16:16:51 -468.898404 0.207977 BFGS: 52 16:16:52 -468.927645 0.212840 BFGS: 53 16:16:52 -468.956858 0.217228 BFGS: 54 16:16:52 -468.986073 0.221152 BFGS: 55 16:16:52 -469.015306 0.224597 BFGS: 56 16:16:53 -469.044559 0.227561 BFGS: 57 16:16:53 -469.073831 0.230031 BFGS: 58 16:16:53 -469.103114 0.231999 BFGS: 59 16:16:54 -469.132398 0.233450 BFGS: 60 16:16:54 -469.161671 0.234370 BFGS: 61 16:16:54 -469.190920 0.234742 BFGS: 62 16:16:54 -469.220130 0.234545 BFGS: 63 16:16:54 -469.249286 0.233756 BFGS: 64 16:16:54 -469.278372 0.232347 BFGS: 65 16:16:54 -469.307372 0.230284 BFGS: 66 16:16:54 -469.336269 0.227528 BFGS: 67 16:16:54 -469.365049 0.224031 BFGS: 68 16:16:54 -469.393696 0.219734 BFGS: 69 16:16:55 -469.422197 0.215262 BFGS: 70 16:16:55 -469.450540 0.211508 BFGS: 71 16:16:55 -469.478718 0.206910 BFGS: 72 16:16:55 -469.506731 0.201337 BFGS: 73 16:16:55 -469.534589 0.194606 BFGS: 74 16:16:55 -469.562323 0.186451 BFGS: 75 16:16:55 -469.590003 0.176455 BFGS: 76 16:16:55 -469.617781 0.163906 BFGS: 77 16:16:55 -469.646010 0.147363 BFGS: 78 16:16:55 -469.675623 0.122884 BFGS: 79 16:16:55 -469.699868 0.120437 BFGS: 80 16:16:55 -469.716549 0.105655 BFGS: 81 16:16:55 -469.728195 0.085354 BFGS: 82 16:16:55 -469.736491 0.065735 BFGS: 83 16:16:56 -469.742249 0.048472 BFGS: 84 16:16:56 -469.745568 0.038203 BFGS: 85 16:16:56 -469.746757 0.032516 BFGS: 86 16:16:56 -469.747550 0.035778 BFGS: 87 16:16:56 -469.750674 0.038716 BFGS: 88 16:16:56 -469.755384 0.051457 BFGS: 89 16:16:56 -469.763237 0.077657 BFGS: 90 16:16:56 -469.771113 0.090536 BFGS: 91 16:16:56 -469.777949 0.089694 BFGS: 92 16:16:57 -469.785286 0.090388 BFGS: 93 16:16:57 -469.792318 0.077390 BFGS: 94 16:16:57 -469.800288 0.086737 BFGS: 95 16:16:58 -469.805200 0.090555 BFGS: 96 16:16:58 -469.808680 0.080033 BFGS: 97 16:16:58 -469.812618 0.065667 BFGS: 98 16:16:58 -469.817765 0.062465 BFGS: 99 16:16:58 -469.822270 0.049177 BFGS: 100 16:16:58 -469.824159 0.034228 BFGS: 101 16:16:58 -469.824593 0.017912 BFGS: 102 16:16:58 -469.824764 0.016387 BFGS: 103 16:16:59 -469.824919 0.015365 BFGS: 104 16:16:59 -469.825048 0.013863 BFGS: 105 16:16:59 -469.825144 0.015089 BFGS: 106 16:16:59 -469.825238 0.014253 BFGS: 107 16:16:59 -469.825336 0.012261 BFGS: 108 16:16:59 -469.825431 0.013002 BFGS: 109 16:16:59 -469.825511 0.013942 BFGS: 110 16:16:59 -469.825571 0.014520 BFGS: 111 16:16:59 -469.825611 0.014511 BFGS: 112 16:17:00 -469.825638 0.014102 BFGS: 113 16:17:00 -469.825663 0.013557 BFGS: 114 16:17:00 -469.825695 0.012929 BFGS: 115 16:17:00 -469.825738 0.012342 BFGS: 116 16:17:00 -469.825790 0.011979 BFGS: 117 16:17:00 -469.825848 0.011934 BFGS: 118 16:17:00 -469.825919 0.012053 BFGS: 119 16:17:00 -469.826032 0.012644 BFGS: 120 16:17:00 -469.826225 0.018728 BFGS: 121 16:17:01 -469.826524 0.022378 BFGS: 122 16:17:01 -469.826874 0.026573 BFGS: 123 16:17:01 -469.827172 0.027282 BFGS: 124 16:17:01 -469.827412 0.025192 BFGS: 125 16:17:01 -469.827681 0.021892 BFGS: 126 16:17:01 -469.828051 0.028047 BFGS: 127 16:17:01 -469.828475 0.031959 BFGS: 128 16:17:01 -469.828796 0.024936 BFGS: 129 16:17:01 -469.828957 0.014249 BFGS: 130 16:17:01 -469.829039 0.012384 BFGS: 131 16:17:02 -469.829104 0.009848 BFGS: 132 16:17:02 -469.829163 0.007893 BFGS: 133 16:17:02 -469.829206 0.007359 BFGS: 134 16:17:02 -469.829233 0.005083 BFGS: 135 16:17:02 -469.829248 0.004180 BFGS: 136 16:17:02 -469.829259 0.004224 BFGS: 137 16:17:02 -469.829269 0.004148 BFGS: 138 16:17:03 -469.829279 0.003913 BFGS: 139 16:17:03 -469.829289 0.003846 BFGS: 140 16:17:03 -469.829297 0.003411 BFGS: 141 16:17:03 -469.829304 0.003126 BFGS: 142 16:17:03 -469.829310 0.002473 BFGS: 143 16:17:03 -469.829314 0.002047 BFGS: 144 16:17:03 -469.829317 0.001505 BFGS: 145 16:17:04 -469.829319 0.001238 BFGS: 146 16:17:04 -469.829321 0.001662 BFGS: 147 16:17:04 -469.829323 0.002117 BFGS: 148 16:17:04 -469.829327 0.002514 BFGS: 149 16:17:04 -469.829330 0.001970 BFGS: 150 16:17:04 -469.829332 0.001819 BFGS: 151 16:17:04 -469.829335 0.001824 BFGS: 152 16:17:05 -469.829337 0.001941 BFGS: 153 16:17:05 -469.829339 0.001427 BFGS: 154 16:17:05 -469.829341 0.001195 BFGS: 155 16:17:05 -469.829341 0.000954 BFGS: 156 16:17:06 -469.829342 0.000845 BFGS: 157 16:17:06 -469.829343 0.000914 BFGS: 158 16:17:06 -469.829343 0.000732 BFGS: 159 16:17:07 -469.829344 0.000665 BFGS: 160 16:17:07 -469.829344 0.000654 BFGS: 161 16:17:07 -469.829344 0.000648 BFGS: 162 16:17:07 -469.829344 0.000644 BFGS: 163 16:17:08 -469.829344 0.000638 BFGS: 164 16:17:08 -469.829344 0.000714 BFGS: 165 16:17:08 -469.829344 0.001049 BFGS: 166 16:17:08 -469.829345 0.001235 BFGS: 167 16:17:08 -469.829346 0.001337 BFGS: 168 16:17:09 -469.829347 0.001374 BFGS: 169 16:17:09 -469.829348 0.001207 BFGS: 170 16:17:09 -469.829348 0.001006 BFGS: 171 16:17:09 -469.829349 0.001170 BFGS: 172 16:17:09 -469.829350 0.000836 BFGS: 173 16:17:10 -469.829350 0.000485 BFGS: 174 16:17:10 -469.829351 0.000304 BFGS: 175 16:17:10 -469.829351 0.000220 BFGS: 176 16:17:10 -469.829351 0.000181 BFGS: 177 16:17:10 -469.829351 0.000176 BFGS: 178 16:17:11 -469.829351 0.000172 BFGS: 179 16:17:11 -469.829351 0.000144 BFGS: 180 16:17:11 -469.829351 0.000069 BFGS: 181 16:17:11 -469.829351 0.000022 BFGS: 182 16:17:11 -469.829351 0.000011 BFGS: 183 16:17:12 -469.829351 0.000011 BFGS: 184 16:17:12 -469.829351 0.000009 BFGS: 185 16:17:12 -469.829351 0.000010 BFGS: 186 16:17:12 -469.829351 0.000007 BFGS: 187 16:17:12 -469.829351 0.000005 BFGS: 188 16:17:13 -469.829351 0.000004 BFGS: 189 16:17:13 -469.829351 0.000005 BFGS: 190 16:17:13 -469.829351 0.000005 BFGS: 191 16:17:13 -469.829351 0.000004 BFGS: 192 16:17:14 -469.829351 0.000002 BFGS: 193 16:17:14 -469.829351 0.000002 BFGS: 194 16:17:14 -469.829351 0.000001 BFGS: 195 16:17:14 -469.829351 0.000001 BFGS: 196 16:17:15 -469.829351 0.000001 BFGS: 197 16:17:15 -469.829351 0.000001 BFGS: 198 16:17:15 -469.829351 0.000001 BFGS: 199 16:17:15 -469.829351 0.000001 BFGS: 200 16:17:15 -469.829351 0.000001 BFGS: 201 16:17:16 -469.829351 0.000001 BFGS: 202 16:17:16 -469.829351 0.000001 BFGS: 203 16:17:16 -469.829351 0.000001 BFGS: 204 16:17:16 -469.829351 0.000001 BFGS: 205 16:17:16 -469.829351 0.000001 BFGS: 206 16:17:16 -469.829351 0.000001 BFGS: 207 16:17:17 -469.829351 0.000001 BFGS: 208 16:17:17 -469.829351 0.000001 BFGS: 209 16:17:17 -469.829351 0.000001 BFGS: 210 16:17:17 -469.829351 0.000001 BFGS: 211 16:17:17 -469.829351 0.000001 BFGS: 212 16:17:17 -469.829351 0.000001 BFGS: 213 16:17:18 -469.829351 0.000001 BFGS: 214 16:17:18 -469.829351 0.000001 BFGS: 215 16:17:18 -469.829351 0.000001 BFGS: 216 16:17:18 -469.829351 0.000001 BFGS: 217 16:17:18 -469.829351 0.000001 BFGS: 218 16:17:19 -469.829351 0.000001 BFGS: 219 16:17:19 -469.829351 0.000001 BFGS: 220 16:17:19 -469.829351 0.000001 BFGS: 221 16:17:19 -469.829351 0.000001 BFGS: 222 16:17:20 -469.829351 0.000001 BFGS: 223 16:17:20 -469.829351 0.000001 BFGS: 224 16:17:20 -469.829351 0.000001 BFGS: 225 16:17:20 -469.829351 0.000001 BFGS: 226 16:17:20 -469.829351 0.000001 BFGS: 227 16:17:21 -469.829351 0.000001 BFGS: 228 16:17:21 -469.829351 0.000001 BFGS: 229 16:17:21 -469.829351 0.000001 BFGS: 230 16:17:21 -469.829351 0.000001 BFGS: 231 16:17:22 -469.829351 0.000001 BFGS: 232 16:17:22 -469.829351 0.000001 BFGS: 233 16:17:22 -469.829351 0.000001 BFGS: 234 16:17:22 -469.829351 0.000001 BFGS: 235 16:17:22 -469.829351 0.000001 BFGS: 236 16:17:23 -469.829351 0.000001 BFGS: 237 16:17:23 -469.829351 0.000001 BFGS: 238 16:17:23 -469.829351 0.000001 BFGS: 239 16:17:23 -469.829351 0.000001 BFGS: 240 16:17:23 -469.829351 0.000001 BFGS: 241 16:17:24 -469.829351 0.000001 BFGS: 242 16:17:24 -469.829351 0.000001 BFGS: 243 16:17:24 -469.829351 0.000001 BFGS: 244 16:17:24 -469.829351 0.000001 BFGS: 245 16:17:24 -469.829351 0.000001 BFGS: 246 16:17:24 -469.829351 0.000001 BFGS: 247 16:17:25 -469.829351 0.000001 BFGS: 248 16:17:25 -469.829351 0.000001 BFGS: 249 16:17:25 -469.829351 0.000001 BFGS: 250 16:17:25 -469.829351 0.000001 BFGS: 251 16:17:25 -469.829351 0.000001 BFGS: 252 16:17:25 -469.829351 0.000001 BFGS: 253 16:17:25 -469.829351 0.000001 BFGS: 254 16:17:26 -469.829351 0.000001 BFGS: 255 16:17:26 -469.829351 0.000001 BFGS: 256 16:17:26 -469.829351 0.000001 BFGS: 257 16:17:26 -469.829351 0.000001 BFGS: 258 16:17:26 -469.829351 0.000001 BFGS: 259 16:17:26 -469.829351 0.000001 BFGS: 260 16:17:26 -469.829351 0.000001 BFGS: 261 16:17:27 -469.829351 0.000001 BFGS: 262 16:17:27 -469.829351 0.000001 BFGS: 263 16:17:27 -469.829351 0.000001 BFGS: 264 16:17:27 -469.829351 0.000001 BFGS: 265 16:17:27 -469.829351 0.000001 BFGS: 266 16:17:27 -469.829351 0.000001 BFGS: 267 16:17:27 -469.829351 0.000001 BFGS: 268 16:17:28 -469.829351 0.000001 BFGS: 269 16:17:28 -469.829351 0.000001 BFGS: 270 16:17:28 -469.829351 0.000001 BFGS: 271 16:17:28 -469.829351 0.000001 BFGS: 272 16:17:28 -469.829351 0.000001 BFGS: 273 16:17:28 -469.829351 0.000001 BFGS: 274 16:17:28 -469.829351 0.000001 BFGS: 275 16:17:29 -469.829351 0.000001 BFGS: 276 16:17:29 -469.829351 0.000001 BFGS: 277 16:17:29 -469.829351 0.000001 BFGS: 278 16:17:29 -469.829351 0.000001 BFGS: 279 16:17:29 -469.829351 0.000001 BFGS: 280 16:17:29 -469.829351 0.000001 BFGS: 281 16:17:30 -469.829351 0.000001 BFGS: 282 16:17:30 -469.829351 0.000001 BFGS: 283 16:17:30 -469.829351 0.000001 BFGS: 284 16:17:30 -469.829351 0.000001 BFGS: 285 16:17:30 -469.829351 0.000001 BFGS: 286 16:17:30 -469.829351 0.000001 BFGS: 287 16:17:31 -469.829351 0.000001 BFGS: 288 16:17:31 -469.829351 0.000001 BFGS: 289 16:17:31 -469.829351 0.000001 BFGS: 290 16:17:31 -469.829351 0.000001 BFGS: 291 16:17:31 -469.829351 0.000001 BFGS: 292 16:17:31 -469.829351 0.000001 BFGS: 293 16:17:31 -469.829351 0.000001 BFGS: 294 16:17:31 -469.829351 0.000001 BFGS: 295 16:17:32 -469.829351 0.000001 BFGS: 296 16:17:32 -469.829351 0.000001 BFGS: 297 16:17:32 -469.829351 0.000001 BFGS: 298 16:17:32 -469.829351 0.000001 BFGS: 299 16:17:32 -469.829351 0.000001 BFGS: 300 16:17:32 -469.829351 0.000001 BFGS: 301 16:17:32 -469.829351 0.000001 BFGS: 302 16:17:33 -469.829351 0.000001 BFGS: 303 16:17:33 -469.829351 0.000001 BFGS: 304 16:17:33 -469.829351 0.000001 BFGS: 305 16:17:33 -469.829351 0.000001 BFGS: 306 16:17:33 -469.829351 0.000001 BFGS: 307 16:17:33 -469.829351 0.000001 BFGS: 308 16:17:33 -469.829351 0.000001 BFGS: 309 16:17:33 -469.829351 0.000001 BFGS: 310 16:17:34 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3711 16:24:36 -469.829351 0.000000 BFGS: 3712 16:24:36 -469.829351 0.000000 BFGS: 3713 16:24:36 -469.829351 0.000000 BFGS: 3714 16:24:36 -469.829351 0.000000 BFGS: 3715 16:24:37 -469.829351 0.000000 BFGS: 3716 16:24:37 -469.829351 0.000000 BFGS: 3717 16:24:37 -469.829351 0.000000 BFGS: 3718 16:24:37 -469.829351 0.000000 BFGS: 3719 16:24:37 -469.829351 0.000000 BFGS: 3720 16:24:37 -469.829351 0.000000 BFGS: 3721 16:24:37 -469.829351 0.000000 BFGS: 3722 16:24:38 -469.829351 0.000000 BFGS: 3723 16:24:38 -469.829351 0.000000 BFGS: 3724 16:24:38 -469.829351 0.000000 BFGS: 3725 16:24:38 -469.829351 0.000000 BFGS: 3726 16:24:38 -469.829351 0.000000 BFGS: 3727 16:24:38 -469.829351 0.000000 BFGS: 3728 16:24:38 -469.829351 0.000000 BFGS: 3729 16:24:38 -469.829351 0.000000 BFGS: 3730 16:24:38 -469.829351 0.000000 BFGS: 3731 16:24:39 -469.829351 0.000000 BFGS: 3732 16:24:39 -469.829351 0.000000 BFGS: 3733 16:24:39 -469.829351 0.000000 BFGS: 3734 16:24:39 -469.829351 0.000000 BFGS: 3735 16:24:39 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0.000000 BFGS: 3760 16:24:42 -469.829351 0.000000 BFGS: 3761 16:24:42 -469.829351 0.000000 BFGS: 3762 16:24:42 -469.829351 0.000000 BFGS: 3763 16:24:42 -469.829351 0.000000 BFGS: 3764 16:24:42 -469.829351 0.000000 BFGS: 3765 16:24:42 -469.829351 0.000000 BFGS: 3766 16:24:42 -469.829351 0.000000 BFGS: 3767 16:24:42 -469.829351 0.000000 BFGS: 3768 16:24:42 -469.829351 0.000000 BFGS: 3769 16:24:42 -469.829351 0.000000 BFGS: 3770 16:24:42 -469.829351 0.000000 BFGS: 3771 16:24:42 -469.829351 0.000000 BFGS: 3772 16:24:42 -469.829351 0.000000 BFGS: 3773 16:24:43 -469.829351 0.000000 BFGS: 3774 16:24:43 -469.829351 0.000000 BFGS: 3775 16:24:43 -469.829351 0.000000 BFGS: 3776 16:24:43 -469.829351 0.000000 BFGS: 3777 16:24:43 -469.829351 0.000000 BFGS: 3778 16:24:43 -469.829351 0.000000 BFGS: 3779 16:24:43 -469.829351 0.000000 BFGS: 3780 16:24:43 -469.829351 0.000000 BFGS: 3781 16:24:43 -469.829351 0.000000 BFGS: 3782 16:24:43 -469.829351 0.000000 BFGS: 3783 16:24:43 -469.829351 0.000000 BFGS: 3784 16:24:43 -469.829351 0.000000 BFGS: 3785 16:24:43 -469.829351 0.000000 BFGS: 3786 16:24:43 -469.829351 0.000000 BFGS: 3787 16:24:43 -469.829351 0.000000 BFGS: 3788 16:24:43 -469.829351 0.000000 BFGS: 3789 16:24:44 -469.829351 0.000000 BFGS: 3790 16:24:44 -469.829351 0.000000 BFGS: 3791 16:24:44 -469.829351 0.000000 BFGS: 3792 16:24:44 -469.829351 0.000000 BFGS: 3793 16:24:44 -469.829351 0.000000 BFGS: 3794 16:24:44 -469.829351 0.000000 BFGS: 3795 16:24:44 -469.829351 0.000000 BFGS: 3796 16:24:44 -469.829351 0.000000 BFGS: 3797 16:24:44 -469.829351 0.000000 BFGS: 3798 16:24:44 -469.829351 0.000000 BFGS: 3799 16:24:44 -469.829351 0.000000 BFGS: 3800 16:24:45 -469.829351 0.000000 BFGS: 3801 16:24:45 -469.829351 0.000000 BFGS: 3802 16:24:45 -469.829351 0.000000 BFGS: 3803 16:24:45 -469.829351 0.000000 BFGS: 3804 16:24:45 -469.829351 0.000000 BFGS: 3805 16:24:45 -469.829351 0.000000 BFGS: 3806 16:24:45 -469.829351 0.000000 BFGS: 3807 16:24:45 -469.829351 0.000000 BFGS: 3808 16:24:45 -469.829351 0.000000 BFGS: 3809 16:24:45 -469.829351 0.000000 BFGS: 3810 16:24:45 -469.829351 0.000000 BFGS: 3811 16:24:46 -469.829351 0.000000 BFGS: 3812 16:24:46 -469.829351 0.000000 BFGS: 3813 16:24:46 -469.829351 0.000000 BFGS: 3814 16:24:46 -469.829351 0.000000 BFGS: 3815 16:24:46 -469.829351 0.000000 BFGS: 3816 16:24:46 -469.829351 0.000000 BFGS: 3817 16:24:46 -469.829351 0.000000 BFGS: 3818 16:24:46 -469.829351 0.000000 BFGS: 3819 16:24:47 -469.829351 0.000000 BFGS: 3820 16:24:47 -469.829351 0.000000 BFGS: 3821 16:24:47 -469.829351 0.000000 BFGS: 3822 16:24:47 -469.829351 0.000000 BFGS: 3823 16:24:47 -469.829351 0.000000 BFGS: 3824 16:24:47 -469.829351 0.000000 BFGS: 3825 16:24:47 -469.829351 0.000000 Minimization converged after 3825 steps. Maximum force component: 9.114810221656497e-10 eV/Angstrom Maximum stress component: 2.815129582533685e-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', '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 = [[2.50000000e-01 2.25431227e-01 7.50000000e-01] [7.50000000e-01 2.25431227e-01 2.50000000e-01] [7.50000000e-01 7.25431227e-01 7.50000000e-01] [2.50000000e-01 7.25431227e-01 2.50000000e-01] [3.00215614e-01 7.47843859e-02 8.50431227e-01] [6.99784386e-01 7.47843859e-02 1.49568773e-01] [8.00215614e-01 5.74784386e-01 8.50431227e-01] [1.99784386e-01 5.74784386e-01 1.49568773e-01] [6.99784386e-01 9.25215613e-01 3.50431227e-01] [3.00215614e-01 9.25215613e-01 6.49568773e-01] [1.99784386e-01 4.25215613e-01 3.50431227e-01] [8.00215614e-01 4.25215613e-01 6.49568773e-01] [5.74784386e-01 6.99784386e-01 6.00431227e-01] [4.25215614e-01 6.99784386e-01 3.99568773e-01] [7.47843863e-02 1.99784386e-01 6.00431227e-01] [9.25215614e-01 1.99784386e-01 3.99568773e-01] [4.25215614e-01 3.00215613e-01 1.00431227e-01] [5.74784386e-01 3.00215613e-01 8.99568773e-01] [9.25215614e-01 8.00215613e-01 1.00431227e-01] [7.47843864e-02 8.00215613e-01 8.99568773e-01] [4.25215614e-01 1.99784386e-01 8.99568773e-01] [5.74784386e-01 1.99784386e-01 1.00431227e-01] [9.25215614e-01 6.99784386e-01 8.99568773e-01] [7.47843863e-02 6.99784386e-01 1.00431227e-01] [5.74784386e-01 8.00215613e-01 3.99568773e-01] [4.25215614e-01 8.00215613e-01 6.00431227e-01] [7.47843864e-02 3.00215613e-01 3.99568773e-01] [9.25215614e-01 3.00215613e-01 6.00431227e-01] [1.99784386e-01 7.47843859e-02 6.49568773e-01] [8.00215614e-01 7.47843859e-02 3.50431227e-01] [6.99784386e-01 5.74784386e-01 6.49568773e-01] [3.00215614e-01 5.74784386e-01 3.50431227e-01] [8.00215614e-01 9.25215613e-01 1.49568773e-01] [1.99784386e-01 9.25215613e-01 8.50431227e-01] [3.00215614e-01 4.25215613e-01 1.49568773e-01] [6.99784386e-01 4.25215613e-01 8.50431227e-01] [2.74568773e-01 2.50000000e-01 1.00000000e+00] [7.25431227e-01 2.50000000e-01 2.23649765e-10] [7.74568773e-01 7.50000000e-01 1.00000000e+00] [2.25431227e-01 7.50000000e-01 2.23649543e-10] [7.25431227e-01 7.50000000e-01 5.00000000e-01] [2.74568773e-01 7.50000000e-01 5.00000000e-01] [2.25431227e-01 2.50000000e-01 5.00000000e-01] [7.74568773e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.74568772e-01 2.50000000e-01] [2.50000000e-01 7.74568772e-01 7.50000000e-01] [2.50000000e-01 2.74568772e-01 2.50000000e-01] [7.50000000e-01 2.74568772e-01 7.50000000e-01] [2.26502412e-19 7.49999999e-01 1.00000000e+00] [5.00000000e-01 2.49999999e-01 1.00000000e+00] [9.79850000e-18 2.49999999e-01 5.00000000e-01] [5.00000000e-01 7.49999999e-01 5.00000000e-01] [7.50000000e-01 1.00000000e+00 2.50000000e-01] [2.50000000e-01 1.00000000e+00 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [3.12500000e-01 3.12499999e-01 1.25000000e-01] [6.87500000e-01 3.12499999e-01 8.75000000e-01] [8.12500000e-01 8.12499999e-01 1.25000000e-01] [1.87500000e-01 8.12499999e-01 8.75000000e-01] [6.87500000e-01 6.87500000e-01 6.25000000e-01] [3.12500000e-01 6.87500000e-01 3.75000000e-01] [1.87500000e-01 1.87500000e-01 6.25000000e-01] [8.12500000e-01 1.87500000e-01 3.75000000e-01] [6.87500000e-01 8.12499999e-01 3.75000000e-01] [3.12500000e-01 8.12499999e-01 6.25000000e-01] [1.87500000e-01 3.12499999e-01 3.75000000e-01] [8.12500000e-01 3.12499999e-01 6.25000000e-01] [3.12500000e-01 1.87500000e-01 8.75000000e-01] [6.87500000e-01 1.87500000e-01 1.25000000e-01] [8.12500000e-01 6.87500000e-01 8.75000000e-01] [1.87500000e-01 6.87500000e-01 1.25000000e-01]] cellpar = Cell([[14.342011981278882, -1.0876415060144996e-19, -0.01266310674990752], [-7.041116680738646e-20, 14.34201753912626, 1.3095813059588786e-16], [0.00895419868433405, 9.442034449589586e-17, 10.141333916514482]]) forces = [[ 1.35888532e-10 -4.73299107e-10 -2.20002266e-10] [-1.35888532e-10 -4.73299107e-10 2.20002266e-10] [ 1.35888532e-10 -4.73299107e-10 -2.20002266e-10] [-1.35888532e-10 -4.73299107e-10 2.20002266e-10] [-1.76025333e-10 -4.69505917e-10 6.73712034e-10] [ 1.76025333e-10 -4.69505917e-10 -6.73712034e-10] [-1.76025333e-10 -4.69505917e-10 6.73712034e-10] [ 1.76025333e-10 -4.69505917e-10 -6.73712034e-10] [-9.09664427e-11 2.12025383e-10 -9.40213879e-11] [ 9.09664427e-11 2.12025383e-10 9.40213879e-11] [-9.09664427e-11 2.12025383e-10 -9.40213879e-11] [ 9.09664427e-11 2.12025383e-10 9.40213879e-11] [ 5.04667525e-10 7.70268502e-10 -2.78412772e-10] [-5.04667525e-10 7.70268502e-10 2.78412772e-10] [ 5.04667525e-10 7.70268502e-10 -2.78412772e-10] [-5.04667525e-10 7.70268502e-10 2.78412772e-10] [-3.42022388e-10 3.84798332e-10 -4.81272485e-10] [ 3.42022388e-10 3.84798332e-10 4.81272485e-10] [-3.42022388e-10 3.84798332e-10 -4.81272485e-10] [ 3.42022388e-10 3.84798332e-10 4.81272485e-10] [-1.61518974e-10 6.07439724e-10 9.70766609e-11] [ 1.61518974e-10 6.07439724e-10 -9.70766609e-11] [-1.61518974e-10 6.07439724e-10 9.70766609e-11] [ 1.61518974e-10 6.07439724e-10 -9.70766609e-11] [ 1.54937320e-10 -5.63818575e-11 -2.52033512e-10] [-1.54937320e-10 -5.63818575e-11 2.52033512e-10] [ 1.54937320e-10 -5.63818575e-11 -2.52033512e-10] [-1.54937320e-10 -5.63818575e-11 2.52033512e-10] [ 2.37475659e-10 -1.64578234e-10 -5.03931580e-10] [-2.37475659e-10 -1.64578234e-10 5.03931580e-10] [ 2.37475659e-10 -1.64578234e-10 -5.03931580e-10] [-2.37475659e-10 -1.64578234e-10 5.03931580e-10] [ 4.54179500e-10 -4.09345700e-10 1.10823066e-10] [-4.54179500e-10 -4.09345700e-10 -1.10823066e-10] [ 4.54179500e-10 -4.09345700e-10 1.10823066e-10] [-4.54179500e-10 -4.09345700e-10 -1.10823066e-10] [ 5.33494665e-10 -3.93623661e-10 -1.62930072e-10] [-5.33494665e-10 -3.93623661e-10 1.62930072e-10] [ 5.33494665e-10 -3.93623661e-10 -1.62930072e-10] [-5.33494665e-10 -3.93623661e-10 1.62930072e-10] [ 2.25439669e-11 4.14017702e-10 3.27757480e-10] [-2.25439669e-11 4.14017702e-10 -3.27757480e-10] [ 2.25439669e-11 4.14017702e-10 3.27757480e-10] [-2.25439669e-11 4.14017702e-10 -3.27757480e-10] [-6.39007243e-10 -3.31273192e-10 -1.82465340e-10] [ 6.39007243e-10 -3.31273192e-10 1.82465340e-10] [-6.39007243e-10 -3.31273192e-10 -1.82465340e-10] [ 6.39007243e-10 -3.31273192e-10 1.82465340e-10] [-4.47485454e-30 9.11481022e-10 8.32280747e-27] [-4.47485454e-30 9.11481022e-10 8.32280747e-27] [-2.52731037e-30 5.14786664e-10 4.70055897e-27] [-2.52731037e-30 5.14786664e-10 4.70055897e-27] [ 2.20170702e-10 -6.45516158e-11 -1.49401083e-10] [-2.20170702e-10 -6.45516158e-11 1.49401083e-10] [ 2.20170702e-10 -6.45516158e-11 -1.49401083e-10] [-2.20170702e-10 -6.45516158e-11 1.49401083e-10] [-5.32642517e-10 -2.32791065e-10 4.24138425e-10] [ 5.32642517e-10 -2.32791065e-10 -4.24138425e-10] [-5.32642517e-10 -2.32791065e-10 4.24138425e-10] [ 5.32642517e-10 -2.32791065e-10 -4.24138425e-10] [ 4.33130266e-10 -3.46492334e-10 -2.98790396e-10] [-4.33130266e-10 -3.46492334e-10 2.98790396e-10] [ 4.33130266e-10 -3.46492334e-10 -2.98790396e-10] [-4.33130266e-10 -3.46492334e-10 2.98790396e-10] [ 7.99795924e-11 2.12501919e-10 3.30597039e-10] [-7.99795924e-11 2.12501919e-10 -3.30597039e-10] [ 7.99795924e-11 2.12501919e-10 3.30597039e-10] [-7.99795924e-11 2.12501919e-10 -3.30597039e-10] [ 2.74434364e-11 -3.72338868e-10 7.43605524e-11] [-2.74434364e-11 -3.72338868e-10 -7.43605524e-11] [ 2.74434364e-11 -3.72338868e-10 7.43605524e-11] [-2.74434364e-11 -3.72338868e-10 -7.43605524e-11]] stress = [ 2.22127783e-10 -2.18466046e-10 3.39472625e-12 1.38158433e-30 2.81512958e-10 2.16215065e-30] energy per atom = -6.525407649213987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC72_5_12c_ab5c, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.