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: 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', '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 15:17:37 -103.274128 1.028360 BFGS: 1 15:17:37 -103.773705 0.863270 BFGS: 2 15:17:37 -104.731703 0.274696 BFGS: 3 15:17:37 -104.795372 0.160005 BFGS: 4 15:17:37 -104.804363 0.135782 BFGS: 5 15:17:37 -104.831157 0.109498 BFGS: 6 15:17:37 -104.834944 0.107827 BFGS: 7 15:17:38 -104.859957 0.099887 BFGS: 8 15:17:38 -104.866297 0.084687 BFGS: 9 15:17:38 -104.873824 0.109334 BFGS: 10 15:17:38 -104.882154 0.115683 BFGS: 11 15:17:38 -104.895647 0.132935 BFGS: 12 15:17:38 -104.909030 0.158032 BFGS: 13 15:17:38 -104.924939 0.174177 BFGS: 14 15:17:38 -104.945758 0.197489 BFGS: 15 15:17:38 -104.970903 0.164644 BFGS: 16 15:17:38 -104.993020 0.114869 BFGS: 17 15:17:38 -105.007953 0.110183 BFGS: 18 15:17:39 -105.019410 0.122255 BFGS: 19 15:17:39 -105.034772 0.163080 BFGS: 20 15:17:39 -105.055377 0.183063 BFGS: 21 15:17:39 -105.076246 0.209685 BFGS: 22 15:17:39 -105.094686 0.183078 BFGS: 23 15:17:39 -105.116241 0.187112 BFGS: 24 15:17:39 -105.144639 0.191970 BFGS: 25 15:17:39 -105.176210 0.235223 BFGS: 26 15:17:39 -105.205289 0.210694 BFGS: 27 15:17:39 -105.230049 0.162598 BFGS: 28 15:17:39 -105.249124 0.121543 BFGS: 29 15:17:39 -105.258908 0.097131 BFGS: 30 15:17:40 -105.264935 0.094453 BFGS: 31 15:17:40 -105.269211 0.091201 BFGS: 32 15:17:40 -105.272617 0.086915 BFGS: 33 15:17:40 -105.274984 0.082617 BFGS: 34 15:17:40 -105.276539 0.079404 BFGS: 35 15:17:40 -105.277829 0.077043 BFGS: 36 15:17:41 -105.279365 0.074571 BFGS: 37 15:17:41 -105.281379 0.071413 BFGS: 38 15:17:41 -105.283826 0.073724 BFGS: 39 15:17:41 -105.286515 0.075676 BFGS: 40 15:17:41 -105.289278 0.076060 BFGS: 41 15:17:41 -105.291927 0.074501 BFGS: 42 15:17:41 -105.294300 0.071490 BFGS: 43 15:17:42 -105.296517 0.067917 BFGS: 44 15:17:42 -105.298986 0.068281 BFGS: 45 15:17:42 -105.302312 0.082193 BFGS: 46 15:17:42 -105.306929 0.089702 BFGS: 47 15:17:42 -105.311609 0.087642 BFGS: 48 15:17:42 -105.316256 0.069158 BFGS: 49 15:17:42 -105.320402 0.055807 BFGS: 50 15:17:42 -105.323536 0.057146 BFGS: 51 15:17:42 -105.325086 0.046270 BFGS: 52 15:17:42 -105.326220 0.039555 BFGS: 53 15:17:43 -105.327291 0.035629 BFGS: 54 15:17:43 -105.328040 0.032097 BFGS: 55 15:17:43 -105.328774 0.031822 BFGS: 56 15:17:43 -105.329571 0.033300 BFGS: 57 15:17:43 -105.330440 0.030253 BFGS: 58 15:17:43 -105.331162 0.028664 BFGS: 59 15:17:43 -105.331624 0.026399 BFGS: 60 15:17:43 -105.331904 0.019267 BFGS: 61 15:17:43 -105.332109 0.014144 BFGS: 62 15:17:43 -105.332262 0.012845 BFGS: 63 15:17:44 -105.332348 0.012894 BFGS: 64 15:17:44 -105.332392 0.013033 BFGS: 65 15:17:44 -105.332429 0.013129 BFGS: 66 15:17:44 -105.332473 0.013107 BFGS: 67 15:17:44 -105.332524 0.012897 BFGS: 68 15:17:44 -105.332576 0.012538 BFGS: 69 15:17:44 -105.332627 0.012170 BFGS: 70 15:17:44 -105.332675 0.011941 BFGS: 71 15:17:45 -105.332715 0.011945 BFGS: 72 15:17:45 -105.332746 0.012115 BFGS: 73 15:17:45 -105.332776 0.012315 BFGS: 74 15:17:45 -105.332818 0.012473 BFGS: 75 15:17:45 -105.332884 0.012462 BFGS: 76 15:17:45 -105.332971 0.012108 BFGS: 77 15:17:45 -105.333056 0.011445 BFGS: 78 15:17:45 -105.333124 0.010772 BFGS: 79 15:17:46 -105.333185 0.010256 BFGS: 80 15:17:46 -105.333253 0.009907 BFGS: 81 15:17:46 -105.333329 0.009773 BFGS: 82 15:17:46 -105.333402 0.009828 BFGS: 83 15:17:46 -105.333469 0.009922 BFGS: 84 15:17:46 -105.333528 0.009898 BFGS: 85 15:17:46 -105.333578 0.009684 BFGS: 86 15:17:46 -105.333621 0.009323 BFGS: 87 15:17:46 -105.333669 0.008858 BFGS: 88 15:17:47 -105.333735 0.008494 BFGS: 89 15:17:47 -105.333828 0.012209 BFGS: 90 15:17:47 -105.333933 0.017456 BFGS: 91 15:17:47 -105.334029 0.018416 BFGS: 92 15:17:47 -105.334123 0.015277 BFGS: 93 15:17:47 -105.334237 0.013157 BFGS: 94 15:17:47 -105.334375 0.010622 BFGS: 95 15:17:47 -105.334516 0.010640 BFGS: 96 15:17:47 -105.334639 0.011208 BFGS: 97 15:17:47 -105.334750 0.010348 BFGS: 98 15:17:47 -105.334847 0.007504 BFGS: 99 15:17:48 -105.334905 0.005429 BFGS: 100 15:17:48 -105.334924 0.003588 BFGS: 101 15:17:48 -105.334929 0.002191 BFGS: 102 15:17:48 -105.334932 0.001781 BFGS: 103 15:17:48 -105.334935 0.001684 BFGS: 104 15:17:48 -105.334937 0.001633 BFGS: 105 15:17:48 -105.334939 0.001319 BFGS: 106 15:17:48 -105.334941 0.001335 BFGS: 107 15:17:48 -105.334942 0.001119 BFGS: 108 15:17:48 -105.334943 0.000795 BFGS: 109 15:17:48 -105.334944 0.000732 BFGS: 110 15:17:48 -105.334944 0.000734 BFGS: 111 15:17:48 -105.334945 0.000927 BFGS: 112 15:17:49 -105.334946 0.001079 BFGS: 113 15:17:49 -105.334948 0.001283 BFGS: 114 15:17:49 -105.334949 0.001161 BFGS: 115 15:17:49 -105.334949 0.000788 BFGS: 116 15:17:49 -105.334950 0.000608 BFGS: 117 15:17:49 -105.334950 0.000563 BFGS: 118 15:17:49 -105.334950 0.000468 BFGS: 119 15:17:49 -105.334950 0.000463 BFGS: 120 15:17:49 -105.334951 0.000471 BFGS: 121 15:17:50 -105.334951 0.000483 BFGS: 122 15:17:50 -105.334951 0.000485 BFGS: 123 15:17:50 -105.334951 0.000481 BFGS: 124 15:17:50 -105.334951 0.000473 BFGS: 125 15:17:50 -105.334951 0.000466 BFGS: 126 15:17:50 -105.334951 0.000462 BFGS: 127 15:17:50 -105.334951 0.000463 BFGS: 128 15:17:50 -105.334951 0.000466 BFGS: 129 15:17:50 -105.334952 0.000471 BFGS: 130 15:17:50 -105.334952 0.000624 BFGS: 131 15:17:51 -105.334952 0.000779 BFGS: 132 15:17:51 -105.334952 0.001103 BFGS: 133 15:17:51 -105.334953 0.001284 BFGS: 134 15:17:51 -105.334954 0.001160 BFGS: 135 15:17:51 -105.334956 0.001242 BFGS: 136 15:17:51 -105.334957 0.001333 BFGS: 137 15:17:51 -105.334958 0.001366 BFGS: 138 15:17:51 -105.334959 0.001040 BFGS: 139 15:17:51 -105.334959 0.000653 BFGS: 140 15:17:52 -105.334959 0.000483 BFGS: 141 15:17:52 -105.334960 0.000368 BFGS: 142 15:17:52 -105.334960 0.000404 BFGS: 143 15:17:52 -105.334960 0.000345 BFGS: 144 15:17:52 -105.334960 0.000247 BFGS: 145 15:17:52 -105.334960 0.000248 BFGS: 146 15:17:52 -105.334960 0.000244 BFGS: 147 15:17:52 -105.334960 0.000198 BFGS: 148 15:17:52 -105.334960 0.000174 BFGS: 149 15:17:52 -105.334960 0.000184 BFGS: 150 15:17:52 -105.334960 0.000163 BFGS: 151 15:17:53 -105.334960 0.000163 BFGS: 152 15:17:53 -105.334960 0.000172 BFGS: 153 15:17:53 -105.334960 0.000253 BFGS: 154 15:17:53 -105.334960 0.000302 BFGS: 155 15:17:53 -105.334960 0.000285 BFGS: 156 15:17:53 -105.334960 0.000317 BFGS: 157 15:17:53 -105.334960 0.000375 BFGS: 158 15:17:53 -105.334961 0.000446 BFGS: 159 15:17:53 -105.334961 0.000369 BFGS: 160 15:17:53 -105.334961 0.000342 BFGS: 161 15:17:54 -105.334961 0.000238 BFGS: 162 15:17:54 -105.334961 0.000134 BFGS: 163 15:17:54 -105.334961 0.000101 BFGS: 164 15:17:54 -105.334961 0.000087 BFGS: 165 15:17:54 -105.334961 0.000077 BFGS: 166 15:17:54 -105.334961 0.000075 BFGS: 167 15:17:54 -105.334961 0.000094 BFGS: 168 15:17:54 -105.334961 0.000115 BFGS: 169 15:17:54 -105.334961 0.000118 BFGS: 170 15:17:54 -105.334961 0.000091 BFGS: 171 15:17:55 -105.334961 0.000089 BFGS: 172 15:17:55 -105.334961 0.000080 BFGS: 173 15:17:55 -105.334961 0.000111 BFGS: 174 15:17:55 -105.334961 0.000173 BFGS: 175 15:17:55 -105.334961 0.000230 BFGS: 176 15:17:55 -105.334961 0.000275 BFGS: 177 15:17:55 -105.334961 0.000290 BFGS: 178 15:17:55 -105.334961 0.000280 BFGS: 179 15:17:55 -105.334961 0.000207 BFGS: 180 15:17:55 -105.334961 0.000156 BFGS: 181 15:17:55 -105.334961 0.000127 BFGS: 182 15:17:56 -105.334961 0.000121 BFGS: 183 15:17:56 -105.334961 0.000111 BFGS: 184 15:17:56 -105.334961 0.000115 BFGS: 185 15:17:56 -105.334961 0.000117 BFGS: 186 15:17:56 -105.334961 0.000089 BFGS: 187 15:17:56 -105.334961 0.000047 BFGS: 188 15:17:56 -105.334961 0.000049 BFGS: 189 15:17:56 -105.334961 0.000047 BFGS: 190 15:17:56 -105.334961 0.000042 BFGS: 191 15:17:56 -105.334961 0.000040 BFGS: 192 15:17:56 -105.334961 0.000042 BFGS: 193 15:17:56 -105.334961 0.000048 BFGS: 194 15:17:57 -105.334961 0.000049 BFGS: 195 15:17:57 -105.334962 0.000040 BFGS: 196 15:17:57 -105.334962 0.000046 BFGS: 197 15:17:57 -105.334962 0.000054 BFGS: 198 15:17:57 -105.334962 0.000044 BFGS: 199 15:17:57 -105.334962 0.000035 BFGS: 200 15:17:57 -105.334962 0.000025 BFGS: 201 15:17:57 -105.334962 0.000012 BFGS: 202 15:17:57 -105.334962 0.000010 BFGS: 203 15:17:57 -105.334962 0.000010 BFGS: 204 15:17:57 -105.334962 0.000009 BFGS: 205 15:17:58 -105.334962 0.000008 BFGS: 206 15:17:58 -105.334962 0.000007 BFGS: 207 15:17:58 -105.334962 0.000004 BFGS: 208 15:17:58 -105.334962 0.000003 BFGS: 209 15:17:58 -105.334962 0.000002 BFGS: 210 15:17:58 -105.334962 0.000001 BFGS: 211 15:17:58 -105.334962 0.000000 BFGS: 212 15:17:58 -105.334962 0.000000 BFGS: 213 15:17:58 -105.334962 0.000000 BFGS: 214 15:17:58 -105.334962 0.000000 BFGS: 215 15:17:58 -105.334962 0.000000 BFGS: 216 15:17:59 -105.334962 0.000000 BFGS: 217 15:17:59 -105.334962 0.000000 BFGS: 218 15:17:59 -105.334962 0.000000 BFGS: 219 15:17:59 -105.334962 0.000000 BFGS: 220 15:17:59 -105.334962 0.000000 BFGS: 221 15:17:59 -105.334962 0.000000 BFGS: 222 15:17:59 -105.334962 0.000000 BFGS: 223 15:17:59 -105.334962 0.000000 BFGS: 224 15:18:00 -105.334962 0.000000 BFGS: 225 15:18:00 -105.334962 0.000000 BFGS: 226 15:18:00 -105.334962 0.000000 BFGS: 227 15:18:00 -105.334962 0.000000 BFGS: 228 15:18:00 -105.334962 0.000000 BFGS: 229 15:18:00 -105.334962 0.000000 BFGS: 230 15:18:00 -105.334962 0.000000 BFGS: 231 15:18:00 -105.334962 0.000000 BFGS: 232 15:18:00 -105.334962 0.000000 BFGS: 233 15:18:00 -105.334962 0.000000 BFGS: 234 15:18:00 -105.334962 0.000000 BFGS: 235 15:18:01 -105.334962 0.000000 BFGS: 236 15:18:01 -105.334962 0.000000 BFGS: 237 15:18:01 -105.334962 0.000000 BFGS: 238 15:18:01 -105.334962 0.000000 BFGS: 239 15:18:01 -105.334962 0.000000 BFGS: 240 15:18:01 -105.334962 0.000000 BFGS: 241 15:18:01 -105.334962 0.000000 BFGS: 242 15:18:01 -105.334962 0.000000 BFGS: 243 15:18:01 -105.334962 0.000000 BFGS: 244 15:18:01 -105.334962 0.000000 BFGS: 245 15:18:01 -105.334962 0.000000 BFGS: 246 15:18:02 -105.334962 0.000000 BFGS: 247 15:18:02 -105.334962 0.000000 BFGS: 248 15:18:02 -105.334962 0.000000 BFGS: 249 15:18:02 -105.334962 0.000000 BFGS: 250 15:18:02 -105.334962 0.000000 BFGS: 251 15:18:02 -105.334962 0.000000 BFGS: 252 15:18:02 -105.334962 0.000000 BFGS: 253 15:18:02 -105.334962 0.000000 BFGS: 254 15:18:02 -105.334962 0.000000 BFGS: 255 15:18:02 -105.334962 0.000000 BFGS: 256 15:18:03 -105.334962 0.000000 BFGS: 257 15:18:03 -105.334962 0.000000 BFGS: 258 15:18:03 -105.334962 0.000000 BFGS: 259 15:18:03 -105.334962 0.000000 BFGS: 260 15:18:03 -105.334962 0.000000 BFGS: 261 15:18:03 -105.334962 0.000000 BFGS: 262 15:18:03 -105.334962 0.000000 BFGS: 263 15:18:03 -105.334962 0.000000 BFGS: 264 15:18:03 -105.334962 0.000000 BFGS: 265 15:18:04 -105.334962 0.000000 BFGS: 266 15:18:04 -105.334962 0.000000 BFGS: 267 15:18:04 -105.334962 0.000000 BFGS: 268 15:18:04 -105.334962 0.000000 BFGS: 269 15:18:04 -105.334962 0.000000 BFGS: 270 15:18:04 -105.334962 0.000000 BFGS: 271 15:18:04 -105.334962 0.000000 BFGS: 272 15:18:04 -105.334962 0.000000 BFGS: 273 15:18:05 -105.334962 0.000000 BFGS: 274 15:18:05 -105.334962 0.000000 BFGS: 275 15:18:05 -105.334962 0.000000 BFGS: 276 15:18:05 -105.334962 0.000000 BFGS: 277 15:18:05 -105.334962 0.000000 BFGS: 278 15:18:05 -105.334962 0.000000 BFGS: 279 15:18:06 -105.334962 0.000000 BFGS: 280 15:18:06 -105.334962 0.000000 BFGS: 281 15:18:06 -105.334962 0.000000 BFGS: 282 15:18:06 -105.334962 0.000000 BFGS: 283 15:18:06 -105.334962 0.000000 BFGS: 284 15:18:06 -105.334962 0.000000 BFGS: 285 15:18:06 -105.334962 0.000000 BFGS: 286 15:18:06 -105.334962 0.000000 BFGS: 287 15:18:07 -105.334962 0.000000 BFGS: 288 15:18:07 -105.334962 0.000000 BFGS: 289 15:18:07 -105.334962 0.000000 BFGS: 290 15:18:07 -105.334962 0.000000 BFGS: 291 15:18:07 -105.334962 0.000000 BFGS: 292 15:18:07 -105.334962 0.000000 BFGS: 293 15:18:07 -105.334962 0.000000 BFGS: 294 15:18:08 -105.334962 0.000000 BFGS: 295 15:18:08 -105.334962 0.000000 BFGS: 296 15:18:08 -105.334962 0.000000 BFGS: 297 15:18:08 -105.334962 0.000000 BFGS: 298 15:18:08 -105.334962 0.000000 BFGS: 299 15:18:08 -105.334962 0.000000 BFGS: 300 15:18:08 -105.334962 0.000000 BFGS: 301 15:18:08 -105.334962 0.000000 BFGS: 302 15:18:09 -105.334962 0.000000 BFGS: 303 15:18:09 -105.334962 0.000000 BFGS: 304 15:18:09 -105.334962 0.000000 BFGS: 305 15:18:09 -105.334962 0.000000 BFGS: 306 15:18:09 -105.334962 0.000000 BFGS: 307 15:18:09 -105.334962 0.000000 BFGS: 308 15:18:09 -105.334962 0.000000 BFGS: 309 15:18:09 -105.334962 0.000000 BFGS: 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7312 15:36:08 -105.334962 0.000000 BFGS: 7313 15:36:08 -105.334962 0.000000 BFGS: 7314 15:36:08 -105.334962 0.000000 BFGS: 7315 15:36:09 -105.334962 0.000000 BFGS: 7316 15:36:09 -105.334962 0.000000 BFGS: 7317 15:36:09 -105.334962 0.000000 BFGS: 7318 15:36:09 -105.334962 0.000000 BFGS: 7319 15:36:09 -105.334962 0.000000 BFGS: 7320 15:36:09 -105.334962 0.000000 BFGS: 7321 15:36:09 -105.334962 0.000000 BFGS: 7322 15:36:09 -105.334962 0.000000 BFGS: 7323 15:36:09 -105.334962 0.000000 BFGS: 7324 15:36:09 -105.334962 0.000000 BFGS: 7325 15:36:09 -105.334962 0.000000 BFGS: 7326 15:36:09 -105.334962 0.000000 BFGS: 7327 15:36:09 -105.334962 0.000000 BFGS: 7328 15:36:09 -105.334962 0.000000 BFGS: 7329 15:36:09 -105.334962 0.000000 BFGS: 7330 15:36:09 -105.334962 0.000000 BFGS: 7331 15:36:09 -105.334962 0.000000 BFGS: 7332 15:36:09 -105.334962 0.000000 BFGS: 7333 15:36:09 -105.334962 0.000000 BFGS: 7334 15:36:10 -105.334962 0.000000 BFGS: 7335 15:36:10 -105.334962 0.000000 BFGS: 7336 15:36:10 -105.334962 0.000000 BFGS: 7337 15:36:10 -105.334962 0.000000 BFGS: 7338 15:36:10 -105.334962 0.000000 BFGS: 7339 15:36:10 -105.334962 0.000000 BFGS: 7340 15:36:10 -105.334962 0.000000 BFGS: 7341 15:36:10 -105.334962 0.000000 BFGS: 7342 15:36:10 -105.334962 0.000000 BFGS: 7343 15:36:10 -105.334962 0.000000 BFGS: 7344 15:36:10 -105.334962 0.000000 BFGS: 7345 15:36:10 -105.334962 0.000000 BFGS: 7346 15:36:10 -105.334962 0.000000 BFGS: 7347 15:36:10 -105.334962 0.000000 BFGS: 7348 15:36:10 -105.334962 0.000000 BFGS: 7349 15:36:10 -105.334962 0.000000 BFGS: 7350 15:36:11 -105.334962 0.000000 BFGS: 7351 15:36:11 -105.334962 0.000000 BFGS: 7352 15:36:11 -105.334962 0.000000 BFGS: 7353 15:36:11 -105.334962 0.000000 BFGS: 7354 15:36:11 -105.334962 0.000000 BFGS: 7355 15:36:11 -105.334962 0.000000 BFGS: 7356 15:36:11 -105.334962 0.000000 Minimization converged after 7356 steps. Maximum force component: 3.0194442435173453e-10 eV/Angstrom Maximum stress component: 3.241993154848572e-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 2.28785126e-01 7.50000000e-01] [7.50000000e-01 2.28785126e-01 2.50000000e-01] [7.50000000e-01 7.28785126e-01 7.50000000e-01] [2.50000000e-01 7.28785126e-01 2.50000000e-01] [3.01892564e-01 7.31074355e-02 8.53785128e-01] [6.98107436e-01 7.31074355e-02 1.46214872e-01] [8.01892564e-01 5.73107435e-01 8.53785128e-01] [1.98107436e-01 5.73107435e-01 1.46214872e-01] [6.98107436e-01 9.26892563e-01 3.53785127e-01] [3.01892564e-01 9.26892563e-01 6.46214873e-01] [1.98107436e-01 4.26892563e-01 3.53785127e-01] [8.01892564e-01 4.26892563e-01 6.46214873e-01] [5.73107437e-01 6.98107436e-01 6.03785127e-01] [4.26892563e-01 6.98107436e-01 3.96214873e-01] [7.31074365e-02 1.98107436e-01 6.03785127e-01] [9.26892563e-01 1.98107436e-01 3.96214873e-01] [4.26892564e-01 3.01892564e-01 1.03785128e-01] [5.73107436e-01 3.01892564e-01 8.96214872e-01] [9.26892564e-01 8.01892564e-01 1.03785128e-01] [7.31074360e-02 8.01892564e-01 8.96214872e-01] [4.26892563e-01 1.98107436e-01 8.96214873e-01] [5.73107437e-01 1.98107436e-01 1.03785127e-01] [9.26892563e-01 6.98107436e-01 8.96214873e-01] [7.31074365e-02 6.98107436e-01 1.03785127e-01] [5.73107436e-01 8.01892564e-01 3.96214872e-01] [4.26892564e-01 8.01892564e-01 6.03785128e-01] [7.31074360e-02 3.01892564e-01 3.96214872e-01] [9.26892564e-01 3.01892564e-01 6.03785128e-01] [1.98107436e-01 7.31074355e-02 6.46214872e-01] [8.01892564e-01 7.31074355e-02 3.53785128e-01] [6.98107436e-01 5.73107435e-01 6.46214872e-01] [3.01892564e-01 5.73107435e-01 3.53785128e-01] [8.01892564e-01 9.26892563e-01 1.46214873e-01] [1.98107436e-01 9.26892563e-01 8.53785127e-01] [3.01892564e-01 4.26892563e-01 1.46214873e-01] [6.98107436e-01 4.26892563e-01 8.53785127e-01] [2.71214872e-01 2.49999999e-01 2.92045789e-10] [7.28785128e-01 2.49999999e-01 1.00000000e+00] [7.71214872e-01 7.49999999e-01 2.92045796e-10] [2.28785128e-01 7.49999999e-01 1.00000000e+00] [7.28785128e-01 7.49999999e-01 5.00000000e-01] [2.71214872e-01 7.49999999e-01 5.00000000e-01] [2.28785128e-01 2.49999999e-01 5.00000000e-01] [7.71214872e-01 2.49999999e-01 5.00000000e-01] [7.50000000e-01 7.71214872e-01 2.50000000e-01] [2.50000000e-01 7.71214872e-01 7.50000000e-01] [2.50000000e-01 2.71214872e-01 2.50000000e-01] [7.50000000e-01 2.71214872e-01 7.50000000e-01] [2.26502412e-19 7.50000000e-01 1.00000000e+00] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [1.80742158e-18 2.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 9.99999999e-01 2.50000000e-01] [2.50000000e-01 9.99999999e-01 7.50000000e-01] [2.50000000e-01 4.99999999e-01 2.50000000e-01] [7.50000000e-01 4.99999999e-01 7.50000000e-01] [3.12500000e-01 3.12500000e-01 1.25000000e-01] [6.87500000e-01 3.12500000e-01 8.75000000e-01] [8.12500000e-01 8.12500000e-01 1.25000000e-01] [1.87500000e-01 8.12500000e-01 8.75000000e-01] [6.87500000e-01 6.87499999e-01 6.24999999e-01] [3.12500000e-01 6.87499999e-01 3.75000001e-01] [1.87500000e-01 1.87499999e-01 6.24999999e-01] [8.12500000e-01 1.87499999e-01 3.75000001e-01] [6.87500000e-01 8.12500000e-01 3.75000000e-01] [3.12500000e-01 8.12500000e-01 6.25000000e-01] [1.87500000e-01 3.12500000e-01 3.75000000e-01] [8.12500000e-01 3.12500000e-01 6.25000000e-01] [3.12500000e-01 1.87499999e-01 8.75000001e-01] [6.87500000e-01 1.87499999e-01 1.24999999e-01] [8.12500000e-01 6.87499999e-01 8.75000001e-01] [1.87500000e-01 6.87499999e-01 1.24999999e-01]] cellpar = Cell([[13.902772822170606, 9.978413606800065e-20, -0.012243705834706792], [1.0127498867006137e-19, 13.902778284767052, -1.6236336528533654e-20], [0.008657525252776358, -1.6749921059761162e-20, 9.830744965404262]]) forces = [[ 1.91615410e-11 2.65341473e-10 6.10446980e-11] [-1.91615410e-11 2.65341473e-10 -6.10446980e-11] [ 1.91615410e-11 2.65341473e-10 6.10446980e-11] [-1.91615410e-11 2.65341473e-10 -6.10446980e-11] [ 6.03498281e-11 1.68584820e-10 -2.67327825e-10] [-6.03498281e-11 1.68584820e-10 2.67327825e-10] [ 6.03498281e-11 1.68584820e-10 -2.67327825e-10] [-6.03498281e-11 1.68584820e-10 2.67327825e-10] [-1.46364532e-10 -1.47570497e-11 2.16843321e-10] [ 1.46364532e-10 -1.47570497e-11 -2.16843321e-10] [-1.46364532e-10 -1.47570497e-11 2.16843321e-10] [ 1.46364532e-10 -1.47570497e-11 -2.16843321e-10] [ 1.66221484e-11 -1.58602298e-10 1.33347557e-10] [-1.66221484e-11 -1.58602298e-10 -1.33347557e-10] [ 1.66221484e-11 -1.58602298e-10 1.33347557e-10] [-1.66221484e-11 -1.58602298e-10 -1.33347557e-10] [-1.63869871e-11 -1.84822367e-10 -4.42635385e-11] [ 1.63869871e-11 -1.84822367e-10 4.42635385e-11] [-1.63869871e-11 -1.84822367e-10 -4.42635385e-11] [ 1.63869871e-11 -1.84822367e-10 4.42635385e-11] [ 2.68317381e-10 -1.37336594e-10 -2.00004945e-10] [-2.68317381e-10 -1.37336594e-10 2.00004945e-10] [ 2.68317381e-10 -1.37336594e-10 -2.00004945e-10] [-2.68317381e-10 -1.37336594e-10 2.00004945e-10] [ 2.56883635e-10 -2.82131967e-10 1.37785049e-10] [-2.56883635e-10 -2.82131967e-10 -1.37785049e-10] [ 2.56883635e-10 -2.82131967e-10 1.37785049e-10] [-2.56883635e-10 -2.82131967e-10 -1.37785049e-10] [ 3.76374216e-12 1.06095136e-10 2.23538754e-10] [-3.76374216e-12 1.06095136e-10 -2.23538754e-10] [ 3.76374216e-12 1.06095136e-10 2.23538754e-10] [-3.76374216e-12 1.06095136e-10 -2.23538754e-10] [ 1.45979566e-10 2.72504545e-11 -1.47407913e-10] [-1.45979566e-10 2.72504545e-11 1.47407913e-10] [ 1.45979566e-10 2.72504545e-11 -1.47407913e-10] [-1.45979566e-10 2.72504545e-11 1.47407913e-10] [ 8.41366826e-11 1.50707870e-10 -1.63502727e-10] [-8.41366826e-11 1.50707870e-10 1.63502727e-10] [ 8.41366826e-11 1.50707870e-10 -1.63502727e-10] [-8.41366826e-11 1.50707870e-10 1.63502727e-10] [-1.09558439e-10 8.47718729e-11 8.05212213e-11] [ 1.09558439e-10 8.47718729e-11 -8.05212213e-11] [-1.09558439e-10 8.47718729e-11 8.05212213e-11] [ 1.09558439e-10 8.47718729e-11 -8.05212213e-11] [-5.79737618e-11 -5.29178164e-11 9.58273182e-11] [ 5.79737618e-11 -5.29178164e-11 -9.58273182e-11] [-5.79737618e-11 -5.29178164e-11 9.58273182e-11] [ 5.79737618e-11 -5.29178164e-11 -9.58273182e-11] [-2.19951851e-30 -3.01944424e-10 3.52625294e-31] [-2.19951851e-30 -3.01944424e-10 3.52625294e-31] [-1.27697130e-30 -1.75299440e-10 2.04723160e-31] [-1.27697130e-30 -1.75299440e-10 2.04723160e-31] [ 7.50681854e-11 1.59827507e-10 -5.79564207e-11] [-7.50681854e-11 1.59827507e-10 5.79564207e-11] [ 7.50681854e-11 1.59827507e-10 -5.79564207e-11] [-7.50681854e-11 1.59827507e-10 5.79564207e-11] [-2.79786845e-11 -6.04915841e-11 -9.09493993e-11] [ 2.79786845e-11 -6.04915841e-11 9.09493993e-11] [-2.79786845e-11 -6.04915841e-11 -9.09493993e-11] [ 2.79786845e-11 -6.04915841e-11 9.09493993e-11] [-2.63465228e-10 7.80939942e-11 2.66611678e-10] [ 2.63465228e-10 7.80939942e-11 -2.66611678e-10] [-2.63465228e-10 7.80939942e-11 2.66611678e-10] [ 2.63465228e-10 7.80939942e-11 -2.66611678e-10] [-9.29133924e-11 1.19936838e-11 -1.29405645e-10] [ 9.29133924e-11 1.19936838e-11 1.29405645e-10] [-9.29133924e-11 1.19936838e-11 -1.29405645e-10] [ 9.29133924e-11 1.19936838e-11 1.29405645e-10] [ 4.07764022e-11 7.70140896e-11 -1.44687868e-10] [-4.07764022e-11 7.70140896e-11 1.44687868e-10] [ 4.07764022e-11 7.70140896e-11 -1.44687868e-10] [-4.07764022e-11 7.70140896e-11 1.44687868e-10]] stress = [-2.01198944e-10 1.98190053e-10 3.21550315e-12 2.36101434e-30 -3.24199315e-10 2.90779533e-30] energy per atom = -1.462985576506557 =============================================== 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.