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 17:53:46 -103.274128 1.028360 BFGS: 1 17:53:46 -103.773705 0.863270 BFGS: 2 17:53:46 -104.731703 0.274696 BFGS: 3 17:53:46 -104.795372 0.160005 BFGS: 4 17:53:46 -104.804363 0.135782 BFGS: 5 17:53:46 -104.831157 0.109498 BFGS: 6 17:53:46 -104.834944 0.107827 BFGS: 7 17:53:46 -104.859957 0.099887 BFGS: 8 17:53:47 -104.866297 0.084687 BFGS: 9 17:53:47 -104.873824 0.109334 BFGS: 10 17:53:47 -104.882154 0.115683 BFGS: 11 17:53:47 -104.895647 0.132935 BFGS: 12 17:53:47 -104.909030 0.158032 BFGS: 13 17:53:48 -104.924939 0.174177 BFGS: 14 17:53:48 -104.945758 0.197489 BFGS: 15 17:53:48 -104.970903 0.164644 BFGS: 16 17:53:48 -104.993020 0.114869 BFGS: 17 17:53:48 -105.007953 0.110183 BFGS: 18 17:53:48 -105.019410 0.122255 BFGS: 19 17:53:48 -105.034772 0.163080 BFGS: 20 17:53:48 -105.055377 0.183063 BFGS: 21 17:53:48 -105.076246 0.209685 BFGS: 22 17:53:48 -105.094686 0.183078 BFGS: 23 17:53:48 -105.116241 0.187112 BFGS: 24 17:53:48 -105.144639 0.191970 BFGS: 25 17:53:48 -105.176210 0.235223 BFGS: 26 17:53:48 -105.205289 0.210694 BFGS: 27 17:53:48 -105.230049 0.162598 BFGS: 28 17:53:48 -105.249124 0.121543 BFGS: 29 17:53:48 -105.258908 0.097131 BFGS: 30 17:53:48 -105.264935 0.094453 BFGS: 31 17:53:49 -105.269211 0.091201 BFGS: 32 17:53:49 -105.272617 0.086915 BFGS: 33 17:53:49 -105.274984 0.082617 BFGS: 34 17:53:49 -105.276539 0.079404 BFGS: 35 17:53:49 -105.277829 0.077043 BFGS: 36 17:53:49 -105.279365 0.074571 BFGS: 37 17:53:49 -105.281379 0.071413 BFGS: 38 17:53:49 -105.283826 0.073724 BFGS: 39 17:53:49 -105.286515 0.075676 BFGS: 40 17:53:49 -105.289278 0.076060 BFGS: 41 17:53:49 -105.291927 0.074501 BFGS: 42 17:53:49 -105.294300 0.071490 BFGS: 43 17:53:49 -105.296517 0.067917 BFGS: 44 17:53:49 -105.298986 0.068281 BFGS: 45 17:53:49 -105.302312 0.082193 BFGS: 46 17:53:49 -105.306929 0.089702 BFGS: 47 17:53:49 -105.311609 0.087642 BFGS: 48 17:53:49 -105.316256 0.069158 BFGS: 49 17:53:49 -105.320402 0.055807 BFGS: 50 17:53:49 -105.323536 0.057146 BFGS: 51 17:53:50 -105.325086 0.046270 BFGS: 52 17:53:50 -105.326220 0.039555 BFGS: 53 17:53:50 -105.327291 0.035629 BFGS: 54 17:53:50 -105.328040 0.032097 BFGS: 55 17:53:50 -105.328774 0.031822 BFGS: 56 17:53:50 -105.329571 0.033300 BFGS: 57 17:53:50 -105.330440 0.030253 BFGS: 58 17:53:50 -105.331162 0.028664 BFGS: 59 17:53:50 -105.331624 0.026399 BFGS: 60 17:53:50 -105.331904 0.019267 BFGS: 61 17:53:50 -105.332109 0.014144 BFGS: 62 17:53:50 -105.332262 0.012845 BFGS: 63 17:53:50 -105.332348 0.012894 BFGS: 64 17:53:50 -105.332392 0.013033 BFGS: 65 17:53:51 -105.332429 0.013129 BFGS: 66 17:53:51 -105.332473 0.013107 BFGS: 67 17:53:51 -105.332524 0.012897 BFGS: 68 17:53:51 -105.332576 0.012538 BFGS: 69 17:53:51 -105.332627 0.012170 BFGS: 70 17:53:51 -105.332675 0.011941 BFGS: 71 17:53:51 -105.332715 0.011945 BFGS: 72 17:53:51 -105.332746 0.012115 BFGS: 73 17:53:51 -105.332776 0.012315 BFGS: 74 17:53:51 -105.332818 0.012473 BFGS: 75 17:53:51 -105.332884 0.012462 BFGS: 76 17:53:51 -105.332971 0.012108 BFGS: 77 17:53:51 -105.333056 0.011445 BFGS: 78 17:53:51 -105.333124 0.010772 BFGS: 79 17:53:51 -105.333185 0.010256 BFGS: 80 17:53:51 -105.333253 0.009907 BFGS: 81 17:53:51 -105.333329 0.009773 BFGS: 82 17:53:51 -105.333402 0.009828 BFGS: 83 17:53:51 -105.333469 0.009922 BFGS: 84 17:53:51 -105.333528 0.009898 BFGS: 85 17:53:51 -105.333578 0.009684 BFGS: 86 17:53:52 -105.333621 0.009323 BFGS: 87 17:53:52 -105.333669 0.008858 BFGS: 88 17:53:52 -105.333735 0.008494 BFGS: 89 17:53:52 -105.333828 0.012209 BFGS: 90 17:53:52 -105.333933 0.017456 BFGS: 91 17:53:52 -105.334029 0.018416 BFGS: 92 17:53:52 -105.334123 0.015277 BFGS: 93 17:53:52 -105.334237 0.013157 BFGS: 94 17:53:52 -105.334375 0.010622 BFGS: 95 17:53:52 -105.334516 0.010640 BFGS: 96 17:53:52 -105.334639 0.011208 BFGS: 97 17:53:52 -105.334750 0.010348 BFGS: 98 17:53:52 -105.334847 0.007504 BFGS: 99 17:53:52 -105.334905 0.005429 BFGS: 100 17:53:52 -105.334924 0.003588 BFGS: 101 17:53:52 -105.334929 0.002191 BFGS: 102 17:53:53 -105.334932 0.001781 BFGS: 103 17:53:53 -105.334935 0.001684 BFGS: 104 17:53:53 -105.334937 0.001633 BFGS: 105 17:53:53 -105.334939 0.001319 BFGS: 106 17:53:53 -105.334941 0.001335 BFGS: 107 17:53:53 -105.334942 0.001119 BFGS: 108 17:53:53 -105.334943 0.000795 BFGS: 109 17:53:53 -105.334944 0.000732 BFGS: 110 17:53:53 -105.334944 0.000734 BFGS: 111 17:53:53 -105.334945 0.000927 BFGS: 112 17:53:53 -105.334946 0.001079 BFGS: 113 17:53:53 -105.334948 0.001283 BFGS: 114 17:53:53 -105.334949 0.001161 BFGS: 115 17:53:53 -105.334949 0.000788 BFGS: 116 17:53:53 -105.334950 0.000608 BFGS: 117 17:53:53 -105.334950 0.000563 BFGS: 118 17:53:53 -105.334950 0.000468 BFGS: 119 17:53:53 -105.334950 0.000463 BFGS: 120 17:53:53 -105.334951 0.000471 BFGS: 121 17:53:53 -105.334951 0.000483 BFGS: 122 17:53:54 -105.334951 0.000485 BFGS: 123 17:53:54 -105.334951 0.000481 BFGS: 124 17:53:54 -105.334951 0.000473 BFGS: 125 17:53:54 -105.334951 0.000466 BFGS: 126 17:53:54 -105.334951 0.000462 BFGS: 127 17:53:54 -105.334951 0.000463 BFGS: 128 17:53:54 -105.334951 0.000466 BFGS: 129 17:53:54 -105.334952 0.000471 BFGS: 130 17:53:54 -105.334952 0.000624 BFGS: 131 17:53:54 -105.334952 0.000779 BFGS: 132 17:53:54 -105.334952 0.001103 BFGS: 133 17:53:54 -105.334953 0.001284 BFGS: 134 17:53:54 -105.334954 0.001160 BFGS: 135 17:53:54 -105.334956 0.001242 BFGS: 136 17:53:54 -105.334957 0.001333 BFGS: 137 17:53:54 -105.334958 0.001366 BFGS: 138 17:53:54 -105.334959 0.001040 BFGS: 139 17:53:54 -105.334959 0.000653 BFGS: 140 17:53:54 -105.334959 0.000483 BFGS: 141 17:53:54 -105.334960 0.000368 BFGS: 142 17:53:54 -105.334960 0.000404 BFGS: 143 17:53:54 -105.334960 0.000345 BFGS: 144 17:53:54 -105.334960 0.000247 BFGS: 145 17:53:54 -105.334960 0.000248 BFGS: 146 17:53:54 -105.334960 0.000244 BFGS: 147 17:53:54 -105.334960 0.000198 BFGS: 148 17:53:54 -105.334960 0.000174 BFGS: 149 17:53:54 -105.334960 0.000184 BFGS: 150 17:53:54 -105.334960 0.000163 BFGS: 151 17:53:54 -105.334960 0.000163 BFGS: 152 17:53:54 -105.334960 0.000172 BFGS: 153 17:53:55 -105.334960 0.000253 BFGS: 154 17:53:55 -105.334960 0.000302 BFGS: 155 17:53:55 -105.334960 0.000285 BFGS: 156 17:53:55 -105.334960 0.000317 BFGS: 157 17:53:55 -105.334960 0.000375 BFGS: 158 17:53:55 -105.334961 0.000446 BFGS: 159 17:53:55 -105.334961 0.000369 BFGS: 160 17:53:55 -105.334961 0.000342 BFGS: 161 17:53:55 -105.334961 0.000238 BFGS: 162 17:53:55 -105.334961 0.000134 BFGS: 163 17:53:55 -105.334961 0.000101 BFGS: 164 17:53:55 -105.334961 0.000087 BFGS: 165 17:53:55 -105.334961 0.000077 BFGS: 166 17:53:55 -105.334961 0.000075 BFGS: 167 17:53:55 -105.334961 0.000094 BFGS: 168 17:53:55 -105.334961 0.000115 BFGS: 169 17:53:55 -105.334961 0.000118 BFGS: 170 17:53:55 -105.334961 0.000091 BFGS: 171 17:53:55 -105.334961 0.000089 BFGS: 172 17:53:55 -105.334961 0.000080 BFGS: 173 17:53:55 -105.334961 0.000111 BFGS: 174 17:53:55 -105.334961 0.000173 BFGS: 175 17:53:55 -105.334961 0.000230 BFGS: 176 17:53:55 -105.334961 0.000275 BFGS: 177 17:53:55 -105.334961 0.000290 BFGS: 178 17:53:55 -105.334961 0.000280 BFGS: 179 17:53:55 -105.334961 0.000207 BFGS: 180 17:53:55 -105.334961 0.000156 BFGS: 181 17:53:55 -105.334961 0.000127 BFGS: 182 17:53:55 -105.334961 0.000121 BFGS: 183 17:53:55 -105.334961 0.000111 BFGS: 184 17:53:55 -105.334961 0.000115 BFGS: 185 17:53:55 -105.334961 0.000117 BFGS: 186 17:53:55 -105.334961 0.000089 BFGS: 187 17:53:56 -105.334961 0.000047 BFGS: 188 17:53:56 -105.334961 0.000049 BFGS: 189 17:53:56 -105.334961 0.000047 BFGS: 190 17:53:56 -105.334961 0.000042 BFGS: 191 17:53:56 -105.334961 0.000040 BFGS: 192 17:53:56 -105.334961 0.000042 BFGS: 193 17:53:56 -105.334961 0.000048 BFGS: 194 17:53:56 -105.334961 0.000049 BFGS: 195 17:53:56 -105.334962 0.000040 BFGS: 196 17:53:56 -105.334962 0.000046 BFGS: 197 17:53:56 -105.334962 0.000054 BFGS: 198 17:53:56 -105.334962 0.000044 BFGS: 199 17:53:56 -105.334962 0.000035 BFGS: 200 17:53:56 -105.334962 0.000025 BFGS: 201 17:53:56 -105.334962 0.000012 BFGS: 202 17:53:56 -105.334962 0.000010 BFGS: 203 17:53:56 -105.334962 0.000010 BFGS: 204 17:53:56 -105.334962 0.000009 BFGS: 205 17:53:56 -105.334962 0.000008 BFGS: 206 17:53:56 -105.334962 0.000007 BFGS: 207 17:53:56 -105.334962 0.000004 BFGS: 208 17:53:56 -105.334962 0.000003 BFGS: 209 17:53:56 -105.334962 0.000002 BFGS: 210 17:53:56 -105.334962 0.000001 BFGS: 211 17:53:56 -105.334962 0.000000 BFGS: 212 17:53:56 -105.334962 0.000000 BFGS: 213 17:53:56 -105.334962 0.000000 BFGS: 214 17:53:56 -105.334962 0.000000 BFGS: 215 17:53:56 -105.334962 0.000000 BFGS: 216 17:53:56 -105.334962 0.000000 BFGS: 217 17:53:56 -105.334962 0.000000 BFGS: 218 17:53:56 -105.334962 0.000000 BFGS: 219 17:53:56 -105.334962 0.000000 BFGS: 220 17:53:56 -105.334962 0.000000 BFGS: 221 17:53:56 -105.334962 0.000000 BFGS: 222 17:53:56 -105.334962 0.000000 BFGS: 223 17:53:56 -105.334962 0.000000 BFGS: 224 17:53:56 -105.334962 0.000000 BFGS: 225 17:53:56 -105.334962 0.000000 BFGS: 226 17:53:57 -105.334962 0.000000 BFGS: 227 17:53:57 -105.334962 0.000000 BFGS: 228 17:53:57 -105.334962 0.000000 BFGS: 229 17:53:57 -105.334962 0.000000 BFGS: 230 17:53:57 -105.334962 0.000000 BFGS: 231 17:53:57 -105.334962 0.000000 BFGS: 232 17:53:57 -105.334962 0.000000 BFGS: 233 17:53:57 -105.334962 0.000000 BFGS: 234 17:53:57 -105.334962 0.000000 BFGS: 235 17:53:57 -105.334962 0.000000 BFGS: 236 17:53:57 -105.334962 0.000000 BFGS: 237 17:53:57 -105.334962 0.000000 BFGS: 238 17:53:57 -105.334962 0.000000 BFGS: 239 17:53:57 -105.334962 0.000000 BFGS: 240 17:53:57 -105.334962 0.000000 BFGS: 241 17:53:57 -105.334962 0.000000 BFGS: 242 17:53:57 -105.334962 0.000000 BFGS: 243 17:53:57 -105.334962 0.000000 BFGS: 244 17:53:57 -105.334962 0.000000 BFGS: 245 17:53:57 -105.334962 0.000000 BFGS: 246 17:53:57 -105.334962 0.000000 BFGS: 247 17:53:57 -105.334962 0.000000 BFGS: 248 17:53:57 -105.334962 0.000000 BFGS: 249 17:53:57 -105.334962 0.000000 BFGS: 250 17:53:57 -105.334962 0.000000 BFGS: 251 17:53:57 -105.334962 0.000000 BFGS: 252 17:53:57 -105.334962 0.000000 BFGS: 253 17:53:57 -105.334962 0.000000 BFGS: 254 17:53:57 -105.334962 0.000000 BFGS: 255 17:53:57 -105.334962 0.000000 BFGS: 256 17:53:57 -105.334962 0.000000 BFGS: 257 17:53:57 -105.334962 0.000000 BFGS: 258 17:53:57 -105.334962 0.000000 BFGS: 259 17:53:57 -105.334962 0.000000 BFGS: 260 17:53:57 -105.334962 0.000000 BFGS: 261 17:53:57 -105.334962 0.000000 BFGS: 262 17:53:57 -105.334962 0.000000 BFGS: 263 17:53:57 -105.334962 0.000000 BFGS: 264 17:53:57 -105.334962 0.000000 BFGS: 265 17:53:58 -105.334962 0.000000 BFGS: 266 17:53:58 -105.334962 0.000000 BFGS: 267 17:53:58 -105.334962 0.000000 BFGS: 268 17:53:58 -105.334962 0.000000 BFGS: 269 17:53:58 -105.334962 0.000000 BFGS: 270 17:53:58 -105.334962 0.000000 BFGS: 271 17:53:58 -105.334962 0.000000 BFGS: 272 17:53:58 -105.334962 0.000000 BFGS: 273 17:53:58 -105.334962 0.000000 BFGS: 274 17:53:58 -105.334962 0.000000 BFGS: 275 17:53:58 -105.334962 0.000000 BFGS: 276 17:53:58 -105.334962 0.000000 BFGS: 277 17:53:58 -105.334962 0.000000 BFGS: 278 17:53:58 -105.334962 0.000000 BFGS: 279 17:53:58 -105.334962 0.000000 BFGS: 280 17:53:58 -105.334962 0.000000 BFGS: 281 17:53:58 -105.334962 0.000000 BFGS: 282 17:53:58 -105.334962 0.000000 BFGS: 283 17:53:58 -105.334962 0.000000 BFGS: 284 17:53:58 -105.334962 0.000000 BFGS: 285 17:53:58 -105.334962 0.000000 BFGS: 286 17:53:58 -105.334962 0.000000 BFGS: 287 17:53:58 -105.334962 0.000000 BFGS: 288 17:53:58 -105.334962 0.000000 BFGS: 289 17:53:58 -105.334962 0.000000 BFGS: 290 17:53:58 -105.334962 0.000000 BFGS: 291 17:53:58 -105.334962 0.000000 BFGS: 292 17:53:58 -105.334962 0.000000 BFGS: 293 17:53:58 -105.334962 0.000000 BFGS: 294 17:53:58 -105.334962 0.000000 BFGS: 295 17:53:58 -105.334962 0.000000 BFGS: 296 17:53:58 -105.334962 0.000000 BFGS: 297 17:53:58 -105.334962 0.000000 BFGS: 298 17:53:58 -105.334962 0.000000 BFGS: 299 17:53:58 -105.334962 0.000000 BFGS: 300 17:53:58 -105.334962 0.000000 BFGS: 301 17:53:58 -105.334962 0.000000 BFGS: 302 17:53:58 -105.334962 0.000000 BFGS: 303 17:53:58 -105.334962 0.000000 BFGS: 304 17:53:58 -105.334962 0.000000 BFGS: 305 17:53:59 -105.334962 0.000000 BFGS: 306 17:53:59 -105.334962 0.000000 BFGS: 307 17:53:59 -105.334962 0.000000 BFGS: 308 17:53:59 -105.334962 0.000000 BFGS: 309 17:53:59 -105.334962 0.000000 BFGS: 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7312 18:08:29 -105.334962 0.000000 BFGS: 7313 18:08:29 -105.334962 0.000000 BFGS: 7314 18:08:30 -105.334962 0.000000 BFGS: 7315 18:08:30 -105.334962 0.000000 BFGS: 7316 18:08:30 -105.334962 0.000000 BFGS: 7317 18:08:30 -105.334962 0.000000 BFGS: 7318 18:08:30 -105.334962 0.000000 BFGS: 7319 18:08:30 -105.334962 0.000000 BFGS: 7320 18:08:30 -105.334962 0.000000 BFGS: 7321 18:08:31 -105.334962 0.000000 BFGS: 7322 18:08:31 -105.334962 0.000000 BFGS: 7323 18:08:31 -105.334962 0.000000 BFGS: 7324 18:08:31 -105.334962 0.000000 BFGS: 7325 18:08:31 -105.334962 0.000000 BFGS: 7326 18:08:32 -105.334962 0.000000 BFGS: 7327 18:08:32 -105.334962 0.000000 BFGS: 7328 18:08:32 -105.334962 0.000000 BFGS: 7329 18:08:32 -105.334962 0.000000 BFGS: 7330 18:08:32 -105.334962 0.000000 BFGS: 7331 18:08:32 -105.334962 0.000000 BFGS: 7332 18:08:32 -105.334962 0.000000 BFGS: 7333 18:08:33 -105.334962 0.000000 BFGS: 7334 18:08:33 -105.334962 0.000000 BFGS: 7335 18:08:33 -105.334962 0.000000 BFGS: 7336 18:08:33 -105.334962 0.000000 BFGS: 7337 18:08:33 -105.334962 0.000000 BFGS: 7338 18:08:33 -105.334962 0.000000 BFGS: 7339 18:08:33 -105.334962 0.000000 BFGS: 7340 18:08:33 -105.334962 0.000000 BFGS: 7341 18:08:33 -105.334962 0.000000 BFGS: 7342 18:08:33 -105.334962 0.000000 BFGS: 7343 18:08:34 -105.334962 0.000000 BFGS: 7344 18:08:34 -105.334962 0.000000 BFGS: 7345 18:08:34 -105.334962 0.000000 BFGS: 7346 18:08:34 -105.334962 0.000000 BFGS: 7347 18:08:34 -105.334962 0.000000 BFGS: 7348 18:08:34 -105.334962 0.000000 BFGS: 7349 18:08:34 -105.334962 0.000000 BFGS: 7350 18:08:34 -105.334962 0.000000 BFGS: 7351 18:08:35 -105.334962 0.000000 BFGS: 7352 18:08:35 -105.334962 0.000000 BFGS: 7353 18:08:35 -105.334962 0.000000 BFGS: 7354 18:08:35 -105.334962 0.000000 BFGS: 7355 18:08:35 -105.334962 0.000000 BFGS: 7356 18:08:35 -105.334962 0.000000 Minimization converged after 7356 steps. Maximum force component: 3.0193546008685705e-10 eV/Angstrom Maximum stress component: 3.241998564645223e-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 2.92046295e-10] [7.28785128e-01 2.49999999e-01 1.00000000e+00] [7.71214872e-01 7.49999999e-01 2.92046296e-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] [0.00000000e+00 7.50000000e-01 9.09312199e-17] [5.00000000e-01 2.50000000e-01 8.80529753e-17] [1.12291989e-17 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([[13.902772822170547, 3.0358406319269745e-20, -0.012243705834803019], [3.244570972699759e-20, 13.902778284767113, -3.360704074900721e-18], [0.008657525252714087, -2.4046029447987625e-18, 9.830744965404259]]) forces = [[ 1.91658994e-11 2.65389297e-10 6.10662715e-11] [-1.91658994e-11 2.65389297e-10 -6.10662715e-11] [ 1.91658994e-11 2.65389297e-10 6.10662715e-11] [-1.91658994e-11 2.65389297e-10 -6.10662715e-11] [ 6.03558606e-11 1.68556990e-10 -2.67323125e-10] [-6.03558606e-11 1.68556990e-10 2.67323125e-10] [ 6.03558606e-11 1.68556990e-10 -2.67323125e-10] [-6.03558606e-11 1.68556990e-10 2.67323125e-10] [-1.46370476e-10 -1.47064479e-11 2.16856153e-10] [ 1.46370476e-10 -1.47064479e-11 -2.16856153e-10] [-1.46370476e-10 -1.47064479e-11 2.16856153e-10] [ 1.46370476e-10 -1.47064479e-11 -2.16856153e-10] [ 1.66032060e-11 -1.58604317e-10 1.33360226e-10] [-1.66032060e-11 -1.58604317e-10 -1.33360226e-10] [ 1.66032060e-11 -1.58604317e-10 1.33360226e-10] [-1.66032060e-11 -1.58604317e-10 -1.33360226e-10] [-1.63682547e-11 -1.84829589e-10 -4.42665405e-11] [ 1.63682547e-11 -1.84829589e-10 4.42665405e-11] [-1.63682547e-11 -1.84829589e-10 -4.42665405e-11] [ 1.63682547e-11 -1.84829589e-10 4.42665405e-11] [ 2.68332714e-10 -1.37335640e-10 -2.00007545e-10] [-2.68332714e-10 -1.37335640e-10 2.00007545e-10] [ 2.68332714e-10 -1.37335640e-10 -2.00007545e-10] [-2.68332714e-10 -1.37335640e-10 2.00007545e-10] [ 2.56873484e-10 -2.82118825e-10 1.37776514e-10] [-2.56873484e-10 -2.82118825e-10 -1.37776514e-10] [ 2.56873484e-10 -2.82118825e-10 1.37776514e-10] [-2.56873484e-10 -2.82118825e-10 -1.37776514e-10] [ 3.77478694e-12 1.06069813e-10 2.23532600e-10] [-3.77478694e-12 1.06069813e-10 -2.23532600e-10] [ 3.77478694e-12 1.06069813e-10 2.23532600e-10] [-3.77478694e-12 1.06069813e-10 -2.23532600e-10] [ 1.45978714e-10 2.72724890e-11 -1.47419247e-10] [-1.45978714e-10 2.72724890e-11 1.47419247e-10] [ 1.45978714e-10 2.72724890e-11 -1.47419247e-10] [-1.45978714e-10 2.72724890e-11 1.47419247e-10] [ 8.41150588e-11 1.50715867e-10 -1.63491724e-10] [-8.41150588e-11 1.50715867e-10 1.63491724e-10] [ 8.41150588e-11 1.50715867e-10 -1.63491724e-10] [-8.41150588e-11 1.50715867e-10 1.63491724e-10] [-1.09552716e-10 8.47726525e-11 8.05187404e-11] [ 1.09552716e-10 8.47726525e-11 -8.05187404e-11] [-1.09552716e-10 8.47726525e-11 8.05187404e-11] [ 1.09552716e-10 8.47726525e-11 -8.05187404e-11] [-5.79653639e-11 -5.29331004e-11 9.58068254e-11] [ 5.79653639e-11 -5.29331004e-11 -9.58068254e-11] [-5.79653639e-11 -5.29331004e-11 9.58068254e-11] [ 5.79653639e-11 -5.29331004e-11 -9.58068254e-11] [-7.04644071e-31 -3.01935460e-10 7.29865434e-29] [-7.04644071e-31 -3.01935460e-10 7.29865434e-29] [-4.09116225e-31 -1.75303675e-10 4.23759744e-29] [-4.09116225e-31 -1.75303675e-10 4.23759744e-29] [ 7.50815060e-11 1.59785806e-10 -5.79593332e-11] [-7.50815060e-11 1.59785806e-10 5.79593332e-11] [ 7.50815060e-11 1.59785806e-10 -5.79593332e-11] [-7.50815060e-11 1.59785806e-10 5.79593332e-11] [-2.79785704e-11 -6.04907846e-11 -9.09510858e-11] [ 2.79785704e-11 -6.04907846e-11 9.09510858e-11] [-2.79785704e-11 -6.04907846e-11 -9.09510858e-11] [ 2.79785704e-11 -6.04907846e-11 9.09510858e-11] [-2.63461585e-10 7.80768044e-11 2.66597825e-10] [ 2.63461585e-10 7.80768044e-11 -2.66597825e-10] [-2.63461585e-10 7.80768044e-11 2.66597825e-10] [ 2.63461585e-10 7.80768044e-11 -2.66597825e-10] [-9.29132437e-11 1.19866825e-11 -1.29410225e-10] [ 9.29132437e-11 1.19866825e-11 1.29410225e-10] [-9.29132437e-11 1.19866825e-11 -1.29410225e-10] [ 9.29132437e-11 1.19866825e-11 1.29410225e-10] [ 4.07835144e-11 7.70118622e-11 -1.44680186e-10] [-4.07835144e-11 7.70118622e-11 1.44680186e-10] [ 4.07835144e-11 7.70118622e-11 -1.44680186e-10] [-4.07835144e-11 7.70118622e-11 1.44680186e-10]] stress = [-2.01199402e-10 1.98190185e-10 3.21534804e-12 7.56405060e-31 -3.24199856e-10 9.31578703e-31] energy per atom = -1.4629855765065587 =============================================== 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.