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 19:40:28 -103.274128 1.0284 BFGS: 1 19:40:30 -103.773705 0.8633 BFGS: 2 19:40:30 -104.731703 0.2747 BFGS: 3 19:40:30 -104.795372 0.1600 BFGS: 4 19:40:30 -104.804363 0.1358 BFGS: 5 19:40:30 -104.831157 0.1095 BFGS: 6 19:40:30 -104.834944 0.1078 BFGS: 7 19:40:31 -104.859957 0.0999 BFGS: 8 19:40:31 -104.866297 0.0847 BFGS: 9 19:40:31 -104.873824 0.1093 BFGS: 10 19:40:31 -104.882154 0.1157 BFGS: 11 19:40:31 -104.895647 0.1329 BFGS: 12 19:40:31 -104.909030 0.1580 BFGS: 13 19:40:31 -104.924939 0.1742 BFGS: 14 19:40:31 -104.945758 0.1975 BFGS: 15 19:40:32 -104.970903 0.1646 BFGS: 16 19:40:32 -104.993020 0.1149 BFGS: 17 19:40:32 -105.007953 0.1102 BFGS: 18 19:40:33 -105.019410 0.1223 BFGS: 19 19:40:33 -105.034772 0.1631 BFGS: 20 19:40:33 -105.055377 0.1831 BFGS: 21 19:40:33 -105.076246 0.2097 BFGS: 22 19:40:33 -105.094686 0.1831 BFGS: 23 19:40:33 -105.116241 0.1871 BFGS: 24 19:40:33 -105.144639 0.1920 BFGS: 25 19:40:33 -105.176210 0.2352 BFGS: 26 19:40:33 -105.205289 0.2107 BFGS: 27 19:40:33 -105.230049 0.1626 BFGS: 28 19:40:33 -105.249124 0.1215 BFGS: 29 19:40:33 -105.258908 0.0971 BFGS: 30 19:40:34 -105.264935 0.0945 BFGS: 31 19:40:34 -105.269211 0.0912 BFGS: 32 19:40:34 -105.272617 0.0869 BFGS: 33 19:40:34 -105.274984 0.0826 BFGS: 34 19:40:34 -105.276539 0.0794 BFGS: 35 19:40:34 -105.277829 0.0770 BFGS: 36 19:40:34 -105.279365 0.0746 BFGS: 37 19:40:34 -105.281379 0.0714 BFGS: 38 19:40:34 -105.283826 0.0737 BFGS: 39 19:40:34 -105.286515 0.0757 BFGS: 40 19:40:34 -105.289278 0.0761 BFGS: 41 19:40:34 -105.291927 0.0745 BFGS: 42 19:40:34 -105.294300 0.0715 BFGS: 43 19:40:34 -105.296517 0.0679 BFGS: 44 19:40:34 -105.298986 0.0683 BFGS: 45 19:40:34 -105.302312 0.0822 BFGS: 46 19:40:34 -105.306929 0.0897 BFGS: 47 19:40:34 -105.311609 0.0876 BFGS: 48 19:40:34 -105.316256 0.0692 BFGS: 49 19:40:34 -105.320402 0.0558 BFGS: 50 19:40:34 -105.323536 0.0571 BFGS: 51 19:40:34 -105.325086 0.0463 BFGS: 52 19:40:34 -105.326220 0.0396 BFGS: 53 19:40:34 -105.327291 0.0356 BFGS: 54 19:40:34 -105.328040 0.0321 BFGS: 55 19:40:34 -105.328774 0.0318 BFGS: 56 19:40:34 -105.329571 0.0333 BFGS: 57 19:40:35 -105.330440 0.0303 BFGS: 58 19:40:35 -105.331162 0.0287 BFGS: 59 19:40:35 -105.331624 0.0264 BFGS: 60 19:40:35 -105.331904 0.0193 BFGS: 61 19:40:35 -105.332109 0.0141 BFGS: 62 19:40:35 -105.332262 0.0128 BFGS: 63 19:40:35 -105.332348 0.0129 BFGS: 64 19:40:35 -105.332392 0.0130 BFGS: 65 19:40:35 -105.332429 0.0131 BFGS: 66 19:40:35 -105.332473 0.0131 BFGS: 67 19:40:35 -105.332524 0.0129 BFGS: 68 19:40:35 -105.332576 0.0125 BFGS: 69 19:40:35 -105.332627 0.0122 BFGS: 70 19:40:35 -105.332675 0.0119 BFGS: 71 19:40:35 -105.332715 0.0119 BFGS: 72 19:40:35 -105.332746 0.0121 BFGS: 73 19:40:35 -105.332776 0.0123 BFGS: 74 19:40:35 -105.332818 0.0125 BFGS: 75 19:40:35 -105.332884 0.0125 BFGS: 76 19:40:35 -105.332971 0.0121 BFGS: 77 19:40:35 -105.333056 0.0114 BFGS: 78 19:40:35 -105.333124 0.0108 BFGS: 79 19:40:35 -105.333185 0.0103 BFGS: 80 19:40:35 -105.333253 0.0099 BFGS: 81 19:40:35 -105.333329 0.0098 BFGS: 82 19:40:36 -105.333402 0.0098 BFGS: 83 19:40:36 -105.333469 0.0099 BFGS: 84 19:40:36 -105.333528 0.0099 BFGS: 85 19:40:36 -105.333578 0.0097 BFGS: 86 19:40:36 -105.333621 0.0093 BFGS: 87 19:40:36 -105.333669 0.0089 BFGS: 88 19:40:36 -105.333735 0.0085 BFGS: 89 19:40:36 -105.333828 0.0122 BFGS: 90 19:40:36 -105.333933 0.0175 BFGS: 91 19:40:36 -105.334029 0.0184 BFGS: 92 19:40:36 -105.334123 0.0153 BFGS: 93 19:40:36 -105.334237 0.0132 BFGS: 94 19:40:36 -105.334375 0.0106 BFGS: 95 19:40:36 -105.334516 0.0106 BFGS: 96 19:40:36 -105.334639 0.0112 BFGS: 97 19:40:36 -105.334750 0.0103 BFGS: 98 19:40:36 -105.334847 0.0075 BFGS: 99 19:40:37 -105.334905 0.0054 BFGS: 100 19:40:37 -105.334924 0.0036 BFGS: 101 19:40:37 -105.334929 0.0022 BFGS: 102 19:40:37 -105.334932 0.0018 BFGS: 103 19:40:37 -105.334935 0.0017 BFGS: 104 19:40:37 -105.334937 0.0016 BFGS: 105 19:40:37 -105.334939 0.0013 BFGS: 106 19:40:38 -105.334941 0.0013 BFGS: 107 19:40:38 -105.334942 0.0011 BFGS: 108 19:40:38 -105.334943 0.0008 BFGS: 109 19:40:39 -105.334944 0.0007 BFGS: 110 19:40:39 -105.334944 0.0007 BFGS: 111 19:40:39 -105.334945 0.0009 BFGS: 112 19:40:39 -105.334946 0.0011 BFGS: 113 19:40:39 -105.334948 0.0013 BFGS: 114 19:40:40 -105.334949 0.0012 BFGS: 115 19:40:40 -105.334949 0.0008 BFGS: 116 19:40:40 -105.334950 0.0006 BFGS: 117 19:40:40 -105.334950 0.0006 BFGS: 118 19:40:40 -105.334950 0.0005 BFGS: 119 19:40:40 -105.334950 0.0005 BFGS: 120 19:40:40 -105.334951 0.0005 BFGS: 121 19:40:41 -105.334951 0.0005 BFGS: 122 19:40:41 -105.334951 0.0005 BFGS: 123 19:40:41 -105.334951 0.0005 BFGS: 124 19:40:41 -105.334951 0.0005 BFGS: 125 19:40:41 -105.334951 0.0005 BFGS: 126 19:40:42 -105.334951 0.0005 BFGS: 127 19:40:42 -105.334951 0.0005 BFGS: 128 19:40:42 -105.334951 0.0005 BFGS: 129 19:40:42 -105.334952 0.0005 BFGS: 130 19:40:42 -105.334952 0.0006 BFGS: 131 19:40:42 -105.334952 0.0008 BFGS: 132 19:40:43 -105.334952 0.0011 BFGS: 133 19:40:43 -105.334953 0.0013 BFGS: 134 19:40:43 -105.334954 0.0012 BFGS: 135 19:40:44 -105.334956 0.0012 BFGS: 136 19:40:44 -105.334957 0.0013 BFGS: 137 19:40:44 -105.334958 0.0014 BFGS: 138 19:40:44 -105.334959 0.0010 BFGS: 139 19:40:44 -105.334959 0.0007 BFGS: 140 19:40:45 -105.334959 0.0005 BFGS: 141 19:40:45 -105.334960 0.0004 BFGS: 142 19:40:45 -105.334960 0.0004 BFGS: 143 19:40:46 -105.334960 0.0003 BFGS: 144 19:40:46 -105.334960 0.0002 BFGS: 145 19:40:46 -105.334960 0.0002 BFGS: 146 19:40:46 -105.334960 0.0002 BFGS: 147 19:40:47 -105.334960 0.0002 BFGS: 148 19:40:47 -105.334960 0.0002 BFGS: 149 19:40:47 -105.334960 0.0002 BFGS: 150 19:40:48 -105.334960 0.0002 BFGS: 151 19:40:48 -105.334960 0.0002 BFGS: 152 19:40:48 -105.334960 0.0002 BFGS: 153 19:40:49 -105.334960 0.0003 BFGS: 154 19:40:49 -105.334960 0.0003 BFGS: 155 19:40:49 -105.334960 0.0003 BFGS: 156 19:40:49 -105.334960 0.0003 BFGS: 157 19:40:50 -105.334960 0.0004 BFGS: 158 19:40:50 -105.334961 0.0004 BFGS: 159 19:40:50 -105.334961 0.0004 BFGS: 160 19:40:50 -105.334961 0.0003 BFGS: 161 19:40:51 -105.334961 0.0002 BFGS: 162 19:40:51 -105.334961 0.0001 BFGS: 163 19:40:51 -105.334961 0.0001 BFGS: 164 19:40:51 -105.334961 0.0001 BFGS: 165 19:40:51 -105.334961 0.0001 BFGS: 166 19:40:51 -105.334961 0.0001 BFGS: 167 19:40:52 -105.334961 0.0001 BFGS: 168 19:40:52 -105.334961 0.0001 BFGS: 169 19:40:52 -105.334961 0.0001 BFGS: 170 19:40:52 -105.334961 0.0001 BFGS: 171 19:40:52 -105.334961 0.0001 BFGS: 172 19:40:52 -105.334961 0.0001 BFGS: 173 19:40:53 -105.334961 0.0001 BFGS: 174 19:40:53 -105.334961 0.0002 BFGS: 175 19:40:53 -105.334961 0.0002 BFGS: 176 19:40:53 -105.334961 0.0003 BFGS: 177 19:40:53 -105.334961 0.0003 BFGS: 178 19:40:53 -105.334961 0.0003 BFGS: 179 19:40:53 -105.334961 0.0002 BFGS: 180 19:40:54 -105.334961 0.0002 BFGS: 181 19:40:54 -105.334961 0.0001 BFGS: 182 19:40:54 -105.334961 0.0001 BFGS: 183 19:40:54 -105.334961 0.0001 BFGS: 184 19:40:54 -105.334961 0.0001 BFGS: 185 19:40:54 -105.334961 0.0001 BFGS: 186 19:40:55 -105.334961 0.0001 BFGS: 187 19:40:55 -105.334961 0.0000 BFGS: 188 19:40:55 -105.334961 0.0000 BFGS: 189 19:40:55 -105.334961 0.0000 BFGS: 190 19:40:55 -105.334961 0.0000 BFGS: 191 19:40:56 -105.334961 0.0000 BFGS: 192 19:40:56 -105.334961 0.0000 BFGS: 193 19:40:56 -105.334961 0.0000 BFGS: 194 19:40:56 -105.334961 0.0000 BFGS: 195 19:40:57 -105.334962 0.0000 BFGS: 196 19:40:57 -105.334962 0.0000 BFGS: 197 19:40:57 -105.334962 0.0001 BFGS: 198 19:40:58 -105.334962 0.0000 BFGS: 199 19:40:58 -105.334962 0.0000 BFGS: 200 19:40:58 -105.334962 0.0000 BFGS: 201 19:40:58 -105.334962 0.0000 BFGS: 202 19:40:58 -105.334962 0.0000 BFGS: 203 19:40:58 -105.334962 0.0000 BFGS: 204 19:40:58 -105.334962 0.0000 BFGS: 205 19:40:59 -105.334962 0.0000 BFGS: 206 19:40:59 -105.334962 0.0000 BFGS: 207 19:40:59 -105.334962 0.0000 BFGS: 208 19:40:59 -105.334962 0.0000 BFGS: 209 19:40:59 -105.334962 0.0000 BFGS: 210 19:41:00 -105.334962 0.0000 BFGS: 211 19:41:00 -105.334962 0.0000 BFGS: 212 19:41:00 -105.334962 0.0000 BFGS: 213 19:41:00 -105.334962 0.0000 BFGS: 214 19:41:00 -105.334962 0.0000 BFGS: 215 19:41:01 -105.334962 0.0000 BFGS: 216 19:41:01 -105.334962 0.0000 BFGS: 217 19:41:01 -105.334962 0.0000 BFGS: 218 19:41:01 -105.334962 0.0000 BFGS: 219 19:41:01 -105.334962 0.0000 BFGS: 220 19:41:02 -105.334962 0.0000 BFGS: 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-105.334962 0.0000 BFGS: 248 19:41:07 -105.334962 0.0000 BFGS: 249 19:41:07 -105.334962 0.0000 BFGS: 250 19:41:07 -105.334962 0.0000 BFGS: 251 19:41:07 -105.334962 0.0000 BFGS: 252 19:41:08 -105.334962 0.0000 BFGS: 253 19:41:08 -105.334962 0.0000 BFGS: 254 19:41:08 -105.334962 0.0000 BFGS: 255 19:41:08 -105.334962 0.0000 BFGS: 256 19:41:08 -105.334962 0.0000 BFGS: 257 19:41:08 -105.334962 0.0000 BFGS: 258 19:41:09 -105.334962 0.0000 BFGS: 259 19:41:09 -105.334962 0.0000 BFGS: 260 19:41:09 -105.334962 0.0000 BFGS: 261 19:41:09 -105.334962 0.0000 BFGS: 262 19:41:09 -105.334962 0.0000 BFGS: 263 19:41:10 -105.334962 0.0000 BFGS: 264 19:41:10 -105.334962 0.0000 BFGS: 265 19:41:10 -105.334962 0.0000 BFGS: 266 19:41:10 -105.334962 0.0000 BFGS: 267 19:41:10 -105.334962 0.0000 BFGS: 268 19:41:10 -105.334962 0.0000 BFGS: 269 19:41:11 -105.334962 0.0000 BFGS: 270 19:41:11 -105.334962 0.0000 BFGS: 271 19:41:11 -105.334962 0.0000 BFGS: 272 19:41:11 -105.334962 0.0000 BFGS: 273 19:41:11 -105.334962 0.0000 BFGS: 274 19:41:11 -105.334962 0.0000 BFGS: 275 19:41:12 -105.334962 0.0000 BFGS: 276 19:41:12 -105.334962 0.0000 BFGS: 277 19:41:12 -105.334962 0.0000 BFGS: 278 19:41:12 -105.334962 0.0000 BFGS: 279 19:41:12 -105.334962 0.0000 BFGS: 280 19:41:12 -105.334962 0.0000 BFGS: 281 19:41:13 -105.334962 0.0000 BFGS: 282 19:41:13 -105.334962 0.0000 BFGS: 283 19:41:13 -105.334962 0.0000 BFGS: 284 19:41:13 -105.334962 0.0000 BFGS: 285 19:41:13 -105.334962 0.0000 BFGS: 286 19:41:13 -105.334962 0.0000 BFGS: 287 19:41:13 -105.334962 0.0000 BFGS: 288 19:41:14 -105.334962 0.0000 BFGS: 289 19:41:14 -105.334962 0.0000 BFGS: 290 19:41:14 -105.334962 0.0000 BFGS: 291 19:41:14 -105.334962 0.0000 BFGS: 292 19:41:14 -105.334962 0.0000 BFGS: 293 19:41:14 -105.334962 0.0000 BFGS: 294 19:41:14 -105.334962 0.0000 BFGS: 295 19:41:15 -105.334962 0.0000 BFGS: 296 19:41:15 -105.334962 0.0000 BFGS: 297 19:41:15 -105.334962 0.0000 BFGS: 298 19:41:15 -105.334962 0.0000 BFGS: 299 19:41:15 -105.334962 0.0000 BFGS: 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20:10:45 -105.334962 0.0000 BFGS: 7208 20:10:45 -105.334962 0.0000 BFGS: 7209 20:10:46 -105.334962 0.0000 BFGS: 7210 20:10:46 -105.334962 0.0000 BFGS: 7211 20:10:46 -105.334962 0.0000 BFGS: 7212 20:10:46 -105.334962 0.0000 BFGS: 7213 20:10:46 -105.334962 0.0000 BFGS: 7214 20:10:47 -105.334962 0.0000 BFGS: 7215 20:10:47 -105.334962 0.0000 BFGS: 7216 20:10:48 -105.334962 0.0000 BFGS: 7217 20:10:48 -105.334962 0.0000 BFGS: 7218 20:10:48 -105.334962 0.0000 BFGS: 7219 20:10:48 -105.334962 0.0000 BFGS: 7220 20:10:48 -105.334962 0.0000 BFGS: 7221 20:10:49 -105.334962 0.0000 BFGS: 7222 20:10:49 -105.334962 0.0000 BFGS: 7223 20:10:50 -105.334962 0.0000 BFGS: 7224 20:10:50 -105.334962 0.0000 BFGS: 7225 20:10:50 -105.334962 0.0000 BFGS: 7226 20:10:51 -105.334962 0.0000 BFGS: 7227 20:10:51 -105.334962 0.0000 BFGS: 7228 20:10:51 -105.334962 0.0000 BFGS: 7229 20:10:51 -105.334962 0.0000 BFGS: 7230 20:10:52 -105.334962 0.0000 BFGS: 7231 20:10:52 -105.334962 0.0000 BFGS: 7232 20:10:53 -105.334962 0.0000 BFGS: 7233 20:10:53 -105.334962 0.0000 BFGS: 7234 20:10:54 -105.334962 0.0000 BFGS: 7235 20:10:54 -105.334962 0.0000 BFGS: 7236 20:10:54 -105.334962 0.0000 BFGS: 7237 20:10:55 -105.334962 0.0000 BFGS: 7238 20:10:55 -105.334962 0.0000 BFGS: 7239 20:10:56 -105.334962 0.0000 BFGS: 7240 20:10:56 -105.334962 0.0000 BFGS: 7241 20:10:56 -105.334962 0.0000 BFGS: 7242 20:10:56 -105.334962 0.0000 BFGS: 7243 20:10:57 -105.334962 0.0000 BFGS: 7244 20:10:57 -105.334962 0.0000 BFGS: 7245 20:10:57 -105.334962 0.0000 BFGS: 7246 20:10:58 -105.334962 0.0000 BFGS: 7247 20:10:58 -105.334962 0.0000 BFGS: 7248 20:10:58 -105.334962 0.0000 BFGS: 7249 20:10:58 -105.334962 0.0000 BFGS: 7250 20:10:58 -105.334962 0.0000 BFGS: 7251 20:10:58 -105.334962 0.0000 BFGS: 7252 20:10:59 -105.334962 0.0000 BFGS: 7253 20:10:59 -105.334962 0.0000 BFGS: 7254 20:10:59 -105.334962 0.0000 BFGS: 7255 20:10:59 -105.334962 0.0000 BFGS: 7256 20:11:00 -105.334962 0.0000 BFGS: 7257 20:11:01 -105.334962 0.0000 BFGS: 7258 20:11:02 -105.334962 0.0000 BFGS: 7259 20:11:02 -105.334962 0.0000 BFGS: 7260 20:11:02 -105.334962 0.0000 BFGS: 7261 20:11:02 -105.334962 0.0000 BFGS: 7262 20:11:02 -105.334962 0.0000 BFGS: 7263 20:11:03 -105.334962 0.0000 BFGS: 7264 20:11:03 -105.334962 0.0000 BFGS: 7265 20:11:04 -105.334962 0.0000 BFGS: 7266 20:11:05 -105.334962 0.0000 BFGS: 7267 20:11:06 -105.334962 0.0000 BFGS: 7268 20:11:06 -105.334962 0.0000 BFGS: 7269 20:11:07 -105.334962 0.0000 BFGS: 7270 20:11:07 -105.334962 0.0000 BFGS: 7271 20:11:07 -105.334962 0.0000 BFGS: 7272 20:11:08 -105.334962 0.0000 BFGS: 7273 20:11:08 -105.334962 0.0000 BFGS: 7274 20:11:09 -105.334962 0.0000 BFGS: 7275 20:11:09 -105.334962 0.0000 BFGS: 7276 20:11:09 -105.334962 0.0000 BFGS: 7277 20:11:10 -105.334962 0.0000 BFGS: 7278 20:11:10 -105.334962 0.0000 BFGS: 7279 20:11:10 -105.334962 0.0000 BFGS: 7280 20:11:11 -105.334962 0.0000 BFGS: 7281 20:11:11 -105.334962 0.0000 BFGS: 7282 20:11:11 -105.334962 0.0000 BFGS: 7283 20:11:12 -105.334962 0.0000 BFGS: 7284 20:11:12 -105.334962 0.0000 BFGS: 7285 20:11:12 -105.334962 0.0000 BFGS: 7286 20:11:12 -105.334962 0.0000 BFGS: 7287 20:11:12 -105.334962 0.0000 BFGS: 7288 20:11:13 -105.334962 0.0000 BFGS: 7289 20:11:13 -105.334962 0.0000 BFGS: 7290 20:11:13 -105.334962 0.0000 BFGS: 7291 20:11:13 -105.334962 0.0000 BFGS: 7292 20:11:13 -105.334962 0.0000 BFGS: 7293 20:11:14 -105.334962 0.0000 BFGS: 7294 20:11:15 -105.334962 0.0000 BFGS: 7295 20:11:15 -105.334962 0.0000 BFGS: 7296 20:11:15 -105.334962 0.0000 BFGS: 7297 20:11:15 -105.334962 0.0000 BFGS: 7298 20:11:15 -105.334962 0.0000 BFGS: 7299 20:11:16 -105.334962 0.0000 BFGS: 7300 20:11:16 -105.334962 0.0000 BFGS: 7301 20:11:16 -105.334962 0.0000 BFGS: 7302 20:11:17 -105.334962 0.0000 BFGS: 7303 20:11:17 -105.334962 0.0000 BFGS: 7304 20:11:17 -105.334962 0.0000 BFGS: 7305 20:11:17 -105.334962 0.0000 BFGS: 7306 20:11:17 -105.334962 0.0000 BFGS: 7307 20:11:18 -105.334962 0.0000 BFGS: 7308 20:11:18 -105.334962 0.0000 BFGS: 7309 20:11:18 -105.334962 0.0000 BFGS: 7310 20:11:18 -105.334962 0.0000 BFGS: 7311 20:11:18 -105.334962 0.0000 BFGS: 7312 20:11:18 -105.334962 0.0000 BFGS: 7313 20:11:18 -105.334962 0.0000 BFGS: 7314 20:11:19 -105.334962 0.0000 BFGS: 7315 20:11:19 -105.334962 0.0000 BFGS: 7316 20:11:19 -105.334962 0.0000 BFGS: 7317 20:11:20 -105.334962 0.0000 BFGS: 7318 20:11:20 -105.334962 0.0000 BFGS: 7319 20:11:20 -105.334962 0.0000 BFGS: 7320 20:11:20 -105.334962 0.0000 BFGS: 7321 20:11:21 -105.334962 0.0000 BFGS: 7322 20:11:21 -105.334962 0.0000 BFGS: 7323 20:11:21 -105.334962 0.0000 BFGS: 7324 20:11:21 -105.334962 0.0000 BFGS: 7325 20:11:21 -105.334962 0.0000 BFGS: 7326 20:11:21 -105.334962 0.0000 BFGS: 7327 20:11:21 -105.334962 0.0000 BFGS: 7328 20:11:22 -105.334962 0.0000 BFGS: 7329 20:11:22 -105.334962 0.0000 BFGS: 7330 20:11:22 -105.334962 0.0000 BFGS: 7331 20:11:22 -105.334962 0.0000 BFGS: 7332 20:11:22 -105.334962 0.0000 BFGS: 7333 20:11:23 -105.334962 0.0000 BFGS: 7334 20:11:23 -105.334962 0.0000 BFGS: 7335 20:11:23 -105.334962 0.0000 BFGS: 7336 20:11:23 -105.334962 0.0000 BFGS: 7337 20:11:23 -105.334962 0.0000 BFGS: 7338 20:11:24 -105.334962 0.0000 BFGS: 7339 20:11:24 -105.334962 0.0000 BFGS: 7340 20:11:24 -105.334962 0.0000 BFGS: 7341 20:11:24 -105.334962 0.0000 BFGS: 7342 20:11:24 -105.334962 0.0000 BFGS: 7343 20:11:24 -105.334962 0.0000 BFGS: 7344 20:11:24 -105.334962 0.0000 BFGS: 7345 20:11:25 -105.334962 0.0000 BFGS: 7346 20:11:25 -105.334962 0.0000 BFGS: 7347 20:11:26 -105.334962 0.0000 BFGS: 7348 20:11:26 -105.334962 0.0000 BFGS: 7349 20:11:26 -105.334962 0.0000 BFGS: 7350 20:11:26 -105.334962 0.0000 BFGS: 7351 20:11:26 -105.334962 0.0000 BFGS: 7352 20:11:27 -105.334962 0.0000 BFGS: 7353 20:11:27 -105.334962 0.0000 BFGS: 7354 20:11:27 -105.334962 0.0000 BFGS: 7355 20:11:27 -105.334962 0.0000 BFGS: 7356 20:11:27 -105.334962 0.0000 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.