element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:27 82.463291 6.8340 BFGS: 1 16:52:27 81.462468 6.7279 BFGS: 2 16:52:27 80.474329 6.6234 BFGS: 3 16:52:27 79.498617 6.5198 BFGS: 4 16:52:27 78.535258 6.4171 BFGS: 5 16:52:27 77.586575 6.3156 BFGS: 6 16:52:27 76.655567 6.2155 BFGS: 7 16:52:27 75.741877 6.1244 BFGS: 8 16:52:27 74.845052 6.0473 BFGS: 9 16:52:27 73.963781 5.9710 BFGS: 10 16:52:27 73.096075 5.8956 BFGS: 11 16:52:27 72.241312 5.8209 BFGS: 12 16:52:27 71.399319 5.7470 BFGS: 13 16:52:27 70.569929 5.6739 BFGS: 14 16:52:27 69.752925 5.6028 BFGS: 15 16:52:27 68.947471 5.5345 BFGS: 16 16:52:27 68.152667 5.4712 BFGS: 17 16:52:27 67.366848 5.4110 BFGS: 18 16:52:27 66.589468 5.3513 BFGS: 19 16:52:27 65.820452 5.2922 BFGS: 20 16:52:27 65.059731 5.2336 BFGS: 21 16:52:27 64.307235 5.1755 BFGS: 22 16:52:27 63.562892 5.1180 BFGS: 23 16:52:27 62.826636 5.0610 BFGS: 24 16:52:27 62.098396 5.0045 BFGS: 25 16:52:27 61.378105 4.9485 BFGS: 26 16:52:28 60.665697 4.8930 BFGS: 27 16:52:28 59.961105 4.8380 BFGS: 28 16:52:28 59.264264 4.7835 BFGS: 29 16:52:28 58.575077 4.7295 BFGS: 30 16:52:28 57.893377 4.6759 BFGS: 31 16:52:28 57.219104 4.6228 BFGS: 32 16:52:28 56.552197 4.5702 BFGS: 33 16:52:28 55.892598 4.5180 BFGS: 34 16:52:28 55.240249 4.4663 BFGS: 35 16:52:28 54.595092 4.4150 BFGS: 36 16:52:28 53.957070 4.3641 BFGS: 37 16:52:28 53.326126 4.3137 BFGS: 38 16:52:28 52.702204 4.2637 BFGS: 39 16:52:28 52.085229 4.2164 BFGS: 40 16:52:28 51.475163 4.1743 BFGS: 41 16:52:28 50.872399 4.1325 BFGS: 42 16:52:28 50.276855 4.0911 BFGS: 43 16:52:28 49.688450 4.0501 BFGS: 44 16:52:28 49.107106 4.0094 BFGS: 45 16:52:28 48.532743 3.9691 BFGS: 46 16:52:28 47.965196 3.9292 BFGS: 47 16:52:28 47.403991 3.8896 BFGS: 48 16:52:28 46.849018 3.8503 BFGS: 49 16:52:28 46.300213 3.8114 BFGS: 50 16:52:28 45.757516 3.7728 BFGS: 51 16:52:28 45.220866 3.7345 BFGS: 52 16:52:28 44.690201 3.6966 BFGS: 53 16:52:28 44.165464 3.6589 BFGS: 54 16:52:28 43.646595 3.6215 BFGS: 55 16:52:28 43.133537 3.5845 BFGS: 56 16:52:28 42.626233 3.5478 BFGS: 57 16:52:28 42.124625 3.5113 BFGS: 58 16:52:28 41.628659 3.4752 BFGS: 59 16:52:28 41.138279 3.4393 BFGS: 60 16:52:28 40.653432 3.4038 BFGS: 61 16:52:28 40.174062 3.3685 BFGS: 62 16:52:28 39.700107 3.3335 BFGS: 63 16:52:28 39.231355 3.2988 BFGS: 64 16:52:28 38.767659 3.2643 BFGS: 65 16:52:28 38.308973 3.2301 BFGS: 66 16:52:28 37.855251 3.1962 BFGS: 67 16:52:28 37.406449 3.1626 BFGS: 68 16:52:28 36.962523 3.1292 BFGS: 69 16:52:28 36.523431 3.0960 BFGS: 70 16:52:28 36.089128 3.0632 BFGS: 71 16:52:28 35.659572 3.0305 BFGS: 72 16:52:28 35.234721 2.9981 BFGS: 73 16:52:28 34.814534 2.9660 BFGS: 74 16:52:28 34.398969 2.9341 BFGS: 75 16:52:28 33.987961 2.9025 BFGS: 76 16:52:28 33.581170 2.8711 BFGS: 77 16:52:28 33.178394 2.8399 BFGS: 78 16:52:28 32.779604 2.8089 BFGS: 79 16:52:28 32.384773 2.7782 BFGS: 80 16:52:28 31.993875 2.7477 BFGS: 81 16:52:28 31.606882 2.7175 BFGS: 82 16:52:28 31.223770 2.6874 BFGS: 83 16:52:28 30.844511 2.6576 BFGS: 84 16:52:28 30.469079 2.6280 BFGS: 85 16:52:28 30.097450 2.5986 BFGS: 86 16:52:28 29.729597 2.5694 BFGS: 87 16:52:28 29.365497 2.5405 BFGS: 88 16:52:28 29.005123 2.5117 BFGS: 89 16:52:28 28.648451 2.4832 BFGS: 90 16:52:28 28.295457 2.4548 BFGS: 91 16:52:28 27.946106 2.4267 BFGS: 92 16:52:28 27.600295 2.3988 BFGS: 93 16:52:28 27.257969 2.3711 BFGS: 94 16:52:28 26.919105 2.3435 BFGS: 95 16:52:28 26.583683 2.3162 BFGS: 96 16:52:28 26.251681 2.2891 BFGS: 97 16:52:28 25.923078 2.2621 BFGS: 98 16:52:28 25.597851 2.2354 BFGS: 99 16:52:28 25.275981 2.2089 BFGS: 100 16:52:28 24.957446 2.1825 BFGS: 101 16:52:28 24.642226 2.1563 BFGS: 102 16:52:28 24.330300 2.1303 BFGS: 103 16:52:28 24.021647 2.1045 BFGS: 104 16:52:28 23.716248 2.0809 BFGS: 105 16:52:28 23.414083 2.0585 BFGS: 106 16:52:28 23.115131 2.0363 BFGS: 107 16:52:28 22.819373 2.0141 BFGS: 108 16:52:28 22.526789 1.9922 BFGS: 109 16:52:28 22.237360 1.9704 BFGS: 110 16:52:28 21.951067 1.9487 BFGS: 111 16:52:28 21.667890 1.9272 BFGS: 112 16:52:28 21.387811 1.9058 BFGS: 113 16:52:28 21.110811 1.8845 BFGS: 114 16:52:28 20.836871 1.8634 BFGS: 115 16:52:28 20.565974 1.8424 BFGS: 116 16:52:28 20.298100 1.8216 BFGS: 117 16:52:28 20.033231 1.8009 BFGS: 118 16:52:28 19.771350 1.7803 BFGS: 119 16:52:28 19.512439 1.7599 BFGS: 120 16:52:28 19.256480 1.7396 BFGS: 121 16:52:28 19.003455 1.7194 BFGS: 122 16:52:28 18.753347 1.6994 BFGS: 123 16:52:28 18.506140 1.6794 BFGS: 124 16:52:28 18.261816 1.6597 BFGS: 125 16:52:28 18.020357 1.6400 BFGS: 126 16:52:28 17.781748 1.6205 BFGS: 127 16:52:28 17.545972 1.6010 BFGS: 128 16:52:28 17.313012 1.5817 BFGS: 129 16:52:28 17.082851 1.5626 BFGS: 130 16:52:28 16.855475 1.5435 BFGS: 131 16:52:28 16.630867 1.5246 BFGS: 132 16:52:28 16.409010 1.5058 BFGS: 133 16:52:28 16.189889 1.4871 BFGS: 134 16:52:28 15.973489 1.4685 BFGS: 135 16:52:28 15.759795 1.4501 BFGS: 136 16:52:28 15.548790 1.4317 BFGS: 137 16:52:28 15.340460 1.4135 BFGS: 138 16:52:28 15.134789 1.3954 BFGS: 139 16:52:28 14.931763 1.3775 BFGS: 140 16:52:28 14.731367 1.3598 BFGS: 141 16:52:28 14.533587 1.3423 BFGS: 142 16:52:28 14.338408 1.3248 BFGS: 143 16:52:28 14.145815 1.3075 BFGS: 144 16:52:28 13.955795 1.2902 BFGS: 145 16:52:28 13.768332 1.2731 BFGS: 146 16:52:28 13.583562 1.2561 BFGS: 147 16:52:28 13.401498 1.2392 BFGS: 148 16:52:28 13.222122 1.2224 BFGS: 149 16:52:28 13.045412 1.2058 BFGS: 150 16:52:28 12.871349 1.1892 BFGS: 151 16:52:28 12.699912 1.1728 BFGS: 152 16:52:28 12.531083 1.1565 BFGS: 153 16:52:28 12.364842 1.1403 BFGS: 154 16:52:28 12.201169 1.1242 BFGS: 155 16:52:29 12.040046 1.1082 BFGS: 156 16:52:29 11.881454 1.0924 BFGS: 157 16:52:29 11.725373 1.0766 BFGS: 158 16:52:29 11.571772 1.0619 BFGS: 159 16:52:29 11.420452 1.0492 BFGS: 160 16:52:29 11.271359 1.0365 BFGS: 161 16:52:29 11.124469 1.0240 BFGS: 162 16:52:29 10.979763 1.0116 BFGS: 163 16:52:29 10.837217 0.9992 BFGS: 164 16:52:29 10.696810 0.9870 BFGS: 165 16:52:29 10.558521 0.9748 BFGS: 166 16:52:29 10.422327 0.9628 BFGS: 167 16:52:29 10.288150 0.9508 BFGS: 168 16:52:29 10.155631 0.9389 BFGS: 169 16:52:29 10.024676 0.9272 BFGS: 170 16:52:29 9.895269 0.9155 BFGS: 171 16:52:29 9.767394 0.9039 BFGS: 172 16:52:29 9.641038 0.8923 BFGS: 173 16:52:29 9.516185 0.8809 BFGS: 174 16:52:29 9.392820 0.8696 BFGS: 175 16:52:29 9.270928 0.8583 BFGS: 176 16:52:29 9.150398 0.8493 BFGS: 177 16:52:29 9.030944 0.8412 BFGS: 178 16:52:29 8.912547 0.8333 BFGS: 179 16:52:29 8.795202 0.8253 BFGS: 180 16:52:29 8.678900 0.8175 BFGS: 181 16:52:29 8.563637 0.8096 BFGS: 182 16:52:29 8.449405 0.8019 BFGS: 183 16:52:29 8.336199 0.7941 BFGS: 184 16:52:29 8.224011 0.7865 BFGS: 185 16:52:29 8.112837 0.7788 BFGS: 186 16:52:29 8.002668 0.7713 BFGS: 187 16:52:29 7.893500 0.7637 BFGS: 188 16:52:29 7.785326 0.7563 BFGS: 189 16:52:29 7.678140 0.7488 BFGS: 190 16:52:29 7.571936 0.7414 BFGS: 191 16:52:29 7.466709 0.7341 BFGS: 192 16:52:29 7.362451 0.7268 BFGS: 193 16:52:29 7.259158 0.7196 BFGS: 194 16:52:29 7.156824 0.7124 BFGS: 195 16:52:29 7.055442 0.7052 BFGS: 196 16:52:29 6.955008 0.6981 BFGS: 197 16:52:29 6.855515 0.6910 BFGS: 198 16:52:29 6.756957 0.6840 BFGS: 199 16:52:29 6.659330 0.6770 BFGS: 200 16:52:29 6.562627 0.6701 BFGS: 201 16:52:29 6.466844 0.6632 BFGS: 202 16:52:29 6.371974 0.6563 BFGS: 203 16:52:29 6.278013 0.6495 BFGS: 204 16:52:29 6.184954 0.6428 BFGS: 205 16:52:29 6.092793 0.6360 BFGS: 206 16:52:29 6.001525 0.6293 BFGS: 207 16:52:29 5.911143 0.6227 BFGS: 208 16:52:29 5.821644 0.6161 BFGS: 209 16:52:29 5.733021 0.6095 BFGS: 210 16:52:29 5.645271 0.6030 BFGS: 211 16:52:29 5.558386 0.5965 BFGS: 212 16:52:29 5.472364 0.5901 BFGS: 213 16:52:29 5.387198 0.5837 BFGS: 214 16:52:29 5.302884 0.5773 BFGS: 215 16:52:29 5.219417 0.5710 BFGS: 216 16:52:29 5.136791 0.5647 BFGS: 217 16:52:29 5.055003 0.5585 BFGS: 218 16:52:29 4.974048 0.5522 BFGS: 219 16:52:29 4.893920 0.5461 BFGS: 220 16:52:29 4.814615 0.5399 BFGS: 221 16:52:29 4.736128 0.5338 BFGS: 222 16:52:29 4.658455 0.5278 BFGS: 223 16:52:29 4.581591 0.5217 BFGS: 224 16:52:29 4.505531 0.5157 BFGS: 225 16:52:29 4.430272 0.5098 BFGS: 226 16:52:29 4.355808 0.5039 BFGS: 227 16:52:29 4.282136 0.4980 BFGS: 228 16:52:29 4.209250 0.4921 BFGS: 229 16:52:29 4.137146 0.4863 BFGS: 230 16:52:29 4.065821 0.4805 BFGS: 231 16:52:29 3.995269 0.4748 BFGS: 232 16:52:29 3.925486 0.4690 BFGS: 233 16:52:29 3.856469 0.4634 BFGS: 234 16:52:29 3.788217 0.4577 BFGS: 235 16:52:29 3.720750 0.4521 BFGS: 236 16:52:29 3.654062 0.4465 BFGS: 237 16:52:29 3.588149 0.4410 BFGS: 238 16:52:29 3.523005 0.4355 BFGS: 239 16:52:29 3.458626 0.4300 BFGS: 240 16:52:29 3.395006 0.4245 BFGS: 241 16:52:29 3.332142 0.4191 BFGS: 242 16:52:29 3.270028 0.4146 BFGS: 243 16:52:29 3.208660 0.4108 BFGS: 244 16:52:30 3.148033 0.4069 BFGS: 245 16:52:30 3.088142 0.4031 BFGS: 246 16:52:30 3.028983 0.3993 BFGS: 247 16:52:30 2.970551 0.3955 BFGS: 248 16:52:30 2.912841 0.3917 BFGS: 249 16:52:30 2.855850 0.3880 BFGS: 250 16:52:30 2.799573 0.3842 BFGS: 251 16:52:30 2.744005 0.3805 BFGS: 252 16:52:30 2.689141 0.3768 BFGS: 253 16:52:30 2.634979 0.3732 BFGS: 254 16:52:30 2.581513 0.3695 BFGS: 255 16:52:30 2.528738 0.3659 BFGS: 256 16:52:30 2.476652 0.3623 BFGS: 257 16:52:30 2.425248 0.3587 BFGS: 258 16:52:30 2.374525 0.3551 BFGS: 259 16:52:30 2.324476 0.3516 BFGS: 260 16:52:30 2.275098 0.3480 BFGS: 261 16:52:30 2.226387 0.3445 BFGS: 262 16:52:30 2.178339 0.3410 BFGS: 263 16:52:30 2.130950 0.3376 BFGS: 264 16:52:30 2.084215 0.3341 BFGS: 265 16:52:30 2.038132 0.3307 BFGS: 266 16:52:30 1.992695 0.3272 BFGS: 267 16:52:30 1.947900 0.3238 BFGS: 268 16:52:30 1.903745 0.3204 BFGS: 269 16:52:30 1.860225 0.3171 BFGS: 270 16:52:30 1.817336 0.3137 BFGS: 271 16:52:30 1.775074 0.3104 BFGS: 272 16:52:30 1.733436 0.3071 BFGS: 273 16:52:30 1.692418 0.3038 BFGS: 274 16:52:30 1.652015 0.3005 BFGS: 275 16:52:30 1.612225 0.2972 BFGS: 276 16:52:30 1.573043 0.2940 BFGS: 277 16:52:30 1.534466 0.2907 BFGS: 278 16:52:30 1.496490 0.2875 BFGS: 279 16:52:30 1.459111 0.2843 BFGS: 280 16:52:30 1.422326 0.2812 BFGS: 281 16:52:30 1.386131 0.2780 BFGS: 282 16:52:30 1.350523 0.2748 BFGS: 283 16:52:30 1.315498 0.2717 BFGS: 284 16:52:30 1.281052 0.2686 BFGS: 285 16:52:30 1.247182 0.2655 BFGS: 286 16:52:30 1.213884 0.2624 BFGS: 287 16:52:30 1.181155 0.2594 BFGS: 288 16:52:30 1.148991 0.2563 BFGS: 289 16:52:30 1.117389 0.2533 BFGS: 290 16:52:30 1.086345 0.2503 BFGS: 291 16:52:30 1.055856 0.2473 BFGS: 292 16:52:30 1.025919 0.2443 BFGS: 293 16:52:30 0.996529 0.2413 BFGS: 294 16:52:30 0.967685 0.2383 BFGS: 295 16:52:30 0.939381 0.2354 BFGS: 296 16:52:30 0.911615 0.2325 BFGS: 297 16:52:30 0.884384 0.2296 BFGS: 298 16:52:30 0.857684 0.2267 BFGS: 299 16:52:30 0.831511 0.2238 BFGS: 300 16:52:30 0.805863 0.2209 BFGS: 301 16:52:30 0.780736 0.2181 BFGS: 302 16:52:30 0.756127 0.2152 BFGS: 303 16:52:30 0.732032 0.2124 BFGS: 304 16:52:30 0.708449 0.2096 BFGS: 305 16:52:30 0.685373 0.2068 BFGS: 306 16:52:30 0.662802 0.2040 BFGS: 307 16:52:30 0.640733 0.2013 BFGS: 308 16:52:30 0.619161 0.1985 BFGS: 309 16:52:30 0.598085 0.1958 BFGS: 310 16:52:30 0.577500 0.1931 BFGS: 311 16:52:30 0.557404 0.1903 BFGS: 312 16:52:30 0.537793 0.1877 BFGS: 313 16:52:30 0.518663 0.1850 BFGS: 314 16:52:30 0.500013 0.1823 BFGS: 315 16:52:30 0.481838 0.1797 BFGS: 316 16:52:30 0.464136 0.1770 BFGS: 317 16:52:30 0.446902 0.1744 BFGS: 318 16:52:30 0.430135 0.1718 BFGS: 319 16:52:30 0.413830 0.1692 BFGS: 320 16:52:30 0.397985 0.1666 BFGS: 321 16:52:30 0.382596 0.1640 BFGS: 322 16:52:30 0.367660 0.1615 BFGS: 323 16:52:30 0.353174 0.1589 BFGS: 324 16:52:30 0.339135 0.1564 BFGS: 325 16:52:30 0.325539 0.1539 BFGS: 326 16:52:30 0.312383 0.1514 BFGS: 327 16:52:30 0.299664 0.1489 BFGS: 328 16:52:30 0.287380 0.1464 BFGS: 329 16:52:30 0.275525 0.1439 BFGS: 330 16:52:30 0.264098 0.1415 BFGS: 331 16:52:30 0.253095 0.1390 BFGS: 332 16:52:30 0.242512 0.1366 BFGS: 333 16:52:30 0.232336 0.1342 BFGS: 334 16:52:30 0.222550 0.1318 BFGS: 335 16:52:30 0.213148 0.1294 BFGS: 336 16:52:30 0.204128 0.1270 BFGS: 337 16:52:30 0.195487 0.1247 BFGS: 338 16:52:30 0.187221 0.1223 BFGS: 339 16:52:30 0.179327 0.1200 BFGS: 340 16:52:30 0.171797 0.1176 BFGS: 341 16:52:30 0.164566 0.1153 BFGS: 342 16:52:30 0.157613 0.1130 BFGS: 343 16:52:30 0.150935 0.1107 BFGS: 344 16:52:30 0.144507 0.1084 BFGS: 345 16:52:30 0.138304 0.1061 BFGS: 346 16:52:30 0.132321 0.1039 BFGS: 347 16:52:30 0.126556 0.1016 BFGS: 348 16:52:30 0.121007 0.0994 BFGS: 349 16:52:30 0.115669 0.0971 BFGS: 350 16:52:30 0.110541 0.0949 BFGS: 351 16:52:30 0.105619 0.0927 BFGS: 352 16:52:30 0.100892 0.0905 BFGS: 353 16:52:30 0.096305 0.0883 BFGS: 354 16:52:30 0.091845 0.0861 BFGS: 355 16:52:30 0.087511 0.0839 BFGS: 356 16:52:30 0.083303 0.0818 BFGS: 357 16:52:30 0.079218 0.0796 BFGS: 358 16:52:30 0.075257 0.0775 BFGS: 359 16:52:30 0.071410 0.0754 BFGS: 360 16:52:30 0.067669 0.0732 BFGS: 361 16:52:30 0.064034 0.0711 BFGS: 362 16:52:30 0.060506 0.0690 BFGS: 363 16:52:30 0.057082 0.0669 BFGS: 364 16:52:30 0.053764 0.0648 BFGS: 365 16:52:30 0.050549 0.0628 BFGS: 366 16:52:30 0.047439 0.0607 BFGS: 367 16:52:30 0.044431 0.0587 BFGS: 368 16:52:30 0.041527 0.0566 BFGS: 369 16:52:30 0.038725 0.0546 BFGS: 370 16:52:30 0.036025 0.0526 BFGS: 371 16:52:30 0.033427 0.0505 BFGS: 372 16:52:30 0.030929 0.0485 BFGS: 373 16:52:30 0.028532 0.0465 BFGS: 374 16:52:30 0.026236 0.0446 BFGS: 375 16:52:30 0.024038 0.0426 BFGS: 376 16:52:30 0.021941 0.0406 BFGS: 377 16:52:30 0.019941 0.0387 BFGS: 378 16:52:30 0.018040 0.0367 BFGS: 379 16:52:30 0.016237 0.0348 BFGS: 380 16:52:30 0.014532 0.0328 BFGS: 381 16:52:30 0.012923 0.0309 BFGS: 382 16:52:30 0.011411 0.0290 BFGS: 383 16:52:30 0.009995 0.0271 BFGS: 384 16:52:30 0.008675 0.0252 BFGS: 385 16:52:30 0.007450 0.0233 BFGS: 386 16:52:30 0.006320 0.0214 BFGS: 387 16:52:30 0.005285 0.0196 BFGS: 388 16:52:30 0.004343 0.0177 BFGS: 389 16:52:30 0.003495 0.0159 BFGS: 390 16:52:30 0.002740 0.0140 BFGS: 391 16:52:30 0.002078 0.0122 BFGS: 392 16:52:31 0.001508 0.0104 BFGS: 393 16:52:31 0.001030 0.0086 BFGS: 394 16:52:31 0.000644 0.0067 BFGS: 395 16:52:31 0.000349 0.0049 BFGS: 396 16:52:31 0.000144 0.0032 BFGS: 397 16:52:31 0.000030 0.0014 BFGS: 398 16:52:31 0.000002 0.0002 BFGS: 399 16:52:31 0.000000 0.0001 BFGS: 400 16:52:31 0.000000 0.0000 BFGS: 401 16:52:31 0.000000 0.0000 Minimization converged after 401 steps. Maximum force component: 7.839680908463805e-13 eV/Angstrom Maximum stress component: 2.0739647325117874e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.43234539e-01 0.00000000e+00] [0.00000000e+00 7.56765461e-01 0.00000000e+00] [0.00000000e+00 7.43234539e-01 5.00000000e-01] [0.00000000e+00 2.56765461e-01 5.00000000e-01] [5.00000000e-01 2.43234539e-01 5.00000000e-01] [5.00000000e-01 7.56765461e-01 5.00000000e-01] [5.00000000e-01 7.43234539e-01 0.00000000e+00] [5.00000000e-01 2.56765461e-01 0.00000000e+00] [2.57251023e-01 1.00000000e+00 1.30479873e-36] [7.42748977e-01 1.00000000e+00 1.67507946e-37] [2.57251023e-01 5.00000000e-01 5.00000000e-01] [7.42748977e-01 5.00000000e-01 5.00000000e-01] [7.57251023e-01 1.00000000e+00 5.00000000e-01] [2.42748977e-01 1.00000000e+00 5.00000000e-01] [7.57251023e-01 5.00000000e-01 0.00000000e+00] [2.42748977e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[11.842911272858354, 1.813252318916381e-52, -2.112266160012937e-37], [5.581792212224638e-53, 20.432973770318252, -1.4694703467241248e-14], [4.762303036148439e-38, -7.80344993773369e-15, 10.994635629190032]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50]] stress = [-2.02430163e-16 -7.25908826e-43 -2.07396473e-13 -1.54164358e-28 -7.73375086e-52 -5.74321171e-67] energy per atom = 6.938893903907228e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0