element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 21:58:52 -483.363682 0.7581 BFGS: 1 21:58:52 -483.563111 0.5980 BFGS: 2 21:58:52 -483.703617 0.4544 BFGS: 3 21:58:52 -483.715025 0.4463 BFGS: 4 21:58:52 -483.776222 0.4229 BFGS: 5 21:58:52 -483.831495 0.4156 BFGS: 6 21:58:52 -483.885381 0.4145 BFGS: 7 21:58:52 -483.939124 0.4166 BFGS: 8 21:58:52 -483.993060 0.4205 BFGS: 9 21:58:52 -484.047247 0.4255 BFGS: 10 21:58:52 -484.101619 0.4311 BFGS: 11 21:58:52 -484.156039 0.4359 BFGS: 12 21:58:52 -484.210417 0.4407 BFGS: 13 21:58:52 -484.264594 0.4455 BFGS: 14 21:58:52 -484.318455 0.4504 BFGS: 15 21:58:52 -484.371940 0.4554 BFGS: 16 21:58:52 -484.424979 0.4604 BFGS: 17 21:58:52 -484.477493 0.4653 BFGS: 18 21:58:52 -484.529422 0.4701 BFGS: 19 21:58:52 -484.580686 0.4744 BFGS: 20 21:58:52 -484.631277 0.4784 BFGS: 21 21:58:52 -484.681118 0.4817 BFGS: 22 21:58:52 -484.730167 0.4847 BFGS: 23 21:58:52 -484.778418 0.4879 BFGS: 24 21:58:52 -484.825886 0.4910 BFGS: 25 21:58:52 -484.872539 0.4938 BFGS: 26 21:58:52 -484.918325 0.4953 BFGS: 27 21:58:52 -484.963141 0.4934 BFGS: 28 21:58:52 -485.006996 0.4905 BFGS: 29 21:58:52 -485.049854 0.4874 BFGS: 30 21:58:52 -485.091705 0.4841 BFGS: 31 21:58:52 -485.132535 0.4813 BFGS: 32 21:58:52 -485.172265 0.4779 BFGS: 33 21:58:52 -485.210930 0.4741 BFGS: 34 21:58:52 -485.248529 0.4697 BFGS: 35 21:58:52 -485.285057 0.4648 BFGS: 36 21:58:52 -485.320579 0.4602 BFGS: 37 21:58:52 -485.355075 0.4551 BFGS: 38 21:58:52 -485.388570 0.4495 BFGS: 39 21:58:52 -485.421086 0.4435 BFGS: 40 21:58:52 -485.452715 0.4380 BFGS: 41 21:58:52 -485.483384 0.4319 BFGS: 42 21:58:52 -485.513152 0.4253 BFGS: 43 21:58:52 -485.542072 0.4185 BFGS: 44 21:58:52 -485.570170 0.4111 BFGS: 45 21:58:52 -485.597463 0.4031 BFGS: 46 21:58:52 -485.624030 0.3954 BFGS: 47 21:58:52 -485.649885 0.3877 BFGS: 48 21:58:52 -485.675173 0.3819 BFGS: 49 21:58:52 -485.699796 0.3764 BFGS: 50 21:58:52 -485.723803 0.3706 BFGS: 51 21:58:52 -485.747224 0.3645 BFGS: 52 21:58:52 -485.770096 0.3580 BFGS: 53 21:58:52 -485.792452 0.3513 BFGS: 54 21:58:52 -485.814315 0.3446 BFGS: 55 21:58:52 -485.835670 0.3377 BFGS: 56 21:58:52 -485.856589 0.3311 BFGS: 57 21:58:52 -485.877097 0.3246 BFGS: 58 21:58:52 -485.897200 0.3182 BFGS: 59 21:58:52 -485.916958 0.3125 BFGS: 60 21:58:52 -485.936322 0.3070 BFGS: 61 21:58:52 -485.955315 0.3014 BFGS: 62 21:58:52 -485.973960 0.2958 BFGS: 63 21:58:52 -485.992276 0.2901 BFGS: 64 21:58:52 -486.010250 0.2840 BFGS: 65 21:58:52 -486.027895 0.2778 BFGS: 66 21:58:52 -486.045229 0.2716 BFGS: 67 21:58:52 -486.062293 0.2663 BFGS: 68 21:58:52 -486.079061 0.2610 BFGS: 69 21:58:52 -486.095571 0.2560 BFGS: 70 21:58:52 -486.111853 0.2514 BFGS: 71 21:58:52 -486.127917 0.2481 BFGS: 72 21:58:52 -486.143750 0.2449 BFGS: 73 21:58:53 -486.159418 0.2425 BFGS: 74 21:58:53 -486.174901 0.2404 BFGS: 75 21:58:53 -486.190212 0.2386 BFGS: 76 21:58:53 -486.205360 0.2369 BFGS: 77 21:58:53 -486.220353 0.2355 BFGS: 78 21:58:53 -486.235208 0.2347 BFGS: 79 21:58:53 -486.249896 0.2342 BFGS: 80 21:58:53 -486.264443 0.2350 BFGS: 81 21:58:53 -486.278843 0.2369 BFGS: 82 21:58:53 -486.293067 0.2392 BFGS: 83 21:58:53 -486.307160 0.2429 BFGS: 84 21:58:53 -486.321033 0.2466 BFGS: 85 21:58:53 -486.334722 0.2506 BFGS: 86 21:58:53 -486.348254 0.2548 BFGS: 87 21:58:53 -486.361644 0.2590 BFGS: 88 21:58:53 -486.374915 0.2633 BFGS: 89 21:58:53 -486.388070 0.2678 BFGS: 90 21:58:53 -486.401114 0.2724 BFGS: 91 21:58:53 -486.414047 0.2771 BFGS: 92 21:58:53 -486.426863 0.2818 BFGS: 93 21:58:53 -486.439552 0.2868 BFGS: 94 21:58:53 -486.452187 0.2927 BFGS: 95 21:58:53 -486.464681 0.2980 BFGS: 96 21:58:53 -486.477082 0.3032 BFGS: 97 21:58:53 -486.489409 0.3084 BFGS: 98 21:58:53 -486.501662 0.3137 BFGS: 99 21:58:53 -486.513833 0.3190 BFGS: 100 21:58:53 -486.525916 0.3244 BFGS: 101 21:58:53 -486.537915 0.3299 BFGS: 102 21:58:53 -486.549829 0.3353 BFGS: 103 21:58:53 -486.561661 0.3409 BFGS: 104 21:58:53 -486.573411 0.3465 BFGS: 105 21:58:53 -486.585092 0.3520 BFGS: 106 21:58:53 -486.596656 0.3566 BFGS: 107 21:58:53 -486.608216 0.3612 BFGS: 108 21:58:53 -486.619767 0.3658 BFGS: 109 21:58:53 -486.631296 0.3705 BFGS: 110 21:58:53 -486.642783 0.3751 BFGS: 111 21:58:53 -486.654238 0.3796 BFGS: 112 21:58:53 -486.665672 0.3849 BFGS: 113 21:58:53 -486.677044 0.3901 BFGS: 114 21:58:53 -486.688331 0.3950 BFGS: 115 21:58:53 -486.699560 0.3997 BFGS: 116 21:58:53 -486.710758 0.4041 BFGS: 117 21:58:53 -486.721904 0.4078 BFGS: 118 21:58:53 -486.733039 0.4113 BFGS: 119 21:58:53 -486.744158 0.4148 BFGS: 120 21:58:53 -486.755254 0.4184 BFGS: 121 21:58:53 -486.766384 0.4224 BFGS: 122 21:58:53 -486.777446 0.4266 BFGS: 123 21:58:53 -486.788420 0.4307 BFGS: 124 21:58:53 -486.799378 0.4361 BFGS: 125 21:58:53 -486.810272 0.4414 BFGS: 126 21:58:53 -486.821129 0.4466 BFGS: 127 21:58:53 -486.831942 0.4513 BFGS: 128 21:58:53 -486.842756 0.4559 BFGS: 129 21:58:53 -486.853571 0.4605 BFGS: 130 21:58:53 -486.864413 0.4654 BFGS: 131 21:58:53 -486.875262 0.4703 BFGS: 132 21:58:53 -486.886128 0.4751 BFGS: 133 21:58:53 -486.897020 0.4799 BFGS: 134 21:58:53 -486.907988 0.4855 BFGS: 135 21:58:53 -486.918879 0.4912 BFGS: 136 21:58:53 -486.929716 0.4969 BFGS: 137 21:58:53 -486.940498 0.5020 BFGS: 138 21:58:53 -486.951313 0.5071 BFGS: 139 21:58:53 -486.962177 0.5120 BFGS: 140 21:58:53 -486.973104 0.5169 BFGS: 141 21:58:54 -486.984099 0.5215 BFGS: 142 21:58:54 -486.995158 0.5247 BFGS: 143 21:58:54 -487.006451 0.5278 BFGS: 144 21:58:54 -487.017967 0.5306 BFGS: 145 21:58:54 -487.029671 0.5317 BFGS: 146 21:58:54 -487.041779 0.5325 BFGS: 147 21:58:54 -487.054272 0.5344 BFGS: 148 21:58:54 -487.067139 0.5401 BFGS: 149 21:58:54 -487.080377 0.5457 BFGS: 150 21:58:54 -487.093977 0.5510 BFGS: 151 21:58:54 -487.107891 0.5560 BFGS: 152 21:58:54 -487.122034 0.5609 BFGS: 153 21:58:54 -487.136437 0.5656 BFGS: 154 21:58:54 -487.151102 0.5700 BFGS: 155 21:58:54 -487.166022 0.5743 BFGS: 156 21:58:54 -487.181190 0.5783 BFGS: 157 21:58:54 -487.196598 0.5822 BFGS: 158 21:58:54 -487.212279 0.5857 BFGS: 159 21:58:54 -487.228059 0.5891 BFGS: 160 21:58:54 -487.243887 0.5921 BFGS: 161 21:58:54 -487.259729 0.5950 BFGS: 162 21:58:54 -487.275602 0.5978 BFGS: 163 21:58:54 -487.291512 0.6005 BFGS: 164 21:58:54 -487.307642 0.6031 BFGS: 165 21:58:54 -487.323977 0.6058 BFGS: 166 21:58:54 -487.340552 0.6083 BFGS: 167 21:58:54 -487.357361 0.6106 BFGS: 168 21:58:54 -487.374378 0.6127 BFGS: 169 21:58:54 -487.391544 0.6146 BFGS: 170 21:58:54 -487.408862 0.6164 BFGS: 171 21:58:54 -487.426336 0.6182 BFGS: 172 21:58:54 -487.443969 0.6198 BFGS: 173 21:58:54 -487.461763 0.6213 BFGS: 174 21:58:54 -487.479721 0.6227 BFGS: 175 21:58:54 -487.497841 0.6241 BFGS: 176 21:58:54 -487.516156 0.6254 BFGS: 177 21:58:54 -487.534722 0.6266 BFGS: 178 21:58:54 -487.553543 0.6278 BFGS: 179 21:58:54 -487.572695 0.6289 BFGS: 180 21:58:54 -487.592188 0.6299 BFGS: 181 21:58:54 -487.612000 0.6307 BFGS: 182 21:58:54 -487.632111 0.6313 BFGS: 183 21:58:54 -487.652505 0.6318 BFGS: 184 21:58:54 -487.673168 0.6322 BFGS: 185 21:58:54 -487.694085 0.6324 BFGS: 186 21:58:54 -487.715247 0.6325 BFGS: 187 21:58:54 -487.736642 0.6324 BFGS: 188 21:58:54 -487.758298 0.6323 BFGS: 189 21:58:54 -487.780223 0.6320 BFGS: 190 21:58:54 -487.802245 0.6315 BFGS: 191 21:58:54 -487.824076 0.6312 BFGS: 192 21:58:54 -487.845825 0.6309 BFGS: 193 21:58:54 -487.867619 0.6306 BFGS: 194 21:58:54 -487.889482 0.6302 BFGS: 195 21:58:54 -487.911428 0.6297 BFGS: 196 21:58:54 -487.933465 0.6292 BFGS: 197 21:58:54 -487.955601 0.6286 BFGS: 198 21:58:54 -487.977842 0.6279 BFGS: 199 21:58:54 -488.000193 0.6272 BFGS: 200 21:58:54 -488.022658 0.6264 BFGS: 201 21:58:54 -488.045248 0.6254 BFGS: 202 21:58:54 -488.067822 0.6244 BFGS: 203 21:58:54 -488.090406 0.6233 BFGS: 204 21:58:54 -488.113018 0.6222 BFGS: 205 21:58:54 -488.135676 0.6210 BFGS: 206 21:58:54 -488.158347 0.6198 BFGS: 207 21:58:54 -488.181049 0.6185 BFGS: 208 21:58:54 -488.203798 0.6171 BFGS: 209 21:58:54 -488.226543 0.6156 BFGS: 210 21:58:54 -488.249312 0.6142 BFGS: 211 21:58:54 -488.272305 0.6127 BFGS: 212 21:58:55 -488.295626 0.6110 BFGS: 213 21:58:55 -488.319242 0.6091 BFGS: 214 21:58:55 -488.343119 0.6070 BFGS: 215 21:58:55 -488.367231 0.6048 BFGS: 216 21:58:55 -488.391558 0.6025 BFGS: 217 21:58:55 -488.416085 0.6000 BFGS: 218 21:58:55 -488.440767 0.5974 BFGS: 219 21:58:55 -488.466018 0.5947 BFGS: 220 21:58:55 -488.492111 0.5915 BFGS: 221 21:58:55 -488.519084 0.5879 BFGS: 222 21:58:55 -488.546826 0.5838 BFGS: 223 21:58:55 -488.575174 0.5794 BFGS: 224 21:58:55 -488.604415 0.5745 BFGS: 225 21:58:55 -488.633982 0.5690 BFGS: 226 21:58:55 -488.663719 0.5631 BFGS: 227 21:58:55 -488.693611 0.5570 BFGS: 228 21:58:55 -488.723721 0.5505 BFGS: 229 21:58:55 -488.754014 0.5437 BFGS: 230 21:58:55 -488.784457 0.5365 BFGS: 231 21:58:55 -488.814990 0.5292 BFGS: 232 21:58:55 -488.846105 0.5214 BFGS: 233 21:58:55 -488.877582 0.5132 BFGS: 234 21:58:55 -488.909432 0.5045 BFGS: 235 21:58:55 -488.941530 0.4953 BFGS: 236 21:58:55 -488.973774 0.4857 BFGS: 237 21:58:55 -489.006133 0.4757 BFGS: 238 21:58:55 -489.038752 0.4651 BFGS: 239 21:58:55 -489.071489 0.4540 BFGS: 240 21:58:55 -489.104233 0.4424 BFGS: 241 21:58:55 -489.136891 0.4303 BFGS: 242 21:58:55 -489.169385 0.4176 BFGS: 243 21:58:55 -489.201588 0.4039 BFGS: 244 21:58:55 -489.233390 0.3898 BFGS: 245 21:58:55 -489.264831 0.3752 BFGS: 246 21:58:55 -489.296003 0.3598 BFGS: 247 21:58:55 -489.326970 0.3437 BFGS: 248 21:58:55 -489.357655 0.3270 BFGS: 249 21:58:55 -489.387918 0.3095 BFGS: 250 21:58:55 -489.417525 0.2915 BFGS: 251 21:58:55 -489.445911 0.2736 BFGS: 252 21:58:55 -489.473311 0.2553 BFGS: 253 21:58:55 -489.499901 0.2366 BFGS: 254 21:58:55 -489.525689 0.2270 BFGS: 255 21:58:55 -489.550566 0.2181 BFGS: 256 21:58:55 -489.574433 0.2085 BFGS: 257 21:58:55 -489.597188 0.1980 BFGS: 258 21:58:55 -489.618725 0.1865 BFGS: 259 21:58:55 -489.638930 0.1739 BFGS: 260 21:58:55 -489.657601 0.1599 BFGS: 261 21:58:55 -489.674543 0.1441 BFGS: 262 21:58:55 -489.689651 0.1258 BFGS: 263 21:58:55 -489.702747 0.1027 BFGS: 264 21:58:55 -489.712687 0.0803 BFGS: 265 21:58:55 -489.718787 0.0773 BFGS: 266 21:58:55 -489.728897 0.0633 BFGS: 267 21:58:55 -489.735841 0.0572 BFGS: 268 21:58:55 -489.741279 0.0490 BFGS: 269 21:58:55 -489.745406 0.0382 BFGS: 270 21:58:55 -489.748165 0.0251 BFGS: 271 21:58:55 -489.749398 0.0155 BFGS: 272 21:58:55 -489.749480 0.0132 BFGS: 273 21:58:55 -489.749569 0.0087 BFGS: 274 21:58:55 -489.749631 0.0036 BFGS: 275 21:58:55 -489.749653 0.0010 BFGS: 276 21:58:56 -489.749656 0.0007 BFGS: 277 21:58:56 -489.749656 0.0006 BFGS: 278 21:58:56 -489.749657 0.0004 BFGS: 279 21:58:56 -489.749657 0.0004 BFGS: 280 21:58:56 -489.749657 0.0003 BFGS: 281 21:58:56 -489.749657 0.0002 BFGS: 282 21:58:56 -489.749657 0.0001 BFGS: 283 21:58:56 -489.749657 0.0001 BFGS: 284 21:58:56 -489.749657 0.0001 BFGS: 285 21:58:56 -489.749657 0.0001 BFGS: 286 21:58:56 -489.749657 0.0000 BFGS: 287 21:58:56 -489.749657 0.0000 BFGS: 288 21:58:56 -489.749657 0.0000 BFGS: 289 21:58:56 -489.749657 0.0000 BFGS: 290 21:58:56 -489.749657 0.0000 BFGS: 291 21:58:56 -489.749657 0.0000 BFGS: 292 21:58:56 -489.749657 0.0000 BFGS: 293 21:58:56 -489.749657 0.0000 BFGS: 294 21:58:56 -489.749657 0.0000 BFGS: 295 21:58:56 -489.749657 0.0000 BFGS: 296 21:58:56 -489.749657 0.0000 Minimization converged after 296 steps. Maximum force component: 5.9395262598227624e-09 eV/Angstrom Maximum stress component: 2.0655322417089203e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37429746 0.93894854 0.34364076] [0.06105146 0.43534892 0.34364076] [0.56465108 0.62570254 0.34364076] [0.04096412 0.27228187 0.67697409] [0.72771813 0.76868225 0.67697409] [0.23131775 0.95903588 0.67697409] [0.70763079 0.6056152 0.01030743] [0.3943848 0.10201559 0.01030743] [0.89798441 0.29236921 0.01030743] [0.62570254 0.06105146 0.65635924] [0.93894854 0.56465108 0.65635924] [0.43534892 0.37429746 0.65635924] [0.29236921 0.3943848 0.98969257] [0.6056152 0.89798441 0.98969257] [0.10201559 0.70763079 0.98969257] [0.95903588 0.72771813 0.32302591] [0.27228187 0.23131775 0.32302591] [0.76868225 0.04096412 0.32302591] [0.6066045 0.1212453 0.22223154] [0.8787547 0.4853592 0.22223154] [0.5146408 0.3933955 0.22223154] [0.27327117 0.45457863 0.55556487] [0.54542137 0.81869254 0.55556487] [0.18130746 0.72672883 0.55556487] [0.93993783 0.78791196 0.8888982 ] [0.21208804 0.15202587 0.8888982 ] [0.84797413 0.06006217 0.8888982 ] [0.3933955 0.8787547 0.77776846] [0.1212453 0.5146408 0.77776846] [0.4853592 0.6066045 0.77776846] [0.06006217 0.21208804 0.1111018 ] [0.78791196 0.84797413 0.1111018 ] [0.15202587 0.93993783 0.1111018 ] [0.72672883 0.54542137 0.44443513] [0.45457863 0.18130746 0.44443513] [0.81869254 0.27327117 0.44443513] [0.45935706 0.084601 0.24775768] [0.915399 0.37475605 0.24775768] [0.62524395 0.54064294 0.24775768] [0.12602372 0.41793434 0.58109101] [0.58206566 0.70808939 0.58109101] [0.29191061 0.87397628 0.58109101] [0.79269039 0.75126767 0.91442434] [0.24873233 0.04142272 0.91442434] [0.95857728 0.20730961 0.91442434] [0.54064294 0.915399 0.75224232] [0.084601 0.62524395 0.75224232] [0.37475605 0.45935706 0.75224232] [0.20730961 0.24873233 0.08557566] [0.75126767 0.95857728 0.08557566] [0.04142272 0.79269039 0.08557566] [0.87397628 0.58206566 0.41890899] [0.41793434 0.29191061 0.41890899] [0.70808939 0.12602372 0.41890899]] cellpar = Cell([[11.959841149531675, -3.003278100018582e-11, -4.143523025096818e-17], [-5.979920574739836, 10.357526260735934, -3.5357958277065414e-17], [-2.5910596844612464e-17, 5.259356349022977e-16, 5.5747357714396575]]) forces = [[ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [ 3.93390374e-10 2.19532056e-09 5.93952626e-09] [-2.09789856e-09 -7.56974221e-10 5.93952626e-09] [ 1.70450819e-09 -1.43834634e-09 5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-3.93390374e-10 -2.19532056e-09 -5.93952626e-09] [ 2.09789856e-09 7.56974221e-10 -5.93952626e-09] [-1.70450819e-09 1.43834634e-09 -5.93952626e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [-2.13088214e-09 -6.97129149e-10 1.46450186e-09] [ 1.66917262e-09 -1.49683349e-09 1.46450186e-09] [ 4.61709518e-10 2.19396264e-09 1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 2.13088214e-09 6.97129149e-10 -1.46450186e-09] [-1.66917262e-09 1.49683349e-09 -1.46450186e-09] [-4.61709518e-10 -2.19396264e-09 -1.46450186e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [ 6.68077882e-10 -3.27917592e-09 -5.86650121e-09] [ 2.50581071e-09 2.21816038e-09 -5.86650121e-09] [-3.17388859e-09 1.06101554e-09 -5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09] [-6.68077882e-10 3.27917592e-09 5.86650121e-09] [-2.50581071e-09 -2.21816038e-09 5.86650121e-09] [ 3.17388859e-09 -1.06101554e-09 5.86650121e-09]] stress = [5.02013937e-11 5.02013937e-11 2.06553224e-10 1.28705534e-27 2.64845446e-27 3.42515387e-26] energy per atom = -9.069438099474516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0