element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP72_180_4k_gik Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.3663', '0.74930757', '0.62019243', '0.56290899', '0.59519098', '0.065450774', '0.065991815', '0.53834361', '0.18145292', '0.081814942', '0.63779502', '0.93361528', '0.073738267', '0.43168731', '0.1780454', '0.24295717', '0.43977424', '0.1636624', '0.11714026'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.06545077 0.47025979 0.73265848] [0.18145292 0.64310931 0.74848161] [0.93361528 0.29582026 0.74040493] [0.1780454 0.74635809 0.90962384] [0.37980757 0. 0. ] [0.56290899 0.12581798 0. ] [0.1636624 0.72388816 0.78380693]] spacegroup = 180 cell = [[17.3663, 0, 0], [-8.68315, 15.039656969742, 0], [0, 0, 13.0127]] ========================================= Step Time Energy fmax BFGS: 0 14:36:36 -597.021182 3.818250 BFGS: 1 14:36:36 -602.069898 1.553854 BFGS: 2 14:36:36 -602.764330 0.693201 BFGS: 3 14:36:36 -602.821859 0.210441 BFGS: 4 14:36:36 -602.833176 0.197659 BFGS: 5 14:36:36 -602.841424 0.204859 BFGS: 6 14:36:36 -602.865265 0.212061 BFGS: 7 14:36:36 -602.884993 0.207967 BFGS: 8 14:36:36 -602.905461 0.189846 BFGS: 9 14:36:36 -602.921687 0.166979 BFGS: 10 14:36:36 -602.935072 0.142035 BFGS: 11 14:36:36 -602.942824 0.139047 BFGS: 12 14:36:37 -602.947471 0.138295 BFGS: 13 14:36:37 -602.951957 0.136381 BFGS: 14 14:36:37 -602.959228 0.133781 BFGS: 15 14:36:37 -602.971430 0.144537 BFGS: 16 14:36:37 -602.983927 0.161589 BFGS: 17 14:36:37 -602.996742 0.147876 BFGS: 18 14:36:37 -603.009396 0.129526 BFGS: 19 14:36:37 -603.021507 0.129369 BFGS: 20 14:36:37 -603.032903 0.136606 BFGS: 21 14:36:37 -603.043479 0.137849 BFGS: 22 14:36:37 -603.053062 0.129760 BFGS: 23 14:36:37 -603.061273 0.108982 BFGS: 24 14:36:37 -603.067318 0.069292 BFGS: 25 14:36:37 -603.069305 0.035710 BFGS: 26 14:36:37 -603.070200 0.038658 BFGS: 27 14:36:37 -603.070695 0.041281 BFGS: 28 14:36:38 -603.071029 0.042475 BFGS: 29 14:36:38 -603.071543 0.043120 BFGS: 30 14:36:38 -603.072065 0.042603 BFGS: 31 14:36:38 -603.072449 0.041459 BFGS: 32 14:36:38 -603.072685 0.040831 BFGS: 33 14:36:38 -603.072912 0.040979 BFGS: 34 14:36:38 -603.073201 0.042113 BFGS: 35 14:36:38 -603.073537 0.044089 BFGS: 36 14:36:39 -603.073918 0.046202 BFGS: 37 14:36:39 -603.074450 0.048026 BFGS: 38 14:36:39 -603.075408 0.049351 BFGS: 39 14:36:39 -603.077191 0.049465 BFGS: 40 14:36:39 -603.078955 0.049120 BFGS: 41 14:36:39 -603.080833 0.059706 BFGS: 42 14:36:39 -603.082811 0.067928 BFGS: 43 14:36:39 -603.084869 0.074511 BFGS: 44 14:36:39 -603.086990 0.079917 BFGS: 45 14:36:40 -603.089163 0.084447 BFGS: 46 14:36:40 -603.091379 0.088303 BFGS: 47 14:36:40 -603.093631 0.091626 BFGS: 48 14:36:40 -603.095913 0.094526 BFGS: 49 14:36:40 -603.098220 0.097069 BFGS: 50 14:36:40 -603.100558 0.099165 BFGS: 51 14:36:40 -603.102919 0.100924 BFGS: 52 14:36:40 -603.105293 0.102373 BFGS: 53 14:36:40 -603.107673 0.103531 BFGS: 54 14:36:40 -603.110054 0.104420 BFGS: 55 14:36:41 -603.112434 0.105067 BFGS: 56 14:36:41 -603.114809 0.105492 BFGS: 57 14:36:41 -603.117177 0.105715 BFGS: 58 14:36:42 -603.119535 0.105753 BFGS: 59 14:36:42 -603.121883 0.105621 BFGS: 60 14:36:42 -603.124216 0.105333 BFGS: 61 14:36:42 -603.126534 0.104901 BFGS: 62 14:36:43 -603.128833 0.104336 BFGS: 63 14:36:43 -603.131120 0.103627 BFGS: 64 14:36:43 -603.133390 0.102780 BFGS: 65 14:36:44 -603.135636 0.101802 BFGS: 66 14:36:44 -603.137854 0.100701 BFGS: 67 14:36:44 -603.140042 0.099485 BFGS: 68 14:36:44 -603.142199 0.098162 BFGS: 69 14:36:44 -603.144322 0.096740 BFGS: 70 14:36:44 -603.146414 0.095225 BFGS: 71 14:36:44 -603.148455 0.093690 BFGS: 72 14:36:45 -603.150459 0.092132 BFGS: 73 14:36:45 -603.152426 0.090550 BFGS: 74 14:36:45 -603.154357 0.088945 BFGS: 75 14:36:45 -603.156254 0.087317 BFGS: 76 14:36:45 -603.158114 0.085667 BFGS: 77 14:36:45 -603.159937 0.083996 BFGS: 78 14:36:45 -603.161724 0.082304 BFGS: 79 14:36:45 -603.163474 0.080592 BFGS: 80 14:36:45 -603.165186 0.078862 BFGS: 81 14:36:46 -603.166863 0.077114 BFGS: 82 14:36:46 -603.168498 0.075362 BFGS: 83 14:36:46 -603.170095 0.073616 BFGS: 84 14:36:46 -603.171656 0.071880 BFGS: 85 14:36:46 -603.173181 0.070176 BFGS: 86 14:36:46 -603.174672 0.068515 BFGS: 87 14:36:46 -603.176126 0.066883 BFGS: 88 14:36:46 -603.177549 0.065304 BFGS: 89 14:36:46 -603.178943 0.063777 BFGS: 90 14:36:46 -603.180308 0.062297 BFGS: 91 14:36:46 -603.181647 0.060854 BFGS: 92 14:36:46 -603.182958 0.059444 BFGS: 93 14:36:47 -603.184243 0.058062 BFGS: 94 14:36:47 -603.185501 0.056706 BFGS: 95 14:36:47 -603.186733 0.055372 BFGS: 96 14:36:47 -603.187939 0.054058 BFGS: 97 14:36:47 -603.189119 0.052763 BFGS: 98 14:36:47 -603.190274 0.051486 BFGS: 99 14:36:47 -603.191403 0.050224 BFGS: 100 14:36:47 -603.192512 0.049002 BFGS: 101 14:36:47 -603.193597 0.047849 BFGS: 102 14:36:47 -603.194663 0.046761 BFGS: 103 14:36:48 -603.195713 0.045732 BFGS: 104 14:36:48 -603.196750 0.044756 BFGS: 105 14:36:48 -603.197775 0.043830 BFGS: 106 14:36:48 -603.198789 0.042955 BFGS: 107 14:36:48 -603.199795 0.042133 BFGS: 108 14:36:48 -603.200795 0.041368 BFGS: 109 14:36:48 -603.201789 0.040655 BFGS: 110 14:36:48 -603.202778 0.039988 BFGS: 111 14:36:48 -603.203761 0.039362 BFGS: 112 14:36:48 -603.204741 0.038773 BFGS: 113 14:36:48 -603.205716 0.038218 BFGS: 114 14:36:49 -603.206687 0.037693 BFGS: 115 14:36:49 -603.207655 0.037197 BFGS: 116 14:36:49 -603.208619 0.036726 BFGS: 117 14:36:49 -603.209579 0.036279 BFGS: 118 14:36:49 -603.210537 0.035853 BFGS: 119 14:36:49 -603.211491 0.035448 BFGS: 120 14:36:49 -603.212443 0.035061 BFGS: 121 14:36:49 -603.213392 0.034691 BFGS: 122 14:36:49 -603.214338 0.034338 BFGS: 123 14:36:50 -603.215281 0.033999 BFGS: 124 14:36:50 -603.216222 0.033674 BFGS: 125 14:36:51 -603.217160 0.033362 BFGS: 126 14:36:51 -603.218095 0.033062 BFGS: 127 14:36:52 -603.219028 0.032772 BFGS: 128 14:36:52 -603.219959 0.032494 BFGS: 129 14:36:53 -603.220888 0.032224 BFGS: 130 14:36:53 -603.221814 0.031964 BFGS: 131 14:36:54 -603.222737 0.031712 BFGS: 132 14:36:54 -603.223659 0.031468 BFGS: 133 14:36:54 -603.224578 0.031232 BFGS: 134 14:36:55 -603.225495 0.031002 BFGS: 135 14:36:55 -603.226410 0.030778 BFGS: 136 14:36:55 -603.227322 0.030560 BFGS: 137 14:36:55 -603.228232 0.030348 BFGS: 138 14:36:55 -603.229140 0.030141 BFGS: 139 14:36:55 -603.230046 0.029939 BFGS: 140 14:36:56 -603.230950 0.029741 BFGS: 141 14:36:56 -603.231851 0.029547 BFGS: 142 14:36:56 -603.232750 0.029357 BFGS: 143 14:36:56 -603.233647 0.029171 BFGS: 144 14:36:56 -603.234542 0.028988 BFGS: 145 14:36:56 -603.235435 0.028809 BFGS: 146 14:36:56 -603.236325 0.028632 BFGS: 147 14:36:57 -603.237213 0.028458 BFGS: 148 14:36:57 -603.238099 0.028287 BFGS: 149 14:36:57 -603.238982 0.028118 BFGS: 150 14:36:57 -603.239864 0.027951 BFGS: 151 14:36:57 -603.240743 0.027786 BFGS: 152 14:36:57 -603.241620 0.027623 BFGS: 153 14:36:57 -603.242494 0.027462 BFGS: 154 14:36:57 -603.243367 0.027302 BFGS: 155 14:36:57 -603.244237 0.027144 BFGS: 156 14:36:57 -603.245104 0.026988 BFGS: 157 14:36:57 -603.245970 0.026832 BFGS: 158 14:36:58 -603.246833 0.026678 BFGS: 159 14:36:58 -603.247693 0.026525 BFGS: 160 14:36:58 -603.248552 0.026373 BFGS: 161 14:36:58 -603.249408 0.026222 BFGS: 162 14:36:58 -603.250261 0.026072 BFGS: 163 14:36:58 -603.251111 0.025862 BFGS: 164 14:36:58 -603.251956 0.025662 BFGS: 165 14:36:58 -603.252796 0.025470 BFGS: 166 14:36:58 -603.253630 0.025275 BFGS: 167 14:36:58 -603.254457 0.025074 BFGS: 168 14:36:58 -603.255277 0.024866 BFGS: 169 14:36:58 -603.256090 0.024653 BFGS: 170 14:36:59 -603.256896 0.024435 BFGS: 171 14:36:59 -603.257696 0.024211 BFGS: 172 14:36:59 -603.258487 0.023984 BFGS: 173 14:36:59 -603.259272 0.023752 BFGS: 174 14:36:59 -603.260050 0.023517 BFGS: 175 14:36:59 -603.260820 0.023278 BFGS: 176 14:36:59 -603.261583 0.023037 BFGS: 177 14:36:59 -603.262338 0.022792 BFGS: 178 14:37:00 -603.263086 0.022545 BFGS: 179 14:37:00 -603.263827 0.022295 BFGS: 180 14:37:00 -603.264560 0.022043 BFGS: 181 14:37:00 -603.265286 0.021789 BFGS: 182 14:37:00 -603.266004 0.021533 BFGS: 183 14:37:00 -603.266715 0.021274 BFGS: 184 14:37:00 -603.267418 0.021014 BFGS: 185 14:37:00 -603.268113 0.020753 BFGS: 186 14:37:00 -603.268801 0.020489 BFGS: 187 14:37:00 -603.269481 0.020225 BFGS: 188 14:37:00 -603.270154 0.019958 BFGS: 189 14:37:00 -603.270819 0.019691 BFGS: 190 14:37:00 -603.271476 0.019422 BFGS: 191 14:37:00 -603.272125 0.019152 BFGS: 192 14:37:01 -603.272767 0.018881 BFGS: 193 14:37:01 -603.273400 0.018609 BFGS: 194 14:37:01 -603.274026 0.018336 BFGS: 195 14:37:01 -603.274644 0.018062 BFGS: 196 14:37:01 -603.275254 0.017788 BFGS: 197 14:37:01 -603.275856 0.017512 BFGS: 198 14:37:01 -603.276448 0.017236 BFGS: 199 14:37:01 -603.277030 0.017007 BFGS: 200 14:37:01 -603.277598 0.016776 BFGS: 201 14:37:01 -603.278153 0.016539 BFGS: 202 14:37:01 -603.278693 0.016285 BFGS: 203 14:37:02 -603.279218 0.016018 BFGS: 204 14:37:02 -603.279728 0.015729 BFGS: 205 14:37:02 -603.280220 0.015420 BFGS: 206 14:37:02 -603.280694 0.015083 BFGS: 207 14:37:02 -603.281148 0.014718 BFGS: 208 14:37:02 -603.281584 0.014329 BFGS: 209 14:37:03 -603.282000 0.013918 BFGS: 210 14:37:03 -603.282398 0.013487 BFGS: 211 14:37:03 -603.282777 0.013037 BFGS: 212 14:37:03 -603.283139 0.012582 BFGS: 213 14:37:04 -603.283483 0.012121 BFGS: 214 14:37:04 -603.283811 0.011654 BFGS: 215 14:37:04 -603.284121 0.011178 BFGS: 216 14:37:04 -603.284415 0.010692 BFGS: 217 14:37:05 -603.284690 0.010195 BFGS: 218 14:37:05 -603.284949 0.009687 BFGS: 219 14:37:05 -603.285190 0.009166 BFGS: 220 14:37:06 -603.285413 0.008634 BFGS: 221 14:37:06 -603.285619 0.008089 BFGS: 222 14:37:06 -603.285809 0.007532 BFGS: 223 14:37:07 -603.285981 0.006966 BFGS: 224 14:37:07 -603.286138 0.006389 BFGS: 225 14:37:07 -603.286277 0.005801 BFGS: 226 14:37:08 -603.286401 0.005205 BFGS: 227 14:37:08 -603.286509 0.004603 BFGS: 228 14:37:08 -603.286601 0.003995 BFGS: 229 14:37:08 -603.286676 0.003380 BFGS: 230 14:37:09 -603.286736 0.002754 BFGS: 231 14:37:09 -603.286779 0.002116 BFGS: 232 14:37:09 -603.286806 0.001586 BFGS: 233 14:37:09 -603.286817 0.001151 BFGS: 234 14:37:09 -603.286818 0.001040 BFGS: 235 14:37:10 -603.286820 0.000794 BFGS: 236 14:37:10 -603.286823 0.000846 BFGS: 237 14:37:10 -603.286825 0.000699 BFGS: 238 14:37:10 -603.286826 0.000486 BFGS: 239 14:37:10 -603.286826 0.000320 BFGS: 240 14:37:11 -603.286826 0.000227 BFGS: 241 14:37:11 -603.286826 0.000201 BFGS: 242 14:37:11 -603.286826 0.000191 BFGS: 243 14:37:11 -603.286826 0.000181 BFGS: 244 14:37:11 -603.286826 0.000159 BFGS: 245 14:37:12 -603.286826 0.000118 BFGS: 246 14:37:12 -603.286826 0.000068 BFGS: 247 14:37:12 -603.286826 0.000042 BFGS: 248 14:37:12 -603.286826 0.000015 BFGS: 249 14:37:12 -603.286826 0.000005 BFGS: 250 14:37:13 -603.286826 0.000002 BFGS: 251 14:37:13 -603.286826 0.000001 BFGS: 252 14:37:13 -603.286826 0.000000 BFGS: 253 14:37:13 -603.286826 0.000000 BFGS: 254 14:37:13 -603.286826 0.000000 BFGS: 255 14:37:14 -603.286826 0.000000 Minimization converged after 255 steps. Maximum force component: 2.124674041217351e-09 eV/Angstrom Maximum stress component: 1.4054469861648825e-11 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 = [[6.91033212e-02 4.68994794e-01 7.18308335e-01] [5.31005206e-01 6.00108527e-01 3.84975002e-01] [3.99891473e-01 9.30896679e-01 5.16416686e-02] [9.30896679e-01 5.31005206e-01 7.18308335e-01] [4.68994794e-01 3.99891473e-01 3.84975002e-01] [6.00108527e-01 6.91033212e-02 5.16416686e-02] [4.68994794e-01 6.91033212e-02 9.48358331e-01] [6.00108527e-01 5.31005206e-01 2.81691665e-01] [9.30896679e-01 3.99891473e-01 6.15024998e-01] [5.31005206e-01 9.30896679e-01 9.48358331e-01] [3.99891473e-01 4.68994794e-01 2.81691665e-01] [6.91033212e-02 6.00108527e-01 6.15024998e-01] [1.86628412e-01 6.48294535e-01 7.38967621e-01] [3.51705465e-01 5.38333878e-01 4.05634288e-01] [4.61666122e-01 8.13371588e-01 7.23009548e-02] [8.13371588e-01 3.51705465e-01 7.38967621e-01] [6.48294535e-01 4.61666122e-01 4.05634288e-01] [5.38333878e-01 1.86628412e-01 7.23009548e-02] [6.48294535e-01 1.86628412e-01 9.27699045e-01] [5.38333878e-01 3.51705465e-01 2.61032379e-01] [8.13371588e-01 4.61666122e-01 5.94365712e-01] [3.51705465e-01 8.13371588e-01 9.27699045e-01] [4.61666122e-01 6.48294535e-01 2.61032379e-01] [1.86628412e-01 5.38333878e-01 5.94365712e-01] [9.30276988e-01 2.91037962e-01 7.33007515e-01] [7.08962038e-01 6.39239026e-01 3.99674181e-01] [3.60760974e-01 6.97230117e-02 6.63408481e-02] [6.97230117e-02 7.08962038e-01 7.33007515e-01] [2.91037962e-01 3.60760974e-01 3.99674181e-01] [6.39239026e-01 9.30276988e-01 6.63408481e-02] [2.91037962e-01 9.30276988e-01 9.33659152e-01] [6.39239026e-01 7.08962038e-01 2.66992485e-01] [6.97230117e-02 3.60760974e-01 6.00325819e-01] [7.08962038e-01 6.97230117e-02 9.33659152e-01] [3.60760974e-01 2.91037962e-01 2.66992485e-01] [9.30276988e-01 6.39239026e-01 6.00325819e-01] [1.69942603e-01 7.38015052e-01 8.89519103e-01] [2.61984948e-01 4.31927552e-01 5.56185770e-01] [5.68072448e-01 8.30057397e-01 2.22852436e-01] [8.30057397e-01 2.61984948e-01 8.89519103e-01] [7.38015052e-01 5.68072448e-01 5.56185770e-01] [4.31927552e-01 1.69942603e-01 2.22852436e-01] [7.38015052e-01 1.69942603e-01 7.77147564e-01] [4.31927552e-01 2.61984948e-01 1.10480897e-01] [8.30057397e-01 5.68072448e-01 4.43814230e-01] [2.61984948e-01 8.30057397e-01 7.77147564e-01] [5.68072448e-01 7.38015052e-01 1.10480897e-01] [1.69942603e-01 4.31927552e-01 4.43814230e-01] [3.72559108e-01 5.90557631e-17 1.00000000e+00] [1.00000000e+00 3.72559108e-01 6.66666667e-01] [6.27440892e-01 6.27440892e-01 3.33333333e-01] [6.27440892e-01 5.90557631e-17 1.00000000e+00] [7.47997483e-16 6.27440892e-01 6.66666667e-01] [3.72559108e-01 3.72559108e-01 3.33333333e-01] [5.66861045e-01 1.33722089e-01 1.00000000e+00] [8.66277911e-01 4.33138955e-01 6.66666667e-01] [5.66861045e-01 4.33138955e-01 3.33333333e-01] [4.33138955e-01 8.66277911e-01 1.00000000e+00] [1.33722089e-01 5.66861045e-01 6.66666667e-01] [4.33138955e-01 5.66861045e-01 3.33333333e-01] [1.64081158e-01 7.24877313e-01 7.76930983e-01] [2.75122687e-01 4.39203845e-01 4.43597650e-01] [5.60796155e-01 8.35918842e-01 1.10264316e-01] [8.35918842e-01 2.75122687e-01 7.76930983e-01] [7.24877313e-01 5.60796155e-01 4.43597650e-01] [4.39203845e-01 1.64081158e-01 1.10264316e-01] [7.24877313e-01 1.64081158e-01 8.89735684e-01] [4.39203845e-01 2.75122687e-01 2.23069017e-01] [8.35918842e-01 5.60796155e-01 5.56402350e-01] [2.75122687e-01 8.35918842e-01 8.89735684e-01] [5.60796155e-01 7.24877313e-01 2.23069017e-01] [1.64081158e-01 4.39203845e-01 5.56402350e-01]] cellpar = Cell([[16.623716204225744, 2.4243639209308116e-17, 4.195345975398721e-38], [-8.311858102112872, 14.396560538162378, -3.455898395306459e-38], [7.063844124973419e-37, -2.8352241904099867e-37, 14.917614511037238]]) forces = [[ 1.06846149e-09 -2.01907281e-10 -2.96836208e-10] [-3.59373909e-10 1.02626843e-09 -2.96836208e-10] [-7.09087578e-10 -8.24361150e-10 -2.96836208e-10] [-1.06846149e-09 2.01907281e-10 -2.96836208e-10] [ 3.59373909e-10 -1.02626843e-09 -2.96836208e-10] [ 7.09087578e-10 8.24361150e-10 -2.96836208e-10] [-7.09087578e-10 8.24361150e-10 2.96836208e-10] [ 1.06846149e-09 2.01907281e-10 2.96836208e-10] [-3.59373909e-10 -1.02626843e-09 2.96836208e-10] [ 7.09087578e-10 -8.24361150e-10 2.96836208e-10] [-1.06846149e-09 -2.01907281e-10 2.96836208e-10] [ 3.59373909e-10 1.02626843e-09 2.96836208e-10] [ 3.07035613e-10 -1.50759699e-09 -9.39311145e-10] [ 1.15209949e-09 1.01969914e-09 -9.39311145e-10] [-1.45913510e-09 4.87897857e-10 -9.39311145e-10] [-3.07035613e-10 1.50759699e-09 -9.39311145e-10] [-1.15209949e-09 -1.01969914e-09 -9.39311145e-10] [ 1.45913510e-09 -4.87897857e-10 -9.39311145e-10] [-1.45913510e-09 -4.87897857e-10 9.39311145e-10] [ 3.07035613e-10 1.50759699e-09 9.39311145e-10] [ 1.15209949e-09 -1.01969914e-09 9.39311145e-10] [ 1.45913510e-09 4.87897857e-10 9.39311145e-10] [-3.07035613e-10 -1.50759699e-09 9.39311145e-10] [-1.15209949e-09 1.01969914e-09 9.39311145e-10] [-8.66182167e-10 1.08966907e-10 1.45446888e-10] [ 3.38722974e-10 -8.04619214e-10 1.45446888e-10] [ 5.27459193e-10 6.95652307e-10 1.45446888e-10] [ 8.66182167e-10 -1.08966907e-10 1.45446888e-10] [-3.38722974e-10 8.04619214e-10 1.45446888e-10] [-5.27459193e-10 -6.95652307e-10 1.45446888e-10] [ 5.27459193e-10 -6.95652307e-10 -1.45446888e-10] [-8.66182167e-10 -1.08966907e-10 -1.45446888e-10] [ 3.38722974e-10 8.04619214e-10 -1.45446888e-10] [-5.27459193e-10 6.95652307e-10 -1.45446888e-10] [ 8.66182167e-10 1.08966907e-10 -1.45446888e-10] [-3.38722974e-10 -8.04619214e-10 -1.45446888e-10] [-1.34618471e-09 -6.52160338e-11 -4.37623298e-10] [ 7.29571099e-10 -1.13322214e-09 -4.37623298e-10] [ 6.16613615e-10 1.19843818e-09 -4.37623298e-10] [ 1.34618471e-09 6.52160338e-11 -4.37623298e-10] [-7.29571099e-10 1.13322214e-09 -4.37623298e-10] [-6.16613615e-10 -1.19843818e-09 -4.37623298e-10] [ 6.16613615e-10 -1.19843818e-09 4.37623298e-10] [-1.34618471e-09 6.52160338e-11 4.37623298e-10] [ 7.29571099e-10 1.13322214e-09 4.37623298e-10] [-6.16613615e-10 1.19843818e-09 4.37623298e-10] [ 1.34618471e-09 -6.52160338e-11 4.37623298e-10] [-7.29571099e-10 -1.13322214e-09 4.37623298e-10] [-7.32771999e-10 -1.06108630e-27 -1.84930494e-48] [ 3.66385999e-10 -6.34599166e-10 -1.56905638e-29] [ 3.66385999e-10 6.34599166e-10 7.84528192e-30] [ 7.32771999e-10 1.05351505e-27 1.84930494e-48] [-3.66385999e-10 6.34599166e-10 -1.02969325e-29] [-3.66385999e-10 -6.34599166e-10 -7.84528192e-30] [-4.37501521e-26 9.17796628e-10 -1.56905638e-29] [-7.94835195e-10 -4.58898314e-10 7.35495180e-30] [ 7.94835195e-10 -4.58898314e-10 1.56905638e-29] [ 4.37501521e-26 -9.17796628e-10 8.65883692e-49] [ 7.94835195e-10 4.58898314e-10 6.86462168e-30] [-7.94835195e-10 4.58898314e-10 -2.43887638e-48] [ 1.80191247e-10 2.12467404e-09 1.38264514e-09] [-1.93011732e-09 -9.06286823e-10 1.38264514e-09] [ 1.74992607e-09 -1.21838722e-09 1.38264514e-09] [-1.80191247e-10 -2.12467404e-09 1.38264514e-09] [ 1.93011732e-09 9.06286823e-10 1.38264514e-09] [-1.74992607e-09 1.21838722e-09 1.38264514e-09] [ 1.74992607e-09 1.21838722e-09 -1.38264514e-09] [ 1.80191247e-10 -2.12467404e-09 -1.38264514e-09] [-1.93011732e-09 9.06286823e-10 -1.38264514e-09] [-1.74992607e-09 -1.21838722e-09 -1.38264514e-09] [-1.80191247e-10 2.12467404e-09 -1.38264514e-09] [ 1.93011732e-09 -9.06286823e-10 -1.38264514e-09]] stress = [-1.40544699e-11 -1.40544699e-11 -6.17727564e-13 1.22439360e-33 2.12071192e-33 -1.57619827e-27] energy per atom = -8.378983700614473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0