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 10:21:06 -597.021182 3.818250 BFGS: 1 10:21:06 -602.069898 1.553854 BFGS: 2 10:21:06 -602.764330 0.693201 BFGS: 3 10:21:06 -602.821859 0.210441 BFGS: 4 10:21:06 -602.833176 0.197659 BFGS: 5 10:21:06 -602.841424 0.204859 BFGS: 6 10:21:07 -602.865265 0.212061 BFGS: 7 10:21:07 -602.884993 0.207967 BFGS: 8 10:21:07 -602.905461 0.189846 BFGS: 9 10:21:07 -602.921687 0.166979 BFGS: 10 10:21:08 -602.935072 0.142035 BFGS: 11 10:21:08 -602.942824 0.139047 BFGS: 12 10:21:08 -602.947471 0.138295 BFGS: 13 10:21:08 -602.951957 0.136381 BFGS: 14 10:21:09 -602.959228 0.133781 BFGS: 15 10:21:09 -602.971430 0.144537 BFGS: 16 10:21:09 -602.983927 0.161589 BFGS: 17 10:21:09 -602.996742 0.147876 BFGS: 18 10:21:10 -603.009396 0.129526 BFGS: 19 10:21:10 -603.021507 0.129369 BFGS: 20 10:21:10 -603.032903 0.136606 BFGS: 21 10:21:10 -603.043479 0.137849 BFGS: 22 10:21:10 -603.053062 0.129760 BFGS: 23 10:21:11 -603.061273 0.108982 BFGS: 24 10:21:11 -603.067318 0.069292 BFGS: 25 10:21:11 -603.069305 0.035710 BFGS: 26 10:21:11 -603.070200 0.038658 BFGS: 27 10:21:12 -603.070695 0.041281 BFGS: 28 10:21:12 -603.071029 0.042475 BFGS: 29 10:21:12 -603.071543 0.043120 BFGS: 30 10:21:12 -603.072065 0.042603 BFGS: 31 10:21:13 -603.072449 0.041459 BFGS: 32 10:21:13 -603.072685 0.040831 BFGS: 33 10:21:13 -603.072912 0.040979 BFGS: 34 10:21:13 -603.073201 0.042113 BFGS: 35 10:21:13 -603.073537 0.044089 BFGS: 36 10:21:14 -603.073918 0.046202 BFGS: 37 10:21:14 -603.074450 0.048026 BFGS: 38 10:21:14 -603.075408 0.049351 BFGS: 39 10:21:14 -603.077191 0.049465 BFGS: 40 10:21:15 -603.078955 0.049120 BFGS: 41 10:21:15 -603.080833 0.059706 BFGS: 42 10:21:15 -603.082811 0.067928 BFGS: 43 10:21:15 -603.084869 0.074511 BFGS: 44 10:21:16 -603.086990 0.079917 BFGS: 45 10:21:16 -603.089163 0.084447 BFGS: 46 10:21:16 -603.091379 0.088303 BFGS: 47 10:21:16 -603.093631 0.091626 BFGS: 48 10:21:17 -603.095913 0.094526 BFGS: 49 10:21:17 -603.098220 0.097069 BFGS: 50 10:21:17 -603.100558 0.099165 BFGS: 51 10:21:18 -603.102919 0.100924 BFGS: 52 10:21:18 -603.105293 0.102373 BFGS: 53 10:21:18 -603.107673 0.103531 BFGS: 54 10:21:18 -603.110054 0.104420 BFGS: 55 10:21:18 -603.112434 0.105067 BFGS: 56 10:21:19 -603.114809 0.105492 BFGS: 57 10:21:19 -603.117177 0.105715 BFGS: 58 10:21:19 -603.119535 0.105753 BFGS: 59 10:21:19 -603.121883 0.105621 BFGS: 60 10:21:20 -603.124216 0.105333 BFGS: 61 10:21:20 -603.126534 0.104901 BFGS: 62 10:21:20 -603.128833 0.104336 BFGS: 63 10:21:20 -603.131120 0.103627 BFGS: 64 10:21:21 -603.133390 0.102780 BFGS: 65 10:21:21 -603.135636 0.101802 BFGS: 66 10:21:21 -603.137854 0.100701 BFGS: 67 10:21:21 -603.140042 0.099485 BFGS: 68 10:21:22 -603.142199 0.098162 BFGS: 69 10:21:22 -603.144322 0.096740 BFGS: 70 10:21:22 -603.146414 0.095225 BFGS: 71 10:21:22 -603.148455 0.093690 BFGS: 72 10:21:23 -603.150459 0.092132 BFGS: 73 10:21:23 -603.152426 0.090550 BFGS: 74 10:21:23 -603.154357 0.088945 BFGS: 75 10:21:23 -603.156254 0.087317 BFGS: 76 10:21:24 -603.158114 0.085667 BFGS: 77 10:21:24 -603.159937 0.083996 BFGS: 78 10:21:24 -603.161724 0.082304 BFGS: 79 10:21:24 -603.163474 0.080592 BFGS: 80 10:21:25 -603.165186 0.078862 BFGS: 81 10:21:25 -603.166863 0.077114 BFGS: 82 10:21:25 -603.168498 0.075362 BFGS: 83 10:21:25 -603.170095 0.073616 BFGS: 84 10:21:26 -603.171656 0.071880 BFGS: 85 10:21:26 -603.173181 0.070176 BFGS: 86 10:21:26 -603.174672 0.068515 BFGS: 87 10:21:26 -603.176126 0.066883 BFGS: 88 10:21:27 -603.177549 0.065304 BFGS: 89 10:21:27 -603.178943 0.063777 BFGS: 90 10:21:27 -603.180308 0.062297 BFGS: 91 10:21:27 -603.181647 0.060854 BFGS: 92 10:21:27 -603.182958 0.059444 BFGS: 93 10:21:28 -603.184243 0.058062 BFGS: 94 10:21:28 -603.185501 0.056706 BFGS: 95 10:21:28 -603.186733 0.055372 BFGS: 96 10:21:28 -603.187939 0.054058 BFGS: 97 10:21:29 -603.189119 0.052763 BFGS: 98 10:21:29 -603.190274 0.051486 BFGS: 99 10:21:29 -603.191403 0.050224 BFGS: 100 10:21:29 -603.192512 0.049002 BFGS: 101 10:21:30 -603.193597 0.047849 BFGS: 102 10:21:30 -603.194663 0.046761 BFGS: 103 10:21:30 -603.195713 0.045732 BFGS: 104 10:21:30 -603.196750 0.044756 BFGS: 105 10:21:30 -603.197775 0.043830 BFGS: 106 10:21:31 -603.198789 0.042955 BFGS: 107 10:21:31 -603.199795 0.042133 BFGS: 108 10:21:31 -603.200795 0.041368 BFGS: 109 10:21:31 -603.201789 0.040655 BFGS: 110 10:21:32 -603.202778 0.039988 BFGS: 111 10:21:32 -603.203761 0.039362 BFGS: 112 10:21:32 -603.204741 0.038773 BFGS: 113 10:21:32 -603.205716 0.038218 BFGS: 114 10:21:32 -603.206687 0.037693 BFGS: 115 10:21:33 -603.207655 0.037197 BFGS: 116 10:21:33 -603.208619 0.036726 BFGS: 117 10:21:33 -603.209579 0.036279 BFGS: 118 10:21:33 -603.210537 0.035853 BFGS: 119 10:21:34 -603.211491 0.035448 BFGS: 120 10:21:34 -603.212443 0.035061 BFGS: 121 10:21:34 -603.213392 0.034691 BFGS: 122 10:21:34 -603.214338 0.034338 BFGS: 123 10:21:35 -603.215281 0.033999 BFGS: 124 10:21:35 -603.216222 0.033674 BFGS: 125 10:21:35 -603.217160 0.033362 BFGS: 126 10:21:35 -603.218095 0.033062 BFGS: 127 10:21:36 -603.219028 0.032772 BFGS: 128 10:21:36 -603.219959 0.032494 BFGS: 129 10:21:36 -603.220888 0.032224 BFGS: 130 10:21:36 -603.221814 0.031964 BFGS: 131 10:21:36 -603.222737 0.031712 BFGS: 132 10:21:37 -603.223659 0.031468 BFGS: 133 10:21:37 -603.224578 0.031232 BFGS: 134 10:21:37 -603.225495 0.031002 BFGS: 135 10:21:37 -603.226410 0.030778 BFGS: 136 10:21:38 -603.227322 0.030560 BFGS: 137 10:21:38 -603.228232 0.030348 BFGS: 138 10:21:38 -603.229140 0.030141 BFGS: 139 10:21:38 -603.230046 0.029939 BFGS: 140 10:21:38 -603.230950 0.029741 BFGS: 141 10:21:39 -603.231851 0.029547 BFGS: 142 10:21:39 -603.232750 0.029357 BFGS: 143 10:21:39 -603.233647 0.029171 BFGS: 144 10:21:39 -603.234542 0.028988 BFGS: 145 10:21:40 -603.235435 0.028809 BFGS: 146 10:21:40 -603.236325 0.028632 BFGS: 147 10:21:40 -603.237213 0.028458 BFGS: 148 10:21:40 -603.238099 0.028287 BFGS: 149 10:21:40 -603.238982 0.028118 BFGS: 150 10:21:41 -603.239864 0.027951 BFGS: 151 10:21:41 -603.240743 0.027786 BFGS: 152 10:21:41 -603.241620 0.027623 BFGS: 153 10:21:41 -603.242494 0.027462 BFGS: 154 10:21:41 -603.243367 0.027302 BFGS: 155 10:21:42 -603.244237 0.027144 BFGS: 156 10:21:42 -603.245104 0.026988 BFGS: 157 10:21:42 -603.245970 0.026832 BFGS: 158 10:21:42 -603.246833 0.026678 BFGS: 159 10:21:42 -603.247693 0.026525 BFGS: 160 10:21:43 -603.248552 0.026373 BFGS: 161 10:21:43 -603.249408 0.026222 BFGS: 162 10:21:43 -603.250261 0.026072 BFGS: 163 10:21:43 -603.251111 0.025862 BFGS: 164 10:21:43 -603.251956 0.025662 BFGS: 165 10:21:44 -603.252796 0.025470 BFGS: 166 10:21:44 -603.253630 0.025275 BFGS: 167 10:21:44 -603.254457 0.025074 BFGS: 168 10:21:44 -603.255277 0.024866 BFGS: 169 10:21:45 -603.256090 0.024653 BFGS: 170 10:21:45 -603.256896 0.024435 BFGS: 171 10:21:45 -603.257696 0.024211 BFGS: 172 10:21:45 -603.258487 0.023984 BFGS: 173 10:21:45 -603.259272 0.023752 BFGS: 174 10:21:46 -603.260050 0.023517 BFGS: 175 10:21:46 -603.260820 0.023278 BFGS: 176 10:21:46 -603.261583 0.023037 BFGS: 177 10:21:46 -603.262338 0.022792 BFGS: 178 10:21:47 -603.263086 0.022545 BFGS: 179 10:21:47 -603.263827 0.022295 BFGS: 180 10:21:47 -603.264560 0.022043 BFGS: 181 10:21:47 -603.265286 0.021789 BFGS: 182 10:21:47 -603.266004 0.021533 BFGS: 183 10:21:48 -603.266715 0.021274 BFGS: 184 10:21:48 -603.267418 0.021014 BFGS: 185 10:21:48 -603.268113 0.020753 BFGS: 186 10:21:48 -603.268801 0.020489 BFGS: 187 10:21:48 -603.269481 0.020225 BFGS: 188 10:21:49 -603.270154 0.019958 BFGS: 189 10:21:49 -603.270819 0.019691 BFGS: 190 10:21:49 -603.271476 0.019422 BFGS: 191 10:21:49 -603.272125 0.019152 BFGS: 192 10:21:49 -603.272767 0.018881 BFGS: 193 10:21:50 -603.273400 0.018609 BFGS: 194 10:21:50 -603.274026 0.018336 BFGS: 195 10:21:50 -603.274644 0.018062 BFGS: 196 10:21:50 -603.275254 0.017788 BFGS: 197 10:21:51 -603.275856 0.017512 BFGS: 198 10:21:51 -603.276448 0.017236 BFGS: 199 10:21:51 -603.277030 0.017007 BFGS: 200 10:21:51 -603.277598 0.016776 BFGS: 201 10:21:51 -603.278153 0.016539 BFGS: 202 10:21:52 -603.278693 0.016285 BFGS: 203 10:21:52 -603.279218 0.016018 BFGS: 204 10:21:52 -603.279728 0.015729 BFGS: 205 10:21:52 -603.280220 0.015420 BFGS: 206 10:21:52 -603.280694 0.015083 BFGS: 207 10:21:52 -603.281148 0.014718 BFGS: 208 10:21:52 -603.281584 0.014329 BFGS: 209 10:21:53 -603.282000 0.013918 BFGS: 210 10:21:53 -603.282398 0.013487 BFGS: 211 10:21:53 -603.282777 0.013037 BFGS: 212 10:21:53 -603.283139 0.012582 BFGS: 213 10:21:53 -603.283483 0.012121 BFGS: 214 10:21:53 -603.283811 0.011654 BFGS: 215 10:21:54 -603.284121 0.011178 BFGS: 216 10:21:54 -603.284415 0.010692 BFGS: 217 10:21:54 -603.284690 0.010195 BFGS: 218 10:21:54 -603.284949 0.009687 BFGS: 219 10:21:54 -603.285190 0.009166 BFGS: 220 10:21:54 -603.285413 0.008634 BFGS: 221 10:21:55 -603.285619 0.008089 BFGS: 222 10:21:55 -603.285809 0.007532 BFGS: 223 10:21:55 -603.285981 0.006966 BFGS: 224 10:21:55 -603.286138 0.006389 BFGS: 225 10:21:55 -603.286277 0.005801 BFGS: 226 10:21:55 -603.286401 0.005205 BFGS: 227 10:21:56 -603.286509 0.004603 BFGS: 228 10:21:56 -603.286601 0.003995 BFGS: 229 10:21:56 -603.286676 0.003380 BFGS: 230 10:21:56 -603.286736 0.002754 BFGS: 231 10:21:56 -603.286779 0.002116 BFGS: 232 10:21:56 -603.286806 0.001586 BFGS: 233 10:21:57 -603.286817 0.001151 BFGS: 234 10:21:57 -603.286818 0.001040 BFGS: 235 10:21:57 -603.286820 0.000794 BFGS: 236 10:21:57 -603.286823 0.000846 BFGS: 237 10:21:57 -603.286825 0.000699 BFGS: 238 10:21:57 -603.286826 0.000486 BFGS: 239 10:21:57 -603.286826 0.000320 BFGS: 240 10:21:58 -603.286826 0.000227 BFGS: 241 10:21:58 -603.286826 0.000201 BFGS: 242 10:21:58 -603.286826 0.000191 BFGS: 243 10:21:58 -603.286826 0.000181 BFGS: 244 10:21:58 -603.286826 0.000159 BFGS: 245 10:21:58 -603.286826 0.000118 BFGS: 246 10:21:59 -603.286826 0.000068 BFGS: 247 10:21:59 -603.286826 0.000042 BFGS: 248 10:21:59 -603.286826 0.000015 BFGS: 249 10:21:59 -603.286826 0.000005 BFGS: 250 10:21:59 -603.286826 0.000002 BFGS: 251 10:21:59 -603.286826 0.000001 BFGS: 252 10:22:00 -603.286826 0.000000 BFGS: 253 10:22:00 -603.286826 0.000000 BFGS: 254 10:22:00 -603.286826 0.000000 BFGS: 255 10:22:00 -603.286826 0.000000 Minimization converged after 255 steps. Maximum force component: 2.1246897699612222e-09 eV/Angstrom Maximum stress component: 1.4054830232912978e-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] [2.67141958e-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([[16.623716204225694, 7.207564568618816e-17, -8.779888505823225e-39], [-8.311858102112847, 14.396560538162342, 1.8337509739531906e-37], [-9.647898709693597e-37, 1.007307968779674e-36, 14.917614511037305]]) forces = [[ 1.06847647e-09 -2.01952775e-10 -2.96823693e-10] [-3.59342003e-10 1.02630416e-09 -2.96823693e-10] [-7.09134470e-10 -8.24351381e-10 -2.96823693e-10] [-1.06847647e-09 2.01952775e-10 -2.96823693e-10] [ 3.59342003e-10 -1.02630416e-09 -2.96823693e-10] [ 7.09134470e-10 8.24351381e-10 -2.96823693e-10] [-7.09134470e-10 8.24351381e-10 2.96823693e-10] [ 1.06847647e-09 2.01952775e-10 2.96823693e-10] [-3.59342003e-10 -1.02630416e-09 2.96823693e-10] [ 7.09134470e-10 -8.24351381e-10 2.96823693e-10] [-1.06847647e-09 -2.01952775e-10 2.96823693e-10] [ 3.59342003e-10 1.02630416e-09 2.96823693e-10] [ 3.07066875e-10 -1.50764839e-09 -9.39349402e-10] [ 1.15212837e-09 1.01975191e-09 -9.39349402e-10] [-1.45919524e-09 4.87896480e-10 -9.39349402e-10] [-3.07066875e-10 1.50764839e-09 -9.39349402e-10] [-1.15212837e-09 -1.01975191e-09 -9.39349402e-10] [ 1.45919524e-09 -4.87896480e-10 -9.39349402e-10] [-1.45919524e-09 -4.87896480e-10 9.39349402e-10] [ 3.07066875e-10 1.50764839e-09 9.39349402e-10] [ 1.15212837e-09 -1.01975191e-09 9.39349402e-10] [ 1.45919524e-09 4.87896480e-10 9.39349402e-10] [-3.07066875e-10 -1.50764839e-09 9.39349402e-10] [-1.15212837e-09 1.01975191e-09 9.39349402e-10] [-8.66149528e-10 1.08964234e-10 1.45420248e-10] [ 3.38708969e-10 -8.04589612e-10 1.45420248e-10] [ 5.27440559e-10 6.95625378e-10 1.45420248e-10] [ 8.66149528e-10 -1.08964234e-10 1.45420248e-10] [-3.38708969e-10 8.04589612e-10 1.45420248e-10] [-5.27440559e-10 -6.95625378e-10 1.45420248e-10] [ 5.27440559e-10 -6.95625378e-10 -1.45420248e-10] [-8.66149528e-10 -1.08964234e-10 -1.45420248e-10] [ 3.38708969e-10 8.04589612e-10 -1.45420248e-10] [-5.27440559e-10 6.95625378e-10 -1.45420248e-10] [ 8.66149528e-10 1.08964234e-10 -1.45420248e-10] [-3.38708969e-10 -8.04589612e-10 -1.45420248e-10] [-1.34619193e-09 -6.52474894e-11 -4.37573709e-10] [ 7.29601950e-10 -1.13321267e-09 -4.37573709e-10] [ 6.16589983e-10 1.19846016e-09 -4.37573709e-10] [ 1.34619193e-09 6.52474894e-11 -4.37573709e-10] [-7.29601950e-10 1.13321267e-09 -4.37573709e-10] [-6.16589983e-10 -1.19846016e-09 -4.37573709e-10] [ 6.16589983e-10 -1.19846016e-09 4.37573709e-10] [-1.34619193e-09 6.52474894e-11 4.37573709e-10] [ 7.29601950e-10 1.13321267e-09 4.37573709e-10] [-6.16589983e-10 1.19846016e-09 4.37573709e-10] [ 1.34619193e-09 -6.52474894e-11 4.37573709e-10] [-7.29601950e-10 -1.13321267e-09 4.37573709e-10] [-7.32738105e-10 -3.17197275e-27 -3.92264096e-30] [ 3.66369052e-10 -6.34569813e-10 -3.92264096e-30] [ 3.66369052e-10 6.34569813e-10 -9.80660241e-30] [ 7.32738105e-10 3.18072701e-27 -3.92264096e-30] [-3.66369052e-10 6.34569813e-10 -3.92264096e-30] [-3.66369052e-10 -6.34569813e-10 -3.92264096e-30] [-4.19188952e-27 9.17854365e-10 1.14112189e-47] [-7.94885197e-10 -4.58927183e-10 3.92264096e-30] [ 7.94885197e-10 -4.58927183e-10 7.84528192e-30] [ 4.19188952e-27 -9.17854365e-10 -1.56905638e-29] [ 7.94885197e-10 4.58927183e-10 5.28578737e-48] [-7.94885197e-10 4.58927183e-10 1.37292434e-29] [ 1.80163708e-10 2.12468977e-09 1.38264148e-09] [-1.93011717e-09 -9.06318537e-10 1.38264148e-09] [ 1.74995346e-09 -1.21837123e-09 1.38264148e-09] [-1.80163708e-10 -2.12468977e-09 1.38264148e-09] [ 1.93011717e-09 9.06318537e-10 1.38264148e-09] [-1.74995346e-09 1.21837123e-09 1.38264148e-09] [ 1.74995346e-09 1.21837123e-09 -1.38264148e-09] [ 1.80163708e-10 -2.12468977e-09 -1.38264148e-09] [-1.93011717e-09 9.06318537e-10 -1.38264148e-09] [-1.74995346e-09 -1.21837123e-09 -1.38264148e-09] [-1.80163708e-10 2.12468977e-09 -1.38264148e-09] [ 1.93011717e-09 -9.06318537e-10 -1.38264148e-09]] stress = [-1.40548302e-11 -1.40548302e-11 -6.17817049e-13 4.89757440e-33 -4.24142385e-33 -5.98836926e-27] energy per atom = -8.378983700614455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0