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 23:16:08 -597.021182 3.8183 BFGS: 1 23:16:08 -602.069898 1.5539 BFGS: 2 23:16:08 -602.764330 0.6932 BFGS: 3 23:16:08 -602.821859 0.2104 BFGS: 4 23:16:08 -602.833176 0.1977 BFGS: 5 23:16:08 -602.841424 0.2049 BFGS: 6 23:16:08 -602.865265 0.2121 BFGS: 7 23:16:08 -602.884993 0.2080 BFGS: 8 23:16:08 -602.905461 0.1898 BFGS: 9 23:16:08 -602.921687 0.1670 BFGS: 10 23:16:08 -602.935072 0.1420 BFGS: 11 23:16:08 -602.942824 0.1390 BFGS: 12 23:16:08 -602.947471 0.1383 BFGS: 13 23:16:08 -602.951957 0.1364 BFGS: 14 23:16:08 -602.959228 0.1338 BFGS: 15 23:16:08 -602.971430 0.1445 BFGS: 16 23:16:08 -602.983927 0.1616 BFGS: 17 23:16:08 -602.996742 0.1479 BFGS: 18 23:16:08 -603.009396 0.1295 BFGS: 19 23:16:08 -603.021507 0.1294 BFGS: 20 23:16:09 -603.032903 0.1366 BFGS: 21 23:16:09 -603.043479 0.1378 BFGS: 22 23:16:09 -603.053062 0.1298 BFGS: 23 23:16:09 -603.061273 0.1090 BFGS: 24 23:16:09 -603.067318 0.0693 BFGS: 25 23:16:09 -603.069305 0.0357 BFGS: 26 23:16:09 -603.070200 0.0387 BFGS: 27 23:16:09 -603.070695 0.0413 BFGS: 28 23:16:09 -603.071029 0.0425 BFGS: 29 23:16:09 -603.071543 0.0431 BFGS: 30 23:16:09 -603.072065 0.0426 BFGS: 31 23:16:09 -603.072449 0.0415 BFGS: 32 23:16:09 -603.072685 0.0408 BFGS: 33 23:16:09 -603.072912 0.0410 BFGS: 34 23:16:09 -603.073201 0.0421 BFGS: 35 23:16:09 -603.073537 0.0441 BFGS: 36 23:16:09 -603.073918 0.0462 BFGS: 37 23:16:09 -603.074450 0.0480 BFGS: 38 23:16:09 -603.075408 0.0494 BFGS: 39 23:16:09 -603.077191 0.0495 BFGS: 40 23:16:09 -603.078955 0.0491 BFGS: 41 23:16:09 -603.080833 0.0597 BFGS: 42 23:16:09 -603.082811 0.0679 BFGS: 43 23:16:09 -603.084869 0.0745 BFGS: 44 23:16:09 -603.086990 0.0799 BFGS: 45 23:16:09 -603.089163 0.0844 BFGS: 46 23:16:09 -603.091379 0.0883 BFGS: 47 23:16:09 -603.093631 0.0916 BFGS: 48 23:16:09 -603.095913 0.0945 BFGS: 49 23:16:09 -603.098220 0.0971 BFGS: 50 23:16:09 -603.100558 0.0992 BFGS: 51 23:16:09 -603.102919 0.1009 BFGS: 52 23:16:09 -603.105293 0.1024 BFGS: 53 23:16:09 -603.107673 0.1035 BFGS: 54 23:16:09 -603.110054 0.1044 BFGS: 55 23:16:09 -603.112434 0.1051 BFGS: 56 23:16:09 -603.114809 0.1055 BFGS: 57 23:16:09 -603.117177 0.1057 BFGS: 58 23:16:09 -603.119535 0.1058 BFGS: 59 23:16:09 -603.121883 0.1056 BFGS: 60 23:16:09 -603.124216 0.1053 BFGS: 61 23:16:09 -603.126534 0.1049 BFGS: 62 23:16:09 -603.128833 0.1043 BFGS: 63 23:16:09 -603.131120 0.1036 BFGS: 64 23:16:09 -603.133390 0.1028 BFGS: 65 23:16:09 -603.135636 0.1018 BFGS: 66 23:16:09 -603.137854 0.1007 BFGS: 67 23:16:09 -603.140042 0.0995 BFGS: 68 23:16:09 -603.142199 0.0982 BFGS: 69 23:16:09 -603.144322 0.0967 BFGS: 70 23:16:09 -603.146414 0.0952 BFGS: 71 23:16:09 -603.148455 0.0937 BFGS: 72 23:16:09 -603.150459 0.0921 BFGS: 73 23:16:09 -603.152426 0.0906 BFGS: 74 23:16:09 -603.154357 0.0889 BFGS: 75 23:16:09 -603.156254 0.0873 BFGS: 76 23:16:09 -603.158114 0.0857 BFGS: 77 23:16:09 -603.159937 0.0840 BFGS: 78 23:16:09 -603.161724 0.0823 BFGS: 79 23:16:09 -603.163474 0.0806 BFGS: 80 23:16:09 -603.165186 0.0789 BFGS: 81 23:16:09 -603.166863 0.0771 BFGS: 82 23:16:09 -603.168498 0.0754 BFGS: 83 23:16:09 -603.170095 0.0736 BFGS: 84 23:16:10 -603.171656 0.0719 BFGS: 85 23:16:10 -603.173181 0.0702 BFGS: 86 23:16:10 -603.174672 0.0685 BFGS: 87 23:16:10 -603.176126 0.0669 BFGS: 88 23:16:10 -603.177549 0.0653 BFGS: 89 23:16:10 -603.178943 0.0638 BFGS: 90 23:16:10 -603.180308 0.0623 BFGS: 91 23:16:10 -603.181647 0.0609 BFGS: 92 23:16:10 -603.182958 0.0594 BFGS: 93 23:16:10 -603.184243 0.0581 BFGS: 94 23:16:10 -603.185501 0.0567 BFGS: 95 23:16:10 -603.186733 0.0554 BFGS: 96 23:16:10 -603.187939 0.0541 BFGS: 97 23:16:10 -603.189119 0.0528 BFGS: 98 23:16:10 -603.190274 0.0515 BFGS: 99 23:16:10 -603.191403 0.0502 BFGS: 100 23:16:10 -603.192512 0.0490 BFGS: 101 23:16:10 -603.193597 0.0478 BFGS: 102 23:16:10 -603.194663 0.0468 BFGS: 103 23:16:10 -603.195713 0.0457 BFGS: 104 23:16:10 -603.196750 0.0448 BFGS: 105 23:16:10 -603.197775 0.0438 BFGS: 106 23:16:10 -603.198789 0.0430 BFGS: 107 23:16:10 -603.199795 0.0421 BFGS: 108 23:16:10 -603.200795 0.0414 BFGS: 109 23:16:10 -603.201789 0.0407 BFGS: 110 23:16:10 -603.202778 0.0400 BFGS: 111 23:16:10 -603.203761 0.0394 BFGS: 112 23:16:10 -603.204741 0.0388 BFGS: 113 23:16:10 -603.205716 0.0382 BFGS: 114 23:16:10 -603.206687 0.0377 BFGS: 115 23:16:10 -603.207655 0.0372 BFGS: 116 23:16:10 -603.208619 0.0367 BFGS: 117 23:16:10 -603.209579 0.0363 BFGS: 118 23:16:10 -603.210537 0.0359 BFGS: 119 23:16:10 -603.211491 0.0354 BFGS: 120 23:16:10 -603.212443 0.0351 BFGS: 121 23:16:10 -603.213392 0.0347 BFGS: 122 23:16:10 -603.214338 0.0343 BFGS: 123 23:16:10 -603.215281 0.0340 BFGS: 124 23:16:10 -603.216222 0.0337 BFGS: 125 23:16:10 -603.217160 0.0334 BFGS: 126 23:16:11 -603.218095 0.0331 BFGS: 127 23:16:11 -603.219028 0.0328 BFGS: 128 23:16:11 -603.219959 0.0325 BFGS: 129 23:16:11 -603.220888 0.0322 BFGS: 130 23:16:11 -603.221814 0.0320 BFGS: 131 23:16:11 -603.222737 0.0317 BFGS: 132 23:16:11 -603.223659 0.0315 BFGS: 133 23:16:11 -603.224578 0.0312 BFGS: 134 23:16:11 -603.225495 0.0310 BFGS: 135 23:16:11 -603.226410 0.0308 BFGS: 136 23:16:11 -603.227322 0.0306 BFGS: 137 23:16:11 -603.228232 0.0303 BFGS: 138 23:16:11 -603.229140 0.0301 BFGS: 139 23:16:11 -603.230046 0.0299 BFGS: 140 23:16:11 -603.230950 0.0297 BFGS: 141 23:16:11 -603.231851 0.0295 BFGS: 142 23:16:11 -603.232750 0.0294 BFGS: 143 23:16:11 -603.233647 0.0292 BFGS: 144 23:16:11 -603.234542 0.0290 BFGS: 145 23:16:11 -603.235435 0.0288 BFGS: 146 23:16:11 -603.236325 0.0286 BFGS: 147 23:16:11 -603.237213 0.0285 BFGS: 148 23:16:11 -603.238099 0.0283 BFGS: 149 23:16:11 -603.238982 0.0281 BFGS: 150 23:16:11 -603.239864 0.0280 BFGS: 151 23:16:11 -603.240743 0.0278 BFGS: 152 23:16:11 -603.241620 0.0276 BFGS: 153 23:16:11 -603.242494 0.0275 BFGS: 154 23:16:11 -603.243367 0.0273 BFGS: 155 23:16:11 -603.244237 0.0271 BFGS: 156 23:16:11 -603.245104 0.0270 BFGS: 157 23:16:11 -603.245970 0.0268 BFGS: 158 23:16:11 -603.246833 0.0267 BFGS: 159 23:16:11 -603.247693 0.0265 BFGS: 160 23:16:11 -603.248552 0.0264 BFGS: 161 23:16:11 -603.249408 0.0262 BFGS: 162 23:16:11 -603.250261 0.0261 BFGS: 163 23:16:11 -603.251111 0.0259 BFGS: 164 23:16:11 -603.251956 0.0257 BFGS: 165 23:16:11 -603.252796 0.0255 BFGS: 166 23:16:11 -603.253630 0.0253 BFGS: 167 23:16:11 -603.254457 0.0251 BFGS: 168 23:16:11 -603.255277 0.0249 BFGS: 169 23:16:11 -603.256090 0.0247 BFGS: 170 23:16:11 -603.256896 0.0244 BFGS: 171 23:16:11 -603.257696 0.0242 BFGS: 172 23:16:11 -603.258487 0.0240 BFGS: 173 23:16:11 -603.259272 0.0238 BFGS: 174 23:16:11 -603.260050 0.0235 BFGS: 175 23:16:11 -603.260820 0.0233 BFGS: 176 23:16:11 -603.261583 0.0230 BFGS: 177 23:16:12 -603.262338 0.0228 BFGS: 178 23:16:12 -603.263086 0.0225 BFGS: 179 23:16:12 -603.263827 0.0223 BFGS: 180 23:16:12 -603.264560 0.0220 BFGS: 181 23:16:12 -603.265286 0.0218 BFGS: 182 23:16:12 -603.266004 0.0215 BFGS: 183 23:16:12 -603.266715 0.0213 BFGS: 184 23:16:12 -603.267418 0.0210 BFGS: 185 23:16:12 -603.268113 0.0208 BFGS: 186 23:16:12 -603.268801 0.0205 BFGS: 187 23:16:12 -603.269481 0.0202 BFGS: 188 23:16:12 -603.270154 0.0200 BFGS: 189 23:16:12 -603.270819 0.0197 BFGS: 190 23:16:12 -603.271476 0.0194 BFGS: 191 23:16:12 -603.272125 0.0192 BFGS: 192 23:16:12 -603.272767 0.0189 BFGS: 193 23:16:12 -603.273400 0.0186 BFGS: 194 23:16:12 -603.274026 0.0183 BFGS: 195 23:16:12 -603.274644 0.0181 BFGS: 196 23:16:12 -603.275254 0.0178 BFGS: 197 23:16:12 -603.275856 0.0175 BFGS: 198 23:16:12 -603.276448 0.0172 BFGS: 199 23:16:12 -603.277030 0.0170 BFGS: 200 23:16:12 -603.277598 0.0168 BFGS: 201 23:16:12 -603.278153 0.0165 BFGS: 202 23:16:12 -603.278693 0.0163 BFGS: 203 23:16:12 -603.279218 0.0160 BFGS: 204 23:16:12 -603.279728 0.0157 BFGS: 205 23:16:12 -603.280220 0.0154 BFGS: 206 23:16:12 -603.280694 0.0151 BFGS: 207 23:16:12 -603.281148 0.0147 BFGS: 208 23:16:12 -603.281584 0.0143 BFGS: 209 23:16:12 -603.282000 0.0139 BFGS: 210 23:16:12 -603.282398 0.0135 BFGS: 211 23:16:12 -603.282777 0.0130 BFGS: 212 23:16:12 -603.283139 0.0126 BFGS: 213 23:16:12 -603.283483 0.0121 BFGS: 214 23:16:12 -603.283811 0.0117 BFGS: 215 23:16:12 -603.284121 0.0112 BFGS: 216 23:16:12 -603.284415 0.0107 BFGS: 217 23:16:12 -603.284690 0.0102 BFGS: 218 23:16:12 -603.284949 0.0097 BFGS: 219 23:16:12 -603.285190 0.0092 BFGS: 220 23:16:12 -603.285413 0.0086 BFGS: 221 23:16:12 -603.285619 0.0081 BFGS: 222 23:16:12 -603.285809 0.0075 BFGS: 223 23:16:12 -603.285981 0.0070 BFGS: 224 23:16:12 -603.286138 0.0064 BFGS: 225 23:16:12 -603.286277 0.0058 BFGS: 226 23:16:12 -603.286401 0.0052 BFGS: 227 23:16:12 -603.286509 0.0046 BFGS: 228 23:16:12 -603.286601 0.0040 BFGS: 229 23:16:12 -603.286676 0.0034 BFGS: 230 23:16:12 -603.286736 0.0028 BFGS: 231 23:16:12 -603.286779 0.0021 BFGS: 232 23:16:13 -603.286806 0.0016 BFGS: 233 23:16:13 -603.286817 0.0012 BFGS: 234 23:16:13 -603.286818 0.0010 BFGS: 235 23:16:13 -603.286820 0.0008 BFGS: 236 23:16:13 -603.286823 0.0008 BFGS: 237 23:16:13 -603.286825 0.0007 BFGS: 238 23:16:13 -603.286826 0.0005 BFGS: 239 23:16:13 -603.286826 0.0003 BFGS: 240 23:16:13 -603.286826 0.0002 BFGS: 241 23:16:13 -603.286826 0.0002 BFGS: 242 23:16:13 -603.286826 0.0002 BFGS: 243 23:16:13 -603.286826 0.0002 BFGS: 244 23:16:13 -603.286826 0.0002 BFGS: 245 23:16:13 -603.286826 0.0001 BFGS: 246 23:16:13 -603.286826 0.0001 BFGS: 247 23:16:13 -603.286826 0.0000 BFGS: 248 23:16:13 -603.286826 0.0000 BFGS: 249 23:16:13 -603.286826 0.0000 BFGS: 250 23:16:13 -603.286826 0.0000 BFGS: 251 23:16:13 -603.286826 0.0000 BFGS: 252 23:16:13 -603.286826 0.0000 BFGS: 253 23:16:13 -603.286826 0.0000 BFGS: 254 23:16:13 -603.286826 0.0000 BFGS: 255 23:16:13 -603.286826 0.0000 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