element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP72_19_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0727', '1.6674946', '5.2980464', '0.42776472', '0.51303171', '0.13880112', '0.7465419', '0.78991647', '0.99019169', '0.58109236', '0.27203114', '0.98848835', '0.25001061', '0.80218774', '0.1567423', '0.081871688', '0.28801345', '0.15577575', '0.7502916', '0.72465419', '0.17570378', '0.58125593', '0.23776397', '0.17769426', '0.079133833', '0.77053897', '0.24965915', '0.58559843', '0.75533133', '0.08298266', '0.43664557', '0.25668885', '0.083282844', '0.42203639', '0.99926925', '0.028243763', '0.92878865', '0.013227504', '0.19473675', '0.38331567', '0.32397558', '0.13874358', '0.50198881', '0.69863408', '0.13856061', '0.38216819', '0.18877492', '0.027958666', '0.49884693', '0.81388649', '0.027767323', '0.88262023', '0.20211739', '0.19469832', '0.0021393339', '0.82749302', '0.19418797'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.42776472 0.51303171 0.13880112] [0.7465419 0.78991647 0.99019169] [0.58109236 0.27203114 0.98848835] [0.25001061 0.80218774 0.1567423 ] [0.08187169 0.28801345 0.15577575] [0.7502916 0.72465419 0.17570378] [0.58125593 0.23776397 0.17769426] [0.07913383 0.77053897 0.24965915] [0.58559843 0.75533133 0.08298266] [0.43664557 0.25668885 0.08328284] [0.42203639 0.99926925 0.02824376] [0.92878865 0.0132275 0.19473675] [0.38331567 0.32397558 0.13874358] [0.50198881 0.69863408 0.13856061] [0.38216819 0.18877492 0.02795867] [0.49884693 0.81388649 0.02776732] [0.88262023 0.20211739 0.19469832] [0.00213933 0.82749302 0.19418797]] spacegroup = 19 cell = [[5.0727, 0, 0], [0, 8.4587, 0], [0, 0, 26.8754]] ========================================= Step Time Energy fmax BFGS: 0 18:43:41 -110.685790 0.1879 BFGS: 1 18:43:41 -110.698914 0.1857 BFGS: 2 18:43:41 -110.753569 0.1660 BFGS: 3 18:43:41 -110.758606 0.1654 BFGS: 4 18:43:41 -110.809984 0.1642 BFGS: 5 18:43:41 -110.846240 0.1818 BFGS: 6 18:43:41 -110.874200 0.2323 BFGS: 7 18:43:41 -110.900286 0.2573 BFGS: 8 18:43:41 -110.928602 0.2555 BFGS: 9 18:43:41 -110.960784 0.2314 BFGS: 10 18:43:41 -110.996813 0.1935 BFGS: 11 18:43:41 -111.035497 0.2070 BFGS: 12 18:43:41 -111.073797 0.2244 BFGS: 13 18:43:41 -111.108510 0.2325 BFGS: 14 18:43:41 -111.139861 0.2497 BFGS: 15 18:43:41 -111.173530 0.2770 BFGS: 16 18:43:41 -111.211485 0.2613 BFGS: 17 18:43:41 -111.251661 0.2330 BFGS: 18 18:43:41 -111.290222 0.2258 BFGS: 19 18:43:41 -111.324948 0.2210 BFGS: 20 18:43:41 -111.356417 0.2487 BFGS: 21 18:43:41 -111.386240 0.2901 BFGS: 22 18:43:42 -111.415792 0.3142 BFGS: 23 18:43:42 -111.445640 0.3203 BFGS: 24 18:43:42 -111.475634 0.3113 BFGS: 25 18:43:42 -111.505460 0.2909 BFGS: 26 18:43:42 -111.534780 0.2627 BFGS: 27 18:43:42 -111.563207 0.2295 BFGS: 28 18:43:42 -111.590436 0.1940 BFGS: 29 18:43:42 -111.616455 0.1773 BFGS: 30 18:43:42 -111.641181 0.1622 BFGS: 31 18:43:42 -111.664687 0.1620 BFGS: 32 18:43:42 -111.687008 0.1644 BFGS: 33 18:43:42 -111.708372 0.1713 BFGS: 34 18:43:42 -111.728959 0.1757 BFGS: 35 18:43:42 -111.748964 0.1778 BFGS: 36 18:43:42 -111.768585 0.1773 BFGS: 37 18:43:42 -111.788153 0.1743 BFGS: 38 18:43:42 -111.807878 0.1746 BFGS: 39 18:43:42 -111.828102 0.1945 BFGS: 40 18:43:42 -111.848999 0.2107 BFGS: 41 18:43:42 -111.871089 0.2221 BFGS: 42 18:43:42 -111.894610 0.2264 BFGS: 43 18:43:42 -111.920354 0.2194 BFGS: 44 18:43:42 -111.948537 0.1904 BFGS: 45 18:43:42 -111.975288 0.1662 BFGS: 46 18:43:42 -111.989414 0.1384 BFGS: 47 18:43:42 -112.004960 0.0926 BFGS: 48 18:43:42 -112.012434 0.0951 BFGS: 49 18:43:42 -112.019869 0.1036 BFGS: 50 18:43:42 -112.027043 0.0934 BFGS: 51 18:43:42 -112.034493 0.0824 BFGS: 52 18:43:42 -112.040208 0.0881 BFGS: 53 18:43:42 -112.045765 0.0828 BFGS: 54 18:43:42 -112.051195 0.0784 BFGS: 55 18:43:42 -112.057439 0.0725 BFGS: 56 18:43:42 -112.063547 0.0721 BFGS: 57 18:43:42 -112.069574 0.0686 BFGS: 58 18:43:42 -112.075728 0.1015 BFGS: 59 18:43:42 -112.081850 0.1144 BFGS: 60 18:43:42 -112.087875 0.1057 BFGS: 61 18:43:42 -112.094019 0.0801 BFGS: 62 18:43:42 -112.100133 0.0779 BFGS: 63 18:43:42 -112.105252 0.0646 BFGS: 64 18:43:42 -112.108582 0.0655 BFGS: 65 18:43:42 -112.112222 0.0623 BFGS: 66 18:43:42 -112.114719 0.0569 BFGS: 67 18:43:42 -112.117197 0.0622 BFGS: 68 18:43:42 -112.119499 0.0563 BFGS: 69 18:43:42 -112.121908 0.0721 BFGS: 70 18:43:42 -112.124417 0.0707 BFGS: 71 18:43:42 -112.127145 0.0513 BFGS: 72 18:43:42 -112.129668 0.0545 BFGS: 73 18:43:42 -112.131646 0.0493 BFGS: 74 18:43:42 -112.133432 0.0631 BFGS: 75 18:43:42 -112.135520 0.0590 BFGS: 76 18:43:42 -112.137920 0.0468 BFGS: 77 18:43:42 -112.140382 0.0598 BFGS: 78 18:43:42 -112.142827 0.0583 BFGS: 79 18:43:42 -112.145415 0.0458 BFGS: 80 18:43:42 -112.148134 0.0453 BFGS: 81 18:43:42 -112.150561 0.0551 BFGS: 82 18:43:42 -112.152541 0.0566 BFGS: 83 18:43:42 -112.154558 0.0479 BFGS: 84 18:43:42 -112.157080 0.0413 BFGS: 85 18:43:42 -112.159697 0.0419 BFGS: 86 18:43:42 -112.161626 0.0398 BFGS: 87 18:43:42 -112.162938 0.0461 BFGS: 88 18:43:42 -112.164280 0.0468 BFGS: 89 18:43:42 -112.166001 0.0413 BFGS: 90 18:43:42 -112.167680 0.0334 BFGS: 91 18:43:42 -112.168781 0.0325 BFGS: 92 18:43:42 -112.169493 0.0275 BFGS: 93 18:43:42 -112.170287 0.0273 BFGS: 94 18:43:42 -112.171384 0.0290 BFGS: 95 18:43:42 -112.172646 0.0420 BFGS: 96 18:43:42 -112.173867 0.0401 BFGS: 97 18:43:42 -112.174994 0.0385 BFGS: 98 18:43:42 -112.176139 0.0330 BFGS: 99 18:43:42 -112.177245 0.0364 BFGS: 100 18:43:42 -112.178267 0.0396 BFGS: 101 18:43:42 -112.179349 0.0448 BFGS: 102 18:43:42 -112.180720 0.0419 BFGS: 103 18:43:42 -112.182374 0.0427 BFGS: 104 18:43:42 -112.183887 0.0422 BFGS: 105 18:43:42 -112.185041 0.0419 BFGS: 106 18:43:43 -112.186033 0.0377 BFGS: 107 18:43:43 -112.187185 0.0322 BFGS: 108 18:43:43 -112.188405 0.0296 BFGS: 109 18:43:43 -112.189282 0.0266 BFGS: 110 18:43:43 -112.189841 0.0252 BFGS: 111 18:43:43 -112.190339 0.0219 BFGS: 112 18:43:43 -112.190922 0.0250 BFGS: 113 18:43:43 -112.191591 0.0286 BFGS: 114 18:43:43 -112.192319 0.0302 BFGS: 115 18:43:43 -112.193181 0.0318 BFGS: 116 18:43:43 -112.194305 0.0311 BFGS: 117 18:43:43 -112.195570 0.0365 BFGS: 118 18:43:43 -112.196642 0.0396 BFGS: 119 18:43:43 -112.197359 0.0317 BFGS: 120 18:43:43 -112.197986 0.0294 BFGS: 121 18:43:43 -112.198800 0.0273 BFGS: 122 18:43:43 -112.199886 0.0328 BFGS: 123 18:43:43 -112.201004 0.0439 BFGS: 124 18:43:43 -112.202234 0.0490 BFGS: 125 18:43:43 -112.203935 0.0523 BFGS: 126 18:43:43 -112.206382 0.0554 BFGS: 127 18:43:43 -112.209388 0.0579 BFGS: 128 18:43:43 -112.212649 0.0689 BFGS: 129 18:43:43 -112.215672 0.0666 BFGS: 130 18:43:43 -112.219124 0.0644 BFGS: 131 18:43:43 -112.222584 0.0757 BFGS: 132 18:43:43 -112.226192 0.0589 BFGS: 133 18:43:43 -112.229464 0.0596 BFGS: 134 18:43:43 -112.230759 0.0519 BFGS: 135 18:43:43 -112.233074 0.0393 BFGS: 136 18:43:43 -112.234340 0.0335 BFGS: 137 18:43:43 -112.235330 0.0341 BFGS: 138 18:43:43 -112.236215 0.0379 BFGS: 139 18:43:43 -112.237338 0.0349 BFGS: 140 18:43:43 -112.238393 0.0269 BFGS: 141 18:43:43 -112.239196 0.0294 BFGS: 142 18:43:43 -112.239860 0.0293 BFGS: 143 18:43:43 -112.240654 0.0286 BFGS: 144 18:43:43 -112.241662 0.0253 BFGS: 145 18:43:43 -112.242490 0.0240 BFGS: 146 18:43:43 -112.243064 0.0291 BFGS: 147 18:43:43 -112.243600 0.0306 BFGS: 148 18:43:43 -112.244401 0.0298 BFGS: 149 18:43:43 -112.245453 0.0320 BFGS: 150 18:43:43 -112.246523 0.0317 BFGS: 151 18:43:43 -112.247395 0.0266 BFGS: 152 18:43:43 -112.248265 0.0308 BFGS: 153 18:43:43 -112.249348 0.0324 BFGS: 154 18:43:43 -112.250374 0.0283 BFGS: 155 18:43:43 -112.250986 0.0204 BFGS: 156 18:43:43 -112.251305 0.0179 BFGS: 157 18:43:43 -112.251589 0.0151 BFGS: 158 18:43:43 -112.251941 0.0162 BFGS: 159 18:43:43 -112.252317 0.0202 BFGS: 160 18:43:43 -112.252667 0.0235 BFGS: 161 18:43:43 -112.252985 0.0219 BFGS: 162 18:43:43 -112.253279 0.0159 BFGS: 163 18:43:43 -112.253519 0.0146 BFGS: 164 18:43:43 -112.253695 0.0134 BFGS: 165 18:43:43 -112.253840 0.0122 BFGS: 166 18:43:43 -112.253984 0.0117 BFGS: 167 18:43:43 -112.254113 0.0107 BFGS: 168 18:43:43 -112.254204 0.0093 BFGS: 169 18:43:43 -112.254268 0.0090 BFGS: 170 18:43:43 -112.254331 0.0076 BFGS: 171 18:43:43 -112.254405 0.0073 BFGS: 172 18:43:43 -112.254480 0.0072 BFGS: 173 18:43:43 -112.254545 0.0106 BFGS: 174 18:43:43 -112.254609 0.0111 BFGS: 175 18:43:43 -112.254695 0.0089 BFGS: 176 18:43:43 -112.254819 0.0090 BFGS: 177 18:43:43 -112.254975 0.0110 BFGS: 178 18:43:43 -112.255134 0.0127 BFGS: 179 18:43:43 -112.255288 0.0138 BFGS: 180 18:43:43 -112.255458 0.0124 BFGS: 181 18:43:43 -112.255648 0.0119 BFGS: 182 18:43:43 -112.255819 0.0118 BFGS: 183 18:43:43 -112.255931 0.0097 BFGS: 184 18:43:43 -112.255998 0.0089 BFGS: 185 18:43:43 -112.256050 0.0081 BFGS: 186 18:43:44 -112.256095 0.0066 BFGS: 187 18:43:44 -112.256127 0.0057 BFGS: 188 18:43:44 -112.256148 0.0042 BFGS: 189 18:43:44 -112.256163 0.0045 BFGS: 190 18:43:44 -112.256175 0.0037 BFGS: 191 18:43:44 -112.256184 0.0031 BFGS: 192 18:43:44 -112.256191 0.0030 BFGS: 193 18:43:44 -112.256199 0.0029 BFGS: 194 18:43:44 -112.256208 0.0025 BFGS: 195 18:43:44 -112.256215 0.0022 BFGS: 196 18:43:44 -112.256219 0.0022 BFGS: 197 18:43:44 -112.256222 0.0023 BFGS: 198 18:43:44 -112.256225 0.0023 BFGS: 199 18:43:44 -112.256229 0.0022 BFGS: 200 18:43:44 -112.256234 0.0021 BFGS: 201 18:43:44 -112.256238 0.0021 BFGS: 202 18:43:44 -112.256241 0.0020 BFGS: 203 18:43:44 -112.256244 0.0019 BFGS: 204 18:43:44 -112.256248 0.0019 BFGS: 205 18:43:44 -112.256252 0.0021 BFGS: 206 18:43:44 -112.256256 0.0027 BFGS: 207 18:43:44 -112.256263 0.0033 BFGS: 208 18:43:44 -112.256274 0.0035 BFGS: 209 18:43:44 -112.256286 0.0033 BFGS: 210 18:43:44 -112.256296 0.0030 BFGS: 211 18:43:44 -112.256302 0.0026 BFGS: 212 18:43:44 -112.256306 0.0021 BFGS: 213 18:43:44 -112.256311 0.0020 BFGS: 214 18:43:44 -112.256315 0.0022 BFGS: 215 18:43:44 -112.256319 0.0021 BFGS: 216 18:43:44 -112.256322 0.0023 BFGS: 217 18:43:44 -112.256326 0.0021 BFGS: 218 18:43:44 -112.256329 0.0015 BFGS: 219 18:43:44 -112.256332 0.0018 BFGS: 220 18:43:44 -112.256333 0.0014 BFGS: 221 18:43:44 -112.256335 0.0011 BFGS: 222 18:43:44 -112.256336 0.0009 BFGS: 223 18:43:44 -112.256337 0.0009 BFGS: 224 18:43:44 -112.256338 0.0009 BFGS: 225 18:43:44 -112.256338 0.0009 BFGS: 226 18:43:44 -112.256339 0.0008 BFGS: 227 18:43:44 -112.256340 0.0008 BFGS: 228 18:43:44 -112.256340 0.0009 BFGS: 229 18:43:44 -112.256340 0.0008 BFGS: 230 18:43:44 -112.256341 0.0008 BFGS: 231 18:43:44 -112.256341 0.0010 BFGS: 232 18:43:44 -112.256342 0.0011 BFGS: 233 18:43:44 -112.256343 0.0014 BFGS: 234 18:43:44 -112.256345 0.0018 BFGS: 235 18:43:44 -112.256347 0.0019 BFGS: 236 18:43:44 -112.256350 0.0016 BFGS: 237 18:43:44 -112.256353 0.0013 BFGS: 238 18:43:44 -112.256354 0.0012 BFGS: 239 18:43:44 -112.256355 0.0011 BFGS: 240 18:43:44 -112.256356 0.0010 BFGS: 241 18:43:44 -112.256357 0.0007 BFGS: 242 18:43:44 -112.256358 0.0006 BFGS: 243 18:43:44 -112.256358 0.0005 BFGS: 244 18:43:44 -112.256358 0.0004 BFGS: 245 18:43:44 -112.256358 0.0003 BFGS: 246 18:43:44 -112.256358 0.0002 BFGS: 247 18:43:44 -112.256358 0.0002 BFGS: 248 18:43:44 -112.256358 0.0002 BFGS: 249 18:43:44 -112.256358 0.0002 BFGS: 250 18:43:44 -112.256358 0.0002 BFGS: 251 18:43:44 -112.256358 0.0002 BFGS: 252 18:43:44 -112.256358 0.0002 BFGS: 253 18:43:44 -112.256358 0.0002 BFGS: 254 18:43:44 -112.256358 0.0002 BFGS: 255 18:43:44 -112.256358 0.0002 BFGS: 256 18:43:44 -112.256358 0.0003 BFGS: 257 18:43:44 -112.256359 0.0004 BFGS: 258 18:43:45 -112.256359 0.0004 BFGS: 259 18:43:45 -112.256359 0.0004 BFGS: 260 18:43:45 -112.256359 0.0002 BFGS: 261 18:43:45 -112.256359 0.0001 BFGS: 262 18:43:45 -112.256359 0.0000 BFGS: 263 18:43:45 -112.256359 0.0000 BFGS: 264 18:43:45 -112.256359 0.0000 BFGS: 265 18:43:45 -112.256359 0.0000 BFGS: 266 18:43:45 -112.256359 0.0000 BFGS: 267 18:43:45 -112.256359 0.0000 BFGS: 268 18:43:45 -112.256359 0.0000 BFGS: 269 18:43:45 -112.256359 0.0000 BFGS: 270 18:43:45 -112.256359 0.0000 BFGS: 271 18:43:45 -112.256359 0.0000 BFGS: 272 18:43:45 -112.256359 0.0000 BFGS: 273 18:43:45 -112.256359 0.0000 BFGS: 274 18:43:45 -112.256359 0.0000 BFGS: 275 18:43:45 -112.256359 0.0000 BFGS: 276 18:43:45 -112.256359 0.0000 BFGS: 277 18:43:45 -112.256359 0.0000 BFGS: 278 18:43:45 -112.256359 0.0000 BFGS: 279 18:43:45 -112.256359 0.0000 BFGS: 280 18:43:45 -112.256359 0.0000 BFGS: 281 18:43:45 -112.256359 0.0000 BFGS: 282 18:43:45 -112.256359 0.0000 BFGS: 283 18:43:45 -112.256359 0.0000 Minimization converged after 283 steps. Maximum force component: 6.484257778285873e-09 eV/Angstrom Maximum stress component: 2.395972355049145e-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 = [[0.33994574 0.50115174 0.13622958] [0.16005426 0.49884826 0.63622958] [0.66005426 0.00115174 0.36377042] [0.83994574 0.99884826 0.86377042] [0.59166168 0.77780521 0.98428772] [0.90833832 0.22219479 0.48428772] [0.40833832 0.27780521 0.51571228] [0.09166168 0.72219479 0.01571228] [0.70755507 0.1935319 0.9940228 ] [0.79244493 0.8064681 0.4940228 ] [0.29244493 0.6935319 0.5059772 ] [0.20755507 0.3064681 0.0059772 ] [0.25160159 0.79546861 0.16945334] [0.24839841 0.20453139 0.66945334] [0.74839841 0.29546861 0.33054666] [0.75160159 0.70453139 0.83054666] [0.12407366 0.21317032 0.15059862] [0.37592634 0.78682968 0.65059862] [0.87592634 0.71317032 0.34940138] [0.62407366 0.28682968 0.84940138] [0.75125066 0.6866598 0.16475663] [0.74874934 0.3133402 0.66475663] [0.24874934 0.1866598 0.33524337] [0.25125066 0.8133402 0.83524337] [0.62536887 0.2722856 0.18174949] [0.87463113 0.7277144 0.68174949] [0.37463113 0.7722856 0.31825051] [0.12536887 0.2277144 0.81825051] [0.96623508 0.73430445 0.25321258] [0.53376492 0.26569555 0.75321258] [0.03376492 0.23430445 0.24678742] [0.46623508 0.76569555 0.74678742] [0.4975389 0.75214734 0.08105166] [0.0024611 0.24785266 0.58105166] [0.5024611 0.25214734 0.41894834] [0.9975389 0.74785266 0.91894834] [0.51831583 0.24912426 0.08484628] [0.98168417 0.75087574 0.58484628] [0.48168417 0.74912426 0.41515372] [0.01831583 0.25087574 0.91515372] [0.31593709 0.00721404 0.03139649] [0.18406291 0.99278596 0.53139649] [0.68406291 0.50721404 0.46860351] [0.81593709 0.49278596 0.96860351] [0.8400423 0.98396453 0.19593205] [0.6599577 0.01603547 0.69593205] [0.1599577 0.48396453 0.30406795] [0.3400423 0.51603547 0.80406795] [0.40196014 0.30924717 0.13852788] [0.09803986 0.69075283 0.63852788] [0.59803986 0.80924717 0.36147212] [0.90196014 0.19075283 0.86147212] [0.45940906 0.6831417 0.13768842] [0.04059094 0.3168583 0.63768842] [0.54059094 0.1831417 0.36231158] [0.95940906 0.8168583 0.86231158] [0.43913401 0.18852912 0.02893802] [0.06086599 0.81147088 0.52893802] [0.56086599 0.68852912 0.47106198] [0.93913401 0.31147088 0.97106198] [0.3719127 0.81483431 0.0282382 ] [0.1280873 0.18516569 0.5282382 ] [0.6280873 0.31483431 0.4717618 ] [0.8719127 0.68516569 0.9717618 ] [0.90226977 0.17578025 0.19396661] [0.59773023 0.82421975 0.69396661] [0.09773023 0.67578025 0.30603339] [0.40226977 0.32421975 0.80603339] [0.95793529 0.80095507 0.19586183] [0.54206471 0.19904493 0.69586183] [0.04206471 0.30095507 0.30413817] [0.45793529 0.69904493 0.80413817]] cellpar = Cell([4.876450812514702, 8.157231738186807, 26.22759340654423]) forces = [[-4.90338748e-10 2.18995039e-09 -1.52404894e-10] [ 4.90338748e-10 -2.18995039e-09 -1.52404894e-10] [ 4.90338748e-10 2.18995039e-09 1.52404894e-10] [-4.90338748e-10 -2.18995039e-09 1.52404894e-10] [-4.30909802e-10 8.16304043e-10 2.43639110e-10] [ 4.30909802e-10 -8.16304043e-10 2.43639110e-10] [ 4.30909802e-10 8.16304043e-10 -2.43639110e-10] [-4.30909802e-10 -8.16304043e-10 -2.43639110e-10] [ 4.05439162e-10 -5.52806312e-11 -4.09995781e-10] [-4.05439162e-10 5.52806312e-11 -4.09995781e-10] [-4.05439162e-10 -5.52806312e-11 4.09995781e-10] [ 4.05439162e-10 5.52806312e-11 4.09995781e-10] [-2.07224707e-09 -1.99880667e-10 8.88079715e-10] [ 2.07224707e-09 1.99880667e-10 8.88079715e-10] [ 2.07224707e-09 -1.99880667e-10 -8.88079715e-10] [-2.07224707e-09 1.99880667e-10 -8.88079715e-10] [-4.13214372e-09 -1.81153095e-09 3.31269890e-09] [ 4.13214372e-09 1.81153095e-09 3.31269890e-09] [ 4.13214372e-09 -1.81153095e-09 -3.31269890e-09] [-4.13214372e-09 1.81153095e-09 -3.31269890e-09] [-6.48425778e-09 -3.28956630e-09 -4.03040681e-09] [ 6.48425778e-09 3.28956630e-09 -4.03040681e-09] [ 6.48425778e-09 -3.28956630e-09 4.03040681e-09] [-6.48425778e-09 3.28956630e-09 4.03040681e-09] [ 3.45981890e-09 -1.70052927e-09 3.17382417e-09] [-3.45981890e-09 1.70052927e-09 3.17382417e-09] [-3.45981890e-09 -1.70052927e-09 -3.17382417e-09] [ 3.45981890e-09 1.70052927e-09 -3.17382417e-09] [ 8.05428699e-10 -5.08123891e-10 6.30462759e-10] [-8.05428699e-10 5.08123891e-10 6.30462759e-10] [-8.05428699e-10 -5.08123891e-10 -6.30462759e-10] [ 8.05428699e-10 5.08123891e-10 -6.30462759e-10] [-9.10182141e-10 -8.80696006e-10 2.37435212e-09] [ 9.10182141e-10 8.80696006e-10 2.37435212e-09] [ 9.10182141e-10 -8.80696006e-10 -2.37435212e-09] [-9.10182141e-10 8.80696006e-10 -2.37435212e-09] [-6.19352033e-10 -3.79442396e-10 -1.51703417e-09] [ 6.19352033e-10 3.79442396e-10 -1.51703417e-09] [ 6.19352033e-10 -3.79442396e-10 1.51703417e-09] [-6.19352033e-10 3.79442396e-10 1.51703417e-09] [ 5.89641617e-10 1.78417709e-09 1.14080497e-10] [-5.89641617e-10 -1.78417709e-09 1.14080497e-10] [-5.89641617e-10 1.78417709e-09 -1.14080497e-10] [ 5.89641617e-10 -1.78417709e-09 -1.14080497e-10] [-2.83856686e-10 -2.47843191e-09 6.22134382e-10] [ 2.83856686e-10 2.47843191e-09 6.22134382e-10] [ 2.83856686e-10 -2.47843191e-09 -6.22134382e-10] [-2.83856686e-10 2.47843191e-09 -6.22134382e-10] [ 8.23737571e-10 1.84799090e-11 -1.83903490e-09] [-8.23737571e-10 -1.84799090e-11 -1.83903490e-09] [-8.23737571e-10 1.84799090e-11 1.83903490e-09] [ 8.23737571e-10 -1.84799090e-11 1.83903490e-09] [ 6.23061016e-09 2.47423993e-10 7.43766984e-10] [-6.23061016e-09 -2.47423993e-10 7.43766984e-10] [-6.23061016e-09 2.47423993e-10 -7.43766984e-10] [ 6.23061016e-09 -2.47423993e-10 -7.43766984e-10] [-1.07954007e-10 -5.20803771e-10 7.04660294e-10] [ 1.07954007e-10 5.20803771e-10 7.04660294e-10] [ 1.07954007e-10 -5.20803771e-10 -7.04660294e-10] [-1.07954007e-10 5.20803771e-10 -7.04660294e-10] [ 3.12688195e-10 -7.65887137e-10 -1.54132530e-09] [-3.12688195e-10 7.65887137e-10 -1.54132530e-09] [-3.12688195e-10 -7.65887137e-10 1.54132530e-09] [ 3.12688195e-10 7.65887137e-10 1.54132530e-09] [ 1.48161076e-09 4.12048328e-09 -3.82084454e-09] [-1.48161076e-09 -4.12048328e-09 -3.82084454e-09] [-1.48161076e-09 4.12048328e-09 3.82084454e-09] [ 1.48161076e-09 -4.12048328e-09 3.82084454e-09] [ 2.91581051e-09 4.15074510e-09 8.29377566e-10] [-2.91581051e-09 -4.15074510e-09 8.29377566e-10] [-2.91581051e-09 4.15074510e-09 -8.29377566e-10] [ 2.91581051e-09 -4.15074510e-09 -8.29377566e-10]] stress = [ 2.13149610e-11 -2.39597236e-11 -1.14821615e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -1.5591160962940493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0