element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:22:53 -51.002251 3.737188 BFGS: 1 16:22:53 -53.016282 2.785392 BFGS: 2 16:22:53 -54.635206 1.778757 BFGS: 3 16:22:54 -55.902048 1.191056 BFGS: 4 16:22:54 -56.888498 1.068630 BFGS: 5 16:22:54 -57.576357 0.939339 BFGS: 6 16:22:54 -58.037585 1.022881 BFGS: 7 16:22:54 -58.607134 1.057601 BFGS: 8 16:22:54 -59.080573 1.014028 BFGS: 9 16:22:54 -59.335292 0.988826 BFGS: 10 16:22:55 -59.510050 1.000100 BFGS: 11 16:22:55 -59.642209 1.022791 BFGS: 12 16:22:55 -59.733088 1.036389 BFGS: 13 16:22:55 -59.799865 1.032140 BFGS: 14 16:22:55 -59.856943 1.013581 BFGS: 15 16:22:55 -59.910078 0.986917 BFGS: 16 16:22:55 -59.960795 0.956387 BFGS: 17 16:22:55 -60.009321 0.924449 BFGS: 18 16:22:55 -60.055590 0.892501 BFGS: 19 16:22:55 -60.099557 0.861336 BFGS: 20 16:22:55 -60.141275 0.831390 BFGS: 21 16:22:55 -60.180903 0.802875 BFGS: 22 16:22:55 -60.218674 0.775869 BFGS: 23 16:22:56 -60.254860 0.750359 BFGS: 24 16:22:56 -60.289741 0.726284 BFGS: 25 16:22:56 -60.323584 0.703551 BFGS: 26 16:22:56 -60.356623 0.682057 BFGS: 27 16:22:56 -60.389062 0.661694 BFGS: 28 16:22:56 -60.421066 0.642358 BFGS: 29 16:22:56 -60.452770 0.623954 BFGS: 30 16:22:56 -60.484276 0.606392 BFGS: 31 16:22:56 -60.515664 0.589594 BFGS: 32 16:22:56 -60.546995 0.573488 BFGS: 33 16:22:56 -60.578311 0.558012 BFGS: 34 16:22:57 -60.609641 0.543111 BFGS: 35 16:22:57 -60.641007 0.528736 BFGS: 36 16:22:57 -60.672420 0.514844 BFGS: 37 16:22:57 -60.703885 0.501397 BFGS: 38 16:22:57 -60.735402 0.488361 BFGS: 39 16:22:57 -60.766969 0.475707 BFGS: 40 16:22:57 -60.798579 0.463407 BFGS: 41 16:22:57 -60.830224 0.451437 BFGS: 42 16:22:57 -60.861892 0.439777 BFGS: 43 16:22:57 -60.893572 0.428407 BFGS: 44 16:22:58 -60.925251 0.417310 BFGS: 45 16:22:58 -60.956915 0.406469 BFGS: 46 16:22:58 -60.988550 0.395871 BFGS: 47 16:22:58 -61.020141 0.385503 BFGS: 48 16:22:58 -61.051672 0.375351 BFGS: 49 16:22:58 -61.083129 0.365407 BFGS: 50 16:22:58 -61.114495 0.355659 BFGS: 51 16:22:58 -61.145756 0.346098 BFGS: 52 16:22:58 -61.176895 0.336716 BFGS: 53 16:22:58 -61.207898 0.327505 BFGS: 54 16:22:58 -61.238749 0.318458 BFGS: 55 16:22:59 -61.269433 0.309567 BFGS: 56 16:22:59 -61.299935 0.300828 BFGS: 57 16:22:59 -61.330241 0.296339 BFGS: 58 16:22:59 -61.360336 0.293053 BFGS: 59 16:22:59 -61.390205 0.289854 BFGS: 60 16:22:59 -61.419832 0.288354 BFGS: 61 16:22:59 -61.449225 0.286687 BFGS: 62 16:22:59 -61.478362 0.284854 BFGS: 63 16:22:59 -61.507226 0.282859 BFGS: 64 16:22:59 -61.535801 0.280703 BFGS: 65 16:22:59 -61.564062 0.278459 BFGS: 66 16:22:59 -61.592020 0.276047 BFGS: 67 16:22:59 -61.619658 0.273471 BFGS: 68 16:22:59 -61.646961 0.270739 BFGS: 69 16:22:59 -61.673913 0.267857 BFGS: 70 16:22:59 -61.700502 0.264831 BFGS: 71 16:22:59 -61.726714 0.261667 BFGS: 72 16:23:00 -61.752537 0.258371 BFGS: 73 16:23:00 -61.777961 0.254950 BFGS: 74 16:23:00 -61.802984 0.251418 BFGS: 75 16:23:00 -61.827599 0.247784 BFGS: 76 16:23:00 -61.851793 0.244047 BFGS: 77 16:23:00 -61.875556 0.240210 BFGS: 78 16:23:00 -61.898876 0.236276 BFGS: 79 16:23:00 -61.921746 0.232249 BFGS: 80 16:23:00 -61.944156 0.228131 BFGS: 81 16:23:00 -61.966099 0.223928 BFGS: 82 16:23:00 -61.987569 0.219642 BFGS: 83 16:23:00 -62.008557 0.215279 BFGS: 84 16:23:00 -62.029059 0.210842 BFGS: 85 16:23:00 -62.049069 0.206336 BFGS: 86 16:23:01 -62.068581 0.201763 BFGS: 87 16:23:01 -62.087592 0.197129 BFGS: 88 16:23:01 -62.106097 0.192438 BFGS: 89 16:23:01 -62.124093 0.187692 BFGS: 90 16:23:01 -62.141576 0.182896 BFGS: 91 16:23:01 -62.158546 0.178055 BFGS: 92 16:23:01 -62.174999 0.173170 BFGS: 93 16:23:01 -62.190934 0.168248 BFGS: 94 16:23:01 -62.206352 0.163290 BFGS: 95 16:23:01 -62.221251 0.158301 BFGS: 96 16:23:01 -62.235634 0.153468 BFGS: 97 16:23:01 -62.249529 0.149165 BFGS: 98 16:23:01 -62.262936 0.144818 BFGS: 99 16:23:01 -62.275865 0.140429 BFGS: 100 16:23:01 -62.288322 0.136008 BFGS: 101 16:23:01 -62.300318 0.131564 BFGS: 102 16:23:01 -62.311860 0.127104 BFGS: 103 16:23:02 -62.322957 0.124890 BFGS: 104 16:23:02 -62.333615 0.126262 BFGS: 105 16:23:02 -62.343827 0.127528 BFGS: 106 16:23:02 -62.353604 0.128785 BFGS: 107 16:23:02 -62.362954 0.130031 BFGS: 108 16:23:02 -62.371900 0.131263 BFGS: 109 16:23:02 -62.380455 0.132466 BFGS: 110 16:23:02 -62.388621 0.133635 BFGS: 111 16:23:02 -62.396410 0.134750 BFGS: 112 16:23:02 -62.403831 0.135794 BFGS: 113 16:23:02 -62.410895 0.136811 BFGS: 114 16:23:02 -62.417613 0.137802 BFGS: 115 16:23:02 -62.423993 0.138764 BFGS: 116 16:23:02 -62.430045 0.139697 BFGS: 117 16:23:02 -62.435779 0.140601 BFGS: 118 16:23:02 -62.441203 0.141460 BFGS: 119 16:23:02 -62.446326 0.142261 BFGS: 120 16:23:02 -62.451159 0.143033 BFGS: 121 16:23:02 -62.455711 0.143775 BFGS: 122 16:23:02 -62.459991 0.144484 BFGS: 123 16:23:02 -62.464011 0.145161 BFGS: 124 16:23:02 -62.467781 0.145804 BFGS: 125 16:23:02 -62.471315 0.146414 BFGS: 126 16:23:02 -62.474623 0.146988 BFGS: 127 16:23:02 -62.477722 0.147514 BFGS: 128 16:23:02 -62.480624 0.147970 BFGS: 129 16:23:02 -62.483349 0.148388 BFGS: 130 16:23:02 -62.485917 0.148765 BFGS: 131 16:23:03 -62.488352 0.149100 BFGS: 132 16:23:03 -62.490680 0.149391 BFGS: 133 16:23:03 -62.492921 0.149414 BFGS: 134 16:23:03 -62.495100 0.149258 BFGS: 135 16:23:03 -62.497286 0.149020 BFGS: 136 16:23:03 -62.499547 0.148688 BFGS: 137 16:23:03 -62.501961 0.148246 BFGS: 138 16:23:03 -62.504621 0.147676 BFGS: 139 16:23:03 -62.507632 0.146954 BFGS: 140 16:23:03 -62.511116 0.146050 BFGS: 141 16:23:03 -62.515208 0.144932 BFGS: 142 16:23:03 -62.519800 0.143639 BFGS: 143 16:23:03 -62.524710 0.142244 BFGS: 144 16:23:03 -62.529963 0.140765 BFGS: 145 16:23:03 -62.535554 0.139109 BFGS: 146 16:23:03 -62.541485 0.137228 BFGS: 147 16:23:03 -62.547818 0.135220 BFGS: 148 16:23:03 -62.554535 0.132989 BFGS: 149 16:23:03 -62.561704 0.130724 BFGS: 150 16:23:03 -62.569287 0.128443 BFGS: 151 16:23:03 -62.577243 0.126157 BFGS: 152 16:23:03 -62.585526 0.123876 BFGS: 153 16:23:03 -62.594092 0.121608 BFGS: 154 16:23:03 -62.602899 0.119360 BFGS: 155 16:23:03 -62.611907 0.117136 BFGS: 156 16:23:03 -62.621077 0.114940 BFGS: 157 16:23:03 -62.630379 0.118660 BFGS: 158 16:23:03 -62.639781 0.122446 BFGS: 159 16:23:04 -62.649260 0.126116 BFGS: 160 16:23:04 -62.658796 0.129671 BFGS: 161 16:23:04 -62.668373 0.133113 BFGS: 162 16:23:04 -62.677980 0.136444 BFGS: 163 16:23:04 -62.687610 0.139667 BFGS: 164 16:23:04 -62.697259 0.142785 BFGS: 165 16:23:04 -62.706926 0.145801 BFGS: 166 16:23:04 -62.716615 0.148716 BFGS: 167 16:23:04 -62.726331 0.151533 BFGS: 168 16:23:04 -62.736081 0.154255 BFGS: 169 16:23:04 -62.745876 0.156882 BFGS: 170 16:23:04 -62.755726 0.159414 BFGS: 171 16:23:04 -62.765644 0.161906 BFGS: 172 16:23:04 -62.775657 0.164772 BFGS: 173 16:23:04 -62.785685 0.167372 BFGS: 174 16:23:04 -62.795741 0.169773 BFGS: 175 16:23:04 -62.805838 0.172005 BFGS: 176 16:23:04 -62.815985 0.174083 BFGS: 177 16:23:04 -62.826196 0.176010 BFGS: 178 16:23:04 -62.836455 0.177779 BFGS: 179 16:23:04 -62.846762 0.179389 BFGS: 180 16:23:04 -62.857118 0.180838 BFGS: 181 16:23:04 -62.867522 0.182118 BFGS: 182 16:23:04 -62.877968 0.183221 BFGS: 183 16:23:04 -62.888449 0.184137 BFGS: 184 16:23:04 -62.898955 0.184858 BFGS: 185 16:23:04 -62.909472 0.185374 BFGS: 186 16:23:04 -62.919982 0.185678 BFGS: 187 16:23:04 -62.930467 0.185765 BFGS: 188 16:23:05 -62.940905 0.185630 BFGS: 189 16:23:05 -62.951272 0.185273 BFGS: 190 16:23:05 -62.961544 0.184697 BFGS: 191 16:23:05 -62.971698 0.183907 BFGS: 192 16:23:05 -62.981709 0.182912 BFGS: 193 16:23:05 -62.991557 0.181725 BFGS: 194 16:23:05 -63.001223 0.180362 BFGS: 195 16:23:05 -63.010690 0.178840 BFGS: 196 16:23:05 -63.019946 0.177179 BFGS: 197 16:23:05 -63.028981 0.175266 BFGS: 198 16:23:05 -63.037767 0.172965 BFGS: 199 16:23:05 -63.046315 0.170543 BFGS: 200 16:23:05 -63.054622 0.168036 BFGS: 201 16:23:05 -63.062691 0.165467 BFGS: 202 16:23:05 -63.070523 0.162855 BFGS: 203 16:23:05 -63.078126 0.160217 BFGS: 204 16:23:05 -63.085506 0.157566 BFGS: 205 16:23:05 -63.092671 0.154914 BFGS: 206 16:23:05 -63.099632 0.152270 BFGS: 207 16:23:06 -63.106381 0.149655 BFGS: 208 16:23:06 -63.112931 0.147073 BFGS: 209 16:23:06 -63.119296 0.144531 BFGS: 210 16:23:06 -63.125487 0.142031 BFGS: 211 16:23:06 -63.131513 0.139575 BFGS: 212 16:23:06 -63.137386 0.137165 BFGS: 213 16:23:06 -63.143114 0.134801 BFGS: 214 16:23:06 -63.148706 0.132482 BFGS: 215 16:23:06 -63.154167 0.130207 BFGS: 216 16:23:06 -63.159506 0.127975 BFGS: 217 16:23:06 -63.164728 0.125785 BFGS: 218 16:23:06 -63.169839 0.123635 BFGS: 219 16:23:06 -63.174842 0.121523 BFGS: 220 16:23:06 -63.179744 0.119449 BFGS: 221 16:23:06 -63.184532 0.117189 BFGS: 222 16:23:06 -63.189236 0.114831 BFGS: 223 16:23:06 -63.193859 0.112410 BFGS: 224 16:23:06 -63.198418 0.109786 BFGS: 225 16:23:06 -63.202885 0.106780 BFGS: 226 16:23:06 -63.207283 0.103511 BFGS: 227 16:23:06 -63.211621 0.100000 BFGS: 228 16:23:06 -63.215862 0.096323 BFGS: 229 16:23:06 -63.219987 0.092455 BFGS: 230 16:23:06 -63.223980 0.088392 BFGS: 231 16:23:06 -63.227824 0.084138 BFGS: 232 16:23:07 -63.231504 0.079704 BFGS: 233 16:23:07 -63.235005 0.075098 BFGS: 234 16:23:07 -63.238316 0.070333 BFGS: 235 16:23:07 -63.241425 0.065463 BFGS: 236 16:23:07 -63.244338 0.060958 BFGS: 237 16:23:07 -63.247054 0.056344 BFGS: 238 16:23:07 -63.249563 0.051618 BFGS: 239 16:23:07 -63.251857 0.047655 BFGS: 240 16:23:07 -63.253945 0.043830 BFGS: 241 16:23:07 -63.255831 0.039939 BFGS: 242 16:23:07 -63.257513 0.036105 BFGS: 243 16:23:07 -63.258987 0.032216 BFGS: 244 16:23:07 -63.260250 0.028274 BFGS: 245 16:23:07 -63.261300 0.024276 BFGS: 246 16:23:07 -63.262136 0.020207 BFGS: 247 16:23:07 -63.262755 0.016036 BFGS: 248 16:23:07 -63.263157 0.011705 BFGS: 249 16:23:07 -63.263338 0.007038 BFGS: 250 16:23:07 -63.263363 0.005832 BFGS: 251 16:23:07 -63.263415 0.003588 BFGS: 252 16:23:07 -63.263469 0.001503 BFGS: 253 16:23:07 -63.263498 0.000573 BFGS: 254 16:23:08 -63.263505 0.001074 BFGS: 255 16:23:08 -63.263507 0.001088 BFGS: 256 16:23:08 -63.263508 0.000830 BFGS: 257 16:23:08 -63.263509 0.000452 BFGS: 258 16:23:08 -63.263509 0.000588 BFGS: 259 16:23:08 -63.263510 0.000632 BFGS: 260 16:23:08 -63.263510 0.000517 BFGS: 261 16:23:08 -63.263510 0.000252 BFGS: 262 16:23:08 -63.263510 0.000060 BFGS: 263 16:23:08 -63.263510 0.000040 BFGS: 264 16:23:08 -63.263510 0.000029 BFGS: 265 16:23:08 -63.263510 0.000015 BFGS: 266 16:23:08 -63.263510 0.000004 BFGS: 267 16:23:08 -63.263510 0.000003 BFGS: 268 16:23:08 -63.263510 0.000002 BFGS: 269 16:23:08 -63.263510 0.000001 BFGS: 270 16:23:08 -63.263510 0.000000 BFGS: 271 16:23:08 -63.263510 0.000000 BFGS: 272 16:23:08 -63.263510 0.000000 BFGS: 273 16:23:08 -63.263510 0.000000 Minimization converged after 273 steps. Maximum force component: 4.575265040256388e-09 eV/Angstrom Maximum stress component: 3.8363733401327554e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [8.66352311e-01 8.66352311e-01 0.00000000e+00] [1.33647689e-01 1.33647689e-01 0.00000000e+00] [1.33647689e-01 8.66352311e-01 0.00000000e+00] [8.66352311e-01 1.33647689e-01 1.01506560e-32] [6.33647689e-01 6.33647689e-01 5.00000000e-01] [3.66352311e-01 3.66352311e-01 5.00000000e-01] [3.66352311e-01 6.33647689e-01 5.00000000e-01] [6.33647689e-01 3.66352311e-01 5.00000000e-01] [6.34109474e-01 6.34109474e-01 0.00000000e+00] [3.65890526e-01 3.65890526e-01 3.38355199e-32] [3.65890526e-01 6.34109474e-01 1.74011245e-32] [6.34109474e-01 3.65890526e-01 1.36723121e-32] [8.65890526e-01 8.65890526e-01 5.00000000e-01] [1.34109474e-01 1.34109474e-01 5.00000000e-01] [1.34109474e-01 8.65890526e-01 5.00000000e-01] [8.65890526e-01 1.34109474e-01 5.00000000e-01] [3.00264228e-01 1.00143834e-32 0.00000000e+00] [6.99735772e-01 0.00000000e+00 3.03894934e-32] [9.16628166e-33 3.00264228e-01 3.15913273e-32] [4.54487526e-33 6.99735772e-01 0.00000000e+00] [1.99735772e-01 5.00000000e-01 5.00000000e-01] [8.00264228e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.99735772e-01 5.00000000e-01] [5.00000000e-01 8.00264228e-01 5.00000000e-01] [8.52595070e-01 1.84789557e-01 2.47666989e-01] [1.47404930e-01 8.15210443e-01 2.47666989e-01] [8.15210443e-01 8.52595070e-01 2.47666989e-01] [1.84789557e-01 1.47404930e-01 2.47666989e-01] [1.47404930e-01 1.84789557e-01 7.52333011e-01] [8.52595070e-01 8.15210443e-01 7.52333011e-01] [1.84789557e-01 8.52595070e-01 7.52333011e-01] [8.15210443e-01 1.47404930e-01 7.52333011e-01] [6.47404930e-01 3.15210443e-01 2.52333011e-01] [3.52595070e-01 6.84789557e-01 2.52333011e-01] [6.84789557e-01 6.47404930e-01 2.52333011e-01] [3.15210443e-01 3.52595070e-01 2.52333011e-01] [3.52595070e-01 3.15210443e-01 7.47666989e-01] [6.47404930e-01 6.84789557e-01 7.47666989e-01] [3.15210443e-01 6.47404930e-01 7.47666989e-01] [6.84789557e-01 3.52595070e-01 7.47666989e-01]] cellpar = Cell([[13.05358906517233, -9.406201330206787e-36, 7.418863002063997e-38], [-7.061847950050036e-36, 13.053589065172336, -5.675963575436971e-18], [-2.7254500872596264e-37, -2.5299094299330635e-18, 5.578195194287271]]) forces = [[ 3.75050998e-67 -6.43591630e-31 -5.50052514e-31] [-1.12628535e-30 9.65387446e-31 8.25078771e-31] [ 1.57291110e-67 -3.21795815e-31 3.43782821e-31] [ 1.93077489e-30 3.21795815e-31 8.25078771e-31] [-1.28718326e-30 1.28718326e-30 6.18809078e-31] [-3.21795815e-31 1.04583640e-30 8.25078771e-31] [-6.43591630e-31 1.28718326e-30 8.25078771e-31] [ 1.28718326e-30 4.82693723e-31 -2.09884958e-49] [-4.57526504e-09 -4.57526504e-09 1.98996749e-27] [ 4.57526504e-09 4.57526504e-09 -1.98969246e-27] [ 4.57526504e-09 -4.57526504e-09 1.99051754e-27] [-4.57526504e-09 4.57526504e-09 -1.98996749e-27] [ 4.57526504e-09 4.57526504e-09 -1.98982998e-27] [-4.57526504e-09 -4.57526504e-09 1.98979560e-27] [-4.57526504e-09 4.57526504e-09 -1.99051754e-27] [ 4.57526504e-09 -4.57526504e-09 1.98996749e-27] [ 1.49671480e-09 1.49671480e-09 -6.51076781e-28] [-1.49671480e-09 -1.49671480e-09 6.50526729e-28] [-1.49671480e-09 1.49671480e-09 -6.51351808e-28] [ 1.49671480e-09 -1.49671480e-09 6.51076781e-28] [-1.49671480e-09 -1.49671480e-09 6.50939268e-28] [ 1.49671480e-09 1.49671480e-09 -6.50526729e-28] [ 1.49671480e-09 -1.49671480e-09 6.51351808e-28] [-1.49671480e-09 1.49671480e-09 -6.51076781e-28] [-3.92543234e-10 1.60897908e-31 8.59457053e-33] [ 3.92543234e-10 -8.04489538e-32 4.29728526e-33] [ 1.25701490e-33 -3.92543234e-10 1.70685709e-28] [ 7.54208942e-33 3.92543234e-10 -1.70666371e-28] [ 3.92543234e-10 -1.60897908e-31 -8.59457053e-33] [-3.92543234e-10 8.04489538e-32 -8.59457053e-33] [-2.12361567e-46 3.92543234e-10 -1.70685709e-28] [ 2.12361567e-46 -3.92543234e-10 1.70668519e-28] [ 4.36550030e-09 -3.77616904e-09 -1.56563855e-09] [-4.36550030e-09 3.77616904e-09 -1.56563855e-09] [ 3.77616904e-09 4.36550030e-09 -1.56563855e-09] [-3.77616904e-09 -4.36550030e-09 -1.56563855e-09] [-4.36550030e-09 -3.77616904e-09 1.56563855e-09] [ 4.36550030e-09 3.77616904e-09 1.56563855e-09] [-3.77616904e-09 4.36550030e-09 1.56563855e-09] [ 3.77616904e-09 -4.36550030e-09 1.56563855e-09] [-4.36550030e-09 3.77616904e-09 1.56563855e-09] [ 4.36550030e-09 -3.77616904e-09 1.56563855e-09] [-3.77616904e-09 -4.36550030e-09 1.56563855e-09] [ 3.77616904e-09 4.36550030e-09 1.56563855e-09] [ 4.36550030e-09 3.77616904e-09 -1.56563855e-09] [-4.36550030e-09 -3.77616904e-09 -1.56563855e-09] [ 3.77616904e-09 -4.36550030e-09 -1.56563855e-09] [-3.77616904e-09 4.36550030e-09 -1.56563855e-09]] stress = [-1.44787017e-13 -1.44787017e-13 -3.83637334e-11 2.72917475e-29 1.69276556e-34 -1.20468774e-52] energy per atom = -1.3179897941670558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0