element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 20:48:08 -109.555558 1.0387 BFGS: 1 20:48:08 -110.050814 0.8272 BFGS: 2 20:48:09 -110.746960 0.1990 BFGS: 3 20:48:09 -110.768451 0.1807 BFGS: 4 20:48:09 -110.825467 0.1423 BFGS: 5 20:48:09 -110.827813 0.1425 BFGS: 6 20:48:09 -110.838534 0.1407 BFGS: 7 20:48:09 -110.847608 0.1363 BFGS: 8 20:48:09 -110.863524 0.1370 BFGS: 9 20:48:09 -110.881965 0.1491 BFGS: 10 20:48:09 -110.902561 0.1489 BFGS: 11 20:48:09 -110.924945 0.1577 BFGS: 12 20:48:09 -110.948032 0.1571 BFGS: 13 20:48:09 -110.970691 0.1500 BFGS: 14 20:48:09 -110.991983 0.1385 BFGS: 15 20:48:09 -111.011253 0.1243 BFGS: 16 20:48:09 -111.028078 0.1086 BFGS: 17 20:48:09 -111.042446 0.0919 BFGS: 18 20:48:09 -111.054238 0.0760 BFGS: 19 20:48:09 -111.063520 0.0636 BFGS: 20 20:48:09 -111.070656 0.0587 BFGS: 21 20:48:09 -111.075798 0.0576 BFGS: 22 20:48:09 -111.079948 0.0547 BFGS: 23 20:48:09 -111.083897 0.0482 BFGS: 24 20:48:09 -111.086017 0.0421 BFGS: 25 20:48:09 -111.088177 0.0341 BFGS: 26 20:48:09 -111.090628 0.0276 BFGS: 27 20:48:09 -111.092622 0.0260 BFGS: 28 20:48:09 -111.093505 0.0198 BFGS: 29 20:48:09 -111.093851 0.0137 BFGS: 30 20:48:09 -111.094158 0.0141 BFGS: 31 20:48:09 -111.094604 0.0160 BFGS: 32 20:48:09 -111.095044 0.0149 BFGS: 33 20:48:09 -111.095362 0.0149 BFGS: 34 20:48:09 -111.095561 0.0120 BFGS: 35 20:48:09 -111.095702 0.0098 BFGS: 36 20:48:09 -111.095785 0.0090 BFGS: 37 20:48:09 -111.095824 0.0082 BFGS: 38 20:48:09 -111.095853 0.0077 BFGS: 39 20:48:09 -111.095901 0.0072 BFGS: 40 20:48:09 -111.095980 0.0068 BFGS: 41 20:48:09 -111.096089 0.0083 BFGS: 42 20:48:09 -111.096221 0.0109 BFGS: 43 20:48:09 -111.096404 0.0147 BFGS: 44 20:48:09 -111.096750 0.0200 BFGS: 45 20:48:09 -111.097516 0.0278 BFGS: 46 20:48:09 -111.099243 0.0379 BFGS: 47 20:48:09 -111.101172 0.0432 BFGS: 48 20:48:09 -111.102953 0.0431 BFGS: 49 20:48:09 -111.104887 0.0360 BFGS: 50 20:48:09 -111.106624 0.0232 BFGS: 51 20:48:09 -111.107567 0.0038 BFGS: 52 20:48:09 -111.107599 0.0014 BFGS: 53 20:48:09 -111.107605 0.0002 BFGS: 54 20:48:09 -111.107605 0.0001 BFGS: 55 20:48:09 -111.107605 0.0000 BFGS: 56 20:48:09 -111.107605 0.0000 BFGS: 57 20:48:09 -111.107605 0.0000 BFGS: 58 20:48:09 -111.107605 0.0000 BFGS: 59 20:48:09 -111.107605 0.0000 Minimization converged after 59 steps. Maximum force component: 6.6288512445099815e-09 eV/Angstrom Maximum stress component: 2.3595639197556345e-10 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 = [[0.55555605 0.74796881 0.16888166] [0.94444395 0.25203119 0.66888166] [0.44444395 0.24796881 0.33111834] [0.05555605 0.75203119 0.83111834] [0.16888166 0.55555605 0.74796881] [0.66888166 0.94444395 0.25203119] [0.33111834 0.44444395 0.24796881] [0.83111834 0.05555605 0.75203119] [0.74796881 0.16888166 0.55555605] [0.25203119 0.66888166 0.94444395] [0.24796881 0.33111834 0.44444395] [0.75203119 0.83111834 0.05555605] [0.44444395 0.25203119 0.83111834] [0.05555605 0.74796881 0.33111834] [0.55555605 0.75203119 0.66888166] [0.94444395 0.24796881 0.16888166] [0.83111834 0.44444395 0.25203119] [0.33111834 0.05555605 0.74796881] [0.66888166 0.55555605 0.75203119] [0.16888166 0.94444395 0.24796881] [0.25203119 0.83111834 0.44444395] [0.74796881 0.33111834 0.05555605] [0.75203119 0.66888166 0.55555605] [0.24796881 0.16888166 0.94444395] [0.71737006 0.58163369 0.07055368] [0.78262994 0.41836631 0.57055368] [0.28262994 0.08163369 0.42944632] [0.21737006 0.91836631 0.92944632] [0.07055368 0.71737006 0.58163369] [0.57055368 0.78262994 0.41836631] [0.42944632 0.28262994 0.08163369] [0.92944632 0.21737006 0.91836631] [0.58163369 0.07055368 0.71737006] [0.41836631 0.57055368 0.78262994] [0.08163369 0.42944632 0.28262994] [0.91836631 0.92944632 0.21737006] [0.28262994 0.41836631 0.92944632] [0.21737006 0.58163369 0.42944632] [0.71737006 0.91836631 0.57055368] [0.78262994 0.08163369 0.07055368] [0.92944632 0.28262994 0.41836631] [0.42944632 0.21737006 0.58163369] [0.57055368 0.71737006 0.91836631] [0.07055368 0.78262994 0.08163369] [0.41836631 0.92944632 0.28262994] [0.58163369 0.42944632 0.21737006] [0.91836631 0.57055368 0.71737006] [0.08163369 0.07055368 0.78262994] [0.64869325 0.71648304 0.04945717] [0.85130675 0.28351696 0.54945717] [0.35130675 0.21648304 0.45054283] [0.14869325 0.78351696 0.95054283] [0.04945717 0.64869325 0.71648304] [0.54945717 0.85130675 0.28351696] [0.45054283 0.35130675 0.21648304] [0.95054283 0.14869325 0.78351696] [0.71648304 0.04945717 0.64869325] [0.28351696 0.54945717 0.85130675] [0.21648304 0.45054283 0.35130675] [0.78351696 0.95054283 0.14869325] [0.35130675 0.28351696 0.95054283] [0.14869325 0.71648304 0.45054283] [0.64869325 0.78351696 0.54945717] [0.85130675 0.21648304 0.04945717] [0.95054283 0.35130675 0.28351696] [0.45054283 0.14869325 0.71648304] [0.54945717 0.64869325 0.78351696] [0.04945717 0.85130675 0.21648304] [0.28351696 0.95054283 0.35130675] [0.71648304 0.45054283 0.14869325] [0.78351696 0.54945717 0.64869325] [0.21648304 0.04945717 0.85130675]] cellpar = Cell([[10.373361591968273, -1.0407637331095134e-36, 0.0], [1.3467911816807058e-36, 10.373361591968273, 0.0], [0.0, 0.0, 10.373361591968273]]) forces = [[ 6.62885124e-09 -1.93015790e-09 -3.89577039e-09] [-6.62885124e-09 1.93015790e-09 -3.89577039e-09] [-6.62885124e-09 -1.93015790e-09 3.89577039e-09] [ 6.62885124e-09 1.93015790e-09 3.89577039e-09] [-3.89577039e-09 6.62885124e-09 -1.93015790e-09] [-3.89577039e-09 -6.62885124e-09 1.93015790e-09] [ 3.89577039e-09 -6.62885124e-09 -1.93015790e-09] [ 3.89577039e-09 6.62885124e-09 1.93015790e-09] [-1.93015790e-09 -3.89577039e-09 6.62885124e-09] [ 1.93015790e-09 -3.89577039e-09 -6.62885124e-09] [-1.93015790e-09 3.89577039e-09 -6.62885124e-09] [ 1.93015790e-09 3.89577039e-09 6.62885124e-09] [-6.62885124e-09 1.93015790e-09 3.89577039e-09] [ 6.62885124e-09 -1.93015790e-09 3.89577039e-09] [ 6.62885124e-09 1.93015790e-09 -3.89577039e-09] [-6.62885124e-09 -1.93015790e-09 -3.89577039e-09] [ 3.89577039e-09 -6.62885124e-09 1.93015790e-09] [ 3.89577039e-09 6.62885124e-09 -1.93015790e-09] [-3.89577039e-09 6.62885124e-09 1.93015790e-09] [-3.89577039e-09 -6.62885124e-09 -1.93015790e-09] [ 1.93015790e-09 3.89577039e-09 -6.62885124e-09] [-1.93015790e-09 3.89577039e-09 6.62885124e-09] [ 1.93015790e-09 -3.89577039e-09 6.62885124e-09] [-1.93015790e-09 -3.89577039e-09 -6.62885124e-09] [ 4.39315043e-09 1.66392822e-09 -1.62018683e-09] [-4.39315043e-09 -1.66392822e-09 -1.62018683e-09] [-4.39315043e-09 1.66392822e-09 1.62018683e-09] [ 4.39315043e-09 -1.66392822e-09 1.62018683e-09] [-1.62018683e-09 4.39315043e-09 1.66392822e-09] [-1.62018683e-09 -4.39315043e-09 -1.66392822e-09] [ 1.62018683e-09 -4.39315043e-09 1.66392822e-09] [ 1.62018683e-09 4.39315043e-09 -1.66392822e-09] [ 1.66392822e-09 -1.62018683e-09 4.39315043e-09] [-1.66392822e-09 -1.62018683e-09 -4.39315043e-09] [ 1.66392822e-09 1.62018683e-09 -4.39315043e-09] [-1.66392822e-09 1.62018683e-09 4.39315043e-09] [-4.39315043e-09 -1.66392822e-09 1.62018683e-09] [ 4.39315043e-09 1.66392822e-09 1.62018683e-09] [ 4.39315043e-09 -1.66392822e-09 -1.62018683e-09] [-4.39315043e-09 1.66392822e-09 -1.62018683e-09] [ 1.62018683e-09 -4.39315043e-09 -1.66392822e-09] [ 1.62018683e-09 4.39315043e-09 1.66392822e-09] [-1.62018683e-09 4.39315043e-09 -1.66392822e-09] [-1.62018683e-09 -4.39315043e-09 1.66392822e-09] [-1.66392822e-09 1.62018683e-09 -4.39315043e-09] [ 1.66392822e-09 1.62018683e-09 4.39315043e-09] [-1.66392822e-09 -1.62018683e-09 4.39315043e-09] [ 1.66392822e-09 -1.62018683e-09 -4.39315043e-09] [-5.67028299e-09 -3.90827294e-09 -8.71272448e-11] [ 5.67028299e-09 3.90827294e-09 -8.71272448e-11] [ 5.67028299e-09 -3.90827294e-09 8.71272448e-11] [-5.67028299e-09 3.90827294e-09 8.71272448e-11] [-8.71272448e-11 -5.67028299e-09 -3.90827294e-09] [-8.71272448e-11 5.67028299e-09 3.90827294e-09] [ 8.71272448e-11 5.67028299e-09 -3.90827294e-09] [ 8.71272448e-11 -5.67028299e-09 3.90827294e-09] [-3.90827294e-09 -8.71272448e-11 -5.67028299e-09] [ 3.90827294e-09 -8.71272448e-11 5.67028299e-09] [-3.90827294e-09 8.71272448e-11 5.67028299e-09] [ 3.90827294e-09 8.71272448e-11 -5.67028299e-09] [ 5.67028299e-09 3.90827294e-09 8.71272448e-11] [-5.67028299e-09 -3.90827294e-09 8.71272448e-11] [-5.67028299e-09 3.90827294e-09 -8.71272448e-11] [ 5.67028299e-09 -3.90827294e-09 -8.71272448e-11] [ 8.71272448e-11 5.67028299e-09 3.90827294e-09] [ 8.71272448e-11 -5.67028299e-09 -3.90827294e-09] [-8.71272448e-11 -5.67028299e-09 3.90827294e-09] [-8.71272448e-11 5.67028299e-09 -3.90827294e-09] [ 3.90827294e-09 8.71272448e-11 5.67028299e-09] [-3.90827294e-09 8.71272448e-11 -5.67028299e-09] [ 3.90827294e-09 -8.71272448e-11 -5.67028299e-09] [-3.90827294e-09 -8.71272448e-11 5.67028299e-09]] stress = [-2.35956392e-10 -2.35956392e-10 -2.35956392e-10 0.00000000e+00 0.00000000e+00 -2.44365643e-33] energy per atom = -1.5431611795156903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0