element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 15:05:32 -1208.271885 3.6154 BFGS: 1 15:05:32 -1215.784844 1.5437 BFGS: 2 15:05:32 -1216.930238 0.5540 BFGS: 3 15:05:32 -1217.535065 0.5912 BFGS: 4 15:05:32 -1218.008571 0.4798 BFGS: 5 15:05:32 -1218.253677 0.3845 BFGS: 6 15:05:32 -1218.448239 0.3369 BFGS: 7 15:05:32 -1218.553390 0.2964 BFGS: 8 15:05:33 -1218.596590 0.2738 BFGS: 9 15:05:33 -1218.615764 0.2629 BFGS: 10 15:05:33 -1218.628202 0.2566 BFGS: 11 15:05:33 -1218.641719 0.2515 BFGS: 12 15:05:33 -1218.658402 0.2478 BFGS: 13 15:05:33 -1218.678065 0.2466 BFGS: 14 15:05:33 -1218.700834 0.2462 BFGS: 15 15:05:33 -1218.725077 0.2440 BFGS: 16 15:05:34 -1218.751195 0.2396 BFGS: 17 15:05:34 -1218.778704 0.2457 BFGS: 18 15:05:34 -1218.807113 0.2515 BFGS: 19 15:05:34 -1218.836003 0.2527 BFGS: 20 15:05:34 -1218.865009 0.2504 BFGS: 21 15:05:34 -1218.893809 0.2454 BFGS: 22 15:05:35 -1218.922127 0.2384 BFGS: 23 15:05:35 -1218.949721 0.2296 BFGS: 24 15:05:35 -1218.976388 0.2195 BFGS: 25 15:05:35 -1219.001933 0.2083 BFGS: 26 15:05:35 -1219.026256 0.1963 BFGS: 27 15:05:35 -1219.049259 0.1836 BFGS: 28 15:05:36 -1219.070820 0.1704 BFGS: 29 15:05:36 -1219.090875 0.1568 BFGS: 30 15:05:36 -1219.109348 0.1427 BFGS: 31 15:05:36 -1219.126200 0.1283 BFGS: 32 15:05:36 -1219.141379 0.1136 BFGS: 33 15:05:36 -1219.154837 0.0987 BFGS: 34 15:05:37 -1219.166555 0.0839 BFGS: 35 15:05:37 -1219.176515 0.0689 BFGS: 36 15:05:38 -1219.184688 0.0538 BFGS: 37 15:05:38 -1219.191048 0.0386 BFGS: 38 15:05:38 -1219.195565 0.0300 BFGS: 39 15:05:38 -1219.198194 0.0239 BFGS: 40 15:05:39 -1219.198935 0.0172 BFGS: 41 15:05:39 -1219.199066 0.0144 BFGS: 42 15:05:39 -1219.199422 0.0021 BFGS: 43 15:05:39 -1219.199453 0.0005 BFGS: 44 15:05:39 -1219.199456 0.0003 BFGS: 45 15:05:39 -1219.199456 0.0002 BFGS: 46 15:05:40 -1219.199456 0.0001 BFGS: 47 15:05:40 -1219.199456 0.0000 BFGS: 48 15:05:40 -1219.199456 0.0000 BFGS: 49 15:05:40 -1219.199456 0.0000 BFGS: 50 15:05:40 -1219.199456 0.0000 BFGS: 51 15:05:41 -1219.199456 0.0000 BFGS: 52 15:05:41 -1219.199456 0.0000 BFGS: 53 15:05:41 -1219.199456 0.0000 Minimization converged after 53 steps. Maximum force component: 6.424104553725877e-09 eV/Angstrom Maximum stress component: 2.3944886351319872e-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', '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', '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 = [[0.25 0.60754958 0.10754958] [0.75 0.39245042 0.10754958] [0.75 0.60754958 0.89245042] [0.25 0.39245042 0.89245042] [0.10754958 0.25 0.60754958] [0.10754958 0.75 0.39245042] [0.89245042 0.75 0.60754958] [0.89245042 0.25 0.39245042] [0.60754958 0.10754958 0.25 ] [0.39245042 0.10754958 0.75 ] [0.60754958 0.89245042 0.75 ] [0.39245042 0.89245042 0.25 ] [0.25 0.89245042 0.39245042] [0.75 0.10754958 0.39245042] [0.75 0.89245042 0.60754958] [0.25 0.10754958 0.60754958] [0.39245042 0.25 0.89245042] [0.39245042 0.75 0.10754958] [0.60754958 0.75 0.89245042] [0.60754958 0.25 0.10754958] [0.89245042 0.39245042 0.25 ] [0.10754958 0.39245042 0.75 ] [0.89245042 0.60754958 0.75 ] [0.10754958 0.60754958 0.25 ] [0.25 0.58699524 0.91300476] [0.75 0.41300476 0.91300476] [0.75 0.58699524 0.08699524] [0.25 0.41300476 0.08699524] [0.91300476 0.25 0.58699524] [0.91300476 0.75 0.41300476] [0.08699524 0.75 0.58699524] [0.08699524 0.25 0.41300476] [0.58699524 0.91300476 0.25 ] [0.41300476 0.91300476 0.75 ] [0.58699524 0.08699524 0.75 ] [0.41300476 0.08699524 0.25 ] [0.25 0.91300476 0.58699524] [0.75 0.08699524 0.58699524] [0.75 0.91300476 0.41300476] [0.25 0.08699524 0.41300476] [0.58699524 0.25 0.91300476] [0.58699524 0.75 0.08699524] [0.41300476 0.75 0.91300476] [0.41300476 0.25 0.08699524] [0.91300476 0.58699524 0.25 ] [0.08699524 0.58699524 0.75 ] [0.91300476 0.41300476 0.75 ] [0.08699524 0.41300476 0.25 ] [0.22552317 0.22552317 0.00616232] [0.77447683 0.77447683 0.00616232] [0.77447683 0.22552317 0.99383768] [0.22552317 0.77447683 0.99383768] [0.00616232 0.22552317 0.22552317] [0.00616232 0.77447683 0.77447683] [0.99383768 0.77447683 0.22552317] [0.99383768 0.22552317 0.77447683] [0.22552317 0.00616232 0.22552317] [0.77447683 0.00616232 0.77447683] [0.22552317 0.99383768 0.77447683] [0.77447683 0.99383768 0.22552317] [0.72552317 0.72552317 0.49383768] [0.27447683 0.27447683 0.49383768] [0.72552317 0.27447683 0.50616232] [0.27447683 0.72552317 0.50616232] [0.72552317 0.50616232 0.27447683] [0.27447683 0.50616232 0.72552317] [0.27447683 0.49383768 0.27447683] [0.72552317 0.49383768 0.72552317] [0.50616232 0.72552317 0.27447683] [0.50616232 0.27447683 0.72552317] [0.49383768 0.72552317 0.72552317] [0.49383768 0.27447683 0.27447683] [0.06791273 0.06791273 0.65158259] [0.93208727 0.93208727 0.65158259] [0.93208727 0.06791273 0.34841741] [0.06791273 0.93208727 0.34841741] [0.65158259 0.06791273 0.06791273] [0.65158259 0.93208727 0.93208727] [0.34841741 0.93208727 0.06791273] [0.34841741 0.06791273 0.93208727] [0.06791273 0.65158259 0.06791273] [0.93208727 0.65158259 0.93208727] [0.06791273 0.34841741 0.93208727] [0.93208727 0.34841741 0.06791273] [0.56791273 0.56791273 0.84841741] [0.43208727 0.43208727 0.84841741] [0.56791273 0.43208727 0.15158259] [0.43208727 0.56791273 0.15158259] [0.56791273 0.15158259 0.43208727] [0.43208727 0.15158259 0.56791273] [0.43208727 0.84841741 0.43208727] [0.56791273 0.84841741 0.56791273] [0.15158259 0.56791273 0.43208727] [0.15158259 0.43208727 0.56791273] [0.84841741 0.56791273 0.56791273] [0.84841741 0.43208727 0.43208727] [0.48721157 0.84431697 0.31280266] [0.51278843 0.15568303 0.31280266] [0.51278843 0.84431697 0.68719734] [0.48721157 0.15568303 0.68719734] [0.31280266 0.48721157 0.84431697] [0.31280266 0.51278843 0.15568303] [0.68719734 0.51278843 0.84431697] [0.68719734 0.48721157 0.15568303] [0.84431697 0.31280266 0.48721157] [0.15568303 0.31280266 0.51278843] [0.84431697 0.68719734 0.51278843] [0.15568303 0.68719734 0.48721157] [0.34431697 0.98721157 0.18719734] [0.65568303 0.01278843 0.18719734] [0.34431697 0.01278843 0.81280266] [0.65568303 0.98721157 0.81280266] [0.98721157 0.81280266 0.65568303] [0.01278843 0.81280266 0.34431697] [0.01278843 0.18719734 0.65568303] [0.98721157 0.18719734 0.34431697] [0.81280266 0.34431697 0.01278843] [0.81280266 0.65568303 0.98721157] [0.18719734 0.34431697 0.98721157] [0.18719734 0.65568303 0.01278843] [0.01278843 0.65568303 0.18719734] [0.98721157 0.34431697 0.18719734] [0.98721157 0.65568303 0.81280266] [0.01278843 0.34431697 0.81280266] [0.18719734 0.01278843 0.65568303] [0.18719734 0.98721157 0.34431697] [0.81280266 0.98721157 0.65568303] [0.81280266 0.01278843 0.34431697] [0.65568303 0.18719734 0.01278843] [0.34431697 0.18719734 0.98721157] [0.65568303 0.81280266 0.98721157] [0.34431697 0.81280266 0.01278843] [0.15568303 0.51278843 0.31280266] [0.84431697 0.48721157 0.31280266] [0.15568303 0.48721157 0.68719734] [0.84431697 0.51278843 0.68719734] [0.51278843 0.68719734 0.84431697] [0.48721157 0.68719734 0.15568303] [0.48721157 0.31280266 0.84431697] [0.51278843 0.31280266 0.15568303] [0.68719734 0.15568303 0.48721157] [0.68719734 0.84431697 0.51278843] [0.31280266 0.15568303 0.51278843] [0.31280266 0.84431697 0.48721157]] cellpar = Cell([[12.774546950693722, 1.6374247091595648e-33, -4.570731076817999e-34], [-2.256892440028676e-32, 12.774546950693722, -1.3642532790451922e-18], [3.8413225722794842e-34, -1.3642532790451935e-18, 12.774546950693722]]) forces = [[-7.01009230e-42 4.03658293e-09 4.03658293e-09] [-1.67955678e-30 -4.03658293e-09 4.03658293e-09] [ 1.67955678e-30 4.03658293e-09 -4.03658293e-09] [-2.83425206e-30 -4.03658293e-09 -4.03658293e-09] [ 4.03658293e-09 -4.30875519e-28 4.03658293e-09] [ 4.03658293e-09 4.31925242e-28 -4.03658293e-09] [-4.03658293e-09 -4.29930768e-28 4.03658293e-09] [-4.03658293e-09 4.30665574e-28 -4.03658293e-09] [ 4.03658293e-09 4.03658293e-09 -4.31190436e-28] [-4.03658293e-09 4.03658293e-09 -4.30245685e-28] [ 4.03658293e-09 -4.03658293e-09 4.30035741e-28] [-4.03658293e-09 -4.03658293e-09 4.30245685e-28] [-8.39778389e-31 -4.03658293e-09 -4.03658293e-09] [ 1.25966758e-30 4.03658293e-09 -4.03658293e-09] [-1.67955678e-30 -4.03658293e-09 4.03658293e-09] [ 2.72927977e-30 4.03658293e-09 4.03658293e-09] [-4.03658293e-09 4.31085464e-28 -4.03658293e-09] [-4.03658293e-09 -4.32765020e-28 4.03658293e-09] [ 4.03658293e-09 4.32003971e-28 -4.03658293e-09] [ 4.03658293e-09 -4.29825796e-28 4.03658293e-09] [-4.03658293e-09 -4.03658293e-09 4.31518474e-28] [ 4.03658293e-09 -4.03658293e-09 4.31295408e-28] [-4.03658293e-09 4.03658293e-09 -4.29825796e-28] [ 4.03658293e-09 4.03658293e-09 -4.29405907e-28] [ 1.04972299e-31 6.42410455e-09 -6.42410455e-09] [ 2.09944597e-31 -6.42410455e-09 -6.42410455e-09] [-3.67403045e-31 6.42410455e-09 6.42410455e-09] [ 1.15427057e-41 -6.42410455e-09 6.42410455e-09] [-6.42410455e-09 -6.85850057e-28 6.42410455e-09] [-6.42410455e-09 6.86217460e-28 -6.42410455e-09] [ 6.42410455e-09 -6.86479891e-28 6.42410455e-09] [ 6.42410455e-09 6.86138731e-28 -6.42410455e-09] [ 6.42410455e-09 -6.42410455e-09 6.86269946e-28] [-6.42410455e-09 -6.42410455e-09 6.86164974e-28] [ 6.42410455e-09 6.42410455e-09 -6.86269946e-28] [-6.42410455e-09 6.42410455e-09 -6.86007516e-28] [-1.04972299e-31 -6.42410455e-09 6.42410455e-09] [-4.19889195e-31 6.42410455e-09 6.42410455e-09] [ 1.31215373e-31 -6.42410455e-09 -6.42410455e-09] [ 7.87292240e-32 6.42410455e-09 -6.42410455e-09] [ 6.42410455e-09 6.85850057e-28 -6.42410455e-09] [ 6.42410455e-09 -6.86269946e-28 6.42410455e-09] [-6.42410455e-09 6.86532377e-28 -6.42410455e-09] [-6.42410455e-09 -6.86046880e-28 6.42410455e-09] [-6.42410455e-09 6.42410455e-09 -6.86269946e-28] [ 6.42410455e-09 6.42410455e-09 -6.86217460e-28] [-6.42410455e-09 -6.42410455e-09 6.86217460e-28] [ 6.42410455e-09 -6.42410455e-09 6.85850057e-28] [ 4.10452785e-09 4.10452785e-09 4.89665113e-09] [-4.10452785e-09 -4.10452785e-09 4.89665113e-09] [-4.10452785e-09 4.10452785e-09 -4.89665113e-09] [ 4.10452785e-09 -4.10452785e-09 -4.89665113e-09] [ 4.89665113e-09 4.10452785e-09 4.10452785e-09] [ 4.89665113e-09 -4.10452785e-09 -4.10452785e-09] [-4.89665113e-09 -4.10452785e-09 4.10452785e-09] [-4.89665113e-09 4.10452785e-09 -4.10452785e-09] [ 4.10452785e-09 4.89665113e-09 4.10452785e-09] [-4.10452785e-09 4.89665113e-09 -4.10452785e-09] [ 4.10452785e-09 -4.89665113e-09 -4.10452785e-09] [-4.10452785e-09 -4.89665113e-09 4.10452785e-09] [ 4.10452785e-09 4.10452785e-09 -4.89665113e-09] [-4.10452785e-09 -4.10452785e-09 -4.89665113e-09] [ 4.10452785e-09 -4.10452785e-09 4.89665113e-09] [-4.10452785e-09 4.10452785e-09 4.89665113e-09] [ 4.10452785e-09 4.89665113e-09 -4.10452785e-09] [-4.10452785e-09 4.89665113e-09 4.10452785e-09] [-4.10452785e-09 -4.89665113e-09 -4.10452785e-09] [ 4.10452785e-09 -4.89665113e-09 4.10452785e-09] [ 4.89665113e-09 4.10452785e-09 -4.10452785e-09] [ 4.89665113e-09 -4.10452785e-09 4.10452785e-09] [-4.89665113e-09 4.10452785e-09 4.10452785e-09] [-4.89665113e-09 -4.10452785e-09 -4.10452785e-09] [-3.01359341e-09 -3.01359341e-09 7.34430383e-10] [ 3.01359341e-09 3.01359341e-09 7.34430383e-10] [ 3.01359341e-09 -3.01359341e-09 -7.34430383e-10] [-3.01359341e-09 3.01359341e-09 -7.34430383e-10] [ 7.34430383e-10 -3.01359341e-09 -3.01359341e-09] [ 7.34430383e-10 3.01359341e-09 3.01359341e-09] [-7.34430383e-10 3.01359341e-09 -3.01359341e-09] [-7.34430383e-10 -3.01359341e-09 3.01359341e-09] [-3.01359341e-09 7.34430383e-10 -3.01359341e-09] [ 3.01359341e-09 7.34430383e-10 3.01359341e-09] [-3.01359341e-09 -7.34430383e-10 3.01359341e-09] [ 3.01359341e-09 -7.34430383e-10 -3.01359341e-09] [-3.01359341e-09 -3.01359341e-09 -7.34430383e-10] [ 3.01359341e-09 3.01359341e-09 -7.34430383e-10] [-3.01359341e-09 3.01359341e-09 7.34430383e-10] [ 3.01359341e-09 -3.01359341e-09 7.34430383e-10] [-3.01359341e-09 7.34430383e-10 3.01359341e-09] [ 3.01359341e-09 7.34430383e-10 -3.01359341e-09] [ 3.01359341e-09 -7.34430383e-10 3.01359341e-09] [-3.01359341e-09 -7.34430383e-10 -3.01359341e-09] [ 7.34430383e-10 -3.01359341e-09 3.01359341e-09] [ 7.34430383e-10 3.01359341e-09 -3.01359341e-09] [-7.34430383e-10 -3.01359341e-09 -3.01359341e-09] [-7.34430383e-10 3.01359341e-09 3.01359341e-09] [-2.05786054e-09 3.44731537e-10 2.09799365e-09] [ 2.05786054e-09 -3.44731537e-10 2.09799365e-09] [ 2.05786054e-09 3.44731537e-10 -2.09799365e-09] [-2.05786054e-09 -3.44731537e-10 -2.09799365e-09] [ 2.09799365e-09 -2.05786054e-09 3.44731537e-10] [ 2.09799365e-09 2.05786054e-09 -3.44731537e-10] [-2.09799365e-09 2.05786054e-09 3.44731537e-10] [-2.09799365e-09 -2.05786054e-09 -3.44731537e-10] [ 3.44731537e-10 2.09799365e-09 -2.05786054e-09] [-3.44731537e-10 2.09799365e-09 2.05786054e-09] [ 3.44731537e-10 -2.09799365e-09 2.05786054e-09] [-3.44731537e-10 -2.09799365e-09 -2.05786054e-09] [ 3.44731537e-10 -2.05786054e-09 -2.09799365e-09] [-3.44731537e-10 2.05786054e-09 -2.09799365e-09] [ 3.44731537e-10 2.05786054e-09 2.09799365e-09] [-3.44731537e-10 -2.05786054e-09 2.09799365e-09] [-2.05786054e-09 2.09799365e-09 -3.44731537e-10] [ 2.05786054e-09 2.09799365e-09 3.44731537e-10] [ 2.05786054e-09 -2.09799365e-09 -3.44731537e-10] [-2.05786054e-09 -2.09799365e-09 3.44731537e-10] [ 2.09799365e-09 3.44731537e-10 2.05786054e-09] [ 2.09799365e-09 -3.44731537e-10 -2.05786054e-09] [-2.09799365e-09 3.44731537e-10 -2.05786054e-09] [-2.09799365e-09 -3.44731537e-10 2.05786054e-09] [ 2.05786054e-09 -3.44731537e-10 -2.09799365e-09] [-2.05786054e-09 3.44731537e-10 -2.09799365e-09] [-2.05786054e-09 -3.44731537e-10 2.09799365e-09] [ 2.05786054e-09 3.44731537e-10 2.09799365e-09] [-2.09799365e-09 2.05786054e-09 -3.44731537e-10] [-2.09799365e-09 -2.05786054e-09 3.44731537e-10] [ 2.09799365e-09 -2.05786054e-09 -3.44731537e-10] [ 2.09799365e-09 2.05786054e-09 3.44731537e-10] [-3.44731537e-10 -2.09799365e-09 2.05786054e-09] [ 3.44731537e-10 -2.09799365e-09 -2.05786054e-09] [-3.44731537e-10 2.09799365e-09 -2.05786054e-09] [ 3.44731537e-10 2.09799365e-09 2.05786054e-09] [-3.44731537e-10 2.05786054e-09 2.09799365e-09] [ 3.44731537e-10 -2.05786054e-09 2.09799365e-09] [-3.44731537e-10 -2.05786054e-09 -2.09799365e-09] [ 3.44731537e-10 2.05786054e-09 -2.09799365e-09] [ 2.05786054e-09 -2.09799365e-09 3.44731537e-10] [-2.05786054e-09 -2.09799365e-09 -3.44731537e-10] [-2.05786054e-09 2.09799365e-09 3.44731537e-10] [ 2.05786054e-09 2.09799365e-09 -3.44731537e-10] [-2.09799365e-09 -3.44731537e-10 -2.05786054e-09] [-2.09799365e-09 3.44731537e-10 2.05786054e-09] [ 2.09799365e-09 -3.44731537e-10 2.05786054e-09] [ 2.09799365e-09 3.44731537e-10 -2.05786054e-09]] stress = [-2.39448864e-11 -2.39448864e-11 -2.39448864e-11 -3.02616147e-29 -2.01417953e-34 -5.30945107e-53] energy per atom = -8.466662888410797 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0