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 17:26:44 -1208.271885 3.615433 BFGS: 1 17:26:45 -1215.784844 1.543724 BFGS: 2 17:26:45 -1216.930238 0.553970 BFGS: 3 17:26:46 -1217.535065 0.591187 BFGS: 4 17:26:46 -1218.008571 0.479784 BFGS: 5 17:26:46 -1218.253677 0.384533 BFGS: 6 17:26:46 -1218.448239 0.336892 BFGS: 7 17:26:47 -1218.553390 0.296361 BFGS: 8 17:26:47 -1218.596590 0.273843 BFGS: 9 17:26:48 -1218.615764 0.262894 BFGS: 10 17:26:49 -1218.628202 0.256570 BFGS: 11 17:26:50 -1218.641719 0.251451 BFGS: 12 17:26:50 -1218.658402 0.247817 BFGS: 13 17:26:51 -1218.678065 0.246592 BFGS: 14 17:26:51 -1218.700834 0.246159 BFGS: 15 17:26:52 -1218.725077 0.243985 BFGS: 16 17:26:53 -1218.751195 0.239565 BFGS: 17 17:26:54 -1218.778704 0.245704 BFGS: 18 17:26:54 -1218.807113 0.251543 BFGS: 19 17:26:55 -1218.836003 0.252724 BFGS: 20 17:26:56 -1218.865009 0.250425 BFGS: 21 17:26:56 -1218.893809 0.245445 BFGS: 22 17:26:57 -1218.922127 0.238358 BFGS: 23 17:26:57 -1218.949721 0.229604 BFGS: 24 17:26:58 -1218.976388 0.219475 BFGS: 25 17:26:58 -1219.001933 0.208322 BFGS: 26 17:26:59 -1219.026256 0.196344 BFGS: 27 17:26:59 -1219.049259 0.183643 BFGS: 28 17:27:00 -1219.070820 0.170446 BFGS: 29 17:27:00 -1219.090875 0.156788 BFGS: 30 17:27:01 -1219.109348 0.142740 BFGS: 31 17:27:01 -1219.126200 0.128345 BFGS: 32 17:27:02 -1219.141379 0.113649 BFGS: 33 17:27:03 -1219.154837 0.098727 BFGS: 34 17:27:03 -1219.166555 0.083880 BFGS: 35 17:27:04 -1219.176515 0.068888 BFGS: 36 17:27:04 -1219.184688 0.053769 BFGS: 37 17:27:05 -1219.191048 0.038564 BFGS: 38 17:27:05 -1219.195565 0.029984 BFGS: 39 17:27:06 -1219.198194 0.023922 BFGS: 40 17:27:06 -1219.198935 0.017233 BFGS: 41 17:27:07 -1219.199066 0.014372 BFGS: 42 17:27:07 -1219.199422 0.002114 BFGS: 43 17:27:08 -1219.199453 0.000545 BFGS: 44 17:27:08 -1219.199456 0.000267 BFGS: 45 17:27:08 -1219.199456 0.000208 BFGS: 46 17:27:08 -1219.199456 0.000090 BFGS: 47 17:27:08 -1219.199456 0.000023 BFGS: 48 17:27:08 -1219.199456 0.000005 BFGS: 49 17:27:08 -1219.199456 0.000001 BFGS: 50 17:27:09 -1219.199456 0.000000 BFGS: 51 17:27:09 -1219.199456 0.000000 BFGS: 52 17:27:09 -1219.199456 0.000000 BFGS: 53 17:27:09 -1219.199456 0.000000 Minimization converged after 53 steps. Maximum force component: 6.424141832210573e-09 eV/Angstrom Maximum stress component: 2.3944298782300157e-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, 5.729978991670366e-33, 1.2571082210153674e-32], [-3.0154970698990125e-33, 12.774546950693722, -2.4177997292081906e-19], [-2.6148626614886037e-32, -2.4177997292074616e-19, 12.774546950693722]]) forces = [[ 3.35911356e-30 4.03656901e-09 4.03656901e-09] [ 1.67955678e-30 -4.03656901e-09 4.03656901e-09] [-5.24861493e-31 4.03656901e-09 -4.03656901e-09] [ 3.35911356e-30 -4.03656901e-09 -4.03656901e-09] [ 4.03656901e-09 -7.72386950e-29 4.03656901e-09] [ 4.03656901e-09 7.47193598e-29 -4.03656901e-09] [-4.03656901e-09 -7.63989166e-29 4.03656901e-09] [-4.03656901e-09 7.58740551e-29 -4.03656901e-09] [ 4.03656901e-09 4.03656901e-09 -7.97580301e-29] [-4.03656901e-09 4.03656901e-09 -7.78685287e-29] [ 4.03656901e-09 -4.03656901e-09 7.63989166e-29] [-4.03656901e-09 -4.03656901e-09 7.63989166e-29] [-1.67955678e-30 -4.03656901e-09 -4.03656901e-09] [-2.41436287e-30 4.03656901e-09 -4.03656901e-09] [ 8.39778389e-31 -4.03656901e-09 4.03656901e-09] [-1.67955678e-30 4.03656901e-09 4.03656901e-09] [-4.03656901e-09 7.57690828e-29 -4.03656901e-09] [-4.03656901e-09 -7.47193598e-29 4.03656901e-09] [ 4.03656901e-09 7.63989166e-29 -4.03656901e-09] [ 4.03656901e-09 -7.72386950e-29 4.03656901e-09] [-4.03656901e-09 -4.03656901e-09 7.97580301e-29] [ 4.03656901e-09 -4.03656901e-09 7.72386950e-29] [-4.03656901e-09 4.03656901e-09 -7.57690828e-29] [ 4.03656901e-09 4.03656901e-09 -7.63989166e-29] [ 1.16333288e-41 6.42414183e-09 -6.42414183e-09] [ 4.19889195e-31 -6.42414183e-09 -6.42414183e-09] [-5.24861493e-31 6.42414183e-09 6.42414183e-09] [-4.19889195e-31 -6.42414183e-09 6.42414183e-09] [-6.42414183e-09 -1.21509053e-28 6.42414183e-09] [-6.42414183e-09 1.21587783e-28 -6.42414183e-09] [ 6.42414183e-09 -1.21797727e-28 6.42414183e-09] [ 6.42414183e-09 1.21692755e-28 -6.42414183e-09] [ 6.42414183e-09 -6.42414183e-09 1.21797727e-28] [-6.42414183e-09 -6.42414183e-09 1.21797727e-28] [ 6.42414183e-09 6.42414183e-09 -1.21902700e-28] [-6.42414183e-09 6.42414183e-09 -1.21797727e-28] [-2.09944597e-31 -6.42414183e-09 6.42414183e-09] [-3.14916896e-31 6.42414183e-09 6.42414183e-09] [-2.09944597e-31 -6.42414183e-09 -6.42414183e-09] [ 2.09944597e-31 6.42414183e-09 -6.42414183e-09] [ 6.42414183e-09 1.21561540e-28 -6.42414183e-09] [ 6.42414183e-09 -1.21587783e-28 6.42414183e-09] [-6.42414183e-09 1.21587783e-28 -6.42414183e-09] [-6.42414183e-09 -1.21587783e-28 6.42414183e-09] [-6.42414183e-09 6.42414183e-09 -1.22007672e-28] [ 6.42414183e-09 6.42414183e-09 -1.22007672e-28] [-6.42414183e-09 -6.42414183e-09 1.22033915e-28] [ 6.42414183e-09 -6.42414183e-09 1.22007672e-28] [ 4.10452565e-09 4.10452565e-09 4.89668536e-09] [-4.10452565e-09 -4.10452565e-09 4.89668536e-09] [-4.10452565e-09 4.10452565e-09 -4.89668536e-09] [ 4.10452565e-09 -4.10452565e-09 -4.89668536e-09] [ 4.89668536e-09 4.10452565e-09 4.10452565e-09] [ 4.89668536e-09 -4.10452565e-09 -4.10452565e-09] [-4.89668536e-09 -4.10452565e-09 4.10452565e-09] [-4.89668536e-09 4.10452565e-09 -4.10452565e-09] [ 4.10452565e-09 4.89668536e-09 4.10452565e-09] [-4.10452565e-09 4.89668536e-09 -4.10452565e-09] [ 4.10452565e-09 -4.89668536e-09 -4.10452565e-09] [-4.10452565e-09 -4.89668536e-09 4.10452565e-09] [ 4.10452565e-09 4.10452565e-09 -4.89668536e-09] [-4.10452565e-09 -4.10452565e-09 -4.89668536e-09] [ 4.10452565e-09 -4.10452565e-09 4.89668536e-09] [-4.10452565e-09 4.10452565e-09 4.89668536e-09] [ 4.10452565e-09 4.89668536e-09 -4.10452565e-09] [-4.10452565e-09 4.89668536e-09 4.10452565e-09] [-4.10452565e-09 -4.89668536e-09 -4.10452565e-09] [ 4.10452565e-09 -4.89668536e-09 4.10452565e-09] [ 4.89668536e-09 4.10452565e-09 -4.10452565e-09] [ 4.89668536e-09 -4.10452565e-09 4.10452565e-09] [-4.89668536e-09 4.10452565e-09 4.10452565e-09] [-4.89668536e-09 -4.10452565e-09 -4.10452565e-09] [-3.01357818e-09 -3.01357818e-09 7.34433902e-10] [ 3.01357818e-09 3.01357818e-09 7.34433902e-10] [ 3.01357818e-09 -3.01357818e-09 -7.34433902e-10] [-3.01357818e-09 3.01357818e-09 -7.34433902e-10] [ 7.34433902e-10 -3.01357818e-09 -3.01357818e-09] [ 7.34433902e-10 3.01357818e-09 3.01357818e-09] [-7.34433902e-10 3.01357818e-09 -3.01357818e-09] [-7.34433902e-10 -3.01357818e-09 3.01357818e-09] [-3.01357818e-09 7.34433902e-10 -3.01357818e-09] [ 3.01357818e-09 7.34433902e-10 3.01357818e-09] [-3.01357818e-09 -7.34433902e-10 3.01357818e-09] [ 3.01357818e-09 -7.34433902e-10 -3.01357818e-09] [-3.01357818e-09 -3.01357818e-09 -7.34433902e-10] [ 3.01357818e-09 3.01357818e-09 -7.34433902e-10] [-3.01357818e-09 3.01357818e-09 7.34433902e-10] [ 3.01357818e-09 -3.01357818e-09 7.34433902e-10] [-3.01357818e-09 7.34433902e-10 3.01357818e-09] [ 3.01357818e-09 7.34433902e-10 -3.01357818e-09] [ 3.01357818e-09 -7.34433902e-10 3.01357818e-09] [-3.01357818e-09 -7.34433902e-10 -3.01357818e-09] [ 7.34433902e-10 -3.01357818e-09 3.01357818e-09] [ 7.34433902e-10 3.01357818e-09 -3.01357818e-09] [-7.34433902e-10 -3.01357818e-09 -3.01357818e-09] [-7.34433902e-10 3.01357818e-09 3.01357818e-09] [-2.05794866e-09 3.44763304e-10 2.09796650e-09] [ 2.05794866e-09 -3.44763304e-10 2.09796650e-09] [ 2.05794866e-09 3.44763304e-10 -2.09796650e-09] [-2.05794866e-09 -3.44763304e-10 -2.09796650e-09] [ 2.09796650e-09 -2.05794866e-09 3.44763304e-10] [ 2.09796650e-09 2.05794866e-09 -3.44763304e-10] [-2.09796650e-09 2.05794866e-09 3.44763304e-10] [-2.09796650e-09 -2.05794866e-09 -3.44763304e-10] [ 3.44763304e-10 2.09796650e-09 -2.05794866e-09] [-3.44763304e-10 2.09796650e-09 2.05794866e-09] [ 3.44763304e-10 -2.09796650e-09 2.05794866e-09] [-3.44763304e-10 -2.09796650e-09 -2.05794866e-09] [ 3.44763304e-10 -2.05794866e-09 -2.09796650e-09] [-3.44763304e-10 2.05794866e-09 -2.09796650e-09] [ 3.44763304e-10 2.05794866e-09 2.09796650e-09] [-3.44763304e-10 -2.05794866e-09 2.09796650e-09] [-2.05794866e-09 2.09796650e-09 -3.44763304e-10] [ 2.05794866e-09 2.09796650e-09 3.44763304e-10] [ 2.05794866e-09 -2.09796650e-09 -3.44763304e-10] [-2.05794866e-09 -2.09796650e-09 3.44763304e-10] [ 2.09796650e-09 3.44763304e-10 2.05794866e-09] [ 2.09796650e-09 -3.44763304e-10 -2.05794866e-09] [-2.09796650e-09 3.44763304e-10 -2.05794866e-09] [-2.09796650e-09 -3.44763304e-10 2.05794866e-09] [ 2.05794866e-09 -3.44763304e-10 -2.09796650e-09] [-2.05794866e-09 3.44763304e-10 -2.09796650e-09] [-2.05794866e-09 -3.44763304e-10 2.09796650e-09] [ 2.05794866e-09 3.44763304e-10 2.09796650e-09] [-2.09796650e-09 2.05794866e-09 -3.44763304e-10] [-2.09796650e-09 -2.05794866e-09 3.44763304e-10] [ 2.09796650e-09 -2.05794866e-09 -3.44763304e-10] [ 2.09796650e-09 2.05794866e-09 3.44763304e-10] [-3.44763304e-10 -2.09796650e-09 2.05794866e-09] [ 3.44763304e-10 -2.09796650e-09 -2.05794866e-09] [-3.44763304e-10 2.09796650e-09 -2.05794866e-09] [ 3.44763304e-10 2.09796650e-09 2.05794866e-09] [-3.44763304e-10 2.05794866e-09 2.09796650e-09] [ 3.44763304e-10 -2.05794866e-09 2.09796650e-09] [-3.44763304e-10 -2.05794866e-09 -2.09796650e-09] [ 3.44763304e-10 2.05794866e-09 -2.09796650e-09] [ 2.05794866e-09 -2.09796650e-09 3.44763304e-10] [-2.05794866e-09 -2.09796650e-09 -3.44763304e-10] [-2.05794866e-09 2.09796650e-09 3.44763304e-10] [ 2.05794866e-09 2.09796650e-09 -3.44763304e-10] [-2.09796650e-09 -3.44763304e-10 -2.05794866e-09] [-2.09796650e-09 3.44763304e-10 2.05794866e-09] [ 2.09796650e-09 -3.44763304e-10 2.05794866e-09] [ 2.09796650e-09 3.44763304e-10 -2.05794866e-09]] stress = [-2.39442988e-11 -2.39442988e-11 -2.39442988e-11 1.17521793e-26 0.00000000e+00 1.72207344e-60] energy per atom = -8.4666628884108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0