element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_166_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['13.70749', '1.090689', '0.26315745', '0.85227209', '0.25057069', '0.89011196', '0.02226603', '0.31868613', '0.1043425', '0.33288518', '0.8755116'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.26315745 0. 0. ] [0.35227209 0. 0.5 ] [0.78681958 0.21318042 0.46375111] [0.9011933 0.0988067 0.12107273] [0.66676274 0.56206816 0.43757976]] spacegroup = 166 cell = [[13.7075, 0, 0], [-6.85375, 11.871043222375, 0], [0, 0, 14.9506]] ========================================= Step Time Energy fmax BFGS: 0 15:41:56 -819.168556 1.340956 BFGS: 1 15:41:58 -820.442492 0.799614 BFGS: 2 15:41:59 -821.000010 0.354560 BFGS: 3 15:42:00 -821.067879 0.157552 BFGS: 4 15:42:01 -821.080354 0.106650 BFGS: 5 15:42:02 -821.084478 0.102655 BFGS: 6 15:42:04 -821.090261 0.098326 BFGS: 7 15:42:05 -821.092405 0.101861 BFGS: 8 15:42:05 -821.094015 0.104490 BFGS: 9 15:42:05 -821.096196 0.106354 BFGS: 10 15:42:05 -821.100544 0.107500 BFGS: 11 15:42:05 -821.106879 0.106085 BFGS: 12 15:42:05 -821.113348 0.101212 BFGS: 13 15:42:05 -821.117325 0.095246 BFGS: 14 15:42:05 -821.119508 0.090324 BFGS: 15 15:42:06 -821.121151 0.085634 BFGS: 16 15:42:06 -821.122532 0.080459 BFGS: 17 15:42:06 -821.123588 0.074923 BFGS: 18 15:42:06 -821.124393 0.069227 BFGS: 19 15:42:06 -821.125219 0.062335 BFGS: 20 15:42:08 -821.126338 0.052431 BFGS: 21 15:42:09 -821.127887 0.038766 BFGS: 22 15:42:10 -821.129662 0.036764 BFGS: 23 15:42:11 -821.131014 0.027849 BFGS: 24 15:42:11 -821.131623 0.016961 BFGS: 25 15:42:13 -821.131867 0.016184 BFGS: 26 15:42:14 -821.132114 0.018627 BFGS: 27 15:42:16 -821.132599 0.025421 BFGS: 28 15:42:17 -821.133453 0.030830 BFGS: 29 15:42:18 -821.134526 0.032897 BFGS: 30 15:42:20 -821.135200 0.027367 BFGS: 31 15:42:21 -821.135389 0.025554 BFGS: 32 15:42:22 -821.135446 0.024154 BFGS: 33 15:42:23 -821.135528 0.022541 BFGS: 34 15:42:24 -821.135746 0.019684 BFGS: 35 15:42:25 -821.136288 0.031612 BFGS: 36 15:42:26 -821.137606 0.051751 BFGS: 37 15:42:27 -821.139109 0.062146 BFGS: 38 15:42:29 -821.140649 0.066036 BFGS: 39 15:42:30 -821.142210 0.066163 BFGS: 40 15:42:31 -821.143749 0.063797 BFGS: 41 15:42:33 -821.145224 0.059690 BFGS: 42 15:42:34 -821.146596 0.054351 BFGS: 43 15:42:35 -821.147836 0.048142 BFGS: 44 15:42:37 -821.148921 0.041323 BFGS: 45 15:42:37 -821.149835 0.034076 BFGS: 46 15:42:38 -821.150568 0.026530 BFGS: 47 15:42:39 -821.151113 0.018768 BFGS: 48 15:42:40 -821.151466 0.010840 BFGS: 49 15:42:42 -821.151625 0.002752 BFGS: 50 15:42:43 -821.151634 0.000202 BFGS: 51 15:42:44 -821.151634 0.000110 BFGS: 52 15:42:45 -821.151634 0.000013 BFGS: 53 15:42:46 -821.151634 0.000004 BFGS: 54 15:42:47 -821.151634 0.000000 BFGS: 55 15:42:49 -821.151634 0.000000 BFGS: 56 15:42:50 -821.151634 0.000000 Minimization converged after 56 steps. Maximum force component: 3.2894096687152314e-09 eV/Angstrom Maximum stress component: 6.547626507709354e-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', '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 = [[2.56514332e-01 1.57228737e-33 2.07302836e-32] [6.47366994e-17 2.56514332e-01 1.00000000e+00] [7.43485668e-01 7.43485668e-01 1.00000000e+00] [9.23180999e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.89847665e-01 3.33333333e-01] [4.10152335e-01 7.68190012e-02 3.33333333e-01] [5.89847665e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 9.23180999e-01 6.66666667e-01] [7.68190012e-02 4.10152335e-01 6.66666667e-01] [7.43485668e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.43485668e-01 1.00000000e+00] [2.56514332e-01 2.56514332e-01 1.00000000e+00] [4.10152335e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 7.68190012e-02 3.33333333e-01] [9.23180999e-01 5.89847665e-01 3.33333333e-01] [7.68190012e-02 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.10152335e-01 6.66666667e-01] [5.89847665e-01 9.23180999e-01 6.66666667e-01] [3.55762060e-01 1.80001158e-17 5.00000000e-01] [0.00000000e+00 3.55762060e-01 5.00000000e-01] [6.44237940e-01 6.44237940e-01 5.00000000e-01] [2.24287265e-02 3.33333333e-01 8.33333333e-01] [6.66666667e-01 6.89095393e-01 8.33333333e-01] [3.10904607e-01 9.77571274e-01 8.33333333e-01] [6.89095393e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 2.24287265e-02 1.66666667e-01] [9.77571274e-01 3.10904607e-01 1.66666667e-01] [6.44237940e-01 1.80001158e-17 5.00000000e-01] [1.00000000e+00 6.44237940e-01 5.00000000e-01] [3.55762060e-01 3.55762060e-01 5.00000000e-01] [3.10904607e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 9.77571274e-01 8.33333333e-01] [2.24287265e-02 6.89095393e-01 8.33333333e-01] [9.77571274e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 3.10904607e-01 1.66666667e-01] [6.89095393e-01 2.24287265e-02 1.66666667e-01] [7.86422870e-01 2.13577130e-01 4.64422452e-01] [7.86422870e-01 5.72845740e-01 4.64422452e-01] [4.27154260e-01 2.13577130e-01 4.64422452e-01] [2.13577130e-01 7.86422870e-01 5.35577548e-01] [5.72845740e-01 7.86422870e-01 5.35577548e-01] [2.13577130e-01 4.27154260e-01 5.35577548e-01] [4.53089536e-01 5.46910464e-01 7.97755785e-01] [4.53089536e-01 9.06179073e-01 7.97755785e-01] [9.38209270e-02 5.46910464e-01 7.97755785e-01] [8.80243797e-01 1.19756203e-01 8.68910882e-01] [2.39512406e-01 1.19756203e-01 8.68910882e-01] [8.80243797e-01 7.60487594e-01 8.68910882e-01] [1.19756203e-01 8.80243797e-01 1.31089118e-01] [1.19756203e-01 2.39512406e-01 1.31089118e-01] [7.60487594e-01 8.80243797e-01 1.31089118e-01] [5.46910464e-01 4.53089536e-01 2.02244215e-01] [9.06179073e-01 4.53089536e-01 2.02244215e-01] [5.46910464e-01 9.38209270e-02 2.02244215e-01] [9.00375257e-01 9.96247434e-02 1.22210228e-01] [9.00375257e-01 8.00750513e-01 1.22210228e-01] [1.99249487e-01 9.96247434e-02 1.22210228e-01] [9.96247434e-02 9.00375257e-01 8.77789772e-01] [8.00750513e-01 9.00375257e-01 8.77789772e-01] [9.96247434e-02 1.99249487e-01 8.77789772e-01] [5.67041923e-01 4.32958077e-01 4.55543561e-01] [5.67041923e-01 1.34083847e-01 4.55543561e-01] [8.65916153e-01 4.32958077e-01 4.55543561e-01] [7.66291410e-01 2.33708590e-01 2.11123105e-01] [4.67417180e-01 2.33708590e-01 2.11123105e-01] [7.66291410e-01 5.32582820e-01 2.11123105e-01] [2.33708590e-01 7.66291410e-01 7.88876895e-01] [2.33708590e-01 4.67417180e-01 7.88876895e-01] [5.32582820e-01 7.66291410e-01 7.88876895e-01] [4.32958077e-01 5.67041923e-01 5.44456439e-01] [1.34083847e-01 5.67041923e-01 5.44456439e-01] [4.32958077e-01 8.65916153e-01 5.44456439e-01] [6.66951698e-01 5.60758086e-01 4.39136223e-01] [4.39241914e-01 1.06193612e-01 4.39136223e-01] [8.93806388e-01 3.33048302e-01 4.39136223e-01] [5.60758086e-01 6.66951698e-01 5.60863777e-01] [1.06193612e-01 4.39241914e-01 5.60863777e-01] [3.33048302e-01 8.93806388e-01 5.60863777e-01] [3.33618365e-01 8.94091419e-01 7.72469557e-01] [1.05908581e-01 4.39526946e-01 7.72469557e-01] [5.60473054e-01 6.66381635e-01 7.72469557e-01] [2.27424753e-01 2.85031480e-04 8.94197110e-01] [7.72860279e-01 7.72575247e-01 8.94197110e-01] [9.99714969e-01 2.27139721e-01 8.94197110e-01] [2.85031480e-04 2.27424753e-01 1.05802890e-01] [7.72575247e-01 7.72860279e-01 1.05802890e-01] [2.27139721e-01 9.99714969e-01 1.05802890e-01] [8.94091419e-01 3.33618365e-01 2.27530443e-01] [4.39526946e-01 1.05908581e-01 2.27530443e-01] [6.66381635e-01 5.60473054e-01 2.27530443e-01] [3.33048302e-01 4.39241914e-01 5.60863777e-01] [5.60758086e-01 8.93806388e-01 5.60863777e-01] [1.06193612e-01 6.66951698e-01 5.60863777e-01] [4.39241914e-01 3.33048302e-01 4.39136223e-01] [8.93806388e-01 5.60758086e-01 4.39136223e-01] [6.66951698e-01 1.06193612e-01 4.39136223e-01] [9.99714969e-01 7.72575247e-01 8.94197110e-01] [2.27424753e-01 2.27139721e-01 8.94197110e-01] [7.72860279e-01 2.85031480e-04 8.94197110e-01] [1.05908581e-01 6.66381635e-01 7.72469557e-01] [5.60473054e-01 8.94091419e-01 7.72469557e-01] [3.33618365e-01 4.39526946e-01 7.72469557e-01] [6.66381635e-01 1.05908581e-01 2.27530443e-01] [8.94091419e-01 5.60473054e-01 2.27530443e-01] [4.39526946e-01 3.33618365e-01 2.27530443e-01] [7.72575247e-01 9.99714969e-01 1.05802890e-01] [2.27139721e-01 2.27424753e-01 1.05802890e-01] [2.85031480e-04 7.72860279e-01 1.05802890e-01]] cellpar = Cell([[13.719859493651768, 4.424355313362018e-18, -1.4920266467757604e-17], [-6.859929746825883, 11.881746857855529, -3.1474044125000034e-17], [-1.6315231016684355e-17, 2.1900969221334364e-15, 14.790345040291138]]) forces = [[-1.88890126e-10 -6.10431252e-29 2.02905142e-28] [ 9.44450630e-11 -1.63583648e-10 4.32999302e-28] [ 9.44450630e-11 1.63583648e-10 -6.44412014e-28] [-1.88890126e-10 -6.45580173e-29 2.05740999e-28] [ 9.44450630e-11 -1.63583648e-10 4.31378812e-28] [ 9.44450630e-11 1.63583648e-10 -6.44574063e-28] [-1.88890126e-10 -6.14336687e-29 2.02824117e-28] [ 9.44450630e-11 -1.63583648e-10 4.33323400e-28] [ 9.44450630e-11 1.63583648e-10 -6.43925867e-28] [ 1.88890126e-10 6.14336687e-29 -2.08009684e-28] [-9.44450630e-11 1.63583648e-10 -4.32999302e-28] [-9.44450630e-11 -1.63583648e-10 6.38416203e-28] [ 1.88890126e-10 6.26052994e-29 -2.01527726e-28] [-9.44450630e-11 1.63583648e-10 -4.39481260e-28] [-9.44450630e-11 -1.63583648e-10 6.35499321e-28] [ 1.88890126e-10 6.14336687e-29 -2.08009684e-28] [-9.44450630e-11 1.63583648e-10 -4.33323400e-28] [-9.44450630e-11 -1.63583648e-10 6.38740300e-28] [-2.16114146e-09 -6.99003862e-28 2.35022862e-27] [ 1.08057073e-09 -1.87160340e-09 4.95647024e-27] [ 1.08057073e-09 1.87160340e-09 -7.31123623e-27] [-2.16114146e-09 -6.96920963e-28 2.35152501e-27] [ 1.08057073e-09 -1.87160340e-09 4.95614614e-27] [ 1.08057073e-09 1.87160340e-09 -7.31188442e-27] [-2.16114146e-09 -7.00045311e-28 2.35022862e-27] [ 1.08057073e-09 -1.87160340e-09 4.95776663e-27] [ 1.08057073e-09 1.87160340e-09 -7.31058803e-27] [ 2.16114146e-09 6.96920963e-28 -2.35120091e-27] [-1.08057073e-09 1.87160340e-09 -4.95484975e-27] [-1.08057073e-09 -1.87160340e-09 7.30669885e-27] [ 2.16114146e-09 6.96920963e-28 -2.35282140e-27] [-1.08057073e-09 1.87160340e-09 -4.96165580e-27] [-1.08057073e-09 -1.87160340e-09 7.30864344e-27] [ 2.16114146e-09 6.95879513e-28 -2.35282140e-27] [-1.08057073e-09 1.87160340e-09 -4.95647024e-27] [-1.08057073e-09 -1.87160340e-09 7.30929164e-27] [ 1.82770893e-09 -1.05522825e-09 2.61283829e-09] [-1.16963026e-25 2.11045649e-09 2.61283829e-09] [-1.82770893e-09 -1.05522825e-09 2.61283829e-09] [-1.82770893e-09 1.05522825e-09 -2.61283829e-09] [ 1.82770893e-09 1.05522825e-09 -2.61283829e-09] [-2.67157155e-25 -2.11045649e-09 -2.61283829e-09] [ 1.82770893e-09 -1.05522825e-09 2.61283829e-09] [ 2.37687030e-25 2.11045649e-09 2.61283829e-09] [-1.82770893e-09 -1.05522825e-09 2.61283829e-09] [-1.82770893e-09 1.05522825e-09 -2.61283829e-09] [ 1.82770893e-09 1.05522825e-09 -2.61283829e-09] [ 1.16963026e-25 -2.11045649e-09 -2.61283829e-09] [ 1.82770893e-09 -1.05522825e-09 2.61283829e-09] [ 6.03620021e-26 2.11045649e-09 2.61283829e-09] [-1.82770893e-09 -1.05522825e-09 2.61283829e-09] [-1.82770893e-09 1.05522825e-09 -2.61283829e-09] [ 1.82770893e-09 1.05522825e-09 -2.61283829e-09] [-4.15012058e-25 -2.11045649e-09 -2.61283829e-09] [-9.66278914e-10 5.57881391e-10 -1.68686201e-09] [-2.34793137e-25 -1.11576278e-09 -1.68686201e-09] [ 9.66278914e-10 5.57881391e-10 -1.68686201e-09] [ 9.66278914e-10 -5.57881391e-10 1.68686201e-09] [-9.66278914e-10 -5.57881391e-10 1.68686201e-09] [ 3.38190714e-25 1.11576278e-09 1.68686201e-09] [-9.66278914e-10 5.57881391e-10 -1.68686201e-09] [-1.46130623e-25 -1.11576278e-09 -1.68686201e-09] [ 9.66278914e-10 5.57881391e-10 -1.68686201e-09] [ 9.66278914e-10 -5.57881391e-10 1.68686201e-09] [-9.66278914e-10 -5.57881391e-10 1.68686201e-09] [ 1.46130623e-25 1.11576278e-09 1.68686201e-09] [-9.66278914e-10 5.57881391e-10 -1.68686201e-09] [-1.46130623e-25 -1.11576278e-09 -1.68686201e-09] [ 9.66278914e-10 5.57881391e-10 -1.68686201e-09] [ 9.66278914e-10 -5.57881391e-10 1.68686201e-09] [-9.66278914e-10 -5.57881391e-10 1.68686201e-09] [ 5.74681093e-26 1.11576278e-09 1.68686201e-09] [-9.89324166e-10 -3.22709654e-09 4.79654889e-10] [ 3.28940967e-09 7.56768411e-10 4.79654889e-10] [-2.30008550e-09 2.47032813e-09 4.79654889e-10] [-2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [-9.89324166e-10 3.22709654e-09 -4.79654889e-10] [ 3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [-9.89324166e-10 -3.22709654e-09 4.79654889e-10] [ 3.28940967e-09 7.56768411e-10 4.79654889e-10] [-2.30008550e-09 2.47032813e-09 4.79654889e-10] [-2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [-9.89324166e-10 3.22709654e-09 -4.79654889e-10] [ 3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [-9.89324166e-10 -3.22709654e-09 4.79654889e-10] [ 3.28940967e-09 7.56768411e-10 4.79654889e-10] [-2.30008550e-09 2.47032813e-09 4.79654889e-10] [-2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [-9.89324166e-10 3.22709654e-09 -4.79654889e-10] [ 3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [ 9.89324166e-10 3.22709654e-09 -4.79654889e-10] [-3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [ 2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [ 2.30008550e-09 2.47032813e-09 4.79654889e-10] [ 9.89324166e-10 -3.22709654e-09 4.79654889e-10] [-3.28940967e-09 7.56768411e-10 4.79654889e-10] [ 9.89324166e-10 3.22709654e-09 -4.79654889e-10] [-3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [ 2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [ 2.30008550e-09 2.47032813e-09 4.79654889e-10] [ 9.89324166e-10 -3.22709654e-09 4.79654889e-10] [-3.28940967e-09 7.56768411e-10 4.79654889e-10] [ 9.89324166e-10 3.22709654e-09 -4.79654889e-10] [-3.28940967e-09 -7.56768411e-10 -4.79654889e-10] [ 2.30008550e-09 -2.47032813e-09 -4.79654889e-10] [ 2.30008550e-09 2.47032813e-09 4.79654889e-10] [ 9.89324166e-10 -3.22709654e-09 4.79654889e-10] [-3.28940967e-09 7.56768411e-10 4.79654889e-10]] stress = [ 6.54762651e-11 6.54762651e-11 -2.70879446e-11 -1.75161037e-26 -2.63563125e-27 4.90271115e-26] energy per atom = -7.603255871478125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0