element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP36_181_fhij_k
Parameter names:
['a', 'c/a', 'z1', '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:
['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384']
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 =  [[0.5        0.         0.80320827]
 [0.8165556  0.         0.5       ]
 [0.81232594 0.62465188 0.        ]
 [0.60639    0.21278    0.5       ]
 [0.59502244 0.77236726 0.45096384]]
spacegroup =  181
cell =  [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:36:30     -311.055947         2.109133
BFGS:    1 17:36:31     -311.373932         0.553887
BFGS:    2 17:36:31     -311.438089         0.429976
BFGS:    3 17:36:32     -311.473169         0.399002
BFGS:    4 17:36:33     -311.486881         0.374600
BFGS:    5 17:36:33     -311.501386         0.343560
BFGS:    6 17:36:34     -311.522100         0.301382
BFGS:    7 17:36:34     -311.546894         0.264211
BFGS:    8 17:36:34     -311.570897         0.238566
BFGS:    9 17:36:34     -311.593887         0.254402
BFGS:   10 17:36:34     -311.615493         0.301671
BFGS:   11 17:36:35     -311.635771         0.326351
BFGS:   12 17:36:36     -311.654915         0.330155
BFGS:   13 17:36:37     -311.673094         0.315452
BFGS:   14 17:36:37     -311.690251         0.284560
BFGS:   15 17:36:37     -311.706073         0.239245
BFGS:   16 17:36:38     -311.720076         0.219602
BFGS:   17 17:36:39     -311.731833         0.208935
BFGS:   18 17:36:39     -311.741163         0.189500
BFGS:   19 17:36:39     -311.748106         0.154956
BFGS:   20 17:36:40     -311.752065         0.125399
BFGS:   21 17:36:40     -311.756498         0.079463
BFGS:   22 17:36:41     -311.757812         0.062959
BFGS:   23 17:36:41     -311.758438         0.056267
BFGS:   24 17:36:41     -311.758858         0.051934
BFGS:   25 17:36:41     -311.759353         0.049819
BFGS:   26 17:36:41     -311.760076         0.049649
BFGS:   27 17:36:41     -311.761264         0.051390
BFGS:   28 17:36:42     -311.762695         0.043194
BFGS:   29 17:36:43     -311.763606         0.018600
BFGS:   30 17:36:43     -311.763822         0.002991
BFGS:   31 17:36:44     -311.763840         0.000537
BFGS:   32 17:36:44     -311.763840         0.000166
BFGS:   33 17:36:45     -311.763840         0.000035
BFGS:   34 17:36:46     -311.763840         0.000006
BFGS:   35 17:36:46     -311.763840         0.000003
BFGS:   36 17:36:47     -311.763840         0.000001
BFGS:   37 17:36:48     -311.763840         0.000000
BFGS:   38 17:36:48     -311.763840         0.000000
BFGS:   39 17:36:49     -311.763840         0.000000
Minimization converged after 39 steps.
Maximum force component: 6.328600920920092e-09 eV/Angstrom
Maximum stress component: 1.5498004014886399e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.00000000e-01 0.00000000e+00 8.08107042e-01]
 [1.00000000e+00 5.00000000e-01 1.41440375e-01]
 [5.00000000e-01 5.00000000e-01 4.74773709e-01]
 [1.00000000e+00 5.00000000e-01 5.25226291e-01]
 [5.00000000e-01 1.79466782e-33 1.91892958e-01]
 [5.00000000e-01 5.00000000e-01 8.58559625e-01]
 [8.07780645e-01 0.00000000e+00 5.00000000e-01]
 [1.00000000e+00 8.07780645e-01 8.33333333e-01]
 [1.92219355e-01 1.92219355e-01 1.66666667e-01]
 [1.92219355e-01 1.98696362e-32 5.00000000e-01]
 [1.00000000e+00 1.92219355e-01 8.33333333e-01]
 [8.07780645e-01 8.07780645e-01 1.66666667e-01]
 [8.07778728e-01 6.15557456e-01 0.00000000e+00]
 [3.84442544e-01 1.92221272e-01 3.33333333e-01]
 [8.07778728e-01 1.92221272e-01 6.66666667e-01]
 [1.92221272e-01 3.84442544e-01 0.00000000e+00]
 [6.15557456e-01 8.07778728e-01 3.33333333e-01]
 [1.92221272e-01 8.07778728e-01 6.66666667e-01]
 [6.08586831e-01 2.17173662e-01 5.00000000e-01]
 [7.82826338e-01 3.91413169e-01 8.33333333e-01]
 [6.08586831e-01 3.91413169e-01 1.66666667e-01]
 [3.91413169e-01 7.82826338e-01 5.00000000e-01]
 [2.17173662e-01 6.08586831e-01 8.33333333e-01]
 [3.91413169e-01 6.08586831e-01 1.66666667e-01]
 [5.94137695e-01 7.69261124e-01 4.52987352e-01]
 [2.30738876e-01 8.24876570e-01 7.86320685e-01]
 [1.75123430e-01 4.05862305e-01 1.19654018e-01]
 [4.05862305e-01 2.30738876e-01 4.52987352e-01]
 [7.69261124e-01 1.75123430e-01 7.86320685e-01]
 [8.24876570e-01 5.94137695e-01 1.19654018e-01]
 [7.69261124e-01 5.94137695e-01 8.80345982e-01]
 [8.24876570e-01 2.30738876e-01 5.47012648e-01]
 [4.05862305e-01 1.75123430e-01 2.13679315e-01]
 [2.30738876e-01 4.05862305e-01 8.80345982e-01]
 [1.75123430e-01 7.69261124e-01 5.47012648e-01]
 [5.94137695e-01 8.24876570e-01 2.13679315e-01]]
cellpar =  Cell([[6.939224824843453, -1.32663965524015e-17, -5.292690859967271e-37], [-3.4696124124217267, 6.0095449808860515, -2.0165669103605324e-37], [-7.934830451994115e-37, 3.6827245222008282e-37, 13.272139528663846]])
forces =  [[ 1.36852079e-30 -7.90115849e-31 -2.18860657e-09]
 [-3.42130199e-31  5.92586887e-31 -2.18860657e-09]
 [ 4.56173598e-31 -7.90115849e-31 -2.18860657e-09]
 [ 1.14043400e-30 -3.95057924e-31  2.18860657e-09]
 [ 9.12347196e-31  3.95057924e-31  2.18860657e-09]
 [-1.30847193e-46  6.07289808e-47  2.18860657e-09]
 [ 6.23087223e-09 -1.19121694e-26 -1.74497867e-30]
 [-3.11543611e-09  5.39609363e-09  8.72489334e-31]
 [-3.11543611e-09 -5.39609363e-09  1.30873400e-30]
 [-6.23087223e-09  1.19125645e-26  1.74497867e-30]
 [ 3.11543611e-09 -5.39609363e-09  6.54367000e-31]
 [ 3.11543611e-09  5.39609363e-09  5.99836417e-31]
 [ 5.12377648e-25 -4.22452045e-09  3.48995733e-30]
 [ 3.65854203e-09  2.11226022e-09  6.97991467e-30]
 [-3.65854203e-09  2.11226022e-09 -2.61746800e-30]
 [ 3.14802965e-25  4.22452045e-09  4.36244667e-30]
 [-3.65854203e-09 -2.11226022e-09 -3.48995733e-30]
 [ 3.65854203e-09 -2.11226022e-09 -4.36244667e-30]
 [-6.47895339e-25 -6.32860092e-09  4.91047349e-46]
 [ 5.48072917e-09  3.16430046e-09 -8.72489334e-31]
 [-5.48072917e-09  3.16430046e-09  8.72489334e-31]
 [-6.96036908e-26  6.32860092e-09  8.72489334e-31]
 [-5.48072917e-09 -3.16430046e-09 -1.58138692e-30]
 [ 5.48072917e-09 -3.16430046e-09  1.74497867e-30]
 [ 1.17046183e-09 -6.04255519e-09 -6.62103157e-10]
 [ 4.64777538e-09  4.03492728e-09 -6.62103157e-10]
 [-5.81823721e-09  2.00762791e-09 -6.62103157e-10]
 [-1.17046183e-09  6.04255519e-09 -6.62103157e-10]
 [-4.64777538e-09 -4.03492728e-09 -6.62103157e-10]
 [ 5.81823721e-09 -2.00762791e-09 -6.62103157e-10]
 [-5.81823721e-09 -2.00762791e-09  6.62103157e-10]
 [ 1.17046183e-09  6.04255519e-09  6.62103157e-10]
 [ 4.64777538e-09 -4.03492728e-09  6.62103157e-10]
 [ 5.81823721e-09  2.00762791e-09  6.62103157e-10]
 [-1.17046183e-09 -6.04255519e-09  6.62103157e-10]
 [-4.64777538e-09  4.03492728e-09  6.62103157e-10]]
stress =  [-1.54980040e-10 -1.54980040e-10  3.33038101e-11 -4.94524610e-33
  2.85513917e-33 -3.46013876e-26]
energy per atom =  -8.660106674919058
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.