element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cP24_198_ab_2a
Parameter names:
['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si', 'Si']
representative atom coordinates =  [[0.1469944  0.1469944  0.1469944 ]
 [0.6395963  0.65590675 0.05450215]
 [0.27586633 0.27586633 0.27586633]
 [0.01823728 0.01823728 0.01823728]]
spacegroup =  198
cell =  [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:05:27     -159.679229         0.606192
BFGS:    1 17:05:27     -159.729840         0.389249
BFGS:    2 17:05:27     -159.790188         0.330563
BFGS:    3 17:05:28     -159.820413         0.555749
BFGS:    4 17:05:28     -159.846210         0.365637
BFGS:    5 17:05:28     -159.862284         0.216236
BFGS:    6 17:05:28     -159.880242         0.290960
BFGS:    7 17:05:28     -159.895091         0.231021
BFGS:    8 17:05:28     -159.901739         0.116585
BFGS:    9 17:05:28     -159.902726         0.026467
BFGS:   10 17:05:28     -159.902818         0.015464
BFGS:   11 17:05:28     -159.902907         0.014438
BFGS:   12 17:05:28     -159.903050         0.027787
BFGS:   13 17:05:29     -159.903171         0.024869
BFGS:   14 17:05:29     -159.903218         0.010297
BFGS:   15 17:05:29     -159.903228         0.006982
BFGS:   16 17:05:29     -159.903234         0.007067
BFGS:   17 17:05:29     -159.903250         0.009916
BFGS:   18 17:05:29     -159.903285         0.018684
BFGS:   19 17:05:29     -159.903350         0.026418
BFGS:   20 17:05:29     -159.903430         0.024649
BFGS:   21 17:05:29     -159.903479         0.012109
BFGS:   22 17:05:29     -159.903489         0.002299
BFGS:   23 17:05:30     -159.903490         0.000125
BFGS:   24 17:05:30     -159.903490         0.000017
BFGS:   25 17:05:30     -159.903490         0.000004
BFGS:   26 17:05:30     -159.903490         0.000000
BFGS:   27 17:05:30     -159.903490         0.000000
BFGS:   28 17:05:30     -159.903490         0.000000
Minimization converged after 28 steps.
Maximum force component: 1.3344626052328818e-09 eV/Angstrom
Maximum stress component: 3.603730192331638e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.15108611 0.15108611 0.15108611]
 [0.34891389 0.84891389 0.65108611]
 [0.84891389 0.65108611 0.34891389]
 [0.65108611 0.34891389 0.84891389]
 [0.63800059 0.65965302 0.04674166]
 [0.86199941 0.34034698 0.54674166]
 [0.36199941 0.15965302 0.45325834]
 [0.13800059 0.84034698 0.95325834]
 [0.04674166 0.63800059 0.65965302]
 [0.54674166 0.86199941 0.34034698]
 [0.45325834 0.36199941 0.15965302]
 [0.95325834 0.13800059 0.84034698]
 [0.65965302 0.04674166 0.63800059]
 [0.34034698 0.54674166 0.86199941]
 [0.15965302 0.45325834 0.36199941]
 [0.84034698 0.95325834 0.13800059]
 [0.28169952 0.28169952 0.28169952]
 [0.21830048 0.71830048 0.78169952]
 [0.71830048 0.78169952 0.21830048]
 [0.78169952 0.21830048 0.71830048]
 [0.02047271 0.02047271 0.02047271]
 [0.47952729 0.97952729 0.52047271]
 [0.97952729 0.52047271 0.47952729]
 [0.52047271 0.47952729 0.97952729]]
cellpar =  Cell([7.265848050423322, 7.265848050423322, 7.265848050423322])
forces =  [[-4.09155899e-10 -4.09155899e-10 -4.09155899e-10]
 [ 4.09155899e-10  4.09155899e-10 -4.09155899e-10]
 [ 4.09155899e-10 -4.09155899e-10  4.09155899e-10]
 [-4.09155899e-10  4.09155899e-10  4.09155899e-10]
 [ 3.58338205e-10  1.33446261e-09 -2.38711458e-10]
 [-3.58338205e-10 -1.33446261e-09 -2.38711458e-10]
 [-3.58338205e-10  1.33446261e-09  2.38711458e-10]
 [ 3.58338205e-10 -1.33446261e-09  2.38711458e-10]
 [-2.38711458e-10  3.58338205e-10  1.33446261e-09]
 [-2.38711458e-10 -3.58338205e-10 -1.33446261e-09]
 [ 2.38711458e-10 -3.58338205e-10  1.33446261e-09]
 [ 2.38711458e-10  3.58338205e-10 -1.33446261e-09]
 [ 1.33446261e-09 -2.38711458e-10  3.58338205e-10]
 [-1.33446261e-09 -2.38711458e-10 -3.58338205e-10]
 [ 1.33446261e-09  2.38711458e-10 -3.58338205e-10]
 [-1.33446261e-09  2.38711458e-10  3.58338205e-10]
 [-7.28015663e-10 -7.28015663e-10 -7.28015663e-10]
 [ 7.28015663e-10  7.28015663e-10 -7.28015663e-10]
 [ 7.28015663e-10 -7.28015663e-10  7.28015663e-10]
 [-7.28015663e-10  7.28015663e-10  7.28015663e-10]
 [-1.18901522e-09 -1.18901522e-09 -1.18901522e-09]
 [ 1.18901522e-09  1.18901522e-09 -1.18901522e-09]
 [ 1.18901522e-09 -1.18901522e-09  1.18901522e-09]
 [-1.18901522e-09  1.18901522e-09  1.18901522e-09]]
stress =  [3.60373019e-11 3.60373019e-11 3.60373019e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -6.662645417077001
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0