element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP18_194_gh_h
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.216', '0.57073568', '0.76263657', '0.55845469']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.23736343 0.47472686 0.25      ]
 [0.44154531 0.88309062 0.25      ]]
spacegroup =  194
cell =  [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:31:30     -113.422163        14.057641
BFGS:    1 16:31:30     -115.908010         1.411842
BFGS:    2 16:31:30     -116.073079         1.264866
BFGS:    3 16:31:30     -116.315083         0.520166
BFGS:    4 16:31:30     -116.330699         0.377047
BFGS:    5 16:31:30     -116.337818         0.301539
BFGS:    6 16:31:30     -116.367647         0.246635
BFGS:    7 16:31:30     -116.386351         0.176418
BFGS:    8 16:31:30     -116.388964         0.061269
BFGS:    9 16:31:30     -116.388906         0.033959
BFGS:   10 16:31:30     -116.388776         0.023190
BFGS:   11 16:31:30     -116.388774         0.018913
BFGS:   12 16:31:30     -116.388796         0.064457
BFGS:   13 16:31:30     -116.388971         0.133546
BFGS:   14 16:31:30     -116.389352         0.168329
BFGS:   15 16:31:30     -116.389846         0.122115
BFGS:   16 16:31:30     -116.390151         0.038674
BFGS:   17 16:31:30     -116.390232         0.003543
BFGS:   18 16:31:30     -116.390239         0.000134
BFGS:   19 16:31:30     -116.390239         0.000032
BFGS:   20 16:31:30     -116.390239         0.000001
BFGS:   21 16:31:30     -116.390238         0.000000
BFGS:   22 16:31:30     -116.390238         0.000000
Minimization converged after 22 steps.
Maximum force component: 4.228278682683902e-10 eV/Angstrom
Maximum stress component: 5.563714892065844e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.00000000e-01 4.87478541e-35 2.49793686e-55]
 [1.00000000e+00 5.00000000e-01 2.24814318e-54]
 [5.00000000e-01 5.00000000e-01 1.62365896e-54]
 [5.00000000e-01 4.84958988e-35 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.40905918e-01 4.81811836e-01 2.50000000e-01]
 [5.18188164e-01 7.59094082e-01 2.50000000e-01]
 [2.40905918e-01 7.59094082e-01 2.50000000e-01]
 [7.59094082e-01 5.18188164e-01 7.50000000e-01]
 [4.81811836e-01 2.40905918e-01 7.50000000e-01]
 [7.59094082e-01 2.40905918e-01 7.50000000e-01]
 [4.44229753e-01 8.88459505e-01 2.50000000e-01]
 [1.11540495e-01 5.55770247e-01 2.50000000e-01]
 [4.44229753e-01 5.55770247e-01 2.50000000e-01]
 [5.55770247e-01 1.11540495e-01 7.50000000e-01]
 [8.88459505e-01 4.44229753e-01 7.50000000e-01]
 [5.55770247e-01 4.44229753e-01 7.50000000e-01]]
cellpar =  Cell([[9.123980465275215, 2.9397498972758627e-18, 2.6257240430803726e-39], [-4.561990232637608, 7.901598866561294, 6.754452986620093e-39], [1.4746679424274155e-37, 3.981699112066516e-36, 5.224555161817604]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.35140235e-27 -7.33427272e-11 -3.43453943e-31]
 [ 6.35166649e-11  3.66713636e-11 -3.86385686e-31]
 [-6.35166649e-11  3.66713636e-11  5.58112657e-31]
 [-1.35140235e-27  7.33427272e-11  7.48809062e-50]
 [-6.35166649e-11 -3.66713636e-11  3.43453943e-31]
 [ 6.35166649e-11 -3.66713636e-11  8.58634857e-32]
 [ 1.69436191e-26  4.22827868e-10  7.03393675e-28]
 [-3.66179675e-10 -2.11413934e-10 -3.07734733e-28]
 [ 3.66179675e-10 -2.11413934e-10 -2.63772628e-28]
 [-1.69436191e-26 -4.22827868e-10 -7.03393675e-28]
 [ 3.66179675e-10  2.11413934e-10  3.07734733e-28]
 [-3.66179675e-10  2.11413934e-10  2.63772628e-28]]
stress =  [-5.56371489e-12 -5.56371489e-12 -2.62291714e-13  4.58614074e-31
  7.94342877e-31 -1.40382849e-27]
energy per atom =  -6.37011774005422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0