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 18:52:56     -113.422163       14.0576
BFGS:    1 18:52:56     -115.908010        1.4118
BFGS:    2 18:52:56     -116.073079        1.2649
BFGS:    3 18:52:56     -116.315083        0.5202
BFGS:    4 18:52:56     -116.330699        0.3770
BFGS:    5 18:52:56     -116.337818        0.3015
BFGS:    6 18:52:56     -116.367647        0.2466
BFGS:    7 18:52:56     -116.386351        0.1764
BFGS:    8 18:52:56     -116.388964        0.0613
BFGS:    9 18:52:56     -116.388906        0.0340
BFGS:   10 18:52:56     -116.388777        0.0232
BFGS:   11 18:52:56     -116.388774        0.0189
BFGS:   12 18:52:56     -116.388796        0.0645
BFGS:   13 18:52:56     -116.388971        0.1335
BFGS:   14 18:52:56     -116.389352        0.1683
BFGS:   15 18:52:56     -116.389846        0.1221
BFGS:   16 18:52:56     -116.390151        0.0387
BFGS:   17 18:52:56     -116.390232        0.0035
BFGS:   18 18:52:56     -116.390239        0.0001
BFGS:   19 18:52:56     -116.390239        0.0000
BFGS:   20 18:52:56     -116.390238        0.0000
BFGS:   21 18:52:56     -116.390238        0.0000
BFGS:   22 18:52:56     -116.390238        0.0000
Minimization converged after 22 steps.
Maximum force component: 4.257768469199336e-10 eV/Angstrom
Maximum stress component: 5.6142999360435934e-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 1.94991416e-34 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 1.96102050e-34 5.00000000e-01]
 [0.00000000e+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([[9.123980465274693, 1.3292072862252301e-17, -1.3311966203539525e-37], [-4.5619902326373465, 7.901598866560847, -2.5747644361279525e-37], [1.4672259751109054e-36, -1.7551560079894416e-35, 5.224555161818034]])
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]
 [-2.49926111e-26 -7.40481583e-11  8.58634857e-32]
 [ 6.41275862e-11  3.70240792e-11  1.28795229e-31]
 [-6.41275862e-11  3.70240792e-11 -1.07329357e-31]
 [ 4.69762134e-27  7.40481583e-11  1.28795229e-31]
 [-6.41275862e-11 -3.70240792e-11  1.07329357e-31]
 [ 6.41275862e-11 -3.70240792e-11  8.58634857e-32]
 [ 6.50379321e-26  4.25776847e-10  1.27490104e-27]
 [-3.68733566e-10 -2.12888423e-10 -2.11018102e-27]
 [ 3.68733566e-10 -2.12888423e-10 -2.19810523e-28]
 [-6.50379321e-26 -4.25776847e-10 -1.29688209e-27]
 [ 3.68733566e-10  2.12888423e-10  2.11018102e-27]
 [-3.68733566e-10  2.12888423e-10  1.97829471e-28]]
stress =  [-5.61429994e-12 -5.61429994e-12 -1.87212757e-13 -9.78376690e-30
 -5.64866046e-30  7.69731273e-28]
energy per atom =  -6.370117740054269
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0