element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_194_cg_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2773', '1.629337', '0.43768244']
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 =  [[0.33333333 0.66666667 0.25      ]
 [0.5        0.         0.        ]
 [0.33333333 0.66666667 0.43768244]]
spacegroup =  194
cell =  [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:31:02      -77.619850         0.467561
BFGS:    1 17:31:03      -77.627978         0.450553
BFGS:    2 17:31:03      -77.677978         0.274126
BFGS:    3 17:31:03      -77.693865         0.146698
BFGS:    4 17:31:04      -77.694339         0.060221
BFGS:    5 17:31:04      -77.694515         0.067127
BFGS:    6 17:31:04      -77.695339         0.087671
BFGS:    7 17:31:05      -77.696373         0.095112
BFGS:    8 17:31:05      -77.697701         0.074796
BFGS:    9 17:31:05      -77.698226         0.031677
BFGS:   10 17:31:06      -77.698199         0.007886
BFGS:   11 17:31:06      -77.698155         0.000593
BFGS:   12 17:31:06      -77.698152         0.000070
BFGS:   13 17:31:06      -77.698152         0.000004
BFGS:   14 17:31:07      -77.698152         0.000000
BFGS:   15 17:31:07      -77.698152         0.000000
Minimization converged after 15 steps.
Maximum force component: 1.5502430596655142e-10 eV/Angstrom
Maximum stress component: 1.673577854350433e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [4.99999997e-01 3.33333335e-09 6.06885547e-55]
 [9.99999997e-01 5.00000003e-01 1.21377109e-54]
 [4.99999997e-01 5.00000003e-01 6.06885547e-55]
 [4.99999997e-01 3.33333335e-09 5.00000000e-01]
 [9.99999997e-01 5.00000003e-01 5.00000000e-01]
 [4.99999997e-01 5.00000003e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.36559828e-01]
 [6.66666663e-01 3.33333337e-01 9.36559828e-01]
 [6.66666663e-01 3.33333337e-01 5.63440172e-01]
 [3.33333330e-01 6.66666670e-01 6.34401724e-02]]
cellpar =  Cell([[5.219194666676854, 3.2710313823124306e-18, -6.012255439873894e-38], [-2.609597333338427, 4.519955168638412, -2.9366646190150586e-38], [-2.759507984544581e-38, -2.3858137888661366e-37, 8.60169368405797]])
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]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.97333230e-49  4.29984071e-48 -1.55024306e-10]
 [-8.78339974e-29 -5.07484532e-47 -1.55024306e-10]
 [ 2.19584994e-29  3.80332365e-29  1.55024306e-10]
 [-4.97333230e-49 -4.29984071e-48  1.55024306e-10]]
stress =  [ 1.67357785e-11  1.67357785e-11 -4.21786282e-12  8.65707238e-31
  5.78736808e-47  2.82292187e-27]
energy per atom =  -6.378839367578988
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0