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 15:05:22      -77.619850        0.4676
BFGS:    1 15:05:22      -77.627978        0.4506
BFGS:    2 15:05:22      -77.677978        0.2741
BFGS:    3 15:05:22      -77.693865        0.1467
BFGS:    4 15:05:22      -77.694339        0.0602
BFGS:    5 15:05:22      -77.694515        0.0671
BFGS:    6 15:05:22      -77.695339        0.0877
BFGS:    7 15:05:22      -77.696373        0.0951
BFGS:    8 15:05:22      -77.697701        0.0748
BFGS:    9 15:05:22      -77.698226        0.0317
BFGS:   10 15:05:22      -77.698199        0.0079
BFGS:   11 15:05:22      -77.698155        0.0006
BFGS:   12 15:05:22      -77.698152        0.0001
BFGS:   13 15:05:22      -77.698152        0.0000
BFGS:   14 15:05:22      -77.698152        0.0000
BFGS:   15 15:05:22      -77.698152        0.0000
Minimization converged after 15 steps.
Maximum force component: 3.0894711969572364e-11 eV/Angstrom
Maximum stress component: 2.178168717696022e-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 0.00000000e+00]
 [9.99999997e-01 5.00000003e-01 0.00000000e+00]
 [4.99999997e-01 5.00000003e-01 4.85508437e-54]
 [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([[5.219194666680612, 3.090129772343315e-18, -2.606039397024892e-37], [-2.609597333340306, 4.519955168641666, 4.624538291953966e-37], [1.7888186523649262e-36, 8.148353082662761e-36, 8.601693684057185]])
forces =  [[-3.38812783e-30  5.86840954e-30  1.69638497e-30]
 [ 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]
 [ 1.22967596e-27  9.12797677e-28 -3.08947120e-11]
 [-7.24630479e-28  1.93969506e-27 -3.08947120e-11]
 [-5.27003985e-28 -9.12797677e-28  3.08947120e-11]
 [ 1.77863845e-27 -1.33116328e-27  3.08947120e-11]]
stress =  [ 2.17816872e-11  2.17816872e-11 -2.93804302e-12  6.92565790e-30
  1.19955914e-29  2.98285185e-27]
energy per atom =  -6.37883936802305
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0