element(s):
['Ca', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.84']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.84, 0, 0], [0, 4.84, 0], [0, 0, 4.84]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:18:46      -51.325407         0.067428
BFGS:    1 19:18:46      -51.325643         0.064260
BFGS:    2 19:18:46      -51.328423         0.001457
BFGS:    3 19:18:46      -51.328403         0.000030
BFGS:    4 19:18:46      -51.328404         0.000000
BFGS:    5 19:18:46      -51.328404         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0165370026071498e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]
 [0.5 0.5 0.5]
 [0.5 0.  0. ]
 [0.  0.5 0. ]
 [0.  0.  0.5]]
cellpar =  Cell([[4.827854570059472, -6.782091040112674e-33, 8.966636643388588e-34], [-5.42567427363615e-33, 4.827854570059472, 9.465100002126006e-20], [-2.220814342102675e-33, 9.465100002126373e-20, 4.827854570059472]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.01653700e-14 -1.01653700e-14 -1.01653700e-14  3.39854903e-31
  1.12816032e-32 -3.80572285e-49]
energy per atom =  -6.306484622271621
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0