element(s):
['Ca']
AFLOW prototype label:
A_hP1_191_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.7384', '0.93031778']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  191
cell =  [[3.7384, 0, 0], [-1.8692, 3.2375493695077, 0], [0, 0, 3.4779]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:11:47       -3.280661        0.6532
BFGS:    1 13:11:47       -3.285603        0.3819
BFGS:    2 13:11:47       -3.296349        0.1775
BFGS:    3 13:11:47       -3.298271        0.0390
BFGS:    4 13:11:47       -3.298317        0.0102
BFGS:    5 13:11:47       -3.298320        0.0007
BFGS:    6 13:11:47       -3.298320        0.0000
BFGS:    7 13:11:47       -3.298320        0.0000
BFGS:    8 13:11:47       -3.298320        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4164492002721947e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[3.6728742497997255, 3.5970310031179285e-18, 2.3912948992332204e-36], [-1.8364371248998628, 3.1808024052322756, 1.0637428982774862e-35], [-1.5397491204939117e-34, 1.5491025565754645e-34, 3.6795172131873204]])
forces =  [[0. 0. 0.]]
stress =  [ 1.28434548e-10  1.28434548e-10  1.41644920e-10 -4.28530388e-38
  1.09926694e-44  3.17407026e-26]
energy per atom =  -3.1878304197837837
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0