element(s):
['Ca']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3822']
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 =  229
cell =  [[4.3822, 0, 0], [0, 4.3822, 0], [0, 0, 4.3822]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:50:13       -6.730430         0.206733
BFGS:    1 16:50:13       -6.731311         0.004382
BFGS:    2 16:50:13       -6.731312         0.000217
BFGS:    3 16:50:13       -6.731312         0.000000
BFGS:    4 16:50:13       -6.731312         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.495074027602204e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.375870290867627, 4.284235775685657e-33, 3.0384159126461333e-33], [1.4553804332123074e-32, 4.375870290867627, -1.5912040791162476e-22], [-2.5406237323739944e-33, -1.5912040780858236e-22, 4.375870290867627]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.49507403e-13 -3.49507403e-13 -3.49507403e-13 -2.22446634e-30
  1.07285327e-34  5.24958118e-52]
energy per atom =  -3.2551666520919276
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0