element(s):
['Ca']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5035']
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 =  221
cell =  [[3.5035, 0, 0], [0, 3.5035, 0], [0, 0, 3.5035]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:50:53       -3.219808         0.308956
BFGS:    1 13:50:53       -3.220804         0.168749
BFGS:    2 13:50:53       -3.221180         0.006962
BFGS:    3 13:50:53       -3.221180         0.000137
BFGS:    4 13:50:53       -3.221180         0.000000
BFGS:    5 13:50:53       -3.221180         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.601934862623748e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[3.5137215948427367, -1.341804899087387e-34, 8.912462246523913e-36], [6.007376863646411e-34, 3.5137215948427367, 2.0709117198933043e-24], [-5.471868706515736e-34, 2.0709117199034926e-24, 3.5137215948427367]])
forces =  [[0. 0. 0.]]
stress =  [-4.60193486e-14 -4.60193486e-14 -4.60193486e-14 -5.45996835e-30
 -1.12413441e-45 -2.87025114e-61]
energy per atom =  -3.1106911374048
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0