element(s):
['Ca']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5236']
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 =  225
cell =  [[5.5236, 0, 0], [0, 5.5236, 0], [0, 0, 5.5236]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:49:46      -13.537603        0.0619
BFGS:    1 16:49:46      -13.537731        0.0344
BFGS:    2 16:49:46      -13.537787        0.0007
BFGS:    3 16:49:46      -13.537787        0.0000
BFGS:    4 16:49:46      -13.537787        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0733263201933105e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[5.526318021891413, -1.194511778973853e-32, -7.609827896158325e-34], [-1.1444021728866579e-32, 5.526318021891413, 3.3833365700323953e-19], [6.468725627314857e-36, 3.38333657003239e-19, 5.526318021891413]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.07332632e-11 -3.07332632e-11 -3.07332632e-11  1.44669205e-28
  1.28226361e-34  7.39798682e-53]
energy per atom =  -3.273957660798315
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0