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 15:10:31       -6.730430         0.206733
BFGS:    1 15:10:31       -6.731311         0.004382
BFGS:    2 15:10:31       -6.731312         0.000217
BFGS:    3 15:10:31       -6.731312         0.000000
BFGS:    4 15:10:31       -6.731312         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.489518822778419e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.375870290867628, 4.929752854533679e-33, 3.578476252920168e-33], [1.525800434229664e-32, 4.375870290867628, -1.5917084534656134e-22], [-3.105544698155419e-33, -1.5917084524187583e-22, 4.375870290867628]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.48951882e-13 -3.48951882e-13 -3.48951882e-13  2.02403912e-30
 -4.02319976e-35 -9.28919170e-53]
energy per atom =  -3.255166652091926
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0