element(s):
['Ca', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.84']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.84, 0, 0], [0, 4.84, 0], [0, 0, 4.84]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:23:30      -60.262990        0.0842
BFGS:    1 14:23:30      -60.263298        0.0781
BFGS:    2 14:23:30      -60.265092        0.0013
BFGS:    3 14:23:30      -60.265092        0.0000
BFGS:    4 14:23:30      -60.265092        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.785193197248475e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.41074832e-49 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[4.850105121951685, 1.016548308477738e-32, 1.0714670264302288e-33], [1.9427202518139556e-37, 4.850105121951685, 1.4089488396958125e-20], [2.2009560578140705e-33, 1.4089488396944572e-20, 4.850105121951685]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.78519320e-10 -4.78519320e-10 -4.78519320e-10 -3.77642679e-26
 -2.18326732e-35  1.21719525e-52]
energy per atom =  -7.533136511624047
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0