element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_cP5_221_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.607']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'Si']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.607, 0, 0], [0, 3.607, 0], [0, 0, 3.607]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:14:13      -74.006720         0.577681
BFGS:    1 12:14:13      -74.019973         0.492623
BFGS:    2 12:14:13      -74.053467         0.035295
BFGS:    3 12:14:13      -74.053616         0.001944
BFGS:    4 12:14:13      -74.053621         0.000008
BFGS:    5 12:14:13      -74.053619         0.000001
BFGS:    6 12:14:13      -74.053620         0.000000
BFGS:    7 12:14:13      -74.053620         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.650347118077812e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'O', 'O', 'O', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.91727515e-49 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]]
cellpar =  Cell([[3.5687510310845343, 7.51807720574859e-33, -1.4606307925725394e-32], [3.338460944257696e-33, 3.5687510310845343, -7.909214526389062e-18], [1.4566398354896417e-32, -7.909214526389087e-18, 3.5687510310845343]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.65034712e-11  2.65034712e-11  2.65034712e-11  1.54956951e-29
 -1.29040695e-33  1.00896899e-51]
energy per atom =  -14.810723957872574
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0