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 10:46:29      -74.006720        0.5777
BFGS:    1 10:46:29      -74.019973        0.4926
BFGS:    2 10:46:29      -74.053467        0.0353
BFGS:    3 10:46:29      -74.053616        0.0019
BFGS:    4 10:46:29      -74.053621        0.0000
BFGS:    5 10:46:29      -74.053619        0.0000
BFGS:    6 10:46:29      -74.053620        0.0000
BFGS:    7 10:46:29      -74.053620        0.0000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.6502089098234767e-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]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.31731982e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.5687510310845334, 6.011149007478274e-33, -8.90423836951106e-33], [1.30547204029668e-32, 3.5687510310845334, -7.121776320457093e-18], [-8.712173349687363e-33, -7.121776320457098e-18, 3.5687510310845334]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [2.65020891e-11 2.65020891e-11 2.65020891e-11 9.08600594e-27
 3.22601738e-34 5.60141856e-50]
energy per atom =  -14.810723957872572
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0