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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 16:28:07      -45.168421         7.610080
BFGS:    1 16:28:07      -46.247213         6.731930
BFGS:    2 16:28:07      -47.174358         5.591941
BFGS:    3 16:28:07      -47.906062         4.141825
BFGS:    4 16:28:07      -48.391136         2.252106
BFGS:    5 16:28:07      -48.558996         0.111813
BFGS:    6 16:28:07      -48.559346         0.012958
BFGS:    7 16:28:07      -48.559351         0.000061
BFGS:    8 16:28:07      -48.559351         0.000000
BFGS:    9 16:28:07      -48.559351         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.2005141903756472e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'O', 'O', 'O', 'Si']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.4281780925630776, -1.2975785830272503e-32, -2.3710447415482555e-33], [-6.486894625526102e-33, 3.4281780925630776, -1.770057214657967e-18], [1.6008399837359732e-32, -1.7700572146579683e-18, 3.4281780925630776]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.20051419e-15 -1.20051419e-15 -1.20051419e-15 -1.22102456e-31
 -2.09760498e-33 -8.17967491e-50]
energy per atom =  -9.711870223174023
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0