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 10:46:41      -45.168421        7.6101
BFGS:    1 10:46:41      -46.247213        6.7319
BFGS:    2 10:46:42      -47.174358        5.5919
BFGS:    3 10:46:42      -47.906062        4.1418
BFGS:    4 10:46:42      -48.391136        2.2521
BFGS:    5 10:46:42      -48.558996        0.1118
BFGS:    6 10:46:42      -48.559346        0.0130
BFGS:    7 10:46:42      -48.559351        0.0001
BFGS:    8 10:46:42      -48.559351        0.0000
BFGS:    9 10:46:42      -48.559351        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.368641397168288e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'O', 'O', 'O', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [7.98357317e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.24717607e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.24717607e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.4281780925630794, -3.8653107986496224e-32, -1.0489324943446727e-33], [-2.493384829925903e-32, 3.4281780925630794, 5.67847452106063e-18], [-1.0510028885500685e-32, 5.67847452106063e-18, 3.4281780925630794]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.36864140e-14  1.36864140e-14  1.36864140e-14 -2.37602206e-31
  2.79680664e-33 -1.12561478e-49]
energy per atom =  -9.711870223174019
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0