element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tP10_127_c_bg_a
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0863', '0.71462556', '0.23370742']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'O', 'Si']
representative atom coordinates =  [[0.         0.5        0.5       ]
 [0.         0.         0.5       ]
 [0.23370742 0.73370742 0.        ]
 [0.         0.         0.        ]]
spacegroup =  127
cell =  [[5.0863, 0, 0], [0, 5.0863, 0], [0, 0, 3.6348]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:32:35      -89.914171         7.983097
BFGS:    1 16:32:35      -91.010037         7.651996
BFGS:    2 16:32:35      -92.027721         7.265939
BFGS:    3 16:32:36      -92.963935         6.820348
BFGS:    4 16:32:36      -93.815729         6.310211
BFGS:    5 16:32:36      -94.582107         5.733105
BFGS:    6 16:32:36      -95.259199         5.088881
BFGS:    7 16:32:36      -95.839037         4.361540
BFGS:    8 16:32:36      -96.321070         3.559374
BFGS:    9 16:32:36      -96.696040         2.631316
BFGS:   10 16:32:36      -96.956966         1.605760
BFGS:   11 16:32:36      -97.093351         0.445075
BFGS:   12 16:32:36      -97.111723         0.185479
BFGS:   13 16:32:36      -97.113991         0.151400
BFGS:   14 16:32:36      -97.118686         0.016617
BFGS:   15 16:32:36      -97.118696         0.012584
BFGS:   16 16:32:36      -97.118702         0.002320
BFGS:   17 16:32:36      -97.118702         0.000250
BFGS:   18 16:32:36      -97.118702         0.000014
BFGS:   19 16:32:36      -97.118702         0.000001
BFGS:   20 16:32:36      -97.118702         0.000000
BFGS:   21 16:32:36      -97.118702         0.000000
Minimization converged after 21 steps.
Maximum force component: 4.001829356478953e-11 eV/Angstrom
Maximum stress component: 2.275311846458859e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 7.50000000e-01 8.98870428e-34]
 [7.50000000e-01 2.50000000e-01 1.68538205e-34]
 [2.50000000e-01 2.50000000e-01 2.80897009e-34]
 [7.50000000e-01 7.50000000e-01 6.74152821e-34]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 2.24717607e-34]]
cellpar =  Cell([[4.8481759527345245, -3.600349953481888e-36, 5.398702977810223e-32], [-1.5475885857853318e-36, 4.848175952734526, -4.09593529558046e-18], [-2.1535556735024697e-32, -2.933526037472646e-18, 3.4281780925601253]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.00182936e-11  4.00182936e-11 -3.38090743e-29]
 [-4.00182936e-11 -4.00182936e-11  3.38302021e-29]
 [-4.00182936e-11  4.00182936e-11 -3.38090743e-29]
 [ 4.00182936e-11 -4.00182936e-11  3.38090743e-29]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 7.76663988e-12  7.76663988e-12 -2.27531185e-11  7.85922800e-27
 -5.56211514e-34  1.74660701e-49]
energy per atom =  -9.711870223173923
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_tP10_127_c_bg_a, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.