element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI20_140_b_ah_c
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:
['5.0809', '1.4329351', '0.77677747']
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        0.25      ]
 [0.         0.         0.25      ]
 [0.77677747 0.27677747 0.        ]
 [0.         0.         0.        ]]
spacegroup =  140
cell =  [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:16:08     -179.002035         7.659341
BFGS:    1 13:16:09     -180.296360         7.567516
BFGS:    2 13:16:09     -181.499602         7.449827
BFGS:    3 13:16:10     -182.626783         7.309667
BFGS:    4 13:16:11     -183.687493         7.149014
BFGS:    5 13:16:11     -184.688155         6.969018
BFGS:    6 13:16:12     -185.633213         6.770307
BFGS:    7 13:16:14     -186.525938         6.553153
BFGS:    8 13:16:14     -187.371657         6.320221
BFGS:    9 13:16:15     -188.169440         6.065602
BFGS:   10 13:16:15     -188.919272         5.792072
BFGS:   11 13:16:16     -189.622110         5.511511
BFGS:   12 13:16:17     -190.277041         5.198714
BFGS:   13 13:16:17     -190.885144         4.865240
BFGS:   14 13:16:17     -191.446634         4.522474
BFGS:   15 13:16:17     -191.962044         4.172405
BFGS:   16 13:16:17     -192.428861         3.771764
BFGS:   17 13:16:17     -192.848246         3.346841
BFGS:   18 13:16:17     -193.216770         2.896140
BFGS:   19 13:16:17     -193.532612         2.417790
BFGS:   20 13:16:18     -193.794719         1.922182
BFGS:   21 13:16:18     -193.999497         1.382820
BFGS:   22 13:16:18     -194.143210         0.809656
BFGS:   23 13:16:18     -194.221188         0.258913
BFGS:   24 13:16:18     -194.234014         0.145975
BFGS:   25 13:16:19     -194.235003         0.125997
BFGS:   26 13:16:19     -194.237404         0.001129
BFGS:   27 13:16:19     -194.237404         0.000733
BFGS:   28 13:16:20     -194.237404         0.000662
BFGS:   29 13:16:20     -194.237404         0.000097
BFGS:   30 13:16:20     -194.237404         0.000012
BFGS:   31 13:16:20     -194.237404         0.000000
BFGS:   32 13:16:20     -194.237404         0.000000
BFGS:   33 13:16:20     -194.237404         0.000000
Minimization converged after 33 steps.
Maximum force component: 6.117595088817567e-11 eV/Angstrom
Maximum stress component: 4.5573170391226915e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 3.81358425e-33 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [2.50520801e-33 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 3.81358425e-33 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [2.50191660e-33 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 0.00000000e+00]
 [2.50000000e-01 7.50000000e-01 0.00000000e+00]
 [7.50000000e-01 7.50000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 5.00000000e-01]
 [7.50000000e-01 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 7.50000000e-01 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.64523872e-49 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 8.98870428e-34]]
cellpar =  Cell([[4.848175952740895, 5.158221289695427e-36, -8.89727332201941e-33], [5.5366126973219854e-36, 4.8481759527409, 6.529931628107516e-17], [1.941002010936895e-32, 9.512138424825032e-17, 6.856356185113764]])
forces =  [[ 4.78630427e-64  1.19516765e-31  1.69022230e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.19759973e-64  1.19516765e-31  4.22555574e-32]
 [-1.19623485e-64 -5.86230791e-49 -4.22555574e-32]
 [ 7.46979779e-33  7.94749827e-69 -1.37084201e-65]
 [-1.49395956e-32 -2.98791912e-32 -4.02438107e-49]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.49395956e-32  8.79346187e-49  6.33833361e-32]
 [ 6.11759509e-11  6.11759509e-11  8.23969222e-28]
 [-6.11759509e-11 -6.11759509e-11 -8.23990349e-28]
 [-6.11759509e-11  6.11759509e-11  8.23990349e-28]
 [ 6.11759509e-11 -6.11759509e-11 -8.23969222e-28]
 [-6.11759509e-11  6.11759509e-11  8.23990349e-28]
 [ 6.11759509e-11 -6.11759509e-11 -8.23968231e-28]
 [ 6.11759509e-11  6.11759509e-11  8.23969222e-28]
 [-6.11759509e-11 -6.11759509e-11 -8.23992330e-28]
 [ 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]]
stress =  [ 4.39552206e-11  4.39552206e-11 -4.55731704e-11 -1.38551375e-26
 -3.70807676e-34 -6.82092465e-50]
energy per atom =  -9.71187022317395
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_tI20_140_b_ah_c, 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.