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 10:50:50      -89.914171        7.9831
BFGS:    1 10:50:50      -91.010037        7.6520
BFGS:    2 10:50:50      -92.027721        7.2659
BFGS:    3 10:50:50      -92.963935        6.8203
BFGS:    4 10:50:50      -93.815729        6.3102
BFGS:    5 10:50:50      -94.582107        5.7331
BFGS:    6 10:50:50      -95.259199        5.0889
BFGS:    7 10:50:50      -95.839037        4.3615
BFGS:    8 10:50:51      -96.321070        3.5594
BFGS:    9 10:50:51      -96.696040        2.6313
BFGS:   10 10:50:51      -96.956966        1.6058
BFGS:   11 10:50:51      -97.093351        0.4451
BFGS:   12 10:50:51      -97.111723        0.1855
BFGS:   13 10:50:51      -97.113991        0.1514
BFGS:   14 10:50:51      -97.118686        0.0166
BFGS:   15 10:50:51      -97.118696        0.0126
BFGS:   16 10:50:51      -97.118702        0.0023
BFGS:   17 10:50:51      -97.118702        0.0003
BFGS:   18 10:50:51      -97.118702        0.0000
BFGS:   19 10:50:51      -97.118702        0.0000
BFGS:   20 10:50:51      -97.118702        0.0000
BFGS:   21 10:50:52      -97.118702        0.0000
Minimization converged after 21 steps.
Maximum force component: 4.002082365897923e-11 eV/Angstrom
Maximum stress component: 2.274373396857852e-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 3.17798688e-34 5.00000000e-01]
 [5.64523872e-49 3.17798688e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.50000000e-01 7.50000000e-01 1.79774086e-33]
 [7.50000000e-01 2.50000000e-01 4.49435214e-34]
 [2.50000000e-01 2.50000000e-01 8.98870428e-34]
 [7.50000000e-01 7.50000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 8.98870428e-34]]
cellpar =  Cell([[4.848175952734526, -3.822808055115902e-36, -9.316140674054239e-33], [-5.1799176460314263e-36, 4.848175952734527, 3.67419757966006e-17], [3.892187639211762e-32, 2.6198236875578484e-17, 3.4281780925601266]])
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]
 [ 4.00208237e-11  4.00208237e-11  3.03298426e-28]
 [-4.00208237e-11 -4.00208237e-11 -3.03382937e-28]
 [-4.00208237e-11  4.00208237e-11  3.03382937e-28]
 [ 4.00208237e-11 -4.00208237e-11 -3.03298426e-28]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 7.77567672e-12  7.77567672e-12 -2.27437340e-11  1.76107439e-27
  3.70807676e-34 -1.70523116e-50]
energy per atom =  -9.711870223173925
===============================================
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.