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:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== 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 10:50:37     -295.420935        0.8354
BFGS:    1 10:50:37     -295.508650        0.7627
BFGS:    2 10:50:37     -295.821271        0.5004
BFGS:    3 10:50:37     -296.023296        0.4654
BFGS:    4 10:50:37     -296.140807        0.3946
BFGS:    5 10:50:37     -296.178565        0.2948
BFGS:    6 10:50:37     -296.180681        0.2807
BFGS:    7 10:50:37     -296.195010        0.1781
BFGS:    8 10:50:37     -296.203912        0.0806
BFGS:    9 10:50:37     -296.206122        0.0753
BFGS:   10 10:50:37     -296.206629        0.0691
BFGS:   11 10:50:37     -296.207068        0.0624
BFGS:   12 10:50:37     -296.207795        0.0687
BFGS:   13 10:50:37     -296.209356        0.0700
BFGS:   14 10:50:37     -296.211900        0.0560
BFGS:   15 10:50:37     -296.213912        0.0257
BFGS:   16 10:50:37     -296.214531        0.0092
BFGS:   17 10:50:37     -296.214555        0.0017
BFGS:   18 10:50:37     -296.214567        0.0001
BFGS:   19 10:50:37     -296.214575        0.0000
BFGS:   20 10:50:37     -296.214574        0.0000
BFGS:   21 10:50:37     -296.214572        0.0000
BFGS:   22 10:50:37     -296.214574        0.0000
BFGS:   23 10:50:37     -296.214573        0.0000
BFGS:   24 10:50:37     -296.214573        0.0000
BFGS:   25 10:50:37     -296.214573        0.0000
BFGS:   26 10:50:37     -296.214573        0.0000
Minimization converged after 26 steps.
Maximum force component: 2.929275909288332e-09 eV/Angstrom
Maximum stress component: 2.905920478759715e-10 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 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [1.37088814e-33 5.00000000e-01 7.50000000e-01]
 [1.69526680e-34 0.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]
 [7.49999996e-01 2.49999996e-01 1.01187265e-34]
 [2.50000004e-01 7.50000004e-01 0.00000000e+00]
 [7.50000004e-01 7.49999996e-01 8.09498122e-35]
 [2.49999996e-01 2.50000004e-01 0.00000000e+00]
 [2.50000004e-01 2.49999996e-01 5.00000000e-01]
 [7.49999996e-01 7.50000004e-01 5.00000000e-01]
 [2.49999996e-01 7.49999996e-01 5.00000000e-01]
 [7.50000004e-01 2.50000004e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.07933083e-34]]
cellpar =  Cell([[5.046972067349164, -2.6020962546560814e-36, -5.504651517839491e-32], [-2.0575946417758445e-36, 5.046972067349165, 1.4821653574346382e-18], [-6.22723640016786e-33, 1.9320527623898377e-18, 7.137496279771883]])
forces =  [[ 3.11043668e-32 -1.55521834e-32 -1.59457287e-31]
 [-4.55742400e-65  1.41397934e-50  5.22360077e-32]
 [ 6.22087337e-32 -3.11043668e-32 -1.75952868e-31]
 [ 1.55521834e-32 -8.01832815e-69 -1.69625171e-64]
 [ 1.86134791e-63 -5.77498931e-49 -2.13342852e-30]
 [ 6.14052918e-64 -1.90515111e-49 -7.03811472e-31]
 [-3.11043668e-32  9.52575557e-50  3.51905736e-31]
 [-3.11043668e-32  1.71642401e-49  6.34090862e-31]
 [ 2.92927591e-09  2.92927591e-09  8.60252686e-28]
 [-2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
 [-2.92927591e-09  2.92927591e-09  8.60252686e-28]
 [ 2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
 [-2.92927591e-09  2.92927591e-09  8.60252686e-28]
 [ 2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
 [ 2.92927591e-09  2.92927591e-09  8.60252686e-28]
 [-2.92927591e-09 -2.92927591e-09 -8.60252686e-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 =  [ 2.90592048e-10  2.90592048e-10  2.03091111e-10  2.05058764e-26
 -4.10605639e-33 -1.17876653e-48]
energy per atom =  -14.810728643452967
===============================================
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.