element(s):
['Fe', 'Ti']
AFLOW prototype label:
A2B_oC24_63_acg_f
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.83414724 0.25      ]
 [0.25214904 0.08621228 0.25      ]
 [0.         0.33486069 0.06069819]]
spacegroup =  63
cell =  [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:39:50     -240.934879        2.1380
BFGS:    1 09:39:50     -241.116769        1.8311
BFGS:    2 09:39:50     -241.268788        1.5639
BFGS:    3 09:39:50     -241.428028        1.1320
BFGS:    4 09:39:50     -241.518140        0.6994
BFGS:    5 09:39:50     -241.557219        0.3058
BFGS:    6 09:39:50     -241.568280        0.3598
BFGS:    7 09:39:51     -241.578803        0.3618
BFGS:    8 09:39:51     -241.583694        0.2961
BFGS:    9 09:39:51     -241.586304        0.2187
BFGS:   10 09:39:51     -241.589030        0.1107
BFGS:   11 09:39:51     -241.591049        0.0829
BFGS:   12 09:39:51     -241.591674        0.0273
BFGS:   13 09:39:51     -241.591740        0.0061
BFGS:   14 09:39:51     -241.591743        0.0047
BFGS:   15 09:39:51     -241.591744        0.0049
BFGS:   16 09:39:51     -241.591746        0.0041
BFGS:   17 09:39:51     -241.591747        0.0022
BFGS:   18 09:39:51     -241.591748        0.0009
BFGS:   19 09:39:51     -241.591748        0.0002
BFGS:   20 09:39:51     -241.591748        0.0000
BFGS:   21 09:39:51     -241.591748        0.0000
BFGS:   22 09:39:51     -241.591748        0.0000
BFGS:   23 09:39:51     -241.591748        0.0000
BFGS:   24 09:39:51     -241.591748        0.0000
Minimization converged after 24 steps.
Maximum force component: 4.00890315274639e-09 eV/Angstrom
Maximum stress component: 7.914305039505143e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 8.31531992e-01 2.50000000e-01]
 [0.00000000e+00 1.68468008e-01 7.50000000e-01]
 [5.00000000e-01 3.31531992e-01 2.50000000e-01]
 [5.00000000e-01 6.68468008e-01 7.50000000e-01]
 [2.52702012e-01 8.42340040e-02 2.50000000e-01]
 [7.47297988e-01 9.15765996e-01 7.50000000e-01]
 [7.47297988e-01 8.42340040e-02 2.50000000e-01]
 [2.52702012e-01 9.15765996e-01 7.50000000e-01]
 [7.52702012e-01 5.84234004e-01 2.50000000e-01]
 [2.47297988e-01 4.15765996e-01 7.50000000e-01]
 [2.47297988e-01 5.84234004e-01 2.50000000e-01]
 [7.52702012e-01 4.15765996e-01 7.50000000e-01]
 [0.00000000e+00 3.33333333e-01 6.27172745e-02]
 [0.00000000e+00 6.66666667e-01 5.62717274e-01]
 [0.00000000e+00 3.33333333e-01 4.37282726e-01]
 [5.66441088e-37 6.66666667e-01 9.37282726e-01]
 [5.00000000e-01 8.33333333e-01 6.27172745e-02]
 [5.00000000e-01 1.66666667e-01 5.62717274e-01]
 [5.00000000e-01 8.33333333e-01 4.37282726e-01]
 [5.00000000e-01 1.66666667e-01 9.37282726e-01]]
cellpar =  Cell([[5.012873511324403, 1.867871856452338e-36, 0.0], [-8.20866849337699e-36, 8.682551613627274, 0.0], [0.0, 0.0, 8.160724962009098]])
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]
 [-1.23576873e-31 -2.80257609e-10  8.04709610e-31]
 [ 6.17884365e-32  2.80257609e-10 -8.04709610e-31]
 [-1.04267987e-31 -2.80257609e-10 -8.04709610e-31]
 [ 6.17884365e-32  2.80257609e-10  8.04709610e-31]
 [ 4.00890315e-09 -2.33263004e-10  0.00000000e+00]
 [-4.00890315e-09  2.33263004e-10 -2.01177403e-31]
 [-4.00890315e-09 -2.33263004e-10  8.04709610e-31]
 [ 4.00890315e-09  2.33263004e-10 -8.04709610e-31]
 [ 4.00890315e-09 -2.33263004e-10  0.00000000e+00]
 [-4.00890315e-09  2.33263004e-10  0.00000000e+00]
 [-4.00890315e-09 -2.33263004e-10  1.60941922e-30]
 [ 4.00890315e-09  2.33263004e-10 -1.20706442e-30]
 [ 3.08942182e-32  1.03277958e-09  8.85479466e-10]
 [-5.40648819e-32 -1.03277958e-09  8.85479466e-10]
 [ 4.63413274e-32  1.03277958e-09 -8.85479466e-10]
 [ 9.76411728e-46 -1.03277958e-09 -8.85479466e-10]
 [ 3.08942182e-32  1.03277958e-09  8.85479466e-10]
 [-6.17884365e-32 -1.03277958e-09  8.85479466e-10]
 [ 6.17884365e-32  1.03277958e-09 -8.85479466e-10]
 [-3.08942182e-32 -1.03277958e-09 -8.85479466e-10]]
stress =  [ 1.59442810e-11  7.91430504e-11  4.12187181e-11  0.00000000e+00
  0.00000000e+00 -2.09396495e-46]
energy per atom =  -10.066322833474501
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.