element(s):
['Fe', 'Ti']
AFLOW prototype label:
A2B_hP12_194_ah_f
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0668', '1.599629', '0.060950014', '0.8319995']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Ti']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.8319995  0.663999   0.25      ]
 [0.33333333 0.66666667 0.06095001]]
spacegroup =  194
cell =  [[5.0668, 0, 0], [-2.5334, 4.387977515895, 0], [0, 0, 8.105]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:29:48     -120.529760         1.677405
BFGS:    1 17:29:48     -120.573291         2.164140
BFGS:    2 17:29:48     -120.689316         1.023766
BFGS:    3 17:29:49     -120.751481         0.593547
BFGS:    4 17:29:49     -120.779283         0.635549
BFGS:    5 17:29:49     -120.786496         0.480478
BFGS:    6 17:29:49     -120.793297         0.206503
BFGS:    7 17:29:50     -120.795619         0.101890
BFGS:    8 17:29:50     -120.795865         0.020247
BFGS:    9 17:29:50     -120.795874         0.001270
BFGS:   10 17:29:50     -120.795874         0.000077
BFGS:   11 17:29:50     -120.795874         0.000002
BFGS:   12 17:29:50     -120.795874         0.000000
BFGS:   13 17:29:50     -120.795874         0.000000
Minimization converged after 13 steps.
Maximum force component: 3.1341162096674463e-09 eV/Angstrom
Maximum stress component: 6.895928171306997e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.83153199 0.66306398 0.25      ]
 [0.33693602 0.16846801 0.25      ]
 [0.83153199 0.16846801 0.25      ]
 [0.16846801 0.33693602 0.75      ]
 [0.66306398 0.83153199 0.75      ]
 [0.16846801 0.83153199 0.75      ]
 [0.33333333 0.66666667 0.06271727]
 [0.66666667 0.33333333 0.56271727]
 [0.66666667 0.33333333 0.93728273]
 [0.33333333 0.66666667 0.43728273]]
cellpar =  Cell([[5.012873511369442, 1.463189567365798e-17, 1.958622842732476e-37], [-2.506436755684721, 4.341275806804037, 1.410538084553049e-36], [-1.0812032228971067e-36, 7.517916680149527e-36, 8.16072496196762]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.20165202e-26 -1.26640371e-09 -6.70591342e-32]
 [ 1.09673778e-09  6.33201853e-10 -6.70591342e-32]
 [-1.09673778e-09  6.33201853e-10 -6.70591342e-32]
 [ 4.75632230e-26  1.26640371e-09  4.40039082e-46]
 [-1.09673778e-09 -6.33201853e-10 -2.62871124e-46]
 [ 1.09673778e-09 -6.33201853e-10 -1.77167958e-46]
 [-3.29538328e-31  1.14155425e-30  3.13411621e-09]
 [-2.88346037e-31 -7.13471409e-32  3.13411621e-09]
 [ 4.24381271e-46  2.85388564e-31 -3.13411621e-09]
 [-4.94307492e-31 -2.88868931e-45 -3.13411621e-09]]
stress =  [6.89592817e-11 6.89592817e-11 2.83865521e-11 7.42220695e-33
 8.45963733e-47 6.98683932e-27]
energy per atom =  -10.066322833474665
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0