element(s):
['Fe', 'W']
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:
['4.9329', '1.61848', '0.56253375', '0.16916731']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'W']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.83083269 0.66166538 0.25      ]
 [0.33333333 0.66666667 0.06253375]]
spacegroup =  194
cell =  [[4.9329, 0, 0], [-2.46645, 4.2720167143283, 0], [0, 0, 7.9838]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:29:15     -287.701377        15.939711
BFGS:    1 16:29:15     -289.400609        11.558746
BFGS:    2 16:29:15     -290.621298         9.992702
BFGS:    3 16:29:15     -291.418500         6.421815
BFGS:    4 16:29:15     -292.007487         3.965811
BFGS:    5 16:29:15     -292.266584         1.747344
BFGS:    6 16:29:15     -292.320819         0.299908
BFGS:    7 16:29:15     -292.322524         0.148633
BFGS:    8 16:29:15     -292.324186         0.089648
BFGS:    9 16:29:15     -292.324427         0.024431
BFGS:   10 16:29:15     -292.324447         0.004055
BFGS:   11 16:29:15     -292.324447         0.000251
BFGS:   12 16:29:15     -292.324447         0.000007
BFGS:   13 16:29:15     -292.324447         0.000000
BFGS:   14 16:29:15     -292.324447         0.000000
Minimization converged after 14 steps.
Maximum force component: 8.439535681984073e-09 eV/Angstrom
Maximum stress component: 2.3350793822629965e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.45971079e-52 0.00000000e+00 5.00000000e-01]
 [8.32037517e-01 6.64075033e-01 2.50000000e-01]
 [3.35924967e-01 1.67962483e-01 2.50000000e-01]
 [8.32037517e-01 1.67962483e-01 2.50000000e-01]
 [1.67962483e-01 3.35924967e-01 7.50000000e-01]
 [6.64075033e-01 8.32037517e-01 7.50000000e-01]
 [1.67962483e-01 8.32037517e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 6.25938067e-02]
 [6.66666667e-01 3.33333333e-01 5.62593807e-01]
 [6.66666667e-01 3.33333333e-01 9.37406193e-01]
 [3.33333333e-01 6.66666667e-01 4.37406193e-01]]
cellpar =  Cell([[5.012836563706915, 6.804892102768968e-18, -1.6112346763790959e-37], [-2.5064182818534575, 4.341243809189678, 1.8215692445938106e-36], [-7.362267223648384e-36, 1.2757937021416506e-35, 8.186961318686986]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.11601498e-25 -6.99583744e-10 -2.80560274e-46]
 [ 6.05857294e-10  3.49791872e-10  1.20806566e-46]
 [-6.05857294e-10  3.49791872e-10  1.59753708e-46]
 [-1.11601498e-25  6.99583744e-10  2.80560274e-46]
 [-6.05857294e-10 -3.49791872e-10 -1.20806566e-46]
 [ 6.05857294e-10 -3.49791872e-10 -1.59753708e-46]
 [ 4.28396669e-30 -3.99541044e-30 -8.43953568e-09]
 [-3.29535899e-30  1.14154584e-30 -8.43953568e-09]
 [-4.20158271e-30  3.85271721e-30  8.43953568e-09]
 [ 8.56793338e-30 -1.14154584e-30  8.43953568e-09]]
stress =  [ 3.46610255e-11  3.46610255e-11 -2.33507938e-10 -8.13832349e-32
 -1.28145362e-32  3.48482864e-27]
energy per atom =  -24.360370599393892
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0