element(s):
['Mn', 'Si']
AFLOW prototype label:
A3B_cF16_225_ac_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6269']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Mn', 'Si']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]
 [0.5  0.5  0.5 ]]
spacegroup =  225
cell =  [[5.6269, 0, 0], [0, 5.6269, 0], [0, 0, 5.6269]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:18:57     -107.737719         8.121757
BFGS:    1 09:18:58     -108.882585         7.152572
BFGS:    2 09:18:58     -109.886253         6.238648
BFGS:    3 09:18:58     -110.756799         5.377126
BFGS:    4 09:18:58     -111.501875         4.565294
BFGS:    5 09:18:58     -112.128743         3.800580
BFGS:    6 09:18:58     -112.644655         3.083948
BFGS:    7 09:18:58     -113.055901         2.406207
BFGS:    8 09:18:58     -113.368526         1.768640
BFGS:    9 09:18:58     -113.588397         1.169164
BFGS:   10 09:18:58     -113.721081         0.605805
BFGS:   11 09:18:58     -113.771851         0.076689
BFGS:   12 09:18:58     -113.772713         0.002735
BFGS:   13 09:18:58     -113.772714         0.000013
BFGS:   14 09:18:58     -113.772714         0.000000
Minimization converged after 14 steps.
Maximum force component: 7.667815267542306e-30 eV/Angstrom
Maximum stress component: 1.8618897484663636e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si']
basis =  [[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 9.71569691e-35]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.35009970e-49 0.00000000e+00]
 [7.05029910e-49 5.00000000e-01 4.13433911e-36]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.822967988321759, -1.286129574527053e-32, -1.955786628164378e-32], [-1.727111710210704e-32, 5.822967988321759, -1.799390843948272e-19], [6.824574532504388e-33, -1.7993908439484215e-19, 5.822967988321759]])
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]
 [ 2.05751049e-30 -6.60317321e-30  3.31354888e-30]
 [-1.35472711e-30  6.73475818e-30  2.10236901e-30]
 [ 2.68328676e-30 -6.79456954e-30 -5.26339894e-31]
 [ 1.91396325e-31  7.28502262e-30  9.56981625e-32]
 [ 1.24407611e-30 -6.41177689e-30  1.62686876e-30]
 [-1.47734038e-30  7.66781527e-30 -2.63169947e-30]
 [ 3.34943569e-31  7.21324900e-30  6.93811678e-31]
 [ 2.72141650e-31 -7.08166402e-30 -1.04071752e-30]
 [ 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 =  [-1.86188975e-10 -1.86188975e-10 -1.86188975e-10  1.74192384e-26
 -9.99687699e-34  1.42844983e-49]
energy per atom =  -7.110794643111413
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0