element(s):
['Mn', 'Si']
AFLOW prototype label:
AB_cP8_198_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9953', '0.14652157', '0.84483513']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mn', 'Si']
representative atom coordinates =  [[0.14652157 0.14652157 0.14652157]
 [0.84483513 0.84483513 0.84483513]]
spacegroup =  198
cell =  [[4.9953, 0, 0], [0, 4.9953, 0], [0, 0, 4.9953]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:24:04      -59.705093       10.0726
BFGS:    1 15:24:04      -61.238554       10.1344
BFGS:    2 15:24:04      -62.784422       10.1713
BFGS:    3 15:24:04      -64.337344       10.1772
BFGS:    4 15:24:04      -65.891864       10.1491
BFGS:    5 15:24:04      -67.438074       10.0613
BFGS:    6 15:24:04      -68.964801        9.9145
BFGS:    7 15:24:04      -70.461442        9.7097
BFGS:    8 15:24:04      -71.917673        9.4429
BFGS:    9 15:24:04      -73.321142        9.0671
BFGS:   10 15:24:04      -74.657166        8.5932
BFGS:   11 15:24:04      -75.910896        8.0083
BFGS:   12 15:24:04      -77.066793        7.3090
BFGS:   13 15:24:04      -78.104868        6.4594
BFGS:   14 15:24:04      -79.003739        5.4711
BFGS:   15 15:24:05      -79.739434        4.2823
BFGS:   16 15:24:05      -80.282379        2.9059
BFGS:   17 15:24:05      -80.599424        1.2739
BFGS:   18 15:24:05      -80.665489        0.1716
BFGS:   19 15:24:05      -80.666613        0.0100
BFGS:   20 15:24:05      -80.666617        0.0016
BFGS:   21 15:24:05      -80.666617        0.0007
BFGS:   22 15:24:05      -80.666617        0.0000
BFGS:   23 15:24:05      -80.666617        0.0000
BFGS:   24 15:24:05      -80.666617        0.0000
BFGS:   25 15:24:05      -80.666617        0.0000
BFGS:   26 15:24:05      -80.666617        0.0000
BFGS:   27 15:24:05      -80.666617        0.0000
Minimization converged after 27 steps.
Maximum force component: 2.401870234751328e-09 eV/Angstrom
Maximum stress component: 1.7912487138881645e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.15383865 0.15383865 0.15383865]
 [0.34616135 0.84616135 0.65383865]
 [0.84616135 0.65383865 0.34616135]
 [0.65383865 0.34616135 0.84616135]
 [0.84776976 0.84776976 0.84776976]
 [0.65223024 0.15223024 0.34776976]
 [0.15223024 0.34776976 0.65223024]
 [0.34776976 0.65223024 0.15223024]]
cellpar =  Cell([4.442906122712616, 4.442906122712616, 4.442906122712616])
forces =  [[ 1.49558989e-09  1.49558989e-09  1.49558989e-09]
 [-1.49558989e-09 -1.49558989e-09  1.49558989e-09]
 [-1.49558989e-09  1.49558989e-09 -1.49558989e-09]
 [ 1.49558989e-09 -1.49558989e-09 -1.49558989e-09]
 [-2.40187023e-09 -2.40187023e-09 -2.40187023e-09]
 [ 2.40187023e-09  2.40187023e-09 -2.40187023e-09]
 [ 2.40187023e-09 -2.40187023e-09  2.40187023e-09]
 [-2.40187023e-09  2.40187023e-09  2.40187023e-09]]
stress =  [1.79124871e-12 1.79124871e-12 1.79124871e-12 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -10.08332715754562
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0