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 12:37:21      -59.705093        10.072570
BFGS:    1 12:37:21      -61.238554        10.134446
BFGS:    2 12:37:21      -62.784422        10.171265
BFGS:    3 12:37:21      -64.337344        10.177244
BFGS:    4 12:37:21      -65.891864        10.149096
BFGS:    5 12:37:21      -67.438074        10.061326
BFGS:    6 12:37:21      -68.964801         9.914541
BFGS:    7 12:37:21      -70.461442         9.709652
BFGS:    8 12:37:22      -71.917673         9.442901
BFGS:    9 12:37:22      -73.321142         9.067126
BFGS:   10 12:37:22      -74.657166         8.593200
BFGS:   11 12:37:22      -75.910896         8.008342
BFGS:   12 12:37:22      -77.066793         7.309050
BFGS:   13 12:37:22      -78.104868         6.459357
BFGS:   14 12:37:22      -79.003739         5.471129
BFGS:   15 12:37:22      -79.739434         4.282348
BFGS:   16 12:37:22      -80.282379         2.905893
BFGS:   17 12:37:22      -80.599424         1.273934
BFGS:   18 12:37:22      -80.665489         0.171593
BFGS:   19 12:37:22      -80.666613         0.010049
BFGS:   20 12:37:23      -80.666617         0.001629
BFGS:   21 12:37:23      -80.666617         0.000722
BFGS:   22 12:37:23      -80.666617         0.000003
BFGS:   23 12:37:23      -80.666617         0.000000
BFGS:   24 12:37:23      -80.666617         0.000000
BFGS:   25 12:37:23      -80.666617         0.000000
BFGS:   26 12:37:23      -80.666617         0.000000
BFGS:   27 12:37:23      -80.666617         0.000000
Minimization converged after 27 steps.
Maximum force component: 2.401870234751328e-09 eV/Angstrom
Maximum stress component: 1.7912280634465288e-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 =  [1.79122806e-12 1.79122806e-12 1.79122806e-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