element(s):
['Mg', 'O']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3247', '1.5341535', '0.50012898', '0.89444102']
model name:
Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mg', 'O']
representative atom coordinates =  [[0.33333333 0.66666667 0.50012898]
 [0.33333333 0.66666667 0.89444102]]
spacegroup =  186
cell =  [[3.3247, 0, 0], [-1.66235, 2.8792746599621, 0], [0, 0, 5.1006]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:46:01      -83.903868         1.221546
BFGS:    1 12:46:01      -83.955479         1.067780
BFGS:    2 12:46:01      -84.060751         0.599142
BFGS:    3 12:46:01      -84.098632         0.141581
BFGS:    4 12:46:01      -84.099242         0.149924
BFGS:    5 12:46:01      -84.100519         0.120967
BFGS:    6 12:46:01      -84.101095         0.077827
BFGS:    7 12:46:01      -84.101590         0.065216
BFGS:    8 12:46:01      -84.102080         0.061437
BFGS:    9 12:46:01      -84.102537         0.036241
BFGS:   10 12:46:01      -84.102730         0.018965
BFGS:   11 12:46:01      -84.102783         0.003446
BFGS:   12 12:46:02      -84.102792         0.000199
BFGS:   13 12:46:02      -84.102792         0.000015
BFGS:   14 12:46:02      -84.102789         0.000001
BFGS:   15 12:46:02      -84.102787         0.000001
BFGS:   16 12:46:02      -84.102791         0.000003
BFGS:   17 12:46:02      -84.102788         0.000000
BFGS:   18 12:46:02      -84.102788         0.000000
BFGS:   19 12:46:02      -84.102787         0.000001
BFGS:   20 12:46:02      -84.102792         0.000002
BFGS:   21 12:46:02      -84.102789         0.000002
BFGS:   22 12:46:02      -84.102790         0.000000
BFGS:   23 12:46:02      -84.102790         0.000000
BFGS:   24 12:46:02      -84.102790         0.000000
BFGS:   25 12:46:03      -84.102790         0.000000
BFGS:   26 12:46:03      -84.102790         0.000000
BFGS:   27 12:46:03      -84.102790         0.000000
BFGS:   28 12:46:03      -84.102790         0.000000
BFGS:   29 12:46:03      -84.102790         0.000000
BFGS:   30 12:46:03      -84.102790         0.000000
BFGS:   31 12:46:03      -84.102790         0.000000
BFGS:   32 12:46:03      -84.102790         0.000000
BFGS:   33 12:46:03      -84.102790         0.000000
BFGS:   34 12:46:03      -84.102790         0.000000
Minimization converged after 34 steps.
Maximum force component: 9.880920082139253e-09 eV/Angstrom
Maximum stress component: 3.815414442319565e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Mg', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.50401519]
 [0.66666666 0.33333334 0.00401519]
 [0.33333333 0.66666667 0.89055481]
 [0.66666666 0.33333334 0.39055481]]
cellpar =  Cell([[3.211247412112258, 2.257824680228438e-17, -7.884792752047467e-37], [-1.605623706056129, 2.78102183672625, -1.072651686331282e-36], [-5.8408445808771184e-37, 9.60993860198753e-37, 5.049958295178592]])
forces =  [[-1.94793984e-23  9.20162939e-24  9.88091818e-09]
 [ 1.94793984e-23 -9.20162939e-24  9.88091818e-09]
 [ 7.08341760e-24 -1.22688392e-23 -9.88092008e-09]
 [-1.41668352e-23 -9.96087498e-41 -9.88092008e-09]]
stress =  [-2.51220274e-11 -2.51220274e-11  3.81541444e-10  1.17021862e-33
  4.50427729e-46 -1.96013741e-27]
energy per atom =  -21.025697537184968
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0