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 13:03:27      -83.903868         1.221546
BFGS:    1 13:03:27      -83.955479         1.067780
BFGS:    2 13:03:27      -84.060751         0.599142
BFGS:    3 13:03:27      -84.098632         0.141581
BFGS:    4 13:03:27      -84.099242         0.149924
BFGS:    5 13:03:27      -84.100519         0.120967
BFGS:    6 13:03:27      -84.101095         0.077827
BFGS:    7 13:03:27      -84.101590         0.065216
BFGS:    8 13:03:27      -84.102080         0.061437
BFGS:    9 13:03:27      -84.102537         0.036241
BFGS:   10 13:03:27      -84.102730         0.018965
BFGS:   11 13:03:27      -84.102783         0.003446
BFGS:   12 13:03:27      -84.102792         0.000199
BFGS:   13 13:03:27      -84.102792         0.000015
BFGS:   14 13:03:27      -84.102789         0.000001
BFGS:   15 13:03:27      -84.102787         0.000001
BFGS:   16 13:03:27      -84.102791         0.000003
BFGS:   17 13:03:27      -84.102788         0.000000
BFGS:   18 13:03:27      -84.102788         0.000000
BFGS:   19 13:03:27      -84.102787         0.000001
BFGS:   20 13:03:27      -84.102792         0.000002
BFGS:   21 13:03:27      -84.102789         0.000002
BFGS:   22 13:03:27      -84.102790         0.000000
BFGS:   23 13:03:27      -84.102790         0.000000
BFGS:   24 13:03:27      -84.102790         0.000000
BFGS:   25 13:03:27      -84.102790         0.000000
BFGS:   26 13:03:27      -84.102790         0.000000
BFGS:   27 13:03:27      -84.102790         0.000000
BFGS:   28 13:03:28      -84.102790         0.000000
BFGS:   29 13:03:28      -84.102790         0.000000
BFGS:   30 13:03:28      -84.102790         0.000000
BFGS:   31 13:03:28      -84.102790         0.000000
BFGS:   32 13:03:28      -84.102790         0.000000
BFGS:   33 13:03:28      -84.102790         0.000000
BFGS:   34 13:03:28      -84.102790         0.000000
Minimization converged after 34 steps.
Maximum force component: 9.88063955653651e-09 eV/Angstrom
Maximum stress component: 3.815565870818434e-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([[3.2112474121122645, 2.442688525483743e-17, 3.131956582206034e-39], [-1.6056237060561322, 2.7810218367262576, -6.86060920538851e-39], [-1.6297791990421622e-37, -1.6503180552551644e-36, 5.049958295178639]])
forces =  [[ 4.07296512e-23 -2.14704686e-23  9.88063956e-09]
 [-2.83336704e-23  2.45376784e-23  9.88063956e-09]
 [-4.07296512e-23  2.14704686e-23 -9.88063456e-09]
 [ 2.83336704e-23 -2.45376784e-23 -9.88063456e-09]]
stress =  [-2.50988127e-11 -2.50988127e-11  3.81556587e-10 -5.85109312e-34
 -1.01343906e-33 -2.46582048e-24]
energy per atom =  -21.025697537185096
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0