element(s):
['Fe', 'O']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3217']
model name:
Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'O']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[4.3217, 0, 0], [0, 4.3217, 0], [0, 0, 4.3217]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:40:05     -272.731009         6.329975
BFGS:    1 15:40:06     -272.319601         5.861542
BFGS:    2 15:40:06     -271.870145         5.413609
BFGS:    3 15:40:06     -271.384824         4.985357
BFGS:    4 15:40:06     -270.865918         4.575745
BFGS:    5 15:40:06     -270.314865         4.184314
BFGS:    6 15:40:06     -269.733851         3.810300
BFGS:    7 15:40:06     -269.124670         3.452583
BFGS:    8 15:40:06     -268.488834         3.110609
BFGS:    9 15:40:06     -267.827782         2.783857
BFGS:   10 15:40:06     -267.143091         2.471695
BFGS:   11 15:40:06     -266.436466         2.173326
BFGS:   12 15:40:06     -265.709040         1.888155
BFGS:   13 15:40:06     -264.962266         1.615875
BFGS:   14 15:40:06     -264.197034         1.356145
BFGS:   15 15:40:06     -263.415206         1.107724
BFGS:   16 15:40:06     -262.617197         0.870481
BFGS:   17 15:40:06     -261.804727         0.644037
BFGS:   18 15:40:06     -260.978479         0.427895
BFGS:   19 15:40:06     -260.139653         0.221573
BFGS:   20 15:40:06     -259.288729         0.024763
BFGS:   21 15:40:06     -259.180916         0.000632
BFGS:   22 15:40:06     -259.178071         0.000006
BFGS:   23 15:40:06     -259.178049         0.000001
BFGS:   24 15:40:06     -259.178060         0.000001
BFGS:   25 15:40:06     -259.178051         0.000003
BFGS:   26 15:40:06     -259.178051         0.000000
Minimization converged after 26 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.241655755071151e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 2.37505204e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.09682811e-67 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [5.62525325e-49 3.95842007e-34 5.00000000e-01]]
cellpar =  Cell([[4.865400619369849, 5.442306134325925e-32, 2.034027231393198e-32], [1.4742585938411516e-32, 4.865400619369849, 5.357024380410487e-18], [2.7734625923373974e-32, 5.357024380410481e-18, 4.865400619369849]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.24165576e-10 -4.24165576e-10 -4.24165576e-10  6.80360912e-26
 -3.73164613e-33  5.81582702e-49]
energy per atom =  -32.39725635731888
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0