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 20:25:12     -272.731009         6.329975
BFGS:    1 20:25:12     -272.319601         5.861542
BFGS:    2 20:25:13     -271.870145         5.413609
BFGS:    3 20:25:13     -271.384824         4.985357
BFGS:    4 20:25:13     -270.865918         4.575745
BFGS:    5 20:25:13     -270.314865         4.184314
BFGS:    6 20:25:13     -269.733851         3.810300
BFGS:    7 20:25:13     -269.124670         3.452583
BFGS:    8 20:25:13     -268.488834         3.110609
BFGS:    9 20:25:13     -267.827782         2.783857
BFGS:   10 20:25:13     -267.143091         2.471695
BFGS:   11 20:25:13     -266.436466         2.173326
BFGS:   12 20:25:13     -265.709040         1.888155
BFGS:   13 20:25:14     -264.962266         1.615875
BFGS:   14 20:25:14     -264.197034         1.356145
BFGS:   15 20:25:14     -263.415206         1.107724
BFGS:   16 20:25:14     -262.617197         0.870481
BFGS:   17 20:25:14     -261.804727         0.644037
BFGS:   18 20:25:15     -260.978479         0.427895
BFGS:   19 20:25:15     -260.139653         0.221573
BFGS:   20 20:25:15     -259.288729         0.024763
BFGS:   21 20:25:15     -259.180916         0.000632
BFGS:   22 20:25:15     -259.178071         0.000006
BFGS:   23 20:25:16     -259.178049         0.000001
BFGS:   24 20:25:16     -259.178060         0.000001
BFGS:   25 20:25:16     -259.178051         0.000003
BFGS:   26 20:25:16     -259.178051         0.000000
Minimization converged after 26 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.254996027991386e-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 3.16673605e-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 1.68757597e-48 1.40631331e-49]
 [3.51578328e-49 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 3.16673605e-34 5.00000000e-01]]
cellpar =  Cell([[4.8654006193667545, 2.624204038251632e-32, 4.126662202934342e-33], [4.486315780901618e-33, 4.8654006193667545, -1.5059588874542708e-17], [-1.237009366505792e-32, -1.5059588874542705e-17, 4.8654006193667545]])
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 =  [-4.25499603e-10 -4.25499603e-10 -4.25499603e-10 -8.20621495e-26
 -8.04771794e-34 -7.94699154e-50]
energy per atom =  -32.39725635732167
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0