element(s):
['Cr', 'O']
AFLOW prototype label:
AB2_cF12_225_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7625']
model name:
Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cr', 'O']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  225
cell =  [[4.7625, 0, 0], [0, 4.7625, 0], [0, 0, 4.7625]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:14:32     -351.518805        0.9309
BFGS:    1 17:14:32     -351.499715        0.8648
BFGS:    2 17:14:32     -351.406266        0.6220
BFGS:    3 17:14:32     -351.280601        0.3880
BFGS:    4 17:14:32     -351.112073        0.1642
BFGS:    5 17:14:32     -350.977658        0.0040
BFGS:    6 17:14:32     -350.974016        0.0001
BFGS:    7 17:14:32     -350.973940        0.0000
BFGS:    8 17:14:32     -350.973939        0.0000
BFGS:    9 17:14:32     -350.973935        0.0000
BFGS:   10 17:14:32     -350.973934        0.0000
BFGS:   11 17:14:32     -350.973934        0.0000
BFGS:   12 17:14:32     -350.973934        0.0000
Minimization converged after 12 steps.
Maximum force component: 4.476391208178851e-31 eV/Angstrom
Maximum stress component: 5.687252985893001e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]
 [0.25 0.25 0.75]
 [0.75 0.75 0.75]
 [0.25 0.75 0.25]
 [0.75 0.25 0.25]]
cellpar =  Cell([[4.842240001624994, 1.7654332806560743e-33, 2.2765839698067613e-33], [1.1317848200776234e-32, 4.842240001624994, -5.061031928231382e-19], [7.063036430088635e-33, -5.061031928231424e-19, 4.842240001624994]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.64134344e-31  2.88478545e-31  1.59160576e-31]
 [-1.98950720e-32 -2.38740864e-31  4.17796513e-31]
 [-2.01437604e-31  3.07285605e-31  1.69108112e-31]
 [ 2.98426081e-32 -2.18845792e-31 -1.19370432e-31]
 [ 3.97901441e-32  1.32892864e-31 -3.08373617e-31]
 [ 4.47639121e-32 -2.33767096e-31 -3.60598181e-31]
 [ 1.24344200e-32 -4.47639121e-31  1.89003184e-31]
 [-1.09422896e-31  5.87526346e-32  2.48688400e-32]]
stress =  [-5.68725299e-10 -5.68725299e-10 -5.68725299e-10 -1.07168035e-25
  1.12146715e-32  1.69632533e-48]
energy per atom =  -29.2478278265114
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0