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 13:58:05     -351.518805         0.930938
BFGS:    1 13:58:05     -351.499715         0.864812
BFGS:    2 13:58:05     -351.406266         0.621974
BFGS:    3 13:58:06     -351.280601         0.387966
BFGS:    4 13:58:06     -351.112073         0.164202
BFGS:    5 13:58:06     -350.977658         0.003994
BFGS:    6 13:58:06     -350.974016         0.000063
BFGS:    7 13:58:06     -350.973940         0.000003
BFGS:    8 13:58:06     -350.973939         0.000001
BFGS:    9 13:58:06     -350.973935         0.000000
BFGS:   10 13:58:06     -350.973934         0.000000
BFGS:   11 13:58:06     -350.973934         0.000000
BFGS:   12 13:58:06     -350.973934         0.000000
Minimization converged after 12 steps.
Maximum force component: 4.9936630811239716e-30 eV/Angstrom
Maximum stress component: 5.687639040205122e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.05977982e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.842240001625002, 7.582425853825968e-33, -9.670409753063945e-34], [2.8229861271453315e-33, 4.842240001625002, -1.2010748453694122e-18], [1.0479464883400166e-33, -1.2010748453694151e-18, 4.842240001625002]])
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]
 [-5.17271873e-31  9.74858530e-31  4.08346354e-30]
 [-7.51038969e-31 -1.75076634e-30  8.13211069e-31]
 [-6.86379985e-31  2.38740864e-31 -4.13817498e-30]
 [-5.96852161e-32 -2.24814314e-30  6.16747233e-31]
 [ 1.21359939e-30  3.87953905e-31 -6.36642305e-31]
 [-6.66484913e-31 -6.83893101e-31 -4.99366308e-30]
 [-9.94753602e-32 -1.04697817e-30  3.97932527e-30]
 [ 1.17629613e-30  7.75907809e-31  1.13153222e-30]]
stress =  [-5.68763904e-10 -5.68763904e-10 -5.68763904e-10 -2.40615374e-27
  0.00000000e+00  5.75931347e-59]
energy per atom =  -29.247827826511458
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0