element(s):
['Co', 'Ti']
AFLOW prototype label:
A3B_cP4_221_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.6462']
Parameter values for parameter set 1:
['3.8418']
model name:
MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Co', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.6462, 0, 0], [0, 3.6462, 0], [0, 0, 3.6462]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:31:26      -19.376708         0.454255
BFGS:    1 10:31:26      -19.384948         0.392075
BFGS:    2 10:31:26      -19.407933         0.024863
BFGS:    3 10:31:27      -19.408020         0.001238
BFGS:    4 10:31:27      -19.408020         0.000004
BFGS:    5 10:31:27      -19.408020         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.532468861772927e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Co', 'Co', 'Co', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.21795077e-16 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.21795077e-16]
 [0.00000000e+00 1.21795077e-16 1.21795077e-16]]
cellpar =  Cell([[3.6051041164112325, -3.7003846316125384e-36, -6.648712666813529e-33], [-1.1320839780013648e-33, 3.6051041164112325, -6.695001945615505e-20], [4.4478970213186206e-33, -6.695001945616535e-20, 3.6051041164112325]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.53246886e-11 -4.53246886e-11 -4.53246886e-11  4.26709217e-28
 -3.16128450e-34 -1.75456599e-50]
energy per atom =  -4.8520049706454875
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Co', 'Ti']
representative atom coordinates =  [[0.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  221
cell =  [[3.8418, 0, 0], [0, 3.8418, 0], [0, 0, 3.8418]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:31:40      -18.538763         2.100944
BFGS:    1 10:31:40      -18.719942         1.920509
BFGS:    2 10:31:40      -18.983053         1.578722
BFGS:    3 10:31:40      -19.190743         1.180589
BFGS:    4 10:31:40      -19.334109         0.720021
BFGS:    5 10:31:40      -19.403295         0.190346
BFGS:    6 10:31:40      -19.407978         0.018262
BFGS:    7 10:31:40      -19.408020         0.000403
BFGS:    8 10:31:40      -19.408020         0.000001
BFGS:    9 10:31:40      -19.408020         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.019854367946754e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Co', 'Co', 'Co', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]
 [4.21427729e-65 1.00000000e+00 1.00000000e+00]]
cellpar =  Cell([[3.605104116454062, 1.4437451100160412e-32, -8.924120106183737e-35], [1.8656126082429066e-32, 3.605104116454062, 7.972142951830779e-18], [-1.8714166487492663e-33, 7.972142951830779e-18, 3.605104116454062]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.01985437e-12 -3.01985437e-12 -3.01985437e-12  7.30209597e-30
  1.58064225e-34 -3.25472215e-52]
energy per atom =  -4.852004970645486
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0