element(s):
['Zr']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5751']
model name:
Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0 0 0]]
spacegroup =  229
cell =  [[3.5751, 0, 0], [0, 3.5751, 0], [0, 0, 3.5751]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:19:24      -12.782378         0.024081
BFGS:    1 17:19:24      -12.782401         0.021125
BFGS:    2 17:19:24      -12.782475         0.001433
BFGS:    3 17:19:25      -12.782475         0.000066
BFGS:    4 17:19:25      -12.782475         0.000000
BFGS:    5 17:19:25      -12.782475         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.654590942966625e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.5703568268593564, 3.4501981819422275e-33, 2.1133391545826202e-34], [2.2654871557441623e-33, 3.5703568268593564, 1.0069216596604662e-20], [8.886308508446251e-34, 1.0069216596603455e-20, 3.5703568268593564]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.65459094e-13 -9.65459094e-13 -9.65459094e-13  2.17455099e-29
 -1.61155809e-34  2.65833984e-51]
energy per atom =  -6.391237736826792
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0