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 16:28:18      -12.782378         0.024081
BFGS:    1 16:28:18      -12.782401         0.021125
BFGS:    2 16:28:18      -12.782475         0.001433
BFGS:    3 16:28:18      -12.782475         0.000066
BFGS:    4 16:28:18      -12.782475         0.000000
BFGS:    5 16:28:18      -12.782475         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.657382736015269e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.570356826859356, 4.291858442845626e-34, -6.032476817213871e-33], [5.2550326126727304e-33, 3.570356826859356, 1.0084436907964933e-20], [4.3686069638972585e-33, 1.0084436907962706e-20, 3.570356826859356]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.65738274e-13 -9.65738274e-13 -9.65738274e-13  7.39614219e-29
 -4.02889522e-35  3.71265764e-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