element(s):
['Zr']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5286']
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 =  225
cell =  [[4.5286, 0, 0], [0, 4.5286, 0], [0, 0, 4.5286]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:38:22      -25.616939         0.399161
BFGS:    1 15:38:22      -25.623546         0.373128
BFGS:    2 15:38:22      -25.660191         0.102545
BFGS:    3 15:38:22      -25.662550         0.022327
BFGS:    4 15:38:22      -25.662658         0.001219
BFGS:    5 15:38:23      -25.662658         0.000006
BFGS:    6 15:38:23      -25.662658         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.819640324628097e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.609478280204729, 2.2587142304241782e-32, 7.617202400893868e-34], [2.0499901729125173e-32, 4.609478280204729, -1.0689616508681844e-18], [-2.3511974284684633e-32, -1.068961650868165e-18, 4.609478280204729]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.81964032e-10 -1.81964032e-10 -1.81964032e-10  5.55057447e-27
  3.02145190e-35  1.49235321e-51]
energy per atom =  -6.415664533445004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0