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_SmirnovaStarikov_2017_ZrNb__SM_937902197407_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 15:38:23      -25.941021         0.129639
BFGS:    1 15:38:23      -25.941671         0.104466
BFGS:    2 15:38:23      -25.942888         0.000423
BFGS:    3 15:38:23      -25.942888         0.000005
BFGS:    4 15:38:23      -25.942888         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.723347464734014e-13 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([[4.539433016533687, -1.8161966541751655e-33, -3.143771975287037e-34], [-1.549988266266974e-32, 4.539433016533687, -1.2569990815177007e-20], [-9.373573432507208e-35, -1.2569990815176019e-20, 4.539433016533687]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.72334746e-13  1.72334746e-13  1.72334746e-13 -1.22906953e-31
  9.96933030e-35  4.40354324e-52]
energy per atom =  -6.485721985997081
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0