element(s):
['Mo']
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:
['4.028']
model name:
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.028, 0, 0], [0, 4.028, 0], [0, 0, 4.028]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:05:06      -88.439461        0.2249
BFGS:    1 17:05:06      -88.441376        0.1728
BFGS:    2 17:05:06      -88.444214        0.0060
BFGS:    3 17:05:06      -88.444218        0.0002
BFGS:    4 17:05:06      -88.444218        0.0000
BFGS:    5 17:05:06      -88.444218        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.8166649642751397e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.46318379e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.042378036324929, 1.250390996690714e-34, 8.662606377951154e-33], [-3.814192622787207e-33, 4.042378036324929, 5.9790322921077476e-21], [-4.922314991612556e-33, 5.9790322921099e-21, 4.042378036324929]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.81666496e-13 -2.81666496e-13 -2.81666496e-13  2.99579127e-29
 -3.24115148e-35  6.67312137e-51]
energy per atom =  -4.83525865621888
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0