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:
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
==== 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 15:27:22      -26.785381         3.552592
BFGS:    1 15:27:22      -27.370278         4.223540
BFGS:    2 15:27:22      -28.043940         4.725359
BFGS:    3 15:27:22      -28.776800         5.006167
BFGS:    4 15:27:22      -29.533176         5.035174
BFGS:    5 15:27:22      -30.274022         4.798966
BFGS:    6 15:27:23      -30.961394         4.337459
BFGS:    7 15:27:23      -31.570441         3.778032
BFGS:    8 15:27:23      -32.094816         3.214262
BFGS:    9 15:27:23      -32.533370         2.620901
BFGS:   10 15:27:23      -32.874499         1.895483
BFGS:   11 15:27:23      -33.089549         0.921490
BFGS:   12 15:27:23      -33.136482         0.317489
BFGS:   13 15:27:23      -33.141576         0.033300
BFGS:   14 15:27:23      -33.141636         0.001028
BFGS:   15 15:27:23      -33.141636         0.000004
BFGS:   16 15:27:23      -33.141636         0.000000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0775374340945096e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[3.4375253328183266, -5.343145225972911e-33, -8.028257569270784e-34], [-6.487436613731567e-33, 3.4375253328183266, -1.6106604125481825e-17], [8.802606238877543e-34, -1.6106604125481816e-17, 3.4375253328183266]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.07753743e-11  3.07753743e-11  3.07753743e-11  1.44296427e-28
 -3.47702161e-34  3.37371159e-52]
energy per atom =  -8.285408915759637
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0