element(s):
['Mo']
AFLOW prototype label:
A_hP4_194_ac
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7695', '3.5762773']
model name:
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mo', 'Mo']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.7695, 0, 0], [-1.38475, 2.398457355781, 0], [0, 0, 9.9045]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:20:22      -88.450730        0.7491
BFGS:    1 15:20:22      -88.469549        0.6148
BFGS:    2 15:20:22      -88.534317        0.6983
BFGS:    3 15:20:22      -88.566822        0.6942
BFGS:    4 15:20:22      -88.584855        0.5832
BFGS:    5 15:20:22      -88.596340        0.3670
BFGS:    6 15:20:22      -88.602301        0.1991
BFGS:    7 15:20:22      -88.605714        0.0600
BFGS:    8 15:20:22      -88.606274        0.0103
BFGS:    9 15:20:22      -88.606284        0.0011
BFGS:   10 15:20:22      -88.606284        0.0000
BFGS:   11 15:20:22      -88.606284        0.0000
BFGS:   12 15:20:22      -88.606284        0.0000
Minimization converged after 12 steps.
Maximum force component: 7.676762930676959e-32 eV/Angstrom
Maximum stress component: 6.9443083707263235e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mo', 'Mo', 'Mo', 'Mo']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]]
cellpar =  Cell([[2.86339604562791, -1.7275883548275579e-18, -6.309281840795616e-35], [-1.431698022813955, 2.479773716609676, -1.3114373299762685e-34], [-2.2425145431964023e-34, -6.358743604443706e-34, 9.34219501140717]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.92279110e-32  2.00586559e-32 -7.67676293e-32]
 [ 5.88234687e-33  1.01885236e-32  7.67676293e-32]]
stress =  [-2.60740538e-12 -2.60740538e-12  6.94430837e-12  5.87820704e-44
  2.03567865e-44 -1.85891567e-28]
energy per atom =  -4.875775096388157
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0