element(s):
['H', 'Zr']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8084']
model name:
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Zr']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[4.8084, 0, 0], [0, 4.8084, 0], [0, 0, 4.8084]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 20:01:01      -50.990918        0.7757
BFGS:    1 20:01:01      -51.016448        0.7601
BFGS:    2 20:01:01      -51.125086        0.6879
BFGS:    3 20:01:01      -51.222694        0.6130
BFGS:    4 20:01:01      -51.308853        0.5353
BFGS:    5 20:01:01      -51.383131        0.4546
BFGS:    6 20:01:01      -51.445083        0.3709
BFGS:    7 20:01:01      -51.494253        0.2842
BFGS:    8 20:01:01      -51.530170        0.1942
BFGS:    9 20:01:01      -51.552351        0.1010
BFGS:   10 20:01:01      -51.560301        0.0044
BFGS:   11 20:01:01      -51.560316        0.0001
BFGS:   12 20:01:01      -51.560316        0.0000
BFGS:   13 20:01:01      -51.560316        0.0000
Minimization converged after 13 steps.
Maximum force component: 9.187973588328142e-31 eV/Angstrom
Maximum stress component: 1.1213333829809857e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 1.00000000e+00 1.00000000e+00]
 [2.96026871e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]]
cellpar =  Cell([[4.622740930133448, 6.731678617624523e-33, 9.369252943429824e-33], [1.2450467032705833e-32, 4.622740930133448, -9.068517716137287e-18], [-9.064898488086286e-33, -9.068517716137259e-18, 4.622740930133448]])
forces =  [[ 5.69796812e-32  3.56123007e-32  2.07738421e-32]
 [-2.57595642e-31 -1.13959362e-31 -9.18797359e-31]
 [-1.87706502e-32 -5.22313744e-32  5.27062051e-31]
 [-3.75116234e-31 -1.28649436e-31  5.27062051e-31]
 [ 2.27918725e-31 -2.84898406e-32  8.66565984e-31]
 [-2.65905179e-31 -4.51089143e-32  1.13959362e-31]
 [-3.46626394e-31  5.43087586e-32 -6.35086030e-31]
 [ 4.04199613e-31  5.22313744e-32 -4.40405452e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.12133338e-13  1.12133338e-13  1.12133338e-13 -1.04138238e-30
  8.22142831e-50  2.93797347e-62]
energy per atom =  -4.296693024527967
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0