element(s):
['Al', 'Cu']
AFLOW prototype label:
AB3_cP4_221_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.6765']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Cu']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]]
spacegroup =  221
cell =  [[3.6765, 0, 0], [0, 3.6765, 0], [0, 0, 3.6765]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:58:29      -12.442749        0.5218
BFGS:    1 13:58:29      -12.453839        0.4701
BFGS:    2 13:58:30      -12.498895        0.1334
BFGS:    3 13:58:30      -12.502828        0.0009
BFGS:    4 13:58:30      -12.502828        0.0000
BFGS:    5 13:58:30      -12.502828        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.060794306662594e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Cu', 'Cu', 'Cu']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.13904199e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.13904199e-35]]
cellpar =  Cell([[3.7476439155330423, 8.774491833508562e-33, 2.3664215865810595e-33], [2.850571547662513e-32, 3.7476439155330423, -2.8543650579409277e-18], [1.3605085526188537e-32, -2.8543650579409308e-18, 3.7476439155330423]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-9.06079431e-11 -9.06079431e-11 -9.06079431e-11  3.15236843e-27
  5.11941828e-34 -5.29252437e-50]
energy per atom =  -3.125706940624167
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0