element(s):
['Al', 'Cu']
AFLOW prototype label:
A2B_tP3_123_e_a
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:
['4.1364', '0.69686201']
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.  0.5 0.5]
 [0.  0.  0. ]]
spacegroup =  123
cell =  [[4.1364, 0, 0], [0, 4.1364, 0], [0, 0, 2.8825]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:42:26       -9.931297        0.1032
BFGS:    1 15:42:27       -9.931592        0.0961
BFGS:    2 15:42:28       -9.933690        0.0920
BFGS:    3 15:42:30       -9.933809        0.0899
BFGS:    4 15:42:32       -9.935609        0.0060
BFGS:    5 15:42:33       -9.935614        0.0004
BFGS:    6 15:42:34       -9.935614        0.0000
BFGS:    7 15:42:35       -9.935614        0.0000
BFGS:    8 15:42:37       -9.935614        0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.672499842227481e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Cu']
basis =  [[3.86082269e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]]
cellpar =  Cell([[4.0822800429300745, -9.218463714163977e-37, 8.287750130718951e-40], [-1.0131444109232347e-36, 4.082280042930074, 1.771114620095674e-18], [-2.0758699284211374e-33, 1.2444601721096237e-18, 2.9281434155229817]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.65827327e-12  1.65827327e-12  3.67249984e-12  7.58364338e-28
 -5.15579126e-34 -9.08071677e-50]
energy per atom =  -3.3118713170344676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0