element(s):
['Al', 'N', 'Ti']
AFLOW prototype label:
AB3C4_hP16_194_c_af_ef
Parameter names:
['a', 'c/a', 'z3', 'z4', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0384', '7.8356043', '0.15529686', '0.60528139', '0.053831203']
model name:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'N', 'N', 'Ti', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.60528139]
 [0.         0.         0.65529686]
 [0.33333333 0.66666667 0.0538312 ]]
spacegroup =  194
cell =  [[3.0384, 0, 0], [-1.5192, 2.6313315868586, 0], [0, 0, 23.8077]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:16:18      -93.983110        0.7981
BFGS:    1 14:16:18      -94.036925        0.6929
BFGS:    2 14:16:18      -94.150157        0.5698
BFGS:    3 14:16:18      -94.170675        0.5229
BFGS:    4 14:16:18      -94.222449        0.4576
BFGS:    5 14:16:18      -94.267796        0.4270
BFGS:    6 14:16:18      -94.304045        0.3096
BFGS:    7 14:16:18      -94.326605        0.2459
BFGS:    8 14:16:18      -94.333012        0.1856
BFGS:    9 14:16:18      -94.337583        0.1472
BFGS:   10 14:16:18      -94.341348        0.1446
BFGS:   11 14:16:18      -94.343562        0.1103
BFGS:   12 14:16:18      -94.345301        0.0764
BFGS:   13 14:16:18      -94.346183        0.0415
BFGS:   14 14:16:18      -94.346455        0.0191
BFGS:   15 14:16:18      -94.346497        0.0119
BFGS:   16 14:16:18      -94.346504        0.0119
BFGS:   17 14:16:18      -94.346512        0.0118
BFGS:   18 14:16:18      -94.346530        0.0113
BFGS:   19 14:16:18      -94.346561        0.0136
BFGS:   20 14:16:19      -94.346599        0.0125
BFGS:   21 14:16:19      -94.346620        0.0059
BFGS:   22 14:16:19      -94.346625        0.0010
BFGS:   23 14:16:19      -94.346625        0.0001
BFGS:   24 14:16:19      -94.346625        0.0000
BFGS:   25 14:16:19      -94.346625        0.0000
BFGS:   26 14:16:19      -94.346625        0.0000
BFGS:   27 14:16:19      -94.346625        0.0000
BFGS:   28 14:16:19      -94.346625        0.0000
Minimization converged after 28 steps.
Maximum force component: 5.695566164531927e-09 eV/Angstrom
Maximum stress component: 7.473843955102913e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'N', 'N', 'N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333337e-09 0.00000000e+00]
 [9.99999997e-01 3.33333337e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 6.07082613e-01]
 [6.66666663e-01 3.33333337e-01 1.07082613e-01]
 [6.66666663e-01 3.33333337e-01 3.92917387e-01]
 [3.33333330e-01 6.66666670e-01 8.92917387e-01]
 [9.99999997e-01 3.33333337e-09 6.56761437e-01]
 [9.99999997e-01 3.33333337e-09 1.56761437e-01]
 [9.99999997e-01 3.33333337e-09 3.43238563e-01]
 [9.99999997e-01 3.33333337e-09 8.43238563e-01]
 [3.33333330e-01 6.66666670e-01 5.26981555e-02]
 [6.66666663e-01 3.33333337e-01 5.52698155e-01]
 [6.66666663e-01 3.33333337e-01 9.47301845e-01]
 [3.33333330e-01 6.66666670e-01 4.47301845e-01]]
cellpar =  Cell([[2.9883415811076675, -2.3167692734208657e-18, 1.4413074738557924e-30], [-1.4941707905538337, 2.587979724424595, 2.8826143940412835e-30], [1.1260249768004344e-29, 3.2505538545709854e-29, 23.32803244418316]])
forces =  [[-4.62644314e-62 -1.33553899e-61 -9.58467333e-32]
 [ 2.76256154e-32 -2.65827608e-32 -2.36873093e-62]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.82244075e-32 -1.70129677e-31 -5.69556616e-09]
 [-1.59614669e-31  1.06331035e-31 -5.69556616e-09]
 [-2.94673228e-31  8.50648424e-32  5.69556616e-09]
 [ 2.45561028e-31 -8.50648266e-32  5.69556616e-09]
 [-2.45561044e-32  1.27597247e-31 -3.74378805e-09]
 [-2.94673232e-31  4.25324120e-32 -3.74378805e-09]
 [-1.96448819e-31  1.70129674e-31  3.74378805e-09]
 [-1.47336613e-31 -8.50648293e-32  3.74378805e-09]
 [-7.36683064e-32 -4.25324136e-32  2.58634302e-09]
 [ 3.71411052e-31 -1.32913800e-31  2.58634302e-09]
 [ 1.79566499e-31 -1.40888636e-31 -2.58634302e-09]
 [-4.66565950e-31  2.97726917e-31 -2.58634302e-09]]
stress =  [ 4.47733687e-10  4.47733687e-10  7.47384396e-10  5.98385470e-33
 -1.72784964e-36 -1.72394287e-26]
energy per atom =  -5.896664049289295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0