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:
MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002
==== 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 12:15:18      -93.983110         0.798067
BFGS:    1 12:15:18      -94.036925         0.692868
BFGS:    2 12:15:18      -94.150157         0.569769
BFGS:    3 12:15:18      -94.170675         0.522920
BFGS:    4 12:15:18      -94.222449         0.457612
BFGS:    5 12:15:18      -94.267796         0.426969
BFGS:    6 12:15:18      -94.304045         0.309619
BFGS:    7 12:15:18      -94.326605         0.245937
BFGS:    8 12:15:18      -94.333012         0.185553
BFGS:    9 12:15:18      -94.337583         0.147178
BFGS:   10 12:15:18      -94.341348         0.144607
BFGS:   11 12:15:18      -94.343562         0.110343
BFGS:   12 12:15:18      -94.345301         0.076445
BFGS:   13 12:15:18      -94.346183         0.041493
BFGS:   14 12:15:18      -94.346455         0.019144
BFGS:   15 12:15:18      -94.346497         0.011933
BFGS:   16 12:15:18      -94.346504         0.011861
BFGS:   17 12:15:18      -94.346512         0.011832
BFGS:   18 12:15:18      -94.346530         0.011273
BFGS:   19 12:15:18      -94.346561         0.013625
BFGS:   20 12:15:18      -94.346599         0.012488
BFGS:   21 12:15:18      -94.346620         0.005875
BFGS:   22 12:15:18      -94.346625         0.001041
BFGS:   23 12:15:18      -94.346625         0.000066
BFGS:   24 12:15:18      -94.346625         0.000010
BFGS:   25 12:15:18      -94.346625         0.000001
BFGS:   26 12:15:18      -94.346625         0.000000
BFGS:   27 12:15:18      -94.346625         0.000000
BFGS:   28 12:15:18      -94.346625         0.000000
Minimization converged after 28 steps.
Maximum force component: 5.695575776417871e-09 eV/Angstrom
Maximum stress component: 7.473806004206431e-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([[2.9883415811076643, -4.2638703688852856e-19, -3.833367238477597e-30], [-1.4941707905538322, 2.5879797244245917, -7.666734493891068e-30], [-2.9948289663930763e-29, -8.645327876829986e-29, 23.328032444183105]])
forces =  [[ 2.76256154e-32 -1.59496565e-32 -9.58467333e-32]
 [-3.68341538e-32  2.12662086e-32 -1.91693467e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.96448828e-31 -3.40259317e-31 -5.69557578e-09]
 [-9.82244029e-32  2.11077039e-38 -5.69557578e-09]
 [-1.71892725e-31  2.97726900e-31  5.69557578e-09]
 [ 9.82244029e-32 -2.11077039e-38  5.69557578e-09]
 [ 1.96448825e-31 -8.50648206e-32 -3.74370880e-09]
 [-3.19229328e-31  4.25324311e-32 -3.74370880e-09]
 [-2.94673235e-31  1.70129655e-31  3.74370880e-09]
 [ 1.47336610e-31 -8.50648484e-32  3.74370880e-09]
 [-9.82244135e-32 -9.58493994e-39  2.58634251e-09]
 [ 6.13902531e-32 -1.06331053e-31  2.58634251e-09]
 [ 1.22780516e-31 -4.25324077e-32 -2.58634251e-09]
 [-6.13902531e-32  1.06331053e-31 -2.58634251e-09]]
stress =  [ 4.47728605e-10  4.47728605e-10  7.47380600e-10  4.91322802e-33
  2.83358989e-33 -5.38002379e-26]
energy per atom =  -5.8966640492892894
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0