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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 12:14:47     -221.170335        45.230053
BFGS:    1 12:14:47     -231.225735        29.558971
BFGS:    2 12:14:47     -237.814200        25.242833
BFGS:    3 12:14:47     -242.400174        16.711727
BFGS:    4 12:14:47     -246.942122        11.865898
BFGS:    5 12:14:48     -249.233933         7.828338
BFGS:    6 12:14:48     -250.499809         5.032738
BFGS:    7 12:14:48     -251.215958         3.603901
BFGS:    8 12:14:48     -251.615130         2.438221
BFGS:    9 12:14:48     -251.814930         1.404107
BFGS:   10 12:14:49     -251.884679         0.513986
BFGS:   11 12:14:49     -251.891827         0.290721
BFGS:   12 12:14:49     -251.897718         0.298131
BFGS:   13 12:14:49     -251.904061         0.307345
BFGS:   14 12:14:49     -251.910900         0.242712
BFGS:   15 12:14:49     -251.919762         0.316411
BFGS:   16 12:14:50     -251.926916         0.237464
BFGS:   17 12:14:50     -251.929767         0.085272
BFGS:   18 12:14:50     -251.930186         0.018796
BFGS:   19 12:14:50     -251.930200         0.003547
BFGS:   20 12:14:50     -251.930200         0.000758
BFGS:   21 12:14:50     -251.930200         0.000157
BFGS:   22 12:14:51     -251.930200         0.000031
BFGS:   23 12:14:51     -251.930200         0.000009
BFGS:   24 12:14:51     -251.930200         0.000002
BFGS:   25 12:14:51     -251.930200         0.000000
BFGS:   26 12:14:51     -251.930200         0.000000
BFGS:   27 12:14:52     -251.930200         0.000000
BFGS:   28 12:14:52     -251.930200         0.000000
Minimization converged after 28 steps.
Maximum force component: 4.785348241159749e-09 eV/Angstrom
Maximum stress component: 1.5877540581697372e-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 6.11000102e-01]
 [6.66666663e-01 3.33333337e-01 1.11000102e-01]
 [6.66666663e-01 3.33333337e-01 3.88999898e-01]
 [3.33333330e-01 6.66666670e-01 8.88999898e-01]
 [9.99999997e-01 3.33333337e-09 6.66797608e-01]
 [9.99999997e-01 3.33333337e-09 1.66797608e-01]
 [9.99999997e-01 3.33333337e-09 3.33202392e-01]
 [9.99999997e-01 3.33333337e-09 8.33202392e-01]
 [3.33333330e-01 6.66666670e-01 5.54210895e-02]
 [6.66666663e-01 3.33333337e-01 5.55421090e-01]
 [6.66666663e-01 3.33333337e-01 9.44578910e-01]
 [3.33333330e-01 6.66666670e-01 4.44578910e-01]]
cellpar =  Cell([[3.0908365366199444, 4.690130533608122e-18, 1.6395526510599008e-22], [-1.5454182683099722, 2.6767429596579833, 3.2791053021204026e-22], [1.3140633250336812e-21, 3.793374072202051e-21, 24.75393018877661]])
forces =  [[ 2.03186676e-31 -1.75964823e-31 -2.01821353e-31]
 [-2.03186676e-31 -3.08321718e-49 -1.07781582e-53]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-8.63590420e-31 -1.08525223e-30 -4.78534824e-09]
 [ 1.87942970e-30 -1.61314669e-30 -4.78534824e-09]
 [ 1.93667005e-30 -4.21446570e-31  4.78534824e-09]
 [-2.53936296e-31  1.61314669e-30  4.78534824e-09]
 [-8.25215015e-31  5.50556492e-31  3.59269524e-09]
 [ 2.92311701e-31  3.74591669e-31  3.59269524e-09]
 [-2.41515032e-31 -4.62574081e-31 -3.59269524e-09]
 [-2.92311701e-31 -2.26620234e-32 -3.59269524e-09]
 [-1.81826829e-30  1.20315507e-30  3.54525755e-09]
 [ 1.40732019e-30  1.24714628e-30  3.54525755e-09]
 [-1.04117908e-32 -2.25894401e-30 -3.54525755e-09]
 [-2.22006689e-30  8.64431598e-31 -3.54525755e-09]]
stress =  [-5.70421064e-11 -5.70421064e-11 -1.58775406e-10  1.29319154e-28
  4.47959225e-29  1.07294370e-26]
energy per atom =  -15.745637526767334
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0