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 16:27:42      -93.983110         0.798067
BFGS:    1 16:27:42      -94.036925         0.692867
BFGS:    2 16:27:42      -94.150157         0.569769
BFGS:    3 16:27:42      -94.170675         0.522920
BFGS:    4 16:27:42      -94.222449         0.457612
BFGS:    5 16:27:42      -94.267796         0.426969
BFGS:    6 16:27:42      -94.304045         0.309619
BFGS:    7 16:27:42      -94.326605         0.245937
BFGS:    8 16:27:42      -94.333012         0.185553
BFGS:    9 16:27:42      -94.337583         0.147178
BFGS:   10 16:27:42      -94.341348         0.144607
BFGS:   11 16:27:42      -94.343562         0.110343
BFGS:   12 16:27:42      -94.345301         0.076445
BFGS:   13 16:27:42      -94.346183         0.041493
BFGS:   14 16:27:42      -94.346455         0.019144
BFGS:   15 16:27:42      -94.346497         0.011933
BFGS:   16 16:27:42      -94.346504         0.011861
BFGS:   17 16:27:42      -94.346512         0.011832
BFGS:   18 16:27:42      -94.346530         0.011273
BFGS:   19 16:27:42      -94.346561         0.013625
BFGS:   20 16:27:42      -94.346599         0.012488
BFGS:   21 16:27:42      -94.346620         0.005875
BFGS:   22 16:27:42      -94.346625         0.001041
BFGS:   23 16:27:42      -94.346625         0.000066
BFGS:   24 16:27:42      -94.346625         0.000010
BFGS:   25 16:27:42      -94.346625         0.000001
BFGS:   26 16:27:42      -94.346625         0.000000
BFGS:   27 16:27:42      -94.346625         0.000000
BFGS:   28 16:27:43      -94.346625         0.000000
Minimization converged after 28 steps.
Maximum force component: 5.695553644598923e-09 eV/Angstrom
Maximum stress component: 7.473842023817971e-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, -2.8409402711616345e-18, -8.958597865848454e-32], [-1.4941707905538337, 2.5879797244245943, -1.7917199623197637e-31], [-6.998898589432206e-31, -2.020408083697636e-30, 23.32803244418316]])
forces =  [[ 1.53475641e-32 -5.31655216e-33  2.87540200e-31]
 [-1.53475641e-32  5.31655216e-33 -7.99440830e-71]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-6.13902547e-33  1.06331048e-32 -5.69555364e-09]
 [ 1.54626708e-31  7.24380236e-32 -5.69555364e-09]
 [-9.20853847e-32  1.59496564e-31  5.69555364e-09]
 [ 4.29731793e-32 -7.44317307e-32  5.69555364e-09]
 [ 3.83689103e-32  1.86079329e-32 -3.74376677e-09]
 [ 1.84170769e-31 -2.12662083e-32 -3.74376677e-09]
 [-4.91122052e-32  4.25324169e-32  3.74376677e-09]
 [-4.60426934e-33  7.97482791e-33  3.74376677e-09]
 [ 3.06951281e-32 -5.31655218e-32  2.58629165e-09]
 [ 2.45561025e-31 -8.50648347e-32  2.58629165e-09]
 [ 3.61435134e-31 -2.85764678e-31 -2.58629165e-09]
 [-4.91122050e-32  8.50648347e-32 -2.58629165e-09]]
stress =  [4.47732992e-10 4.47732992e-10 7.47384202e-10 3.10025121e-37
 1.07395852e-37 1.93089258e-25]
energy per atom =  -5.896664049289289
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0