element(s):
['N', 'U']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8112', '1.5185243', '0.35070322', '0.7593484']
model name:
Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['N', 'N', 'U']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.35070322]
 [0.33333333 0.66666667 0.7593484 ]]
spacegroup =  164
cell =  [[3.8112, 0, 0], [-1.9056, 3.3005960189033, 0], [0, 0, 5.7874]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:59:51      -39.211410        2.0768
BFGS:    1 16:59:52      -39.369494        1.9893
BFGS:    2 16:59:52      -39.604015        1.7115
BFGS:    3 16:59:52      -39.794527        1.2854
BFGS:    4 16:59:52      -39.934575        0.7667
BFGS:    5 16:59:52      -40.027480        0.7596
BFGS:    6 16:59:52      -40.083879        0.7718
BFGS:    7 16:59:52      -40.118174        0.7290
BFGS:    8 16:59:52      -40.154936        0.6577
BFGS:    9 16:59:52      -40.182386        0.5021
BFGS:   10 16:59:53      -40.197091        0.2403
BFGS:   11 16:59:53      -40.202458        0.1834
BFGS:   12 16:59:53      -40.207017        0.1233
BFGS:   13 16:59:53      -40.207996        0.1225
BFGS:   14 16:59:53      -40.209929        0.0564
BFGS:   15 16:59:53      -40.210950        0.0463
BFGS:   16 16:59:53      -40.211424        0.0455
BFGS:   17 16:59:53      -40.211585        0.0427
BFGS:   18 16:59:54      -40.211703        0.0206
BFGS:   19 16:59:54      -40.211722        0.0068
BFGS:   20 16:59:54      -40.211725        0.0024
BFGS:   21 16:59:54      -40.211726        0.0008
BFGS:   22 16:59:54      -40.211726        0.0001
BFGS:   23 16:59:54      -40.211726        0.0000
BFGS:   24 16:59:54      -40.211726        0.0000
BFGS:   25 16:59:55      -40.211726        0.0000
BFGS:   26 16:59:55      -40.211726        0.0000
Minimization converged after 26 steps.
Maximum force component: 4.143540881934581e-09 eV/Angstrom
Maximum stress component: 4.7733257388957474e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['N', 'N', 'N', 'U', 'U']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.37383857]
 [0.66666667 0.33333333 0.62616143]
 [0.33333333 0.66666667 0.78139476]
 [0.66666667 0.33333333 0.21860524]]
cellpar =  Cell([[3.5603997524421356, -6.2734339530109844e-18, 2.2322339702155007e-36], [-1.7801998762210678, 3.083396633242713, -3.554199398631281e-36], [3.3210292202952357e-36, -4.46171246530965e-36, 6.226682613481484]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.09713288e-31  1.01348794e-31 -2.41795701e-09]
 [-1.24341726e-31 -1.01348794e-31  2.41795701e-09]
 [-2.34055014e-31  1.01348794e-31 -4.14354088e-09]
 [ 2.92568768e-31 -3.04046382e-31  4.14354088e-09]]
stress =  [-1.46153696e-11 -1.46153696e-11  4.77332574e-11 -1.38537568e-45
 -5.11486813e-46  2.80351650e-27]
energy per atom =  -8.042345167900681
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0