element(s):
['N']
AFLOW prototype label:
A_cI20_217_ce
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.878', '0.63332537', '0.28144238']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['N', 'N']
representative atom coordinates =  [[0.13332537 0.13332537 0.13332537]
 [0.28144238 0.         0.        ]]
spacegroup =  217
cell =  [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:13:31      -90.947274        4.2544
BFGS:    1 13:13:31      -92.171863        1.7938
BFGS:    2 13:13:31      -92.461277        0.2613
BFGS:    3 13:13:31      -92.473108        0.1347
BFGS:    4 13:13:31      -92.476246        0.0139
BFGS:    5 13:13:31      -92.476274        0.0021
BFGS:    6 13:13:31      -92.476275        0.0001
BFGS:    7 13:13:31      -92.476275        0.0000
BFGS:    8 13:13:32      -92.476275        0.0000
BFGS:    9 13:13:32      -92.476275        0.0000
Minimization converged after 9 steps.
Maximum force component: 2.9374784086636906e-10 eV/Angstrom
Maximum stress component: 3.209679054751766e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[1.42315752e-01 1.42315752e-01 1.42315752e-01]
 [8.57684248e-01 8.57684248e-01 1.42315752e-01]
 [8.57684248e-01 1.42315752e-01 8.57684248e-01]
 [1.42315752e-01 8.57684248e-01 8.57684248e-01]
 [6.42315752e-01 6.42315752e-01 6.42315752e-01]
 [3.57684248e-01 3.57684248e-01 6.42315752e-01]
 [3.57684248e-01 6.42315752e-01 3.57684248e-01]
 [6.42315752e-01 3.57684248e-01 3.57684248e-01]
 [2.82726657e-01 0.00000000e+00 2.56788401e-34]
 [7.17273343e-01 2.56790360e-34 2.56790959e-34]
 [2.56786442e-34 2.82726657e-01 0.00000000e+00]
 [2.56790959e-34 7.17273343e-01 2.49591619e-34]
 [0.00000000e+00 2.57774951e-34 2.82726657e-01]
 [2.56790850e-34 2.41408287e-34 7.17273343e-01]
 [7.82726657e-01 5.00000000e-01 5.00000000e-01]
 [2.17273343e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 7.82726657e-01 5.00000000e-01]
 [5.00000000e-01 2.17273343e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 7.82726657e-01]
 [5.00000000e-01 5.00000000e-01 2.17273343e-01]]
cellpar =  Cell([[5.8836974913223585, -1.3452019357882484e-32, -2.3825460693979833e-32], [-2.792552900911009e-33, 5.8836974913223585, 1.8009311909108505e-19], [8.764716728696962e-34, 1.800931190910734e-19, 5.8836974913223585]])
forces =  [[ 1.94196991e-10  1.94196991e-10  1.94196991e-10]
 [-1.94196991e-10 -1.94196991e-10  1.94196991e-10]
 [-1.94196991e-10  1.94196991e-10 -1.94196991e-10]
 [ 1.94196991e-10 -1.94196991e-10 -1.94196991e-10]
 [ 1.94196991e-10  1.94196991e-10  1.94196991e-10]
 [-1.94196991e-10 -1.94196991e-10  1.94196991e-10]
 [-1.94196991e-10  1.94196991e-10 -1.94196991e-10]
 [ 1.94196991e-10 -1.94196991e-10 -1.94196991e-10]
 [-2.93747841e-10 -1.07272378e-31 -4.35133025e-31]
 [ 2.93747841e-10 -1.93392455e-31  3.86784911e-31]
 [-3.86784911e-31 -2.93747841e-10 -9.08797509e-30]
 [-4.35133025e-31  2.93747841e-10  8.84623452e-30]
 [-9.66962277e-32 -8.89458263e-30 -2.93747841e-10]
 [ 2.41740569e-32  8.36491693e-30  2.93747841e-10]
 [-2.93747841e-10  1.20870285e-31 -3.86784911e-31]
 [ 2.93747841e-10 -6.71601757e-43  3.86784911e-31]
 [-2.90088683e-31 -2.93747841e-10 -8.99127886e-30]
 [-3.86784911e-31  2.93747841e-10  8.99127886e-30]
 [-4.37584804e-44 -9.18467132e-30 -2.93747841e-10]
 [ 9.66962277e-32  8.41110150e-30  2.93747841e-10]]
stress =  [3.20967905e-12 3.20967905e-12 3.20967905e-12 1.36904710e-28
 3.79794361e-33 1.20442624e-49]
energy per atom =  -4.623813730841455
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0