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 16:43:49      -90.947274         4.254370
BFGS:    1 16:43:49      -92.171863         1.793757
BFGS:    2 16:43:49      -92.461277         0.261347
BFGS:    3 16:43:49      -92.473108         0.134746
BFGS:    4 16:43:49      -92.476246         0.013919
BFGS:    5 16:43:50      -92.476274         0.002124
BFGS:    6 16:43:50      -92.476275         0.000058
BFGS:    7 16:43:50      -92.476275         0.000002
BFGS:    8 16:43:50      -92.476275         0.000000
BFGS:    9 16:43:50      -92.476275         0.000000
Minimization converged after 9 steps.
Maximum force component: 2.9381066098584573e-10 eV/Angstrom
Maximum stress component: 3.2131908149539735e-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 2.56070258e-34]
 [7.17273343e-01 0.00000000e+00 2.56006428e-34]
 [2.56163808e-34 2.82726657e-01 0.00000000e+00]
 [2.55848716e-34 7.17273343e-01 0.00000000e+00]
 [0.00000000e+00 2.56240576e-34 2.82726657e-01]
 [0.00000000e+00 2.55729118e-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([[5.883697491322363, -6.95177182311927e-34, -2.029278300500796e-33], [3.665334997841556e-33, 5.883697491322363, -1.83537368189597e-20], [7.563238660725649e-34, -1.835373681896284e-20, 5.883697491322363]])
forces =  [[ 1.94141461e-10  1.94141461e-10  1.94141461e-10]
 [-1.94141461e-10 -1.94141461e-10  1.94141461e-10]
 [-1.94141461e-10  1.94141461e-10 -1.94141461e-10]
 [ 1.94141461e-10 -1.94141461e-10 -1.94141461e-10]
 [ 1.94141461e-10  1.94141461e-10  1.94141461e-10]
 [-1.94141461e-10 -1.94141461e-10  1.94141461e-10]
 [-1.94141461e-10  1.94141461e-10 -1.94141461e-10]
 [ 1.94141461e-10 -1.94141461e-10 -1.94141461e-10]
 [-2.93810661e-10 -9.66962277e-32  2.41740569e-32]
 [ 2.93810661e-10 -3.47146445e-44 -4.83481138e-32]
 [-1.83033628e-43 -2.93810661e-10  8.19823283e-31]
 [ 1.83033628e-43  2.93810661e-10 -9.16519511e-31]
 [-9.19747322e-32  9.16519511e-31 -2.93810661e-10]
 [ 3.77680898e-44 -1.01321574e-30  2.93810661e-10]
 [-2.93810661e-10  3.47146446e-44  1.01334849e-43]
 [ 2.93810661e-10 -3.47146446e-44 -1.01334849e-43]
 [-2.41740569e-32 -2.93810661e-10  9.16519511e-31]
 [-1.69218398e-31  2.93810661e-10 -9.16519511e-31]
 [-3.77680898e-44  9.16519511e-31 -2.93810661e-10]
 [ 3.77680898e-44 -9.16519511e-31  2.93810661e-10]]
stress =  [3.21319081e-12 3.21319081e-12 3.21319081e-12 4.18450419e-28
 9.49485902e-34 1.09808716e-49]
energy per atom =  -4.623813730841441
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0