element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_c_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.5126', '3.2197723']
Parameter values for parameter set 1:
['2.5123', '3.097759']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5126, 0, 0], [-1.2563, 2.1759754295488, 0], [0, 0, 8.09]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:13:17      -26.757404        0.1888
BFGS:    1 13:13:17      -26.758323        0.1520
BFGS:    2 13:13:17      -26.760000        0.0022
BFGS:    3 13:13:17      -26.760000        0.0000
BFGS:    4 13:13:18      -26.760000        0.0000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.5747930764866665e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.503999867886024, -4.653635663521956e-19, 0.0], [-1.251999933943012, 2.168527496662174, 0.0], [0.0, 0.0, 8.09]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.57479308e-10  3.57479308e-10  0.00000000e+00  0.00000000e+00
  0.00000000e+00 -6.31988719e-26]
energy per atom =  -6.690000045932205
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[2.5123, 0, 0], [-1.25615, 2.1757156219276, 0], [0, 0, 7.7825]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:13:26      -26.757581        0.1823
BFGS:    1 13:13:26      -26.758437        0.1467
BFGS:    2 13:13:26      -26.760000        0.0020
BFGS:    3 13:13:26      -26.760000        0.0000
BFGS:    4 13:13:26      -26.760000        0.0000
Minimization converged after 4 steps.
Maximum force component: 4.609051072339013e-30 eV/Angstrom
Maximum stress component: 3.1076337955280934e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[2.5039998678570488, 3.255321375404678e-18, 4.004393358536146e-46], [-1.2519999339285244, 2.1685274966370804, -3.6990888039819243e-44], [3.1297583676461304e-39, 1.7972418727379463e-39, 7.782499999999999]])
forces =  [[ 1.31687173e-30 -1.14044438e-30  1.95590739e-74]
 [-6.58435867e-31 -8.55998589e-49 -1.05296979e-76]
 [ 3.29217934e-31  5.70222188e-31 -9.62159150e-75]
 [ 4.60905107e-30  5.99199012e-48  7.37078853e-76]]
stress =  [ 3.10763380e-10  3.10763380e-10  1.33664154e-88 -7.17657511e-50
 -1.24974531e-49  2.16865273e-26]
energy per atom =  -6.6900000459322
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1