element(s):
['B', 'N']
AFLOW prototype label:
AB_hP4_194_b_c
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:
['2.5128', '3.137894']
Parameter values for parameter set 1:
['2.5119', '2.9392492']
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.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.5128, 0, 0], [-1.2564, 2.1761486346295, 0], [0, 0, 7.8849]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 12:12:52      -26.757282        0.1931
BFGS:    1 12:12:52      -26.758244        0.1555
BFGS:    2 12:12:52      -26.760000        0.0023
BFGS:    3 12:12:52      -26.760000        0.0000
BFGS:    4 12:12:52      -26.760000        0.0000
Minimization converged after 4 steps.
Maximum force component: 5.702221880094732e-31 eV/Angstrom
Maximum stress component: 4.118049135608969e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.00000000e+00 3.08011323e-40 2.50000000e-01]
 [4.59177481e-40 0.00000000e+00 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.503999867907748, 1.8843918695204967e-18, 0.0], [-1.251999933953874, 2.168527496680989, 0.0], [-9.327062521876977e-47, 5.384982057754147e-47, 7.884899999999999]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.93826901e-31  5.70222188e-31  0.00000000e+00]
 [ 3.29217934e-31 -2.85111094e-31  0.00000000e+00]
 [-1.64608967e-31 -1.23876923e-49  0.00000000e+00]]
stress =  [ 4.11804914e-010  4.11804914e-010  1.53658948e-103 -2.81241623e-057
  4.87124780e-057 -1.19675874e-025]
energy per atom =  -6.69000004593221
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'N']
representative atom coordinates =  [[0.         0.         0.25      ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.5119, 0, 0], [-1.25595, 2.1753692117661, 0], [0, 0, 7.3831]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 12:12:53      -26.757807        0.1736
BFGS:    1 12:12:53      -26.758584        0.1397
BFGS:    2 12:12:53      -26.760000        0.0018
BFGS:    3 12:12:53      -26.760000        0.0000
BFGS:    4 12:12:53      -26.760000        0.0000
Minimization converged after 4 steps.
Maximum force component: 3.621397271076389e-30 eV/Angstrom
Maximum stress component: 2.554656334537635e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'N', 'N']
basis =  [[0.         0.         0.25      ]
 [0.         0.         0.75      ]
 [0.33333333 0.66666667 0.25      ]
 [0.66666667 0.33333333 0.75      ]]
cellpar =  Cell([[2.5039998678244673, -1.200836510989483e-18, -2.840661795617414e-48], [-1.2519999339122336, 2.168527496608865, 2.840661795617423e-48], [-2.4451152902689924e-41, 1.4116879710364746e-41, 7.383099999999999]])
forces =  [[ 2.63374347e-30 -1.14044438e-30  3.56581245e-70]
 [-1.97530760e-30  1.14044438e-30 -3.56581246e-70]
 [ 1.97530760e-30 -1.14044438e-30 -2.98784938e-78]
 [-3.62139727e-30  2.28088875e-30  5.60221759e-78]]
stress =  [ 2.55465633e-10  2.55465633e-10  7.47171417e-93 -4.88463873e-52
  8.46044245e-52  1.12789484e-26]
energy per atom =  -6.690000045932199
===============================================
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