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 12:02:30      -26.757282         0.193113
BFGS:    1 12:02:30      -26.758244         0.155521
BFGS:    2 12:02:30      -26.760000         0.002285
BFGS:    3 12:02:30      -26.760000         0.000026
BFGS:    4 12:02:30      -26.760000         0.000000
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 0.00000000e+00 2.50000000e-01]
 [1.04080229e-39 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, 2.206854925284888e-55], [-1.251999933953874, 2.168527496680989, -9.432915929208136e-46], [8.700399552458732e-55, -7.22790027925457e-39, 7.884899999999999]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.93826901e-31  5.70222188e-31 -2.48041953e-76]
 [ 3.29217934e-31 -2.85111094e-31  1.24020977e-76]
 [-1.64608967e-31 -1.23876923e-49 -1.45075131e-86]]
stress =  [ 4.11804914e-10  4.11804914e-10  6.92075730e-88  3.77491769e-49
 -1.10717584e-64 -1.31959165e-25]
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 12:02:31      -26.757807         0.173555
BFGS:    1 12:02:31      -26.758584         0.139704
BFGS:    2 12:02:31      -26.760000         0.001838
BFGS:    3 12:02:31      -26.760000         0.000019
BFGS:    4 12:02:31      -26.760000         0.000000
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 =  [[1.47353115e-36 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 6.55582995e-37 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[2.5039998678244673, -1.200836510989483e-18, 4.545058872987862e-47], [-1.2519999339122336, 2.168527496608865, -4.545058920124749e-47], [3.912184464430388e-40, -2.2587007536583593e-40, 7.383099999999999]])
forces =  [[ 2.63374347e-30 -1.14044438e-30  5.70530005e-69]
 [-1.97530760e-30  1.14044438e-30 -5.70530003e-69]
 [ 1.97530760e-30 -1.14044438e-30  4.78055903e-77]
 [-3.62139727e-30  2.28088875e-30 -8.96354819e-77]]
stress =  [ 2.55465633e-10  2.55465633e-10  1.91275883e-90  7.81542196e-51
 -1.35367079e-50  2.74109540e-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