element(s):
['B', 'C']
AFLOW prototype label:
A13B2_hR15_166_a2h_c
Parameter names:
['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6550523', '2.1452831', '0.11908067', '0.30348774', '0.81837974', '0.50756755', '0.82402382']
model name:
Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'B', 'B', 'C']
representative atom coordinates = [[0. 0. 0. ]
[0.82836933 0.17163067 0.47511841]
[0.89451458 0.10548542 0.61305297]
[0. 0. 0.11908067]]
spacegroup = 166
cell = [[5.6551, 0, 0], [-2.82755, 4.8974602609414, 0], [0, 0, 12.1317]]
=========================================
Step Time Energy fmax
BFGS: 0 15:33:13 -325.070235 4.474179
BFGS: 1 15:33:14 -327.697433 2.166062
BFGS: 2 15:33:14 -328.406461 0.462710
BFGS: 3 15:33:14 -328.456138 0.659422
BFGS: 4 15:33:14 -328.549882 0.333074
BFGS: 5 15:33:14 -328.570970 0.259331
BFGS: 6 15:33:14 -328.585911 0.249968
BFGS: 7 15:33:14 -328.590959 0.214705
BFGS: 8 15:33:14 -328.596851 0.168635
BFGS: 9 15:33:14 -328.597602 0.173068
BFGS: 10 15:33:15 -328.600944 0.186655
BFGS: 11 15:33:15 -328.604190 0.186424
BFGS: 12 15:33:15 -328.609441 0.168077
BFGS: 13 15:33:15 -328.614545 0.168216
BFGS: 14 15:33:16 -328.619245 0.137185
BFGS: 15 15:33:16 -328.622991 0.090020
BFGS: 16 15:33:17 -328.625323 0.119026
BFGS: 17 15:33:18 -328.626272 0.123334
BFGS: 18 15:33:19 -328.627611 0.121692
BFGS: 19 15:33:19 -328.628883 0.115523
BFGS: 20 15:33:20 -328.630955 0.105602
BFGS: 21 15:33:21 -328.633260 0.097073
BFGS: 22 15:33:22 -328.635777 0.089610
BFGS: 23 15:33:22 -328.644921 0.193513
BFGS: 24 15:33:23 -328.786074 2.427408
BFGS: 25 15:33:24 -329.154343 1.636980
BFGS: 26 15:33:25 -329.227156 1.693930
BFGS: 27 15:33:26 -329.348234 0.192877
BFGS: 28 15:33:27 -329.367641 0.090722
BFGS: 29 15:33:27 -329.371289 0.074053
BFGS: 30 15:33:28 -329.379043 0.061772
BFGS: 31 15:33:29 -329.384373 0.044499
BFGS: 32 15:33:29 -329.387824 0.068710
BFGS: 33 15:33:30 -329.389484 0.069454
BFGS: 34 15:33:31 -329.390562 0.077790
BFGS: 35 15:33:31 -329.391795 0.090228
BFGS: 36 15:33:32 -329.394445 0.100857
BFGS: 37 15:33:33 -329.397341 0.098909
BFGS: 38 15:33:34 -329.400091 0.089547
BFGS: 39 15:33:34 -329.402642 0.075445
BFGS: 40 15:33:35 -329.404836 0.057847
BFGS: 41 15:33:35 -329.406501 0.037434
BFGS: 42 15:33:36 -329.407464 0.014386
BFGS: 43 15:33:37 -329.407625 0.002400
BFGS: 44 15:33:37 -329.407629 0.001063
BFGS: 45 15:33:38 -329.407631 0.000013
BFGS: 46 15:33:38 -329.407631 0.000005
BFGS: 47 15:33:39 -329.407631 0.000000
BFGS: 48 15:33:40 -329.407631 0.000000
BFGS: 49 15:33:40 -329.407631 0.000000
Minimization converged after 49 steps.
Maximum force component: 2.0498572080748926e-09 eV/Angstrom
Maximum stress component: 9.281020593379354e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.88461507e-32 1.96872839e-33 2.87605538e-32]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[8.38785614e-01 1.61214386e-01 4.76731802e-01]
[8.38785614e-01 6.77571228e-01 4.76731802e-01]
[3.22428772e-01 1.61214386e-01 4.76731802e-01]
[1.61214386e-01 8.38785614e-01 5.23268198e-01]
[6.77571228e-01 8.38785614e-01 5.23268198e-01]
[1.61214386e-01 3.22428772e-01 5.23268198e-01]
[5.05452281e-01 4.94547719e-01 8.10065135e-01]
[5.05452281e-01 1.09045616e-02 8.10065135e-01]
[9.89095438e-01 4.94547719e-01 8.10065135e-01]
[8.27881053e-01 1.72118947e-01 8.56601531e-01]
[3.44237895e-01 1.72118947e-01 8.56601531e-01]
[8.27881053e-01 6.55762105e-01 8.56601531e-01]
[1.72118947e-01 8.27881053e-01 1.43398469e-01]
[1.72118947e-01 3.44237895e-01 1.43398469e-01]
[6.55762105e-01 8.27881053e-01 1.43398469e-01]
[4.94547719e-01 5.05452281e-01 1.89934865e-01]
[1.09045616e-02 5.05452281e-01 1.89934865e-01]
[4.94547719e-01 9.89095438e-01 1.89934865e-01]
[8.95298210e-01 1.04701790e-01 6.13720553e-01]
[8.95298210e-01 7.90596420e-01 6.13720553e-01]
[2.09403580e-01 1.04701790e-01 6.13720553e-01]
[1.04701790e-01 8.95298210e-01 3.86279447e-01]
[7.90596420e-01 8.95298210e-01 3.86279447e-01]
[1.04701790e-01 2.09403580e-01 3.86279447e-01]
[5.61964877e-01 4.38035123e-01 9.47053886e-01]
[5.61964877e-01 1.23929754e-01 9.47053886e-01]
[8.76070246e-01 4.38035123e-01 9.47053886e-01]
[7.71368457e-01 2.28631543e-01 7.19612781e-01]
[4.57263087e-01 2.28631543e-01 7.19612781e-01]
[7.71368457e-01 5.42736913e-01 7.19612781e-01]
[2.28631543e-01 7.71368457e-01 2.80387219e-01]
[2.28631543e-01 4.57263087e-01 2.80387219e-01]
[5.42736913e-01 7.71368457e-01 2.80387219e-01]
[4.38035123e-01 5.61964877e-01 5.29461140e-02]
[1.23929754e-01 5.61964877e-01 5.29461140e-02]
[4.38035123e-01 8.76070246e-01 5.29461140e-02]
[0.00000000e+00 1.28395330e-33 1.19011635e-01]
[0.00000000e+00 9.06774504e-17 8.80988365e-01]
[6.66666667e-01 3.33333333e-01 4.52344968e-01]
[6.66666667e-01 3.33333333e-01 2.14321699e-01]
[3.33333333e-01 6.66666667e-01 7.85678301e-01]
[3.33333333e-01 6.66666667e-01 5.47655032e-01]]
cellpar = Cell([[5.616888433320278, 2.8623284652123824e-18, -9.749353749615277e-37], [-2.808444216660139, 4.864368073478338, -1.1530415624454252e-37], [2.1501249208558342e-36, -3.535327133719787e-36, 12.467994136998252]])
forces = [[-1.07696548e-31 1.33239924e-32 2.79765707e-28]
[-5.57714267e-32 -2.66479847e-32 -2.79765707e-28]
[-1.07696548e-31 1.33239924e-32 2.79765707e-28]
[ 6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-7.05331389e-26 7.45424709e-10 1.37799833e-10]
[-6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 1.43129720e-25 -7.45424709e-10 -1.37799833e-10]
[ 6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-1.94828509e-25 7.45424709e-10 1.37799833e-10]
[-6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 1.94828509e-25 -7.45424709e-10 -1.37799833e-10]
[ 6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-7.05331389e-26 7.45424709e-10 1.37799833e-10]
[-6.45556735e-10 -3.72712355e-10 1.37799833e-10]
[-6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 6.45556735e-10 3.72712355e-10 -1.37799833e-10]
[ 4.96353457e-26 -7.45424709e-10 -1.37799833e-10]
[ 8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[-9.26415795e-26 9.33734215e-10 -4.43071297e-10]
[-8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[-8.08637550e-10 4.66867107e-10 4.43071297e-10]
[ 8.08637550e-10 4.66867107e-10 4.43071297e-10]
[-1.07559971e-26 -9.33734215e-10 4.43071297e-10]
[ 8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[ 1.07559971e-26 9.33734215e-10 -4.43071297e-10]
[-8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[-8.08637550e-10 4.66867107e-10 4.43071297e-10]
[ 8.08637550e-10 4.66867107e-10 4.43071297e-10]
[-1.07559971e-26 -9.33734215e-10 4.43071297e-10]
[ 8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[ 1.07559971e-26 9.33734215e-10 -4.43071297e-10]
[-8.08637550e-10 -4.66867107e-10 -4.43071297e-10]
[-8.08637550e-10 4.66867107e-10 4.43071297e-10]
[ 8.08637550e-10 4.66867107e-10 4.43071297e-10]
[-1.07559971e-26 -9.33734215e-10 4.43071297e-10]
[-1.10773592e-30 6.39551634e-31 2.04985721e-09]
[-3.59401427e-46 -6.39551634e-31 -2.04985721e-09]
[-1.84622654e-31 3.73071786e-31 2.04985721e-09]
[ 1.23081769e-31 -6.39551634e-31 -2.04985721e-09]
[-2.46163539e-31 4.26367756e-31 2.04985721e-09]
[ 3.69245308e-31 -4.26367756e-31 -2.04985721e-09]]
stress = [ 9.28102059e-11 9.28102059e-11 4.19955662e-11 -4.33566941e-33
-7.50959970e-33 4.00925460e-29]
energy per atom = -7.165772551307554
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0