element(s):
['B', 'N']
AFLOW prototype label:
AB_mC16_8_4a_4a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.103', '0.19170419', '0.335427', '89.3428', '0.99992306', '0.00078696576', '0.19996927', '0.57308228', '0.8657208', '0.61946441', '0.53158946', '0.50119416', '0.98074911', '0.6564571', '0.50589514', '0.15643052', '0.64689774', '0.55682484', '0.31235543', '0.60735972']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N']
representative atom coordinates =  [[7.6940000e-05 0.0000000e+00 9.9921303e-01]
 [8.0003073e-01 0.0000000e+00 4.2691772e-01]
 [1.3427920e-01 0.0000000e+00 3.8053559e-01]
 [4.6841054e-01 0.0000000e+00 4.9880584e-01]
 [1.9250890e-02 0.0000000e+00 3.4354290e-01]
 [4.9410486e-01 0.0000000e+00 8.4356948e-01]
 [3.5310226e-01 0.0000000e+00 4.4317516e-01]
 [6.8764457e-01 0.0000000e+00 3.9264028e-01]]
spacegroup =  8
cell =  [[13.103, 0, 0], [0, 2.5119, 0], [0.050412026974429, 0, 4.3948108761966]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:23:20      -79.881705        27.721529
BFGS:    1 13:23:20      -87.724237        20.371283
BFGS:    2 13:23:20      -94.834180        35.207788
BFGS:    3 13:23:20      -97.545867        12.059295
BFGS:    4 13:23:20      -98.661354        18.707901
BFGS:    5 13:23:21     -100.337982         7.558380
BFGS:    6 13:23:21     -101.440057         6.587962
BFGS:    7 13:23:21     -101.337049        13.756446
BFGS:    8 13:23:22     -102.266998        14.318307
BFGS:    9 13:23:22     -103.371803         6.562522
BFGS:   10 13:23:22     -103.222718        12.261762
BFGS:   11 13:23:22     -104.024513         9.938865
BFGS:   12 13:23:22     -104.079341        11.363118
BFGS:   13 13:23:22     -104.481308        12.332294
BFGS:   14 13:23:22     -104.706094        10.289192
BFGS:   15 13:23:23     -105.532418         8.932696
BFGS:   16 13:23:23     -105.668146         5.179978
BFGS:   17 13:23:23     -105.906014         2.833455
BFGS:   18 13:23:23     -105.960369         7.670422
BFGS:   19 13:23:23     -106.060457         2.450648
BFGS:   20 13:23:23     -106.127547         1.944562
BFGS:   21 13:23:24     -106.188981         1.824592
BFGS:   22 13:23:24     -106.225068         2.499830
BFGS:   23 13:23:24     -106.246404         1.729119
BFGS:   24 13:23:25     -106.261823         0.765126
BFGS:   25 13:23:25     -106.276169         0.809251
BFGS:   26 13:23:25     -106.283381         0.823082
BFGS:   27 13:23:25     -106.306986         1.088387
BFGS:   28 13:23:26     -106.322400         0.968843
BFGS:   29 13:23:26     -106.342689         0.783676
BFGS:   30 13:23:26     -106.361410         0.933590
BFGS:   31 13:23:26     -106.378929         1.410686
BFGS:   32 13:23:26     -106.395675         1.613179
BFGS:   33 13:23:26     -106.411374         1.506323
BFGS:   34 13:23:27     -106.425310         1.191298
BFGS:   35 13:23:27     -106.437469         0.847930
BFGS:   36 13:23:27     -106.448037         0.957799
BFGS:   37 13:23:27     -106.458118         1.095519
BFGS:   38 13:23:27     -106.467337         1.246274
BFGS:   39 13:23:27     -106.477289         1.252419
BFGS:   40 13:23:27     -106.485293         1.447173
BFGS:   41 13:23:27     -106.494849         1.436134
BFGS:   42 13:23:27     -106.503640         1.475337
BFGS:   43 13:23:27     -106.513180         1.494558
BFGS:   44 13:23:27     -106.522722         1.388198
BFGS:   45 13:23:27     -106.532444         1.560380
BFGS:   46 13:23:27     -106.542407         1.302710
BFGS:   47 13:23:27     -106.552148         1.358313
BFGS:   48 13:23:27     -106.562365         1.222089
BFGS:   49 13:23:27     -106.572161         1.166226
BFGS:   50 13:23:27     -106.582355         1.031566
BFGS:   51 13:23:27     -106.591469         0.943254
BFGS:   52 13:23:27     -106.600927         1.048877
BFGS:   53 13:23:27     -106.608446         0.752934
BFGS:   54 13:23:28     -106.615917         0.933697
BFGS:   55 13:23:28     -106.621084         0.556905
BFGS:   56 13:23:28     -106.625115         0.577328
BFGS:   57 13:23:28     -106.626542         0.108821
BFGS:   58 13:23:28     -106.627179         0.190046
BFGS:   59 13:23:28     -106.628512         0.274489
BFGS:   60 13:23:28     -106.630112         0.395330
BFGS:   61 13:23:28     -106.632204         0.264461
BFGS:   62 13:23:29     -106.635165         0.361476
BFGS:   63 13:23:29     -106.639713         0.332670
BFGS:   64 13:23:29     -106.644674         0.554982
BFGS:   65 13:23:29     -106.647649         0.520194
BFGS:   66 13:23:29     -106.649252         0.539857
BFGS:   67 13:23:29     -106.650064         0.398897
BFGS:   68 13:23:30     -106.650594         0.258336
BFGS:   69 13:23:30     -106.651021         0.262783
BFGS:   70 13:23:30     -106.652542         0.411704
BFGS:   71 13:23:30     -106.653391         0.311676
BFGS:   72 13:23:30     -106.653803         0.109749
BFGS:   73 13:23:30     -106.653911         0.104268
BFGS:   74 13:23:30     -106.653990         0.074360
BFGS:   75 13:23:30     -106.654061         0.076023
BFGS:   76 13:23:31     -106.654098         0.042837
BFGS:   77 13:23:31     -106.654106         0.031091
BFGS:   78 13:23:31     -106.654108         0.047596
BFGS:   79 13:23:31     -106.654114         0.062989
BFGS:   80 13:23:31     -106.654132         0.075353
BFGS:   81 13:23:32     -106.654163         0.072456
BFGS:   82 13:23:32     -106.654212         0.044512
BFGS:   83 13:23:32     -106.654268         0.031590
BFGS:   84 13:23:32     -106.654337         0.080648
BFGS:   85 13:23:32     -106.654452         0.140293
BFGS:   86 13:23:32     -106.654674         0.213187
BFGS:   87 13:23:32     -106.655096         0.314267
BFGS:   88 13:23:32     -106.655672         0.383543
BFGS:   89 13:23:33     -106.656360         0.355520
BFGS:   90 13:23:33     -106.657015         0.330741
BFGS:   91 13:23:33     -106.657680         0.397221
BFGS:   92 13:23:33     -106.658158         0.180556
BFGS:   93 13:23:33     -106.658432         0.458773
BFGS:   94 13:23:33     -106.658659         0.231038
BFGS:   95 13:23:34     -106.658975         0.096899
BFGS:   96 13:23:34     -106.659117         0.163260
BFGS:   97 13:23:34     -106.659244         0.239068
BFGS:   98 13:23:35     -106.659342         0.070739
BFGS:   99 13:23:35     -106.659361         0.155623
BFGS:  100 13:23:35     -106.659379         0.093252
BFGS:  101 13:23:35     -106.659361         0.067828
BFGS:  102 13:23:35     -106.659394         0.026055
BFGS:  103 13:23:35     -106.659395         0.011446
BFGS:  104 13:23:35     -106.659393         0.008563
BFGS:  105 13:23:35     -106.659392         0.006570
BFGS:  106 13:23:36     -106.659389         0.007712
BFGS:  107 13:23:36     -106.659388         0.008238
BFGS:  108 13:23:36     -106.659386         0.008764
BFGS:  109 13:23:36     -106.659386         0.008986
BFGS:  110 13:23:36     -106.659384         0.010494
BFGS:  111 13:23:37     -106.659383         0.011685
BFGS:  112 13:23:37     -106.659382         0.014268
BFGS:  113 13:23:37     -106.659380         0.022183
BFGS:  114 13:23:37     -106.659381         0.034902
BFGS:  115 13:23:38     -106.659387         0.057369
BFGS:  116 13:23:38     -106.659411         0.090598
BFGS:  117 13:23:38     -106.659472         0.132126
BFGS:  118 13:23:38     -106.659573         0.160048
BFGS:  119 13:23:39     -106.659694         0.162430
BFGS:  120 13:23:39     -106.659840         0.138909
BFGS:  121 13:23:39     -106.659998         0.087578
BFGS:  122 13:23:39     -106.660094         0.045543
BFGS:  123 13:23:39     -106.660120         0.012183
BFGS:  124 13:23:39     -106.660091         0.062585
BFGS:  125 13:23:39     -106.660114         0.016083
BFGS:  126 13:23:39     -106.660120         0.023214
BFGS:  127 13:23:39     -106.660117         0.008830
BFGS:  128 13:23:39     -106.660119         0.002054
BFGS:  129 13:23:39     -106.660121         0.001208
BFGS:  130 13:23:39     -106.660123         0.001219
BFGS:  131 13:23:39     -106.660123         0.000687
BFGS:  132 13:23:40     -106.660123         0.000196
BFGS:  133 13:23:40     -106.660123         0.000056
BFGS:  134 13:23:40     -106.660123         0.000011
BFGS:  135 13:23:40     -106.660123         0.000002
BFGS:  136 13:23:41     -106.660123         0.000000
BFGS:  137 13:23:41     -106.660123         0.000000
BFGS:  138 13:23:41     -106.660123         0.000000
BFGS:  139 13:23:41     -106.660123         0.000000
BFGS:  140 13:23:41     -106.660123         0.000000
BFGS:  141 13:23:41     -106.660123         0.000000
BFGS:  142 13:23:42     -106.660123         0.000000
BFGS:  143 13:23:42     -106.660123         0.000000
BFGS:  144 13:23:42     -106.660123         0.000000
BFGS:  145 13:23:42     -106.660123         0.000000
BFGS:  146 13:23:42     -106.660123         0.000000
BFGS:  147 13:23:42     -106.660123         0.000000
BFGS:  148 13:23:42     -106.660123         0.000000
Minimization converged after 148 steps.
Maximum force component: 2.8366873909110975e-09 eV/Angstrom
Maximum stress component: 9.567154529720652e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[7.35642129e-04 0.00000000e+00 3.48397441e-03]
 [5.00735642e-01 5.00000000e-01 3.48397441e-03]
 [7.94924572e-01 4.65446528e-33 4.32004481e-01]
 [2.94924572e-01 5.00000000e-01 4.32004481e-01]
 [1.40158287e-01 0.00000000e+00 3.58481205e-01]
 [6.40158287e-01 5.00000000e-01 3.58481205e-01]
 [4.44090726e-01 0.00000000e+00 5.76297052e-01]
 [9.44090726e-01 5.00000000e-01 5.76297052e-01]
 [4.88539090e-02 0.00000000e+00 2.53024577e-01]
 [5.48853909e-01 5.00000000e-01 2.53024577e-01]
 [4.82855082e-01 0.00000000e+00 8.45461418e-01]
 [9.82855082e-01 5.00000000e-01 8.45461418e-01]
 [3.49454546e-01 0.00000000e+00 4.75871999e-01]
 [8.49454546e-01 5.00000000e-01 4.75871999e-01]
 [6.95827226e-01 1.45452040e-33 3.83775295e-01]
 [1.95827226e-01 5.00000000e-01 3.83775295e-01]]
cellpar =  Cell([[14.020999915464007, -3.6135783652918014e-17, -1.0458659685740541], [4.658393277045641e-18, 2.6481992911276544, 3.989520414270185e-18], [-0.09471830501690212, 6.387367403571658e-18, 4.885445971533471]])
forces =  [[ 6.76912144e-10 -1.61141655e-27  5.52525071e-11]
 [ 6.76912144e-10 -1.61141655e-27  5.52525071e-11]
 [-7.31553688e-10  1.31338849e-27 -3.99671939e-10]
 [-7.31553688e-10  1.31338849e-27 -3.99671939e-10]
 [-3.47060350e-10  1.37353093e-27  4.06316037e-10]
 [-3.47060350e-10  1.37353093e-27  4.06316037e-10]
 [ 2.14308843e-09 -5.52748930e-27 -1.63186265e-10]
 [ 2.14308843e-09 -5.52748930e-27 -1.63186265e-10]
 [-1.51546097e-09  7.02428693e-28 -2.43071840e-09]
 [-1.51546097e-09  7.02428693e-28 -2.43071840e-09]
 [ 5.74869025e-10  2.14459895e-27  2.83668739e-09]
 [ 5.74869025e-10  2.14459895e-27  2.83668739e-09]
 [ 7.98579930e-10 -2.02289127e-27 -3.15697713e-11]
 [ 7.98579930e-10 -2.02289127e-27 -3.15697713e-11]
 [-1.59937384e-09  3.62785312e-27 -2.73105787e-10]
 [-1.59937384e-09  3.62785312e-27 -2.73105787e-10]]
stress =  [-9.56715453e-11 -6.02222333e-11  1.52559799e-11  1.10729177e-29
 -5.15966285e-12  1.63824444e-28]
energy per atom =  -6.610578161987875
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0