element(s):
['B', 'O']
AFLOW prototype label:
A2B3_hP15_144_2a_3a
Parameter names:
['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4043', '2.0178462', '0.52180519', '0.07382448', '0.0061185509', '0.73470083', '0.85220824', '0.22465747', '0.21392514', '0.08076893', '0.98619766', '0.5150001', '0.84881803', '0.11451784', '0.45672875', '0.19630761', '0.57850847']
model name:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001
==== Building ASE atoms object with: ====
representative atom symbols = ['B', 'B', 'O', 'O', 'O']
representative atom coordinates = [[0.52180519 0.07382448 0.00611855]
[0.73470083 0.85220824 0.22465747]
[0.21392514 0.08076893 0.98619766]
[0.5150001 0.84881803 0.11451784]
[0.45672875 0.19630761 0.57850847]]
spacegroup = 144
cell = [[4.4043, 0, 0], [-2.20215, 3.8142356858878, 0], [0, 0, 8.8872]]
=========================================
Step Time Energy fmax
BFGS: 0 12:55:14 -42.045970 25.543174
BFGS: 1 12:55:14 -54.983952 24.590854
BFGS: 2 12:55:14 -66.230893 19.432921
BFGS: 3 12:55:14 -75.113313 21.455671
BFGS: 4 12:55:14 -82.239877 14.086021
BFGS: 5 12:55:14 -89.602564 10.442377
BFGS: 6 12:55:14 -88.802787 25.474979
BFGS: 7 12:55:14 -91.629700 11.587582
BFGS: 8 12:55:14 -93.662180 8.190715
BFGS: 9 12:55:14 -94.891396 5.689114
BFGS: 10 12:55:14 -95.396164 3.341221
BFGS: 11 12:55:14 -95.684729 2.205292
BFGS: 12 12:55:14 -95.887995 2.374758
BFGS: 13 12:55:14 -96.068128 2.498755
BFGS: 14 12:55:14 -96.234937 2.627063
BFGS: 15 12:55:14 -96.394675 2.722748
BFGS: 16 12:55:14 -96.548545 2.820812
BFGS: 17 12:55:14 -96.702055 2.838687
BFGS: 18 12:55:14 -96.849451 2.790360
BFGS: 19 12:55:14 -96.990827 2.622367
BFGS: 20 12:55:14 -97.130966 2.343078
BFGS: 21 12:55:14 -97.270439 2.140270
BFGS: 22 12:55:14 -97.401567 1.931058
BFGS: 23 12:55:15 -97.527436 1.947948
BFGS: 24 12:55:15 -97.647679 1.892542
BFGS: 25 12:55:15 -97.759843 1.777326
BFGS: 26 12:55:15 -97.832322 1.554436
BFGS: 27 12:55:15 -97.900688 0.945622
BFGS: 28 12:55:15 -97.929429 1.074260
BFGS: 29 12:55:15 -97.951250 0.928662
BFGS: 30 12:55:15 -98.006217 0.709736
BFGS: 31 12:55:15 -98.019711 0.583619
BFGS: 32 12:55:15 -98.058330 0.550534
BFGS: 33 12:55:15 -98.087414 0.682259
BFGS: 34 12:55:15 -98.109421 0.793397
BFGS: 35 12:55:15 -98.129093 0.968415
BFGS: 36 12:55:15 -98.150702 1.023739
BFGS: 37 12:55:15 -98.180141 0.891215
BFGS: 38 12:55:15 -98.219236 0.634744
BFGS: 39 12:55:15 -98.242204 1.113109
BFGS: 40 12:55:15 -98.270454 0.342449
BFGS: 41 12:55:15 -98.288623 0.389611
BFGS: 42 12:55:15 -98.298766 0.476370
BFGS: 43 12:55:15 -98.301150 0.402286
BFGS: 44 12:55:15 -98.305819 0.226846
BFGS: 45 12:55:15 -98.306801 0.187471
BFGS: 46 12:55:15 -98.307498 0.114567
BFGS: 47 12:55:15 -98.307795 0.093879
BFGS: 48 12:55:15 -98.308109 0.085938
BFGS: 49 12:55:15 -98.308343 0.090107
BFGS: 50 12:55:15 -98.308607 0.075277
BFGS: 51 12:55:15 -98.308859 0.111649
BFGS: 52 12:55:15 -98.309211 0.137467
BFGS: 53 12:55:15 -98.309744 0.152080
BFGS: 54 12:55:16 -98.310547 0.160274
BFGS: 55 12:55:16 -98.311466 0.175573
BFGS: 56 12:55:16 -98.312278 0.172990
BFGS: 57 12:55:16 -98.312866 0.159344
BFGS: 58 12:55:16 -98.313195 0.110842
BFGS: 59 12:55:16 -98.313343 0.069549
BFGS: 60 12:55:16 -98.313399 0.022257
BFGS: 61 12:55:16 -98.313419 0.011486
BFGS: 62 12:55:16 -98.313428 0.010503
BFGS: 63 12:55:16 -98.313434 0.009896
BFGS: 64 12:55:16 -98.313440 0.011654
BFGS: 65 12:55:16 -98.313448 0.014726
BFGS: 66 12:55:16 -98.313463 0.018211
BFGS: 67 12:55:16 -98.313484 0.020755
BFGS: 68 12:55:16 -98.313510 0.020149
BFGS: 69 12:55:16 -98.313530 0.020359
BFGS: 70 12:55:16 -98.313542 0.017167
BFGS: 71 12:55:16 -98.313550 0.014220
BFGS: 72 12:55:16 -98.313558 0.013526
BFGS: 73 12:55:16 -98.313565 0.011800
BFGS: 74 12:55:16 -98.313571 0.007810
BFGS: 75 12:55:16 -98.313573 0.003328
BFGS: 76 12:55:16 -98.313574 0.001442
BFGS: 77 12:55:16 -98.313574 0.000420
BFGS: 78 12:55:16 -98.313574 0.000241
BFGS: 79 12:55:16 -98.313574 0.000267
BFGS: 80 12:55:16 -98.313574 0.000305
BFGS: 81 12:55:16 -98.313574 0.000317
BFGS: 82 12:55:16 -98.313574 0.000351
BFGS: 83 12:55:16 -98.313574 0.000365
BFGS: 84 12:55:16 -98.313574 0.000411
BFGS: 85 12:55:16 -98.313574 0.000465
BFGS: 86 12:55:17 -98.313574 0.000546
BFGS: 87 12:55:17 -98.313574 0.000623
BFGS: 88 12:55:17 -98.313574 0.000624
BFGS: 89 12:55:17 -98.313574 0.000439
BFGS: 90 12:55:17 -98.313574 0.000168
BFGS: 91 12:55:17 -98.313574 0.000025
BFGS: 92 12:55:17 -98.313574 0.000002
BFGS: 93 12:55:17 -98.313574 0.000000
BFGS: 94 12:55:17 -98.313574 0.000000
BFGS: 95 12:55:17 -98.313574 0.000000
Minimization converged after 95 steps.
Maximum force component: 9.860937494011556e-10 eV/Angstrom
Maximum stress component: 6.155984471640654e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis = [[0.52334428 0.07857245 0.99750971]
[0.92142755 0.44477183 0.33084305]
[0.55522817 0.47665572 0.66417638]
[0.74523912 0.85667761 0.23315695]
[0.14332239 0.8885615 0.56649028]
[0.1114385 0.25476088 0.89982362]
[0.17025362 0.05782341 0.98901616]
[0.94217659 0.11243021 0.32234949]
[0.88756979 0.82974638 0.65568282]
[0.48317292 0.81650625 0.11533333]
[0.18349375 0.66666667 0.44866666]
[0.33333333 0.51682708 0.782 ]
[0.49641304 0.22090312 0.57498384]
[0.77909688 0.27550992 0.90831717]
[0.72449008 0.50358696 0.24165051]]
cellpar = Cell([[4.9182443094738, 2.035289601845244e-12, -4.559560543537715e-37], [-2.459122154738662, 4.259324514021551, 4.46866239955245e-36], [-8.481479051107108e-37, 2.1414892140676563e-36, 8.793434299166904]])
forces = [[ 6.34496081e-11 -3.87127101e-11 2.71763259e-10]
[ 1.80138636e-12 7.43053276e-11 2.71763259e-10]
[-6.52509945e-11 -3.55926174e-11 2.71763259e-10]
[ 7.98164811e-10 2.59323549e-10 9.34435412e-10]
[-6.23663187e-10 5.61569228e-10 9.34435412e-10]
[-1.74501624e-10 -8.20892777e-10 9.34435412e-10]
[-1.32035770e-10 8.87877333e-10 -9.86093749e-10]
[-7.02906441e-10 -5.58284997e-10 -9.86093749e-10]
[ 8.34942211e-10 -3.29592336e-10 -9.86093749e-10]
[-3.18640263e-10 -2.40671734e-10 -6.09301967e-11]
[ 3.67747967e-10 -1.55614696e-10 -6.09301967e-11]
[-4.91077038e-11 3.96286429e-10 -6.09301967e-11]
[-1.51670534e-10 -3.44309353e-10 -1.59174402e-10]
[ 3.74015914e-10 4.08041409e-11 -1.59174402e-10]
[-2.22345380e-10 3.03505212e-10 -1.59174402e-10]]
stress = [ 1.98507472e-12 1.98507472e-12 6.15598447e-12 5.90332188e-47
2.35025038e-47 -2.82493185e-28]
energy per atom = -6.493043686186876
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B3_hP15_144_2a_3a, while relaxed is A2B3_hP15_152_c_ac. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.