element(s):
['Si']
AFLOW prototype label:
A_cF136_227_aeg
Parameter names:
['a', 'x2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.7362', '0.76473335', '0.31636148', '0.12789779']
model name:
Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.88973335 0.88973335 0.88973335]
[0.44136148 0.44136148 0.25289779]]
spacegroup = 227
cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]]
=========================================
Step Time Energy fmax
BFGS: 0 15:02:35 -553.011516 6.833493
BFGS: 1 15:02:36 -563.435084 5.466251
BFGS: 2 15:02:37 -569.923310 2.005939
BFGS: 3 15:02:37 -571.226547 0.685947
BFGS: 4 15:02:37 -571.800859 0.613319
BFGS: 5 15:02:37 -572.746342 0.406864
BFGS: 6 15:02:38 -573.177951 0.375331
BFGS: 7 15:02:39 -573.386292 0.313584
BFGS: 8 15:02:39 -573.629707 0.159851
BFGS: 9 15:02:40 -573.663501 0.146405
BFGS: 10 15:02:41 -573.676013 0.140117
BFGS: 11 15:02:43 -573.688260 0.135582
BFGS: 12 15:02:45 -573.694143 0.135467
BFGS: 13 15:02:46 -573.696280 0.136602
BFGS: 14 15:02:48 -573.698303 0.137005
BFGS: 15 15:02:49 -573.703612 0.135531
BFGS: 16 15:02:50 -573.715356 0.128072
BFGS: 17 15:02:51 -573.727796 0.118397
BFGS: 18 15:02:51 -573.741275 0.107492
BFGS: 19 15:02:52 -573.755244 0.095769
BFGS: 20 15:02:53 -573.769053 0.083441
BFGS: 21 15:02:54 -573.782059 0.070643
BFGS: 22 15:02:55 -573.793685 0.057681
BFGS: 23 15:02:56 -573.803447 0.046331
BFGS: 24 15:02:57 -573.810961 0.033557
BFGS: 25 15:02:57 -573.815913 0.019515
BFGS: 26 15:02:58 -573.818018 0.004060
BFGS: 27 15:03:00 -573.818073 0.000743
BFGS: 28 15:03:00 -573.818075 0.000345
BFGS: 29 15:03:01 -573.818075 0.000007
BFGS: 30 15:03:02 -573.818075 0.000000
BFGS: 31 15:03:03 -573.818075 0.000000
BFGS: 32 15:03:03 -573.818075 0.000000
Minimization converged after 32 steps.
Maximum force component: 1.7185411246555919e-09 eV/Angstrom
Maximum stress component: 2.0862353746941245e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[6.54816181e-33 0.00000000e+00 1.28410035e-33]
[7.70371978e-34 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 3.78207020e-33]
[5.00000000e-01 9.87540552e-33 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[9.01325659e-01 9.01325659e-01 9.01325659e-01]
[9.86743410e-02 5.98674341e-01 4.01325659e-01]
[5.98674341e-01 4.01325659e-01 9.86743410e-02]
[4.01325659e-01 9.86743410e-02 5.98674341e-01]
[6.51325659e-01 1.51325659e-01 8.48674341e-01]
[3.48674341e-01 3.48674341e-01 3.48674341e-01]
[1.51325659e-01 8.48674341e-01 6.51325659e-01]
[8.48674341e-01 6.51325659e-01 1.51325659e-01]
[1.51325659e-01 6.51325659e-01 8.48674341e-01]
[6.51325659e-01 8.48674341e-01 1.51325659e-01]
[8.48674341e-01 1.51325659e-01 6.51325659e-01]
[5.98674341e-01 9.86743410e-02 4.01325659e-01]
[9.86743410e-02 4.01325659e-01 5.98674341e-01]
[4.01325659e-01 5.98674341e-01 9.86743410e-02]
[9.01325659e-01 4.01325659e-01 4.01325659e-01]
[9.86743410e-02 9.86743410e-02 9.01325659e-01]
[5.98674341e-01 9.01325659e-01 5.98674341e-01]
[6.51325659e-01 6.51325659e-01 3.48674341e-01]
[3.48674341e-01 8.48674341e-01 8.48674341e-01]
[1.51325659e-01 3.48674341e-01 1.51325659e-01]
[1.51325659e-01 1.51325659e-01 3.48674341e-01]
[6.51325659e-01 3.48674341e-01 6.51325659e-01]
[5.98674341e-01 5.98674341e-01 9.01325659e-01]
[9.86743410e-02 9.01325659e-01 9.86743410e-02]
[4.01325659e-01 9.01325659e-01 4.01325659e-01]
[9.01325659e-01 9.86743410e-02 9.86743410e-02]
[8.48674341e-01 3.48674341e-01 8.48674341e-01]
[3.48674341e-01 6.51325659e-01 6.51325659e-01]
[3.48674341e-01 1.51325659e-01 1.51325659e-01]
[9.01325659e-01 5.98674341e-01 5.98674341e-01]
[4.01325659e-01 4.01325659e-01 9.01325659e-01]
[8.48674341e-01 8.48674341e-01 3.48674341e-01]
[4.41716176e-01 4.41716176e-01 2.56615279e-01]
[5.58283824e-01 5.82838244e-02 7.56615279e-01]
[5.82838244e-02 9.41716176e-01 7.43384721e-01]
[9.41716176e-01 5.58283824e-01 2.43384721e-01]
[2.56615279e-01 4.41716176e-01 4.41716176e-01]
[7.56615279e-01 5.58283824e-01 5.82838244e-02]
[7.43384721e-01 5.82838244e-02 9.41716176e-01]
[2.43384721e-01 9.41716176e-01 5.58283824e-01]
[4.41716176e-01 2.56615279e-01 4.41716176e-01]
[5.82838244e-02 7.56615279e-01 5.58283824e-01]
[9.41716176e-01 7.43384721e-01 5.82838244e-02]
[5.58283824e-01 2.43384721e-01 9.41716176e-01]
[1.91716176e-01 6.91716176e-01 4.93384721e-01]
[8.08283824e-01 8.08283824e-01 9.93384721e-01]
[6.91716176e-01 3.08283824e-01 6.61527909e-03]
[3.08283824e-01 1.91716176e-01 5.06615279e-01]
[1.91716176e-01 5.06615279e-01 3.08283824e-01]
[3.08283824e-01 6.61527909e-03 6.91716176e-01]
[8.08283824e-01 9.93384721e-01 8.08283824e-01]
[6.91716176e-01 4.93384721e-01 1.91716176e-01]
[6.61527909e-03 6.91716176e-01 3.08283824e-01]
[5.06615279e-01 3.08283824e-01 1.91716176e-01]
[4.93384721e-01 1.91716176e-01 6.91716176e-01]
[9.93384721e-01 8.08283824e-01 8.08283824e-01]
[6.91716176e-01 1.91716176e-01 4.93384721e-01]
[1.91716176e-01 3.08283824e-01 5.06615279e-01]
[3.08283824e-01 6.91716176e-01 6.61527909e-03]
[4.93384721e-01 6.91716176e-01 1.91716176e-01]
[5.06615279e-01 1.91716176e-01 3.08283824e-01]
[6.61527909e-03 3.08283824e-01 6.91716176e-01]
[1.91716176e-01 4.93384721e-01 6.91716176e-01]
[3.08283824e-01 5.06615279e-01 1.91716176e-01]
[6.91716176e-01 6.61527909e-03 3.08283824e-01]
[5.82838244e-02 5.58283824e-01 7.56615279e-01]
[5.58283824e-01 9.41716176e-01 2.43384721e-01]
[9.41716176e-01 5.82838244e-02 7.43384721e-01]
[5.82838244e-02 7.43384721e-01 9.41716176e-01]
[9.41716176e-01 2.43384721e-01 5.58283824e-01]
[5.58283824e-01 7.56615279e-01 5.82838244e-02]
[2.43384721e-01 5.58283824e-01 9.41716176e-01]
[7.43384721e-01 9.41716176e-01 5.82838244e-02]
[7.56615279e-01 5.82838244e-02 5.58283824e-01]
[4.41716176e-01 9.41716176e-01 7.56615279e-01]
[5.58283824e-01 5.58283824e-01 2.56615279e-01]
[5.82838244e-02 4.41716176e-01 2.43384721e-01]
[2.56615279e-01 9.41716176e-01 9.41716176e-01]
[7.43384721e-01 5.58283824e-01 4.41716176e-01]
[2.43384721e-01 4.41716176e-01 5.82838244e-02]
[4.41716176e-01 7.56615279e-01 9.41716176e-01]
[5.82838244e-02 2.56615279e-01 5.82838244e-02]
[5.58283824e-01 7.43384721e-01 4.41716176e-01]
[1.91716176e-01 1.91716176e-01 9.93384721e-01]
[8.08283824e-01 3.08283824e-01 4.93384721e-01]
[6.91716176e-01 8.08283824e-01 5.06615279e-01]
[1.91716176e-01 6.61527909e-03 8.08283824e-01]
[8.08283824e-01 4.93384721e-01 3.08283824e-01]
[6.91716176e-01 9.93384721e-01 6.91716176e-01]
[6.61527909e-03 1.91716176e-01 8.08283824e-01]
[5.06615279e-01 8.08283824e-01 6.91716176e-01]
[9.93384721e-01 3.08283824e-01 3.08283824e-01]
[6.91716176e-01 6.91716176e-01 9.93384721e-01]
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[1.91716176e-01 9.93384721e-01 1.91716176e-01]
[6.91716176e-01 5.06615279e-01 8.08283824e-01]
[5.82838244e-02 5.82838244e-02 2.56615279e-01]
[5.58283824e-01 4.41716176e-01 7.43384721e-01]
[5.82838244e-02 2.43384721e-01 4.41716176e-01]
[5.58283824e-01 2.56615279e-01 5.58283824e-01]
[2.43384721e-01 5.82838244e-02 4.41716176e-01]
[7.43384721e-01 4.41716176e-01 5.58283824e-01]
[9.41716176e-01 4.41716176e-01 7.56615279e-01]
[4.41716176e-01 5.58283824e-01 7.43384721e-01]
[7.56615279e-01 4.41716176e-01 9.41716176e-01]
[2.56615279e-01 5.58283824e-01 5.58283824e-01]
[9.41716176e-01 2.56615279e-01 9.41716176e-01]
[4.41716176e-01 7.43384721e-01 5.58283824e-01]
[3.08283824e-01 8.08283824e-01 4.93384721e-01]
[8.08283824e-01 1.91716176e-01 6.61527909e-03]
[8.08283824e-01 6.61527909e-03 1.91716176e-01]
[3.08283824e-01 9.93384721e-01 3.08283824e-01]
[9.93384721e-01 1.91716176e-01 1.91716176e-01]
[4.93384721e-01 8.08283824e-01 3.08283824e-01]
[8.08283824e-01 6.91716176e-01 5.06615279e-01]
[9.93384721e-01 6.91716176e-01 6.91716176e-01]
[8.08283824e-01 5.06615279e-01 6.91716176e-01]
[4.41716176e-01 5.82838244e-02 2.43384721e-01]
[4.41716176e-01 2.43384721e-01 5.82838244e-02]
[2.56615279e-01 5.82838244e-02 5.82838244e-02]
[9.41716176e-01 9.41716176e-01 2.56615279e-01]
[7.56615279e-01 9.41716176e-01 4.41716176e-01]
[9.41716176e-01 7.56615279e-01 4.41716176e-01]
[3.08283824e-01 3.08283824e-01 9.93384721e-01]
[3.08283824e-01 4.93384721e-01 8.08283824e-01]
[4.93384721e-01 3.08283824e-01 8.08283824e-01]]
cellpar = Cell([[14.665719962357333, -1.4807808580680056e-32, -5.243065258103604e-33], [2.7992949890262367e-32, 14.665719962357333, 7.549584287418325e-18], [1.831555990094083e-32, 7.549584287418333e-18, 14.665719962357333]])
forces = [[-4.59454427e-31 -1.12980597e-31 -6.02563184e-32]
[ 1.61938856e-31 -4.82050547e-31 -2.22195174e-31]
[-6.02563184e-31 5.42306865e-31 1.20512637e-31]
[ 6.02563184e-32 1.77002935e-31 -1.77002935e-31]
[ 1.65704875e-31 -6.47755422e-31 -2.25961194e-31]
[-1.50640796e-32 1.65704875e-31 -5.12178706e-31]
[ 2.87159017e-31 7.38139900e-31 -1.50640796e-32]
[-7.83332139e-31 -2.29727214e-31 1.35576716e-31]
[-7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[-7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-7.43502591e-10 -7.43502591e-10 -7.43502591e-10]
[ 7.43502591e-10 7.43502591e-10 7.43502591e-10]
[-4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[-4.55473207e-10 1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[ 1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[-1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[ 1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 1.71854112e-09]
[-4.55473207e-10 1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[ 1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 -1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[-4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[ 4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[ 4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[-1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 4.55473207e-10]
[ 4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[-1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[ 4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[-4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[-4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[ 1.71854112e-09 4.55473207e-10 4.55473207e-10]
[-4.55473207e-10 -4.55473207e-10 1.71854112e-09]
[ 1.71854112e-09 -4.55473207e-10 -4.55473207e-10]
[-4.55473207e-10 1.71854112e-09 -4.55473207e-10]
[ 4.55473207e-10 4.55473207e-10 -1.71854112e-09]
[ 4.55473207e-10 -1.71854112e-09 4.55473207e-10]
[-1.71854112e-09 4.55473207e-10 4.55473207e-10]]
stress = [ 2.08623537e-12 2.08623537e-12 2.08623537e-12 2.48057795e-28
-1.44054611e-60 6.52163871e-61]
energy per atom = -4.2192505541125405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0