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:
Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000
==== 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 -567.889112 1.409662
BFGS: 1 15:02:36 -568.982432 1.356505
BFGS: 2 15:02:37 -571.374246 1.180429
BFGS: 3 15:02:37 -573.350118 0.993895
BFGS: 4 15:02:38 -574.938151 0.799394
BFGS: 5 15:02:39 -576.142849 0.575465
BFGS: 6 15:02:40 -576.931140 0.313100
BFGS: 7 15:02:41 -577.243440 0.054386
BFGS: 8 15:02:41 -577.248845 0.047073
BFGS: 9 15:02:42 -577.253537 0.043989
BFGS: 10 15:02:43 -577.255970 0.039657
BFGS: 11 15:02:44 -577.256282 0.038233
BFGS: 12 15:02:45 -577.256386 0.037676
BFGS: 13 15:02:45 -577.256616 0.036454
BFGS: 14 15:02:46 -577.257163 0.033478
BFGS: 15 15:02:47 -577.258363 0.026738
BFGS: 16 15:02:48 -577.260398 0.025999
BFGS: 17 15:02:49 -577.262517 0.019373
BFGS: 18 15:02:50 -577.263508 0.006198
BFGS: 19 15:02:50 -577.263676 0.002786
BFGS: 20 15:02:51 -577.263695 0.002104
BFGS: 21 15:02:52 -577.263705 0.001343
BFGS: 22 15:02:53 -577.263712 0.000577
BFGS: 23 15:02:53 -577.263714 0.000171
BFGS: 24 15:02:54 -577.263714 0.000026
BFGS: 25 15:02:55 -577.263714 0.000002
BFGS: 26 15:02:56 -577.263714 0.000000
BFGS: 27 15:02:57 -577.263714 0.000000
Minimization converged after 27 steps.
Maximum force component: 9.630317015563588e-10 eV/Angstrom
Maximum stress component: 6.144053332938057e-11 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 = [[1.47670522e-33 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.62790308e-33]
[5.00000000e-01 4.17017500e-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]
[9.02430510e-01 9.02430510e-01 9.02430510e-01]
[9.75694904e-02 5.97569490e-01 4.02430510e-01]
[5.97569490e-01 4.02430510e-01 9.75694904e-02]
[4.02430510e-01 9.75694904e-02 5.97569490e-01]
[6.52430510e-01 1.52430510e-01 8.47569490e-01]
[3.47569490e-01 3.47569490e-01 3.47569490e-01]
[1.52430510e-01 8.47569490e-01 6.52430510e-01]
[8.47569490e-01 6.52430510e-01 1.52430510e-01]
[1.52430510e-01 6.52430510e-01 8.47569490e-01]
[6.52430510e-01 8.47569490e-01 1.52430510e-01]
[8.47569490e-01 1.52430510e-01 6.52430510e-01]
[5.97569490e-01 9.75694904e-02 4.02430510e-01]
[9.75694904e-02 4.02430510e-01 5.97569490e-01]
[4.02430510e-01 5.97569490e-01 9.75694904e-02]
[9.02430510e-01 4.02430510e-01 4.02430510e-01]
[9.75694904e-02 9.75694904e-02 9.02430510e-01]
[5.97569490e-01 9.02430510e-01 5.97569490e-01]
[6.52430510e-01 6.52430510e-01 3.47569490e-01]
[3.47569490e-01 8.47569490e-01 8.47569490e-01]
[1.52430510e-01 3.47569490e-01 1.52430510e-01]
[1.52430510e-01 1.52430510e-01 3.47569490e-01]
[6.52430510e-01 3.47569490e-01 6.52430510e-01]
[5.97569490e-01 5.97569490e-01 9.02430510e-01]
[9.75694904e-02 9.02430510e-01 9.75694904e-02]
[4.02430510e-01 9.02430510e-01 4.02430510e-01]
[9.02430510e-01 9.75694904e-02 9.75694904e-02]
[8.47569490e-01 3.47569490e-01 8.47569490e-01]
[3.47569490e-01 6.52430510e-01 6.52430510e-01]
[3.47569490e-01 1.52430510e-01 1.52430510e-01]
[9.02430510e-01 5.97569490e-01 5.97569490e-01]
[4.02430510e-01 4.02430510e-01 9.02430510e-01]
[8.47569490e-01 8.47569490e-01 3.47569490e-01]
[4.37894398e-01 4.37894398e-01 2.54908628e-01]
[5.62105602e-01 6.21056024e-02 7.54908628e-01]
[6.21056024e-02 9.37894398e-01 7.45091372e-01]
[9.37894398e-01 5.62105602e-01 2.45091372e-01]
[2.54908628e-01 4.37894398e-01 4.37894398e-01]
[7.54908628e-01 5.62105602e-01 6.21056024e-02]
[7.45091372e-01 6.21056024e-02 9.37894398e-01]
[2.45091372e-01 9.37894398e-01 5.62105602e-01]
[4.37894398e-01 2.54908628e-01 4.37894398e-01]
[6.21056024e-02 7.54908628e-01 5.62105602e-01]
[9.37894398e-01 7.45091372e-01 6.21056024e-02]
[5.62105602e-01 2.45091372e-01 9.37894398e-01]
[1.87894398e-01 6.87894398e-01 4.95091372e-01]
[8.12105602e-01 8.12105602e-01 9.95091372e-01]
[6.87894398e-01 3.12105602e-01 4.90862848e-03]
[3.12105602e-01 1.87894398e-01 5.04908628e-01]
[1.87894398e-01 5.04908628e-01 3.12105602e-01]
[3.12105602e-01 4.90862848e-03 6.87894398e-01]
[8.12105602e-01 9.95091372e-01 8.12105602e-01]
[6.87894398e-01 4.95091372e-01 1.87894398e-01]
[4.90862848e-03 6.87894398e-01 3.12105602e-01]
[5.04908628e-01 3.12105602e-01 1.87894398e-01]
[4.95091372e-01 1.87894398e-01 6.87894398e-01]
[9.95091372e-01 8.12105602e-01 8.12105602e-01]
[6.87894398e-01 1.87894398e-01 4.95091372e-01]
[1.87894398e-01 3.12105602e-01 5.04908628e-01]
[3.12105602e-01 6.87894398e-01 4.90862848e-03]
[4.95091372e-01 6.87894398e-01 1.87894398e-01]
[5.04908628e-01 1.87894398e-01 3.12105602e-01]
[4.90862848e-03 3.12105602e-01 6.87894398e-01]
[1.87894398e-01 4.95091372e-01 6.87894398e-01]
[3.12105602e-01 5.04908628e-01 1.87894398e-01]
[6.87894398e-01 4.90862848e-03 3.12105602e-01]
[6.21056024e-02 5.62105602e-01 7.54908628e-01]
[5.62105602e-01 9.37894398e-01 2.45091372e-01]
[9.37894398e-01 6.21056024e-02 7.45091372e-01]
[6.21056024e-02 7.45091372e-01 9.37894398e-01]
[9.37894398e-01 2.45091372e-01 5.62105602e-01]
[5.62105602e-01 7.54908628e-01 6.21056024e-02]
[2.45091372e-01 5.62105602e-01 9.37894398e-01]
[7.45091372e-01 9.37894398e-01 6.21056024e-02]
[7.54908628e-01 6.21056024e-02 5.62105602e-01]
[4.37894398e-01 9.37894398e-01 7.54908628e-01]
[5.62105602e-01 5.62105602e-01 2.54908628e-01]
[6.21056024e-02 4.37894398e-01 2.45091372e-01]
[2.54908628e-01 9.37894398e-01 9.37894398e-01]
[7.45091372e-01 5.62105602e-01 4.37894398e-01]
[2.45091372e-01 4.37894398e-01 6.21056024e-02]
[4.37894398e-01 7.54908628e-01 9.37894398e-01]
[6.21056024e-02 2.54908628e-01 6.21056024e-02]
[5.62105602e-01 7.45091372e-01 4.37894398e-01]
[1.87894398e-01 1.87894398e-01 9.95091372e-01]
[8.12105602e-01 3.12105602e-01 4.95091372e-01]
[6.87894398e-01 8.12105602e-01 5.04908628e-01]
[1.87894398e-01 4.90862848e-03 8.12105602e-01]
[8.12105602e-01 4.95091372e-01 3.12105602e-01]
[6.87894398e-01 9.95091372e-01 6.87894398e-01]
[4.90862848e-03 1.87894398e-01 8.12105602e-01]
[5.04908628e-01 8.12105602e-01 6.87894398e-01]
[9.95091372e-01 3.12105602e-01 3.12105602e-01]
[6.87894398e-01 6.87894398e-01 9.95091372e-01]
[1.87894398e-01 8.12105602e-01 4.90862848e-03]
[5.04908628e-01 6.87894398e-01 8.12105602e-01]
[4.90862848e-03 8.12105602e-01 1.87894398e-01]
[1.87894398e-01 9.95091372e-01 1.87894398e-01]
[6.87894398e-01 5.04908628e-01 8.12105602e-01]
[6.21056024e-02 6.21056024e-02 2.54908628e-01]
[5.62105602e-01 4.37894398e-01 7.45091372e-01]
[6.21056024e-02 2.45091372e-01 4.37894398e-01]
[5.62105602e-01 2.54908628e-01 5.62105602e-01]
[2.45091372e-01 6.21056024e-02 4.37894398e-01]
[7.45091372e-01 4.37894398e-01 5.62105602e-01]
[9.37894398e-01 4.37894398e-01 7.54908628e-01]
[4.37894398e-01 5.62105602e-01 7.45091372e-01]
[7.54908628e-01 4.37894398e-01 9.37894398e-01]
[2.54908628e-01 5.62105602e-01 5.62105602e-01]
[9.37894398e-01 2.54908628e-01 9.37894398e-01]
[4.37894398e-01 7.45091372e-01 5.62105602e-01]
[3.12105602e-01 8.12105602e-01 4.95091372e-01]
[8.12105602e-01 1.87894398e-01 4.90862848e-03]
[8.12105602e-01 4.90862848e-03 1.87894398e-01]
[3.12105602e-01 9.95091372e-01 3.12105602e-01]
[9.95091372e-01 1.87894398e-01 1.87894398e-01]
[4.95091372e-01 8.12105602e-01 3.12105602e-01]
[8.12105602e-01 6.87894398e-01 5.04908628e-01]
[9.95091372e-01 6.87894398e-01 6.87894398e-01]
[8.12105602e-01 5.04908628e-01 6.87894398e-01]
[4.37894398e-01 6.21056024e-02 2.45091372e-01]
[4.37894398e-01 2.45091372e-01 6.21056024e-02]
[2.54908628e-01 6.21056024e-02 6.21056024e-02]
[9.37894398e-01 9.37894398e-01 2.54908628e-01]
[7.54908628e-01 9.37894398e-01 4.37894398e-01]
[9.37894398e-01 7.54908628e-01 4.37894398e-01]
[3.12105602e-01 3.12105602e-01 9.95091372e-01]
[3.12105602e-01 4.95091372e-01 8.12105602e-01]
[4.95091372e-01 3.12105602e-01 8.12105602e-01]]
cellpar = Cell([[14.744060729733679, -3.0364934103878313e-32, 1.2588388943194217e-33], [-1.7913952233484677e-35, 14.744060729733679, -2.496736668895218e-19], [7.969407087798836e-33, -2.4967366688953575e-19, 14.744060729733679]])
forces = [[-3.33180063e-31 -5.75492835e-31 -8.32950156e-32]
[-1.21156386e-31 -3.78613707e-32 -2.42312773e-31]
[-6.05781932e-32 -2.12023676e-31 -1.89306854e-31]
[-9.08672898e-32 2.42312773e-31 -2.12023676e-31]
[ 1.21156386e-31 4.54336449e-32 -6.05781932e-32]
[ 1.21156386e-31 4.84625546e-31 3.86185982e-31]
[-9.08672898e-32 3.02890966e-32 1.51445483e-31]
[ 1.51445483e-32 3.78613707e-31 4.54336449e-31]
[ 9.63031702e-10 9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 9.63031702e-10 9.63031702e-10]
[ 9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 9.63031702e-10 9.63031702e-10 9.63031702e-10]
[-9.63031702e-10 -9.63031702e-10 -9.63031702e-10]
[ 1.06927576e-11 1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[ 8.93572949e-11 1.06927576e-11 1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 8.93572949e-11]
[ 1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 8.93572949e-11]
[-8.93572949e-11 1.06927576e-11 1.06927576e-11]
[ 8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[ 8.93572949e-11 1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[ 1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[ 8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 -8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 -1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 8.93572949e-11]
[ 1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[ 8.93572949e-11 1.06927576e-11 1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[-1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 1.06927576e-11 8.93572949e-11]
[-1.06927576e-11 8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[-8.93572949e-11 1.06927576e-11 1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[-1.06927576e-11 1.06927576e-11 8.93572949e-11]
[-8.93572949e-11 1.06927576e-11 1.06927576e-11]
[-1.06927576e-11 8.93572949e-11 1.06927576e-11]
[ 1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[ 1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[ 8.93572949e-11 -1.06927576e-11 -1.06927576e-11]
[ 1.06927576e-11 1.06927576e-11 8.93572949e-11]
[ 8.93572949e-11 1.06927576e-11 1.06927576e-11]
[ 1.06927576e-11 8.93572949e-11 1.06927576e-11]
[-1.06927576e-11 -1.06927576e-11 -8.93572949e-11]
[-1.06927576e-11 -8.93572949e-11 -1.06927576e-11]
[-8.93572949e-11 -1.06927576e-11 -1.06927576e-11]]
stress = [ 6.14405333e-11 6.14405333e-11 6.14405333e-11 -7.33092086e-27
3.40202490e-34 -3.24800720e-50]
energy per atom = -4.244586132078231
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0