element(s):
['Na', 'Sn']
AFLOW prototype label:
A15B4_cI76_220_ae_c
Parameter names:
['a', 'x2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.0611', '0.20938699', '0.15437781', '0.96202731', '0.12325268']
model name:
MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Na', 'Na', 'Sn']
representative atom coordinates = [[0.375 0. 0.25 ]
[0.65437781 0.46202731 0.62325268]
[0.20938699 0.20938699 0.20938699]]
spacegroup = 220
cell = [[13.0611, 0, 0], [0, 13.0611, 0], [0, 0, 13.0611]]
=========================================
Step Time Energy fmax
BFGS: 0 16:30:02 -127.090213 0.1364
BFGS: 1 16:30:02 -127.105056 0.1327
BFGS: 2 16:30:02 -127.351381 0.0586
BFGS: 3 16:30:03 -127.381627 0.0628
BFGS: 4 16:30:03 -127.384783 0.0628
BFGS: 5 16:30:03 -127.418301 0.0532
BFGS: 6 16:30:03 -127.437942 0.0376
BFGS: 7 16:30:03 -127.447664 0.0376
BFGS: 8 16:30:04 -127.448556 0.0370
BFGS: 9 16:30:04 -127.448693 0.0367
BFGS: 10 16:30:04 -127.448904 0.0363
BFGS: 11 16:30:04 -127.449433 0.0352
BFGS: 12 16:30:05 -127.450407 0.0333
BFGS: 13 16:30:05 -127.451732 0.0305
BFGS: 14 16:30:05 -127.452745 0.0286
BFGS: 15 16:30:05 -127.453223 0.0281
BFGS: 16 16:30:05 -127.453556 0.0280
BFGS: 17 16:30:05 -127.454221 0.0275
BFGS: 18 16:30:05 -127.455685 0.0256
BFGS: 19 16:30:06 -127.458475 0.0203
BFGS: 20 16:30:06 -127.461144 0.0141
BFGS: 21 16:30:06 -127.463513 0.0081
BFGS: 22 16:30:06 -127.464649 0.0044
BFGS: 23 16:30:06 -127.464721 0.0040
BFGS: 24 16:30:06 -127.464742 0.0035
BFGS: 25 16:30:06 -127.464760 0.0031
BFGS: 26 16:30:07 -127.464829 0.0030
BFGS: 27 16:30:07 -127.464945 0.0029
BFGS: 28 16:30:07 -127.465117 0.0023
BFGS: 29 16:30:07 -127.465236 0.0012
BFGS: 30 16:30:07 -127.465269 0.0004
BFGS: 31 16:30:07 -127.465272 0.0001
BFGS: 32 16:30:07 -127.465272 0.0000
BFGS: 33 16:30:07 -127.465272 0.0000
BFGS: 34 16:30:07 -127.465272 0.0000
Minimization converged after 34 steps.
Maximum force component: 3.3048219852148525e-09 eV/Angstrom
Maximum stress component: 5.2442475474263134e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn']
basis = [[3.75000000e-01 4.36123804e-33 2.50000000e-01]
[1.25000000e-01 0.00000000e+00 7.50000000e-01]
[6.25000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.75000000e-01 9.47773292e-33]
[7.50000000e-01 1.25000000e-01 6.93799668e-33]
[2.50000000e-01 6.25000000e-01 5.00000000e-01]
[7.50000000e-01 8.75000000e-01 5.00000000e-01]
[8.08114750e-33 2.50000000e-01 3.75000000e-01]
[6.99236545e-33 7.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[5.00000000e-01 7.50000000e-01 8.75000000e-01]
[6.58167736e-01 4.60092386e-01 6.16814404e-01]
[8.41832264e-01 5.39907614e-01 1.16814404e-01]
[3.41832264e-01 9.60092386e-01 8.83185596e-01]
[1.58167736e-01 3.99076139e-02 3.83185596e-01]
[6.16814404e-01 6.58167736e-01 4.60092386e-01]
[1.16814404e-01 8.41832264e-01 5.39907614e-01]
[8.83185596e-01 3.41832264e-01 9.60092386e-01]
[3.83185596e-01 1.58167736e-01 3.99076139e-02]
[4.60092386e-01 6.16814404e-01 6.58167736e-01]
[5.39907614e-01 1.16814404e-01 8.41832264e-01]
[9.60092386e-01 8.83185596e-01 3.41832264e-01]
[3.99076139e-02 3.83185596e-01 1.58167736e-01]
[7.10092386e-01 9.08167736e-01 8.66814404e-01]
[7.89907614e-01 9.18322641e-02 3.66814404e-01]
[2.10092386e-01 5.91832264e-01 1.33185596e-01]
[2.89907614e-01 4.08167736e-01 6.33185596e-01]
[9.08167736e-01 8.66814404e-01 7.10092386e-01]
[9.18322641e-02 3.66814404e-01 7.89907614e-01]
[5.91832264e-01 1.33185596e-01 2.10092386e-01]
[4.08167736e-01 6.33185596e-01 2.89907614e-01]
[8.66814404e-01 7.10092386e-01 9.08167736e-01]
[3.66814404e-01 7.89907614e-01 9.18322641e-02]
[1.33185596e-01 2.10092386e-01 5.91832264e-01]
[6.33185596e-01 2.89907614e-01 4.08167736e-01]
[1.58167736e-01 9.60092386e-01 1.16814404e-01]
[3.41832264e-01 3.99076139e-02 6.16814404e-01]
[8.41832264e-01 4.60092386e-01 3.83185596e-01]
[6.58167736e-01 5.39907614e-01 8.83185596e-01]
[1.16814404e-01 1.58167736e-01 9.60092386e-01]
[6.16814404e-01 3.41832264e-01 3.99076139e-02]
[3.83185596e-01 8.41832264e-01 4.60092386e-01]
[8.83185596e-01 6.58167736e-01 5.39907614e-01]
[9.60092386e-01 1.16814404e-01 1.58167736e-01]
[3.99076139e-02 6.16814404e-01 3.41832264e-01]
[4.60092386e-01 3.83185596e-01 8.41832264e-01]
[5.39907614e-01 8.83185596e-01 6.58167736e-01]
[2.10092386e-01 4.08167736e-01 3.66814404e-01]
[2.89907614e-01 5.91832264e-01 8.66814404e-01]
[7.10092386e-01 9.18322641e-02 6.33185596e-01]
[7.89907614e-01 9.08167736e-01 1.33185596e-01]
[4.08167736e-01 3.66814404e-01 2.10092386e-01]
[5.91832264e-01 8.66814404e-01 2.89907614e-01]
[9.18322641e-02 6.33185596e-01 7.10092386e-01]
[9.08167736e-01 1.33185596e-01 7.89907614e-01]
[3.66814404e-01 2.10092386e-01 4.08167736e-01]
[8.66814404e-01 2.89907614e-01 5.91832264e-01]
[6.33185596e-01 7.10092386e-01 9.18322641e-02]
[1.33185596e-01 7.89907614e-01 9.08167736e-01]
[2.05601613e-01 2.05601613e-01 2.05601613e-01]
[2.94398387e-01 7.94398387e-01 7.05601613e-01]
[7.94398387e-01 7.05601613e-01 2.94398387e-01]
[7.05601613e-01 2.94398387e-01 7.94398387e-01]
[4.55601613e-01 4.55601613e-01 4.55601613e-01]
[4.43983869e-02 5.44398387e-01 9.55601613e-01]
[9.55601613e-01 4.43983869e-02 5.44398387e-01]
[5.44398387e-01 9.55601613e-01 4.43983869e-02]
[7.05601613e-01 7.05601613e-01 7.05601613e-01]
[7.94398387e-01 2.94398387e-01 2.05601613e-01]
[2.94398387e-01 2.05601613e-01 7.94398387e-01]
[2.05601613e-01 7.94398387e-01 2.94398387e-01]
[9.55601613e-01 9.55601613e-01 9.55601613e-01]
[5.44398387e-01 4.43983869e-02 4.55601613e-01]
[4.55601613e-01 5.44398387e-01 4.43983869e-02]
[4.43983869e-02 4.55601613e-01 5.44398387e-01]]
cellpar = Cell([[13.0051687995267, -7.125489427433058e-32, 2.9449648514733867e-33], [1.1231855002518984e-31, 13.0051687995267, -3.000495005378788e-18], [-1.305955865336289e-32, -3.0004950053785697e-18, 13.0051687995267]])
forces = [[-1.23565417e-31 9.18391614e-33 -2.67168470e-32]
[-2.67168470e-32 -2.92215514e-32 -5.34336939e-32]
[ 2.13734776e-31 -1.00188176e-32 6.67921174e-33]
[-1.06867388e-31 -3.79880168e-32 -5.51034969e-32]
[ 2.00376352e-32 8.01505409e-32 -2.33772411e-32]
[-1.93681043e-64 -2.50470440e-32 -2.25423396e-32]
[ 1.33584235e-32 4.00752704e-32 2.25423396e-32]
[ 4.53093740e-64 5.34336939e-32 8.34901467e-33]
[-2.25423396e-32 1.83678323e-32 2.67168470e-32]
[ 1.00188176e-32 6.67921174e-33 -1.06867388e-31]
[ 2.33772411e-32 1.33584235e-32 1.33584235e-32]
[ 1.00188176e-32 -2.54987043e-50 1.10520082e-31]
[-1.14508596e-09 1.35168134e-09 3.30482199e-09]
[ 1.14508596e-09 -1.35168134e-09 3.30482199e-09]
[ 1.14508596e-09 1.35168134e-09 -3.30482199e-09]
[-1.14508596e-09 -1.35168134e-09 -3.30482199e-09]
[ 3.30482199e-09 -1.14508596e-09 1.35168134e-09]
[ 3.30482199e-09 1.14508596e-09 -1.35168134e-09]
[-3.30482199e-09 1.14508596e-09 1.35168134e-09]
[-3.30482199e-09 -1.14508596e-09 -1.35168134e-09]
[ 1.35168134e-09 3.30482199e-09 -1.14508596e-09]
[-1.35168134e-09 3.30482199e-09 1.14508596e-09]
[ 1.35168134e-09 -3.30482199e-09 1.14508596e-09]
[-1.35168134e-09 -3.30482199e-09 -1.14508596e-09]
[ 1.35168134e-09 -1.14508596e-09 3.30482199e-09]
[-1.35168134e-09 1.14508596e-09 3.30482199e-09]
[ 1.35168134e-09 1.14508596e-09 -3.30482199e-09]
[-1.35168134e-09 -1.14508596e-09 -3.30482199e-09]
[-1.14508596e-09 3.30482199e-09 1.35168134e-09]
[ 1.14508596e-09 3.30482199e-09 -1.35168134e-09]
[ 1.14508596e-09 -3.30482199e-09 1.35168134e-09]
[-1.14508596e-09 -3.30482199e-09 -1.35168134e-09]
[ 3.30482199e-09 1.35168134e-09 -1.14508596e-09]
[ 3.30482199e-09 -1.35168134e-09 1.14508596e-09]
[-3.30482199e-09 1.35168134e-09 1.14508596e-09]
[-3.30482199e-09 -1.35168134e-09 -1.14508596e-09]
[-1.14508596e-09 1.35168134e-09 3.30482199e-09]
[ 1.14508596e-09 -1.35168134e-09 3.30482199e-09]
[ 1.14508596e-09 1.35168134e-09 -3.30482199e-09]
[-1.14508596e-09 -1.35168134e-09 -3.30482199e-09]
[ 3.30482199e-09 -1.14508596e-09 1.35168134e-09]
[ 3.30482199e-09 1.14508596e-09 -1.35168134e-09]
[-3.30482199e-09 1.14508596e-09 1.35168134e-09]
[-3.30482199e-09 -1.14508596e-09 -1.35168134e-09]
[ 1.35168134e-09 3.30482199e-09 -1.14508596e-09]
[-1.35168134e-09 3.30482199e-09 1.14508596e-09]
[ 1.35168134e-09 -3.30482199e-09 1.14508596e-09]
[-1.35168134e-09 -3.30482199e-09 -1.14508596e-09]
[ 1.35168134e-09 -1.14508596e-09 3.30482199e-09]
[-1.35168134e-09 1.14508596e-09 3.30482199e-09]
[ 1.35168134e-09 1.14508596e-09 -3.30482199e-09]
[-1.35168134e-09 -1.14508596e-09 -3.30482199e-09]
[-1.14508596e-09 3.30482199e-09 1.35168134e-09]
[ 1.14508596e-09 3.30482199e-09 -1.35168134e-09]
[ 1.14508596e-09 -3.30482199e-09 1.35168134e-09]
[-1.14508596e-09 -3.30482199e-09 -1.35168134e-09]
[ 3.30482199e-09 1.35168134e-09 -1.14508596e-09]
[ 3.30482199e-09 -1.35168134e-09 1.14508596e-09]
[-3.30482199e-09 1.35168134e-09 1.14508596e-09]
[-3.30482199e-09 -1.35168134e-09 -1.14508596e-09]
[-2.35541164e-09 -2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 -2.35541164e-09 2.35541164e-09]
[-2.35541164e-09 2.35541164e-09 2.35541164e-09]
[-2.35541164e-09 -2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 2.35541164e-09 -2.35541164e-09]
[-2.35541164e-09 2.35541164e-09 2.35541164e-09]
[ 2.35541164e-09 -2.35541164e-09 2.35541164e-09]
[-2.35541164e-09 -2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 -2.35541164e-09 2.35541164e-09]
[-2.35541164e-09 2.35541164e-09 2.35541164e-09]
[-2.35541164e-09 -2.35541164e-09 -2.35541164e-09]
[ 2.35541164e-09 2.35541164e-09 -2.35541164e-09]
[-2.35541164e-09 2.35541164e-09 2.35541164e-09]
[ 2.35541164e-09 -2.35541164e-09 2.35541164e-09]]
stress = [-5.24424755e-11 -5.24424755e-11 -5.24424755e-11 1.51506921e-27
-3.24944651e-59 1.62071076e-58]
energy per atom = -1.677174636776738
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0