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 12:45:13 -127.090213 0.1364
BFGS: 1 12:45:13 -127.105056 0.1327
BFGS: 2 12:45:13 -127.351381 0.0586
BFGS: 3 12:45:13 -127.381627 0.0628
BFGS: 4 12:45:13 -127.384783 0.0628
BFGS: 5 12:45:13 -127.418301 0.0532
BFGS: 6 12:45:13 -127.437942 0.0376
BFGS: 7 12:45:13 -127.447664 0.0376
BFGS: 8 12:45:13 -127.448556 0.0370
BFGS: 9 12:45:13 -127.448693 0.0367
BFGS: 10 12:45:13 -127.448904 0.0363
BFGS: 11 12:45:14 -127.449433 0.0352
BFGS: 12 12:45:14 -127.450407 0.0333
BFGS: 13 12:45:14 -127.451732 0.0305
BFGS: 14 12:45:14 -127.452745 0.0286
BFGS: 15 12:45:14 -127.453223 0.0281
BFGS: 16 12:45:14 -127.453556 0.0280
BFGS: 17 12:45:14 -127.454221 0.0275
BFGS: 18 12:45:14 -127.455685 0.0256
BFGS: 19 12:45:14 -127.458475 0.0203
BFGS: 20 12:45:15 -127.461144 0.0141
BFGS: 21 12:45:15 -127.463513 0.0081
BFGS: 22 12:45:15 -127.464649 0.0044
BFGS: 23 12:45:15 -127.464721 0.0040
BFGS: 24 12:45:15 -127.464742 0.0035
BFGS: 25 12:45:15 -127.464760 0.0031
BFGS: 26 12:45:15 -127.464829 0.0030
BFGS: 27 12:45:15 -127.464945 0.0029
BFGS: 28 12:45:15 -127.465117 0.0023
BFGS: 29 12:45:15 -127.465236 0.0012
BFGS: 30 12:45:15 -127.465269 0.0004
BFGS: 31 12:45:15 -127.465272 0.0001
BFGS: 32 12:45:15 -127.465272 0.0000
BFGS: 33 12:45:15 -127.465272 0.0000
BFGS: 34 12:45:15 -127.465272 0.0000
Minimization converged after 34 steps.
Maximum force component: 3.30482245320225e-09 eV/Angstrom
Maximum stress component: 5.244243899884548e-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 = [[0.375 0. 0.25 ]
[0.125 0. 0.75 ]
[0.625 0.5 0.25 ]
[0.875 0.5 0.75 ]
[0.25 0.375 0. ]
[0.75 0.125 0. ]
[0.25 0.625 0.5 ]
[0.75 0.875 0.5 ]
[0. 0.25 0.375 ]
[0. 0.75 0.125 ]
[0.5 0.25 0.625 ]
[0.5 0.75 0.875 ]
[0.65816774 0.46009239 0.6168144 ]
[0.84183226 0.53990761 0.1168144 ]
[0.34183226 0.96009239 0.8831856 ]
[0.15816774 0.03990761 0.3831856 ]
[0.6168144 0.65816774 0.46009239]
[0.1168144 0.84183226 0.53990761]
[0.8831856 0.34183226 0.96009239]
[0.3831856 0.15816774 0.03990761]
[0.46009239 0.6168144 0.65816774]
[0.53990761 0.1168144 0.84183226]
[0.96009239 0.8831856 0.34183226]
[0.03990761 0.3831856 0.15816774]
[0.71009239 0.90816774 0.8668144 ]
[0.78990761 0.09183226 0.3668144 ]
[0.21009239 0.59183226 0.1331856 ]
[0.28990761 0.40816774 0.6331856 ]
[0.90816774 0.8668144 0.71009239]
[0.09183226 0.3668144 0.78990761]
[0.59183226 0.1331856 0.21009239]
[0.40816774 0.6331856 0.28990761]
[0.8668144 0.71009239 0.90816774]
[0.3668144 0.78990761 0.09183226]
[0.1331856 0.21009239 0.59183226]
[0.6331856 0.28990761 0.40816774]
[0.15816774 0.96009239 0.1168144 ]
[0.34183226 0.03990761 0.6168144 ]
[0.84183226 0.46009239 0.3831856 ]
[0.65816774 0.53990761 0.8831856 ]
[0.1168144 0.15816774 0.96009239]
[0.6168144 0.34183226 0.03990761]
[0.3831856 0.84183226 0.46009239]
[0.8831856 0.65816774 0.53990761]
[0.96009239 0.1168144 0.15816774]
[0.03990761 0.6168144 0.34183226]
[0.46009239 0.3831856 0.84183226]
[0.53990761 0.8831856 0.65816774]
[0.21009239 0.40816774 0.3668144 ]
[0.28990761 0.59183226 0.8668144 ]
[0.71009239 0.09183226 0.6331856 ]
[0.78990761 0.90816774 0.1331856 ]
[0.40816774 0.3668144 0.21009239]
[0.59183226 0.8668144 0.28990761]
[0.09183226 0.6331856 0.71009239]
[0.90816774 0.1331856 0.78990761]
[0.3668144 0.21009239 0.40816774]
[0.8668144 0.28990761 0.59183226]
[0.6331856 0.71009239 0.09183226]
[0.1331856 0.78990761 0.90816774]
[0.20560161 0.20560161 0.20560161]
[0.29439839 0.79439839 0.70560161]
[0.79439839 0.70560161 0.29439839]
[0.70560161 0.29439839 0.79439839]
[0.45560161 0.45560161 0.45560161]
[0.04439839 0.54439839 0.95560161]
[0.95560161 0.04439839 0.54439839]
[0.54439839 0.95560161 0.04439839]
[0.70560161 0.70560161 0.70560161]
[0.79439839 0.29439839 0.20560161]
[0.29439839 0.20560161 0.79439839]
[0.20560161 0.79439839 0.29439839]
[0.95560161 0.95560161 0.95560161]
[0.54439839 0.04439839 0.45560161]
[0.45560161 0.54439839 0.04439839]
[0.04439839 0.45560161 0.54439839]]
cellpar = Cell([[13.005168799526702, -2.528644795727844e-32, 7.993750170614648e-33], [4.4902893774225236e-33, 13.005168799526702, 2.494598126069847e-19], [-6.356564724079986e-33, 2.4945981260719377e-19, 13.005168799526702]])
forces = [[ 4.00752704e-32 -1.35671488e-32 2.67168470e-32]
[ 4.00752704e-32 -3.33960587e-33 -2.67168470e-32]
[ 1.48997552e-66 6.67921174e-33 1.66980293e-33]
[-8.01505409e-32 6.67921174e-33 5.34336939e-32]
[-1.75522531e-65 -6.67921174e-32 -1.12711698e-32]
[-4.00752704e-32 6.01129057e-32 -1.64893040e-32]
[ 4.34148763e-32 2.67168470e-32 -1.33584235e-32]
[-3.00564528e-32 2.67168470e-32 2.67168470e-32]
[-1.33584235e-32 2.67168470e-32 -2.67168470e-32]
[ 6.67921174e-33 -5.67732998e-32 2.67168470e-32]
[ 1.37758742e-32 -6.67921174e-33 -2.67168470e-32]
[ 1.66980293e-32 4.67544822e-32 -6.67921174e-33]
[-1.14508572e-09 1.35168080e-09 3.30482245e-09]
[ 1.14508572e-09 -1.35168080e-09 3.30482245e-09]
[ 1.14508572e-09 1.35168080e-09 -3.30482245e-09]
[-1.14508572e-09 -1.35168080e-09 -3.30482245e-09]
[ 3.30482245e-09 -1.14508572e-09 1.35168080e-09]
[ 3.30482245e-09 1.14508572e-09 -1.35168080e-09]
[-3.30482245e-09 1.14508572e-09 1.35168080e-09]
[-3.30482245e-09 -1.14508572e-09 -1.35168080e-09]
[ 1.35168080e-09 3.30482245e-09 -1.14508572e-09]
[-1.35168080e-09 3.30482245e-09 1.14508572e-09]
[ 1.35168080e-09 -3.30482245e-09 1.14508572e-09]
[-1.35168080e-09 -3.30482245e-09 -1.14508572e-09]
[ 1.35168080e-09 -1.14508572e-09 3.30482245e-09]
[-1.35168080e-09 1.14508572e-09 3.30482245e-09]
[ 1.35168080e-09 1.14508572e-09 -3.30482245e-09]
[-1.35168080e-09 -1.14508572e-09 -3.30482245e-09]
[-1.14508572e-09 3.30482245e-09 1.35168080e-09]
[ 1.14508572e-09 3.30482245e-09 -1.35168080e-09]
[ 1.14508572e-09 -3.30482245e-09 1.35168080e-09]
[-1.14508572e-09 -3.30482245e-09 -1.35168080e-09]
[ 3.30482245e-09 1.35168080e-09 -1.14508572e-09]
[ 3.30482245e-09 -1.35168080e-09 1.14508572e-09]
[-3.30482245e-09 1.35168080e-09 1.14508572e-09]
[-3.30482245e-09 -1.35168080e-09 -1.14508572e-09]
[-1.14508572e-09 1.35168080e-09 3.30482245e-09]
[ 1.14508572e-09 -1.35168080e-09 3.30482245e-09]
[ 1.14508572e-09 1.35168080e-09 -3.30482245e-09]
[-1.14508572e-09 -1.35168080e-09 -3.30482245e-09]
[ 3.30482245e-09 -1.14508572e-09 1.35168080e-09]
[ 3.30482245e-09 1.14508572e-09 -1.35168080e-09]
[-3.30482245e-09 1.14508572e-09 1.35168080e-09]
[-3.30482245e-09 -1.14508572e-09 -1.35168080e-09]
[ 1.35168080e-09 3.30482245e-09 -1.14508572e-09]
[-1.35168080e-09 3.30482245e-09 1.14508572e-09]
[ 1.35168080e-09 -3.30482245e-09 1.14508572e-09]
[-1.35168080e-09 -3.30482245e-09 -1.14508572e-09]
[ 1.35168080e-09 -1.14508572e-09 3.30482245e-09]
[-1.35168080e-09 1.14508572e-09 3.30482245e-09]
[ 1.35168080e-09 1.14508572e-09 -3.30482245e-09]
[-1.35168080e-09 -1.14508572e-09 -3.30482245e-09]
[-1.14508572e-09 3.30482245e-09 1.35168080e-09]
[ 1.14508572e-09 3.30482245e-09 -1.35168080e-09]
[ 1.14508572e-09 -3.30482245e-09 1.35168080e-09]
[-1.14508572e-09 -3.30482245e-09 -1.35168080e-09]
[ 3.30482245e-09 1.35168080e-09 -1.14508572e-09]
[ 3.30482245e-09 -1.35168080e-09 1.14508572e-09]
[-3.30482245e-09 1.35168080e-09 1.14508572e-09]
[-3.30482245e-09 -1.35168080e-09 -1.14508572e-09]
[-2.35541241e-09 -2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 -2.35541241e-09 2.35541241e-09]
[-2.35541241e-09 2.35541241e-09 2.35541241e-09]
[-2.35541241e-09 -2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 2.35541241e-09 -2.35541241e-09]
[-2.35541241e-09 2.35541241e-09 2.35541241e-09]
[ 2.35541241e-09 -2.35541241e-09 2.35541241e-09]
[-2.35541241e-09 -2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 -2.35541241e-09 2.35541241e-09]
[-2.35541241e-09 2.35541241e-09 2.35541241e-09]
[-2.35541241e-09 -2.35541241e-09 -2.35541241e-09]
[ 2.35541241e-09 2.35541241e-09 -2.35541241e-09]
[-2.35541241e-09 2.35541241e-09 2.35541241e-09]
[ 2.35541241e-09 -2.35541241e-09 2.35541241e-09]]
stress = [-5.24424390e-11 -5.24424390e-11 -5.24424390e-11 3.54557020e-28
-2.42922207e-35 8.54037153e-52]
energy per atom = -1.6771746367767353
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0