# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ni-Mn # implementation = 2025--Sharifi-H--Fe-Ni-Mn--LAMMPS--ipr1 # composition = Fe2MnNi # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2025-07-01 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 6.157753638e+02 6.157753638e+02 1.00 5.596111211e+02 5.596111211e+02 1.02 5.078741949e+02 5.078741949e+02 1.04 4.604089022e+02 4.604089022e+02 1.06 4.170075745e+02 4.170075745e+02 1.08 3.774309089e+02 3.774309089e+02 1.10 3.414229884e+02 3.414229884e+02 1.12 3.087222052e+02 3.087222052e+02 1.14 2.790690621e+02 2.790690621e+02 1.16 2.522116044e+02 2.522116044e+02 1.18 2.279090537e+02 2.279090537e+02 1.20 2.059340981e+02 2.059340981e+02 1.22 1.860741841e+02 1.860741841e+02 1.24 1.681320739e+02 1.681320739e+02 1.26 1.519258742e+02 1.519258742e+02 1.28 1.372886926e+02 1.372886926e+02 1.30 1.240680428e+02 1.240680428e+02 1.32 1.121250850e+02 1.121250850e+02 1.34 1.013337687e+02 1.013337687e+02 1.36 9.157993287e+01 9.157993287e+01 1.38 8.276039220e+01 8.276039220e+01 1.40 7.478203665e+01 7.478203665e+01 1.42 6.756096280e+01 6.756096280e+01 1.44 6.102165055e+01 6.102165055e+01 1.46 5.509618928e+01 5.509618928e+01 1.48 4.972355677e+01 4.972355677e+01 1.50 4.484895312e+01 4.484895312e+01 1.52 4.042319075e+01 4.042319075e+01 1.54 3.640213842e+01 3.640213842e+01 1.56 3.274621084e+01 3.274621084e+01 1.58 2.941990629e+01 2.941990629e+01 1.60 2.639139035e+01 2.639139035e+01 1.62 2.363212205e+01 2.363212205e+01 1.64 2.111651594e+01 2.111651594e+01 1.66 1.882163632e+01 1.882163632e+01 1.68 1.672692463e+01 1.672692463e+01 1.70 1.481395455e+01 1.481395455e+01 1.72 1.306620665e+01 1.306620665e+01 1.74 1.146882496e+01 1.146882496e+01 1.76 1.000841132e+01 1.000841132e+01 1.78 8.672881369e+00 8.672881369e+00 1.80 7.451337478e+00 7.451337478e+00 1.82 6.333957275e+00 6.333957275e+00 1.84 5.311890521e+00 5.311890521e+00 1.86 4.377164085e+00 4.377164085e+00 1.88 3.522595743e+00 3.522595743e+00 1.90 2.741718775e+00 2.741718775e+00 1.92 2.028707682e+00 2.028707682e+00 1.94 1.378290561e+00 1.378290561e+00 1.96 7.856442304e-01 7.856442304e-01 1.98 2.463180782e-01 2.463180782e-01 2.00 -2.437982174e-01 -2.437982174e-01 2.02 -6.885013968e-01 -6.885013968e-01 2.04 -1.091299180e+00 -1.091299180e+00 2.06 -1.455432820e+00 -1.455432820e+00 2.08 -1.783897833e+00 -1.783897833e+00 2.10 -2.079463083e+00 -2.079463083e+00 2.12 -2.344688309e+00 -2.344688309e+00 2.14 -2.581940010e+00 -2.581940010e+00 2.16 -2.793405396e+00 -2.793405396e+00 2.18 -2.981107176e+00 -2.981107176e+00 2.20 -3.146916547e+00 -3.146916547e+00 2.22 -3.292564734e+00 -3.292564734e+00 2.24 -3.419653627e+00 -3.419653627e+00 2.26 -3.529665581e+00 -3.529665581e+00 2.28 -3.623972445e+00 -3.623972445e+00 2.30 -3.703843884e+00 -3.703843884e+00 2.32 -3.770455059e+00 -3.770455059e+00 2.34 -3.824893693e+00 -3.824893693e+00 2.36 -3.868166606e+00 -3.868166606e+00 2.38 -3.901205738e+00 -3.901205738e+00 2.40 -3.924873718e+00 -3.924873718e+00 2.42 -3.939970768e+00 -3.939970768e+00 2.44 -3.947242631e+00 -3.947242631e+00 2.46 -3.947379728e+00 -3.947379728e+00 2.48 -3.941020227e+00 -3.941020227e+00 2.50 -3.928754005e+00 -3.928754005e+00 2.52 -3.911126290e+00 -3.911126290e+00 2.54 -3.888641038e+00 -3.888641038e+00 2.56 -3.861764026e+00 -3.861764026e+00 2.58 -3.830934644e+00 -3.830934644e+00 2.60 -3.796629418e+00 -3.796629418e+00 2.62 -3.759096131e+00 -3.759096131e+00 2.64 -3.718640885e+00 -3.718640885e+00 2.66 -3.675642374e+00 -3.675642374e+00 2.68 -3.630390036e+00 -3.630390036e+00 2.70 -3.583151001e+00 -3.583151001e+00 2.72 -3.534171721e+00 -3.534171721e+00 2.74 -3.483679481e+00 -3.483679481e+00 2.76 -3.431883801e+00 -3.431883801e+00 2.78 -3.378977729e+00 -3.378977729e+00 2.80 -3.325139046e+00 -3.325139046e+00 2.82 -3.270531377e+00 -3.270531377e+00 2.84 -3.215305218e+00 -3.215305218e+00 2.86 -3.159598894e+00 -3.159598894e+00 2.88 -3.103539440e+00 -3.103539440e+00 2.90 -3.047243422e+00 -3.047243422e+00 2.92 -2.990817690e+00 -2.990817690e+00 2.94 -2.934360089e+00 -2.934360089e+00 2.96 -2.877960106e+00 -2.877960106e+00 2.98 -2.821699476e+00 -2.821699476e+00 3.00 -2.765652744e+00 -2.765652744e+00 3.02 -2.709887784e+00 -2.709887784e+00 3.04 -2.654466284e+00 -2.654466284e+00 3.06 -2.599444192e+00 -2.599444192e+00 3.08 -2.544872135e+00 -2.544872135e+00 3.10 -2.490795805e+00 -2.490795805e+00 3.12 -2.437256318e+00 -2.437256318e+00 3.14 -2.384290549e+00 -2.384290549e+00 3.16 -2.331931441e+00 -2.331931441e+00 3.18 -2.280208295e+00 -2.280208295e+00 3.20 -2.229147037e+00 -2.229147037e+00 3.22 -2.178770471e+00 -2.178770471e+00 3.24 -2.129098505e+00 -2.129098505e+00 3.26 -2.080148372e+00 -2.080148372e+00 3.28 -2.031934830e+00 -2.031934830e+00 3.30 -1.984470348e+00 -1.984470348e+00 3.32 -1.937765282e+00 -1.937765282e+00 3.34 -1.891828032e+00 -1.891828032e+00 3.36 -1.846665201e+00 -1.846665201e+00 3.38 -1.802281728e+00 -1.802281728e+00 3.40 -1.758681024e+00 -1.758681024e+00 3.42 -1.715865090e+00 -1.715865090e+00 3.44 -1.673834634e+00 -1.673834634e+00 3.46 -1.632589172e+00 -1.632589172e+00 3.48 -1.592127131e+00 -1.592127131e+00 3.50 -1.552445940e+00 -1.552445940e+00 3.52 -1.513542109e+00 -1.513542109e+00 3.54 -1.475411320e+00 -1.475411320e+00 3.56 -1.438048488e+00 -1.438048488e+00 3.58 -1.401447841e+00 -1.401447841e+00 3.60 -1.365602976e+00 -1.365602976e+00 3.62 -1.330506923e+00 -1.330506923e+00 3.64 -1.296152200e+00 -1.296152200e+00 3.66 -1.262530861e+00 -1.262530861e+00 3.68 -1.229634549e+00 -1.229634549e+00 3.70 -1.197454539e+00 -1.197454539e+00 3.72 -1.165981777e+00 -1.165981777e+00 3.74 -1.135206921e+00 -1.135206921e+00 3.76 -1.105120376e+00 -1.105120376e+00 3.78 -1.075712328e+00 -1.075712328e+00 3.80 -1.046972774e+00 -1.046972774e+00 3.82 -1.018891549e+00 -1.018891549e+00 3.84 -9.914583556e-01 -9.914583556e-01 3.86 -9.646627881e-01 -9.646627881e-01 3.88 -9.384943528e-01 -9.384943528e-01 3.90 -9.129424910e-01 -9.129424910e-01 3.92 -8.879965980e-01 -8.879965980e-01 3.94 -8.636460408e-01 -8.636460408e-01 3.96 -8.398801751e-01 -8.398801751e-01 3.98 -8.166883601e-01 -8.166883601e-01 4.00 -7.940599728e-01 -7.940599728e-01 4.02 -7.719844211e-01 -7.719844211e-01 4.04 -7.504511553e-01 -7.504511553e-01 4.06 -7.294496792e-01 -7.294496792e-01 4.08 -7.089695599e-01 -7.089695599e-01 4.10 -6.890004374e-01 -6.890004374e-01 4.12 -6.695320320e-01 -6.695320320e-01 4.14 -6.505541529e-01 -6.505541529e-01 4.16 -6.320567043e-01 -6.320567043e-01 4.18 -6.140296918e-01 -6.140296918e-01 4.20 -5.964632282e-01 -5.964632282e-01 4.22 -5.793475382e-01 -5.793475382e-01 4.24 -5.626729634e-01 -5.626729634e-01 4.26 -5.463343872e-01 -5.463343872e-01 4.28 -5.283361395e-01 -5.283361395e-01 4.30 -5.008575035e-01 -5.008575035e-01 4.32 -4.414409903e-01 -4.414409903e-01 4.34 -3.992866894e-01 -3.992866894e-01 4.36 -3.867719875e-01 -3.867719875e-01 4.38 -3.745992355e-01 -3.745992355e-01 4.40 -3.627610186e-01 -3.627610186e-01 4.42 -3.512500023e-01 -3.512500023e-01 4.44 -3.400589348e-01 -3.400589348e-01 4.46 -3.291806487e-01 -3.291806487e-01 4.48 -3.186080633e-01 -3.186080633e-01 4.50 -3.083341856e-01 -3.083341856e-01 4.52 -2.983521124e-01 -2.983521124e-01 4.54 -2.886550317e-01 -2.886550317e-01 4.56 -2.792362237e-01 -2.792362237e-01 4.58 -2.700890626e-01 -2.700890626e-01 4.60 -2.612070173e-01 -2.612070173e-01 4.62 -2.525836528e-01 -2.525836528e-01 4.64 -2.442126311e-01 -2.442126311e-01 4.66 -2.360877121e-01 -2.360877121e-01 4.68 -2.282027545e-01 -2.282027545e-01 4.70 -2.205517164e-01 -2.205517164e-01 4.72 -2.131286564e-01 -2.131286564e-01 4.74 -2.059277337e-01 -2.059277337e-01 4.76 -1.989432090e-01 -1.989432090e-01 4.78 -1.921694449e-01 -1.921694449e-01 4.80 -1.856009060e-01 -1.856009060e-01 4.82 -1.792321597e-01 -1.792321597e-01 4.84 -1.730578761e-01 -1.730578761e-01 4.86 -1.670728281e-01 -1.670728281e-01 4.88 -1.612718917e-01 -1.612718917e-01 4.90 -1.556500456e-01 -1.556500456e-01 4.92 -1.501931445e-01 -1.501931445e-01 4.94 -1.447519198e-01 -1.447519198e-01 4.96 -1.359925719e-01 -1.359925719e-01 4.98 -9.871979662e-02 -9.871979662e-02 5.00 -2.448911474e-22 -2.450419605e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00