# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = FeMn2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 5.247951438e+02 0.92 4.826400558e+02 0.94 4.438300450e+02 0.96 4.072239473e+02 0.98 3.704785160e+02 1.00 3.345312987e+02 1.02 3.001951758e+02 1.04 2.679889137e+02 1.06 2.382101226e+02 1.08 2.109929032e+02 1.10 1.863531251e+02 1.12 1.642236388e+02 1.14 1.444814106e+02 1.16 1.269682063e+02 1.18 1.115061110e+02 1.20 9.790898395e+01 1.22 8.599071579e+01 1.24 7.557099270e+01 1.26 6.647914550e+01 1.28 5.855653873e+01 1.30 5.165786647e+01 1.32 4.565152164e+01 1.34 4.050222538e+01 1.36 3.617237481e+01 1.38 3.244275398e+01 1.40 2.916615883e+01 1.42 2.624672412e+01 1.44 2.362118021e+01 1.46 2.124654212e+01 1.48 1.909219290e+01 1.50 1.713492288e+01 1.52 1.535592111e+01 1.54 1.373902404e+01 1.56 1.226974814e+01 1.58 1.093479819e+01 1.60 9.721845703e+00 1.62 8.619449154e+00 1.64 7.617037560e+00 1.66 6.704912940e+00 1.68 5.874248796e+00 1.70 5.117074381e+00 1.72 4.426242702e+00 1.74 3.795384040e+00 1.76 3.218847505e+00 1.78 2.691637229e+00 1.80 2.209347463e+00 1.82 1.768096391e+00 1.84 1.364462661e+00 1.86 9.954264346e-01 1.88 6.583159171e-01 1.90 3.507556383e-01 1.92 7.060912437e-02 1.94 -1.840833545e-01 1.96 -4.151372469e-01 1.98 -6.242378060e-01 2.00 -8.129521117e-01 2.02 -9.827396940e-01 2.04 -1.134961839e+00 2.06 -1.270889815e+00 2.08 -1.391712121e+00 2.10 -1.498540831e+00 2.12 -1.592417239e+00 2.14 -1.674316812e+00 2.16 -1.745154423e+00 2.18 -1.805790142e+00 2.20 -1.857029540e+00 2.22 -1.899626195e+00 2.24 -1.934284800e+00 2.26 -1.961663958e+00 2.28 -1.982378756e+00 2.30 -1.997003138e+00 2.32 -2.006072112e+00 2.34 -2.010083824e+00 2.36 -2.009501521e+00 2.38 -2.004755416e+00 2.40 -1.996244488e+00 2.42 -1.984338200e+00 2.44 -1.969378165e+00 2.46 -1.951679765e+00 2.48 -1.931533711e+00 2.50 -1.909207565e+00 2.52 -1.884947205e+00 2.54 -1.858978255e+00 2.56 -1.831507459e+00 2.58 -1.802461195e+00 2.60 -1.770380108e+00 2.62 -1.738947943e+00 2.64 -1.707921765e+00 2.66 -1.676147164e+00 2.68 -1.643741615e+00 2.70 -1.610812564e+00 2.72 -1.577458309e+00 2.74 -1.543768829e+00 2.76 -1.509826535e+00 2.78 -1.475706964e+00 2.80 -1.441479402e+00 2.82 -1.407207457e+00 2.84 -1.372949573e+00 2.86 -1.338759482e+00 2.88 -1.304686619e+00 2.90 -1.270776484e+00 2.92 -1.237070959e+00 2.94 -1.203608594e+00 2.96 -1.170424848e+00 2.98 -1.137552311e+00 3.00 -1.105020883e+00 3.02 -1.072852642e+00 3.04 -1.041000359e+00 3.06 -1.009438627e+00 3.08 -9.785052822e-01 3.10 -9.480319718e-01 3.12 -9.180311774e-01 3.14 -8.885177062e-01 3.16 -8.595046014e-01 3.18 -8.310032265e-01 3.20 -8.030233478e-01 3.22 -7.755732184e-01 3.24 -7.486596626e-01 3.26 -7.222881624e-01 3.28 -6.964629435e-01 3.30 -6.711870633e-01 3.32 -6.464624969e-01 3.34 -6.222902219e-01 3.36 -5.986702991e-01 3.38 -5.756019475e-01 3.40 -5.530836135e-01 3.42 -5.311130318e-01 3.44 -5.096872771e-01 3.46 -4.888028092e-01 3.48 -4.684555092e-01 3.50 -4.486407104e-01 3.52 -4.293532250e-01 3.54 -4.105873686e-01 3.56 -3.923369849e-01 3.58 -3.745954717e-01 3.60 -3.573558098e-01 3.62 -3.406105957e-01 3.64 -3.243520765e-01 3.66 -3.085721888e-01 3.68 -2.932625986e-01 3.70 -2.784147424e-01 3.72 -2.640198676e-01 3.74 -2.500690713e-01 3.76 -2.365533374e-01 3.78 -2.234635693e-01 3.80 -2.107906207e-01 3.82 -1.985253219e-01 3.84 -1.866585027e-01 3.86 -1.751810130e-01 3.88 -1.640837398e-01 3.90 -1.533576223e-01 3.92 -1.429936651e-01 3.94 -1.329829494e-01 3.96 -1.233166434e-01 3.98 -1.139860108e-01 4.00 -1.049824192e-01 4.02 -9.629734692e-02 4.04 -8.792238917e-02 4.06 -7.984926363e-02 4.08 -7.206981523e-02 4.10 -6.457602032e-02 4.12 -5.735999021e-02 4.14 -5.041397427e-02 4.16 -4.373036242e-02 4.18 -3.730168719e-02 4.20 -3.112062538e-02 4.22 -2.517999925e-02 4.24 -1.947277745e-02 4.26 -1.398794503e-02 4.28 -8.638573808e-03 4.30 -3.217724729e-03 4.32 2.292191815e-03 4.34 7.067405942e-03 4.36 1.144603188e-02 4.38 1.563980533e-02 4.40 1.965442703e-02 4.42 2.349546288e-02 4.44 2.716834516e-02 4.46 3.067837387e-02 4.48 3.403071821e-02 4.50 3.723041816e-02 4.52 4.028238614e-02 4.54 4.319140880e-02 4.56 4.596214883e-02 4.58 4.859914688e-02 4.60 5.110682354e-02 4.62 5.348948133e-02 4.64 5.575130673e-02 4.66 5.789637234e-02 4.68 5.992863893e-02 4.70 6.185195760e-02 4.72 6.367007193e-02 4.74 6.538662015e-02 4.76 6.700513733e-02 4.78 6.852905749e-02 4.80 6.996171584e-02 4.82 7.130635092e-02 4.84 7.256610673e-02 4.86 7.374403491e-02 4.88 7.484309685e-02 4.90 7.586616580e-02 4.92 7.657016065e-02 4.94 7.376465311e-02 4.96 5.946195609e-02 4.98 2.760168810e-02 5.00 -7.831966356e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00