# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Pb # implementation = 2018--Jang-H-S--Mg-Pb--LAMMPS--ipr1 # composition = Mg2Pb # 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 2022-05-24 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.622479001e+02 1.06 1.542802610e+02 1.08 1.466731217e+02 1.10 1.394109816e+02 1.12 1.324789823e+02 1.14 1.258628810e+02 1.16 1.195490266e+02 1.18 1.135243356e+02 1.20 1.077762692e+02 1.22 1.022928113e+02 1.24 9.706244788e+01 1.26 9.207414601e+01 1.28 8.731733499e+01 1.30 8.278188730e+01 1.32 7.845810077e+01 1.34 7.433668122e+01 1.36 7.040872594e+01 1.38 6.666570769e+01 1.40 6.309945944e+01 1.42 5.970215965e+01 1.44 5.646631811e+01 1.46 5.338476244e+01 1.48 5.045062503e+01 1.50 4.765733053e+01 1.52 4.499858383e+01 1.54 4.246835856e+01 1.56 4.006088602e+01 1.58 3.777064448e+01 1.60 3.559234909e+01 1.62 3.352094196e+01 1.64 3.155158286e+01 1.66 2.967964014e+01 1.68 2.790068207e+01 1.70 2.621046853e+01 1.72 2.460494306e+01 1.74 2.308022513e+01 1.76 2.163260290e+01 1.78 2.025852605e+01 1.80 1.895459911e+01 1.82 1.771757492e+01 1.84 1.654434840e+01 1.86 1.543195061e+01 1.88 1.437754299e+01 1.90 1.337841187e+01 1.92 1.243196321e+01 1.94 1.153571752e+01 1.96 1.068730502e+01 1.98 9.884460997e+00 2.00 9.125021327e+00 2.02 8.406918211e+00 2.04 7.728176067e+00 2.06 7.086907597e+00 2.08 6.481310017e+00 2.10 5.909661442e+00 2.12 5.370317420e+00 2.14 4.861707606e+00 2.16 4.382332585e+00 2.18 3.930760810e+00 2.20 3.505625686e+00 2.22 3.105622755e+00 2.24 2.729507019e+00 2.26 2.376090356e+00 2.28 2.044239059e+00 2.30 1.732871466e+00 2.32 1.440955699e+00 2.34 1.167507487e+00 2.36 9.115880940e-01 2.38 6.723023207e-01 2.40 4.487965992e-01 2.42 2.402571629e-01 2.44 4.590829762e-02 2.46 -1.349893377e-01 2.48 -3.031403148e-01 2.50 -4.592159766e-01 2.52 -6.038559076e-01 2.54 -7.376693468e-01 2.56 -8.612365359e-01 2.58 -9.751100143e-01 2.60 -1.079815855e+00 2.62 -1.175854853e+00 2.64 -1.263703653e+00 2.66 -1.343815846e+00 2.68 -1.416622998e+00 2.70 -1.482535652e+00 2.72 -1.541944277e+00 2.74 -1.595220182e+00 2.76 -1.642716384e+00 2.78 -1.684768448e+00 2.80 -1.721695281e+00 2.82 -1.753799899e+00 2.84 -1.781370157e+00 2.86 -1.804679449e+00 2.88 -1.823987378e+00 2.90 -1.839540396e+00 2.92 -1.851572417e+00 2.94 -1.860305401e+00 2.96 -1.865951944e+00 2.98 -1.868855083e+00 3.00 -1.869361102e+00 3.02 -1.866880273e+00 3.04 -1.862049682e+00 3.06 -1.855030541e+00 3.08 -1.845975560e+00 3.10 -1.835029355e+00 3.12 -1.822328847e+00 3.14 -1.808003631e+00 3.16 -1.792176340e+00 3.18 -1.774962987e+00 3.20 -1.756473296e+00 3.22 -1.736811012e+00 3.24 -1.716074210e+00 3.26 -1.694355572e+00 3.28 -1.671742670e+00 3.30 -1.648318227e+00 3.32 -1.624160366e+00 3.34 -1.599342853e+00 3.36 -1.573935326e+00 3.38 -1.548003511e+00 3.40 -1.521609438e+00 3.42 -1.494811632e+00 3.44 -1.467665312e+00 3.46 -1.440222571e+00 3.48 -1.412532543e+00 3.50 -1.384641578e+00 3.52 -1.356593391e+00 3.54 -1.328429218e+00 3.56 -1.300187952e+00 3.58 -1.271906282e+00 3.60 -1.243618819e+00 3.62 -1.215358216e+00 3.64 -1.187155282e+00 3.66 -1.159039091e+00 3.68 -1.131037082e+00 3.70 -1.103175151e+00 3.72 -1.075477743e+00 3.74 -1.047967932e+00 3.76 -1.020667497e+00 3.78 -9.935969949e-01 3.80 -9.667758224e-01 3.82 -9.402222775e-01 3.84 -9.139536126e-01 3.86 -8.879860838e-01 3.88 -8.623349943e-01 3.90 -8.370147339e-01 3.92 -8.120388136e-01 3.94 -7.874198955e-01 3.96 -7.631698191e-01 3.98 -7.392996236e-01 4.00 -7.158195672e-01 4.02 -6.927391421e-01 4.04 -6.700670878e-01 4.06 -6.478114014e-01 4.08 -6.259793457e-01 4.10 -6.045774560e-01 4.12 -5.836115448e-01 4.14 -5.630867062e-01 4.16 -5.430073196e-01 4.18 -5.233770526e-01 4.20 -5.041988650e-01 4.22 -4.854750122e-01 4.24 -4.672070506e-01 4.26 -4.493958431e-01 4.28 -4.320415669e-01 4.30 -4.151437223e-01 4.32 -3.987011433e-01 4.34 -3.827120113e-01 4.36 -3.671738696e-01 4.38 -3.520836408e-01 4.40 -3.374376466e-01 4.42 -3.232316295e-01 4.44 -3.094607768e-01 4.46 -2.961197470e-01 4.48 -2.832026976e-01 4.50 -2.707033155e-01 4.52 -2.586148483e-01 4.54 -2.469301374e-01 4.56 -2.356416523e-01 4.58 -2.247415255e-01 4.60 -2.142215884e-01 4.62 -2.040734073e-01 4.64 -1.942883197e-01 4.66 -1.848574703e-01 4.68 -1.757718466e-01 4.70 -1.670223135e-01 4.72 -1.585996479e-01 4.74 -1.504945710e-01 4.76 -1.426977798e-01 4.78 -1.351999777e-01 4.80 -1.279919020e-01 4.82 -1.210643511e-01 4.84 -1.144082089e-01 4.86 -1.080144675e-01 4.88 -1.018742481e-01 4.90 -9.597881980e-02 4.92 -9.031961587e-02 4.94 -8.488824890e-02 4.96 -7.967652331e-02 4.98 -7.467644615e-02 5.00 -6.988023610e-02 5.02 -6.528033061e-02 5.04 -6.086939144e-02 5.06 -5.664030855e-02 5.08 -5.258620256e-02 5.10 -4.870042584e-02 5.12 -4.498852977e-02 5.14 -4.234765592e-02 5.16 -4.612904384e-02 5.18 -6.387255415e-02 5.20 -7.526079078e-02 5.22 -7.251170410e-02 5.24 -6.984868198e-02 5.26 -6.726934717e-02 5.28 -6.477137734e-02 5.30 -6.235250428e-02 5.32 -6.001051310e-02 5.34 -5.774324141e-02 5.36 -5.554857847e-02 5.38 -5.342446438e-02 5.40 -5.136888923e-02 5.42 -4.937989220e-02 5.44 -4.745556077e-02 5.46 -4.559402981e-02 5.48 -4.379348074e-02 5.50 -4.205214064e-02 5.52 -4.036828144e-02 5.54 -3.874021902e-02 5.56 -3.716631233e-02 5.58 -3.564496261e-02 5.60 -3.417461247e-02 5.62 -3.275374508e-02 5.64 -3.138088333e-02 5.66 -3.005458900e-02 5.68 -2.877346191e-02 5.70 -2.753613915e-02 5.72 -2.634129423e-02 5.74 -2.518763630e-02 5.76 -2.407390939e-02 5.78 -2.299889156e-02 5.80 -2.196139420e-02 5.82 -2.096026123e-02 5.84 -1.999436836e-02 5.86 -1.906262237e-02 5.88 -1.816396035e-02 5.90 -1.729734901e-02 5.92 -1.653847174e-02 5.94 -1.683143322e-02 5.96 -1.955141318e-02 5.98 -1.917995070e-02 6.00 -9.815250905e-23