# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = Al2Cu # 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 4.450959662e+02 0.92 4.123008561e+02 0.94 3.833086524e+02 0.96 3.573402415e+02 0.98 3.337968055e+02 1.00 3.122193689e+02 1.02 2.922590160e+02 1.04 2.736526930e+02 1.06 2.562036914e+02 1.08 2.397660231e+02 1.10 2.242319752e+02 1.12 2.095222948e+02 1.14 1.955785120e+02 1.16 1.823569901e+02 1.18 1.698243768e+02 1.20 1.579541711e+02 1.22 1.467241784e+02 1.24 1.361146652e+02 1.26 1.261070599e+02 1.28 1.166830749e+02 1.30 1.078241493e+02 1.32 9.951113240e+01 1.34 9.172414345e+01 1.36 8.444255678e+01 1.38 7.764507395e+01 1.40 7.130984996e+01 1.42 6.541464900e+01 1.44 5.993702002e+01 1.46 5.485447664e+01 1.48 5.014467073e+01 1.50 4.578555325e+01 1.52 4.175551862e+01 1.54 3.803353026e+01 1.56 3.459922663e+01 1.58 3.143300771e+01 1.60 2.851610269e+01 1.62 2.583062006e+01 1.64 2.335958165e+01 1.66 2.108694218e+01 1.68 1.899759608e+01 1.70 1.707737348e+01 1.72 1.531302658e+01 1.74 1.369220865e+01 1.76 1.220344645e+01 1.78 1.083610777e+01 1.80 9.580365361e+00 1.82 8.427157886e+00 1.84 7.368149296e+00 1.86 6.395687143e+00 1.88 5.502760457e+00 1.90 4.682957992e+00 1.92 3.930427064e+00 1.94 3.239833399e+00 1.96 2.606321361e+00 1.98 2.025466263e+00 2.00 1.493230335e+00 2.02 1.005916322e+00 2.04 5.601122367e-01 2.06 1.526637700e-01 2.08 -2.193454320e-01 2.10 -5.586119702e-01 2.12 -8.676294285e-01 2.14 -1.148703833e+00 2.16 -1.403967921e+00 2.18 -1.635394274e+00 2.20 -1.844807471e+00 2.22 -2.033895287e+00 2.24 -2.204219025e+00 2.26 -2.357223077e+00 2.28 -2.494243736e+00 2.30 -2.616517329e+00 2.32 -2.725187756e+00 2.34 -2.821313423e+00 2.36 -2.905873669e+00 2.38 -2.979774699e+00 2.40 -3.043855061e+00 2.42 -3.098890718e+00 2.44 -3.145599732e+00 2.46 -3.184647540e+00 2.48 -3.216716898e+00 2.50 -3.242453017e+00 2.52 -3.262016743e+00 2.54 -3.276116327e+00 2.56 -3.285202732e+00 2.58 -3.289693275e+00 2.60 -3.289974131e+00 2.62 -3.286402650e+00 2.64 -3.279309497e+00 2.66 -3.269000640e+00 2.68 -3.255759175e+00 2.70 -3.239847031e+00 2.72 -3.221506536e+00 2.74 -3.200961868e+00 2.76 -3.178420404e+00 2.78 -3.154073959e+00 2.80 -3.128099936e+00 2.82 -3.100662399e+00 2.84 -3.071913048e+00 2.86 -3.041992140e+00 2.88 -3.011029327e+00 2.90 -2.979144443e+00 2.92 -2.946448220e+00 2.94 -2.913042967e+00 2.96 -2.879023179e+00 2.98 -2.844476120e+00 3.00 -2.809482348e+00 3.02 -2.774405644e+00 3.04 -2.742882586e+00 3.06 -2.716203648e+00 3.08 -2.680002251e+00 3.10 -2.643491937e+00 3.12 -2.606908417e+00 3.14 -2.570297035e+00 3.16 -2.533699494e+00 3.18 -2.497154121e+00 3.20 -2.460696113e+00 3.22 -2.424357759e+00 3.24 -2.388168657e+00 3.26 -2.352155902e+00 3.28 -2.316344271e+00 3.30 -2.280756388e+00 3.32 -2.245412879e+00 3.34 -2.210332516e+00 3.36 -2.175532350e+00 3.38 -2.141027834e+00 3.40 -2.106832938e+00 3.42 -2.072960255e+00 3.44 -2.039421097e+00 3.46 -2.006225592e+00 3.48 -1.973382763e+00 3.50 -1.940900608e+00 3.52 -1.908786176e+00 3.54 -1.877045631e+00 3.56 -1.845684318e+00 3.58 -1.814706818e+00 3.60 -1.784117006e+00 3.62 -1.753918100e+00 3.64 -1.724112708e+00 3.66 -1.694702869e+00 3.68 -1.665690101e+00 3.70 -1.637075429e+00 3.72 -1.608859429e+00 3.74 -1.581042256e+00 3.76 -1.553623675e+00 3.78 -1.526603091e+00 3.80 -1.499979575e+00 3.82 -1.473751887e+00 3.84 -1.447918502e+00 3.86 -1.422477630e+00 3.88 -1.397427237e+00 3.90 -1.372765060e+00 3.92 -1.348488632e+00 3.94 -1.324595292e+00 3.96 -1.301082202e+00 3.98 -1.277946363e+00 4.00 -1.255184629e+00 4.02 -1.232793714e+00 4.04 -1.210770213e+00 4.06 -1.189110603e+00 4.08 -1.167811262e+00 4.10 -1.146868473e+00 4.12 -1.126278437e+00 4.14 -1.106037279e+00 4.16 -1.086141057e+00 4.18 -1.066585769e+00 4.20 -1.047367361e+00 4.22 -1.028481733e+00 4.24 -1.009924747e+00 4.26 -9.916708738e-01 4.28 -9.732785693e-01 4.30 -9.505834816e-01 4.32 -8.716629612e-01 4.34 -7.628430078e-01 4.36 -7.486532137e-01 4.38 -7.347030129e-01 4.40 -7.209894086e-01 4.42 -7.075094054e-01 4.44 -6.942600106e-01 4.46 -6.812382360e-01 4.48 -6.684410986e-01 4.50 -6.558656224e-01 4.52 -6.435088393e-01 4.54 -6.313677907e-01 4.56 -6.194395279e-01 4.58 -6.077211138e-01 4.60 -5.962096239e-01 4.62 -5.849021468e-01 4.64 -5.737957855e-01 4.66 -5.628876584e-01 4.68 -5.521748999e-01 4.70 -5.416546612e-01 4.72 -5.313241113e-01 4.74 -5.211804376e-01 4.76 -5.112208468e-01 4.78 -5.014425652e-01 4.80 -4.918428398e-01 4.82 -4.824189384e-01 4.84 -4.731681508e-01 4.86 -4.640877887e-01 4.88 -4.551751867e-01 4.90 -4.464277027e-01 4.92 -4.368678377e-01 4.94 -4.141322204e-01 4.96 -3.458994597e-01 4.98 -1.898663083e-01 5.00 -3.289849506e-22 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