# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Cu # implementation = 2018--Jeong-G-U--Pd-Cu--LAMMPS--ipr1 # composition = Cu2Pd # 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 3.273665121e+02 0.86 3.079075709e+02 0.88 2.894491982e+02 0.90 2.719492224e+02 0.92 2.553665317e+02 0.94 2.396611182e+02 0.96 2.247941112e+02 0.98 2.107278028e+02 1.00 1.974256652e+02 1.02 1.848523604e+02 1.04 1.729737447e+02 1.06 1.617568673e+02 1.08 1.511699634e+02 1.10 1.411824446e+02 1.12 1.317648845e+02 1.14 1.228890014e+02 1.16 1.145276384e+02 1.18 1.066547415e+02 1.20 9.924533545e+01 1.22 9.227549794e+01 1.24 8.572233283e+01 1.26 7.956394211e+01 1.28 7.377939725e+01 1.30 6.834870985e+01 1.32 6.325280201e+01 1.34 5.847347645e+01 1.36 5.399338657e+01 1.38 4.979600660e+01 1.40 4.586560195e+01 1.42 4.218719976e+01 1.44 3.874655998e+01 1.46 3.553014672e+01 1.48 3.252510029e+01 1.50 2.971920963e+01 1.52 2.710088550e+01 1.54 2.465913424e+01 1.56 2.238353225e+01 1.58 2.026420110e+01 1.60 1.829178348e+01 1.62 1.645741976e+01 1.64 1.475272539e+01 1.66 1.316976900e+01 1.68 1.170105123e+01 1.70 1.033948434e+01 1.72 9.078372579e+00 1.74 7.911393196e+00 1.76 6.832578277e+00 1.78 5.836297231e+00 1.80 4.917239983e+00 1.82 4.070400866e+00 1.84 3.291063165e+00 1.86 2.574784315e+00 1.88 1.917381743e+00 1.90 1.314919312e+00 1.92 7.636943742e-01 1.94 2.602253998e-01 1.96 -1.987598297e-01 1.98 -6.163354886e-01 2.00 -9.953884463e-01 2.02 -1.338628501e+00 2.04 -1.648598129e+00 2.06 -1.927681757e+00 2.08 -2.178114593e+00 2.10 -2.401991012e+00 2.12 -2.601272534e+00 2.14 -2.777795397e+00 2.16 -2.933277751e+00 2.18 -3.069326475e+00 2.20 -3.187443659e+00 2.22 -3.289032731e+00 2.24 -3.375404280e+00 2.26 -3.447781557e+00 2.28 -3.507305696e+00 2.30 -3.555040643e+00 2.32 -3.591977830e+00 2.34 -3.619040584e+00 2.36 -3.637088305e+00 2.38 -3.646920402e+00 2.40 -3.649280019e+00 2.42 -3.644857549e+00 2.44 -3.634293948e+00 2.46 -3.618183864e+00 2.48 -3.597078584e+00 2.50 -3.571488817e+00 2.52 -3.541887307e+00 2.54 -3.508711301e+00 2.56 -3.472364870e+00 2.58 -3.433221091e+00 2.60 -3.391624104e+00 2.62 -3.347891038e+00 2.64 -3.302313830e+00 2.66 -3.255160925e+00 2.68 -3.206678882e+00 2.70 -3.157093873e+00 2.72 -3.106613090e+00 2.74 -3.055426070e+00 2.76 -3.003705937e+00 2.78 -2.951610563e+00 2.80 -2.899283640e+00 2.82 -2.846855714e+00 2.84 -2.794445132e+00 2.86 -2.742158932e+00 2.88 -2.690093676e+00 2.90 -2.638336226e+00 2.92 -2.586964471e+00 2.94 -2.536048005e+00 2.96 -2.485648757e+00 2.98 -2.435821582e+00 3.00 -2.386614807e+00 3.02 -2.338070746e+00 3.04 -2.290226170e+00 3.06 -2.243112751e+00 3.08 -2.196757471e+00 3.10 -2.151183007e+00 3.12 -2.106408078e+00 3.14 -2.062447773e+00 3.16 -2.019313859e+00 3.18 -1.977015054e+00 3.20 -1.935557290e+00 3.22 -1.894943950e+00 3.24 -1.855176084e+00 3.26 -1.816252618e+00 3.28 -1.778170533e+00 3.30 -1.740925041e+00 3.32 -1.704509736e+00 3.34 -1.668916737e+00 3.36 -1.634136822e+00 3.38 -1.600159545e+00 3.40 -1.566973341e+00 3.42 -1.534565628e+00 3.44 -1.502922897e+00 3.46 -1.472030788e+00 3.48 -1.441874170e+00 3.50 -1.412437208e+00 3.52 -1.383703419e+00 3.54 -1.355655737e+00 3.56 -1.328276559e+00 3.58 -1.301547802e+00 3.60 -1.275450943e+00 3.62 -1.249967072e+00 3.64 -1.225076933e+00 3.66 -1.200760973e+00 3.68 -1.176999390e+00 3.70 -1.153772179e+00 3.72 -1.131059190e+00 3.74 -1.108840181e+00 3.76 -1.087094881e+00 3.78 -1.065803057e+00 3.80 -1.044944587e+00 3.82 -1.024479381e+00 3.84 -1.002582243e+00 3.86 -9.698320743e-01 3.88 -9.036774975e-01 3.90 -8.296013294e-01 3.92 -8.099930579e-01 3.94 -7.907448406e-01 3.96 -7.718589495e-01 3.98 -7.533369329e-01 4.00 -7.351795613e-01 4.02 -7.173868028e-01 4.04 -6.999578268e-01 4.06 -6.828910289e-01 4.08 -6.661840768e-01 4.10 -6.498339695e-01 4.12 -6.338371068e-01 4.14 -6.181893650e-01 4.16 -6.028861744e-01 4.18 -5.879225955e-01 4.20 -5.732933923e-01 4.22 -5.589930987e-01 4.24 -5.450160790e-01 4.26 -5.313565802e-01 4.28 -5.180087765e-01 4.30 -5.049668068e-01 4.32 -4.922248043e-01 4.34 -4.797769207e-01 4.36 -4.676173446e-01 4.38 -4.557403155e-01 4.40 -4.441401343e-01 4.42 -4.317934512e-01 4.44 -4.058894307e-01 4.46 -3.338591188e-01 4.48 -1.775976063e-01 4.50 -1.285046307e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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