# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-V # implementation = 2017--Kim-J-S--Pt-V--LAMMPS--ipr1 # composition = Pt2V # 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 8.337074655e+02 0.86 7.801038749e+02 0.88 7.297357136e+02 0.90 6.824168081e+02 0.92 6.379712554e+02 0.94 5.962328788e+02 0.96 5.570447119e+02 0.98 5.202585084e+02 1.00 4.857342772e+02 1.02 4.533398412e+02 1.04 4.229504188e+02 1.06 3.944482264e+02 1.08 3.677221020e+02 1.10 3.426671480e+02 1.12 3.191843922e+02 1.14 2.971804670e+02 1.16 2.765673048e+02 1.18 2.572618489e+02 1.20 2.391857809e+02 1.22 2.222652607e+02 1.24 2.064306813e+02 1.26 1.916164359e+02 1.28 1.777606978e+02 1.30 1.648052113e+02 1.32 1.526950944e+02 1.34 1.413786510e+02 1.36 1.308071943e+02 1.38 1.209348789e+02 1.40 1.117185417e+02 1.42 1.031175519e+02 1.44 9.509366860e+01 1.46 8.761090650e+01 1.48 8.063540846e+01 1.50 7.413532509e+01 1.52 6.808070100e+01 1.54 6.244336703e+01 1.56 5.719683850e+01 1.58 5.231621897e+01 1.60 4.777810928e+01 1.62 4.356052153e+01 1.64 3.964279790e+01 1.66 3.600553383e+01 1.68 3.263050554e+01 1.70 2.950060153e+01 1.72 2.659975786e+01 1.74 2.391289707e+01 1.76 2.142587050e+01 1.78 1.912540387e+01 1.80 1.699904581e+01 1.82 1.503511941e+01 1.84 1.322267645e+01 1.86 1.155145415e+01 1.88 1.001183453e+01 1.90 8.594805879e+00 1.92 7.291926600e+00 1.94 6.095291003e+00 1.96 4.997497104e+00 1.98 3.991616259e+00 2.00 3.071164552e+00 2.02 2.230075829e+00 2.04 1.462676295e+00 2.06 7.636605826e-01 2.08 1.280692176e-01 2.10 -4.487326046e-01 2.12 -9.710749991e-01 2.14 -1.443002197e+00 2.16 -1.868290247e+00 2.18 -2.250463667e+00 2.20 -2.592811110e+00 2.22 -2.898400102e+00 2.24 -3.170090897e+00 2.26 -3.410549499e+00 2.28 -3.622259907e+00 2.30 -3.807535617e+00 2.32 -3.968530430e+00 2.34 -4.107248592e+00 2.36 -4.225554330e+00 2.38 -4.325180779e+00 2.40 -4.407738379e+00 2.42 -4.474722733e+00 2.44 -4.527521976e+00 2.46 -4.567423682e+00 2.48 -4.595621330e+00 2.50 -4.613220346e+00 2.52 -4.621243765e+00 2.54 -4.620637511e+00 2.56 -4.612275331e+00 2.58 -4.596963392e+00 2.60 -4.575444567e+00 2.62 -4.548402423e+00 2.64 -4.516464919e+00 2.66 -4.480207853e+00 2.68 -4.440158044e+00 2.70 -4.396796286e+00 2.72 -4.350560088e+00 2.74 -4.301847631e+00 2.76 -4.251084223e+00 2.78 -4.198736768e+00 2.80 -4.145218218e+00 2.82 -4.090884781e+00 2.84 -4.036040620e+00 2.86 -3.980942259e+00 2.88 -3.925802779e+00 2.90 -3.870795834e+00 2.92 -3.816059573e+00 2.94 -3.761700492e+00 2.96 -3.707797262e+00 2.98 -3.654404565e+00 3.00 -3.601556915e+00 3.02 -3.549272464e+00 3.04 -3.497556722e+00 3.06 -3.446406138e+00 3.08 -3.395811428e+00 3.10 -3.345760580e+00 3.12 -3.296241407e+00 3.14 -3.247243595e+00 3.16 -3.198760172e+00 3.18 -3.150788390e+00 3.20 -3.103330028e+00 3.22 -3.056391193e+00 3.24 -3.009981688e+00 3.26 -2.964114091e+00 3.28 -2.918802640e+00 3.30 -2.874062076e+00 3.32 -2.829906538e+00 3.34 -2.786348608e+00 3.36 -2.743398560e+00 3.38 -2.701063849e+00 3.40 -2.659348847e+00 3.42 -2.618254794e+00 3.44 -2.577779944e+00 3.46 -2.537919844e+00 3.48 -2.498667709e+00 3.50 -2.460014841e+00 3.52 -2.421951051e+00 3.54 -2.384465057e+00 3.56 -2.347544839e+00 3.58 -2.311177939e+00 3.60 -2.275351704e+00 3.62 -2.240053478e+00 3.64 -2.205270748e+00 3.66 -2.170991251e+00 3.68 -2.137203056e+00 3.70 -2.103894617e+00 3.72 -2.071054813e+00 3.74 -2.038672977e+00 3.76 -2.006738915e+00 3.78 -1.975242910e+00 3.80 -1.944175734e+00 3.82 -1.913528644e+00 3.84 -1.883293374e+00 3.86 -1.853462134e+00 3.88 -1.824027594e+00 3.90 -1.794982874e+00 3.92 -1.766321524e+00 3.94 -1.738037513e+00 3.96 -1.710125205e+00 3.98 -1.682579344e+00 4.00 -1.655395032e+00 4.02 -1.628567706e+00 4.04 -1.602093122e+00 4.06 -1.575967327e+00 4.08 -1.550186645e+00 4.10 -1.524747649e+00 4.12 -1.499647142e+00 4.14 -1.474882139e+00 4.16 -1.450449841e+00 4.18 -1.426347619e+00 4.20 -1.402572994e+00 4.22 -1.379123614e+00 4.24 -1.355997239e+00 4.26 -1.333191721e+00 4.28 -1.310704989e+00 4.30 -1.288535027e+00 4.32 -1.266679861e+00 4.34 -1.245137545e+00 4.36 -1.223906141e+00 4.38 -1.202983705e+00 4.40 -1.182368276e+00 4.42 -1.158796767e+00 4.44 -1.091090113e+00 4.46 -8.781528646e-01 4.48 -4.314173159e-01 4.50 -1.600406298e-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