# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Al # implementation = 2017--Kim-J-S--Pt-Al--LAMMPS--ipr1 # composition = Al2Pt # 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 4.427909354e+02 1.06 4.129222714e+02 1.08 3.849549742e+02 1.10 3.587707877e+02 1.12 3.342588366e+02 1.14 3.113151503e+02 1.16 2.898422196e+02 1.18 2.697485835e+02 1.20 2.509484444e+02 1.22 2.333613087e+02 1.24 2.169116521e+02 1.26 2.015286062e+02 1.28 1.871456671e+02 1.30 1.737004219e+02 1.32 1.611342942e+02 1.34 1.493923054e+02 1.36 1.384228520e+02 1.38 1.281774967e+02 1.40 1.186107734e+02 1.42 1.096800044e+02 1.44 1.013451293e+02 1.46 9.356854467e+01 1.48 8.631495365e+01 1.50 7.955122541e+01 1.52 7.324626298e+01 1.54 6.737087951e+01 1.56 6.189768214e+01 1.58 5.680096303e+01 1.60 5.205659720e+01 1.62 4.764194648e+01 1.64 4.353576948e+01 1.66 3.971813701e+01 1.68 3.617035261e+01 1.70 3.287487796e+01 1.72 2.981526281e+01 1.74 2.697607909e+01 1.76 2.434285907e+01 1.78 2.190203722e+01 1.80 1.964089551e+01 1.82 1.754751211e+01 1.84 1.561071310e+01 1.86 1.382002702e+01 1.88 1.216564229e+01 1.90 1.063836704e+01 1.92 9.229591387e+00 1.94 7.931252017e+00 1.96 6.735798802e+00 1.98 5.636163465e+00 2.00 4.625730101e+00 2.02 3.698307450e+00 2.04 2.848102846e+00 2.06 2.069697705e+00 2.08 1.358024487e+00 2.10 7.083450342e-01 2.12 1.162302085e-01 2.14 -4.224592580e-01 2.16 -9.115907564e-01 2.18 -1.354776721e+00 2.20 -1.755390528e+00 2.22 -2.116581443e+00 2.24 -2.441288660e+00 2.26 -2.732254505e+00 2.28 -2.992036834e+00 2.30 -3.223020682e+00 2.32 -3.427429206e+00 2.34 -3.607333970e+00 2.36 -3.764664594e+00 2.38 -3.901217824e+00 2.40 -4.018666043e+00 2.42 -4.118565263e+00 2.44 -4.202362626e+00 2.46 -4.271403448e+00 2.48 -4.326937821e+00 2.50 -4.370126815e+00 2.52 -4.402048291e+00 2.54 -4.423702356e+00 2.56 -4.436016475e+00 2.58 -4.439850268e+00 2.60 -4.436000006e+00 2.62 -4.425202818e+00 2.64 -4.408140642e+00 2.66 -4.385443920e+00 2.68 -4.357695063e+00 2.70 -4.325431692e+00 2.72 -4.289149676e+00 2.74 -4.249305967e+00 2.76 -4.206321266e+00 2.78 -4.160582505e+00 2.80 -4.112445176e+00 2.82 -4.062235503e+00 2.84 -4.010252476e+00 2.86 -3.956769756e+00 2.88 -3.902037441e+00 2.90 -3.846283735e+00 2.92 -3.789716491e+00 2.94 -3.732524658e+00 2.96 -3.674879637e+00 2.98 -3.616936537e+00 3.00 -3.558835357e+00 3.02 -3.500702082e+00 3.04 -3.442649712e+00 3.06 -3.384779222e+00 3.08 -3.327180454e+00 3.10 -3.269936121e+00 3.12 -3.213154508e+00 3.14 -3.156853172e+00 3.16 -3.101043129e+00 3.18 -3.045814569e+00 3.20 -2.991206356e+00 3.22 -2.937251071e+00 3.24 -2.883975545e+00 3.26 -2.831401357e+00 3.28 -2.779545308e+00 3.30 -2.728419868e+00 3.32 -2.678033593e+00 3.34 -2.628391529e+00 3.36 -2.579495587e+00 3.38 -2.531344901e+00 3.40 -2.483936167e+00 3.42 -2.437263970e+00 3.44 -2.391321082e+00 3.46 -2.346098752e+00 3.48 -2.301586983e+00 3.50 -2.257774781e+00 3.52 -2.214650397e+00 3.54 -2.172201547e+00 3.56 -2.130415623e+00 3.58 -2.089279872e+00 3.60 -2.048781574e+00 3.62 -2.008908204e+00 3.64 -1.969651050e+00 3.66 -1.931015541e+00 3.68 -1.892966966e+00 3.70 -1.855477147e+00 3.72 -1.818556398e+00 3.74 -1.782195362e+00 3.76 -1.746385411e+00 3.78 -1.711118652e+00 3.80 -1.676387916e+00 3.82 -1.642186739e+00 3.84 -1.608509327e+00 3.86 -1.575350510e+00 3.88 -1.542705691e+00 3.90 -1.510570784e+00 3.92 -1.478942151e+00 3.94 -1.447816528e+00 3.96 -1.417190963e+00 3.98 -1.387062740e+00 4.00 -1.357429312e+00 4.02 -1.328288240e+00 4.04 -1.299637122e+00 4.06 -1.271473546e+00 4.08 -1.243795034e+00 4.10 -1.216599000e+00 4.12 -1.189882706e+00 4.14 -1.163643241e+00 4.16 -1.137877483e+00 4.18 -1.112582093e+00 4.20 -1.087753493e+00 4.22 -1.063387864e+00 4.24 -1.039481144e+00 4.26 -1.016029030e+00 4.28 -9.930269860e-01 4.30 -9.704702517e-01 4.32 -9.483538585e-01 4.34 -9.266726431e-01 4.36 -9.054212649e-01 4.38 -8.845942241e-01 4.40 -8.641858804e-01 4.42 -8.441904716e-01 4.44 -8.246021326e-01 4.46 -8.054149129e-01 4.48 -7.866227944e-01 4.50 -7.682197071e-01 4.52 -7.501995451e-01 4.54 -7.325561797e-01 4.56 -7.152834731e-01 4.58 -6.983752892e-01 4.60 -6.818255042e-01 4.62 -6.656280160e-01 4.64 -6.497767516e-01 4.66 -6.342656747e-01 4.68 -6.190887914e-01 4.70 -6.042401558e-01 4.72 -5.897138737e-01 4.74 -5.755041072e-01 4.76 -5.616050774e-01 4.78 -5.480110671e-01 4.80 -5.347164229e-01 4.82 -5.217155575e-01 4.84 -5.090029505e-01 4.86 -4.965731505e-01 4.88 -4.844207750e-01 4.90 -4.725405122e-01 4.92 -4.609271210e-01 4.94 -4.495754317e-01 4.96 -4.384803462e-01 4.98 -4.276368385e-01 5.00 -4.170399544e-01 5.02 -4.066848119e-01 5.04 -3.965666010e-01 5.06 -3.866805838e-01 5.08 -3.770220940e-01 5.10 -3.675865369e-01 5.12 -3.583313456e-01 5.14 -3.466745785e-01 5.16 -3.210258266e-01 5.18 -2.659493351e-01 5.20 -2.218380296e-01 5.22 -2.153893690e-01 5.24 -2.091130704e-01 5.26 -2.030049620e-01 5.28 -1.970609602e-01 5.30 -1.912770685e-01 5.32 -1.856493759e-01 5.34 -1.801740552e-01 5.36 -1.748473617e-01 5.38 -1.696656319e-01 5.40 -1.646252817e-01 5.42 -1.597228053e-01 5.44 -1.549547734e-01 5.46 -1.503178323e-01 5.48 -1.458087022e-01 5.50 -1.414241759e-01 5.52 -1.371611175e-01 5.54 -1.330164611e-01 5.56 -1.289872093e-01 5.58 -1.250704322e-01 5.60 -1.212632659e-01 5.62 -1.175629115e-01 5.64 -1.139666333e-01 5.66 -1.104717584e-01 5.68 -1.070756749e-01 5.70 -1.037758307e-01 5.72 -1.005697328e-01 5.74 -9.745494582e-02 5.76 -9.442909069e-02 5.78 -9.148984394e-02 5.80 -8.863493634e-02 5.82 -8.586215191e-02 5.84 -8.316932681e-02 5.86 -8.055434832e-02 5.88 -7.801515377e-02 5.90 -7.554972957e-02 5.92 -7.306273829e-02 5.94 -6.936816307e-02 5.96 -6.077357416e-02 5.98 -3.817837229e-02 6.00 -8.312573618e-23