# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Al # implementation = 2018--Jeong-G-U--Pd-Al--LAMMPS--ipr1 # composition = Al2Pd # 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 2.588798658e+02 0.86 2.458833319e+02 0.88 2.333614721e+02 0.90 2.213106915e+02 0.92 2.097258444e+02 0.94 1.986004426e+02 0.96 1.879268447e+02 0.98 1.776964267e+02 1.00 1.678997366e+02 1.02 1.585266331e+02 1.04 1.495664114e+02 1.06 1.410079155e+02 1.08 1.328396387e+02 1.10 1.250498143e+02 1.12 1.176264954e+02 1.14 1.105576265e+02 1.16 1.038311071e+02 1.18 9.743484688e+01 1.20 9.135681541e+01 1.22 8.558508473e+01 1.24 8.010786683e+01 1.26 7.491354590e+01 1.28 6.999070604e+01 1.30 6.532815477e+01 1.32 6.091494287e+01 1.34 5.674038074e+01 1.36 5.279405182e+01 1.38 4.906582319e+01 1.40 4.554585378e+01 1.42 4.222460038e+01 1.44 3.909282166e+01 1.46 3.614158056e+01 1.48 3.336224503e+01 1.50 3.074648746e+01 1.52 2.828628299e+01 1.54 2.597390665e+01 1.56 2.380192972e+01 1.58 2.176321523e+01 1.60 1.985091282e+01 1.62 1.805845306e+01 1.64 1.637954125e+01 1.66 1.480815082e+01 1.68 1.333851649e+01 1.70 1.196512705e+01 1.72 1.068271810e+01 1.74 9.486264488e+00 1.76 8.370972799e+00 1.78 7.332273683e+00 1.80 6.365814239e+00 1.82 5.467450384e+00 1.84 4.633239285e+00 1.86 3.859431857e+00 1.88 3.142465357e+00 1.90 2.478956098e+00 1.92 1.865692285e+00 1.94 1.299626999e+00 1.96 7.778713413e-01 1.98 2.976877318e-01 2.00 -1.435166102e-01 2.02 -5.481960100e-01 2.04 -9.186724990e-01 2.06 -1.257141788e+00 2.08 -1.565679051e+00 2.10 -1.846244520e+00 2.12 -2.100688891e+00 2.14 -2.330758536e+00 2.16 -2.538100530e+00 2.18 -2.724267488e+00 2.20 -2.890722223e+00 2.22 -3.038852108e+00 2.24 -3.170042983e+00 2.26 -3.285357912e+00 2.28 -3.385938047e+00 2.30 -3.472924312e+00 2.32 -3.547328471e+00 2.34 -3.610100193e+00 2.36 -3.662130363e+00 2.38 -3.704254244e+00 2.40 -3.737254493e+00 2.42 -3.761864039e+00 2.44 -3.778768826e+00 2.46 -3.788610424e+00 2.48 -3.791988523e+00 2.50 -3.789463294e+00 2.52 -3.781557644e+00 2.54 -3.768759355e+00 2.56 -3.751523119e+00 2.58 -3.730272466e+00 2.60 -3.705401594e+00 2.62 -3.677277111e+00 2.64 -3.646239678e+00 2.66 -3.612605571e+00 2.68 -3.576668157e+00 2.70 -3.538701508e+00 2.72 -3.499885326e+00 2.74 -3.465436219e+00 2.76 -3.429416658e+00 2.78 -3.385120182e+00 2.80 -3.339899567e+00 2.82 -3.293921634e+00 2.84 -3.247339628e+00 2.86 -3.200294089e+00 2.88 -3.152913692e+00 2.90 -3.105316022e+00 2.92 -3.057608316e+00 2.94 -3.009888153e+00 2.96 -2.962244110e+00 2.98 -2.914756371e+00 3.00 -2.867497308e+00 3.02 -2.820532016e+00 3.04 -2.773918828e+00 3.06 -2.727709787e+00 3.08 -2.681951096e+00 3.10 -2.636683534e+00 3.12 -2.591942854e+00 3.14 -2.547760145e+00 3.16 -2.504162180e+00 3.18 -2.461171741e+00 3.20 -2.418807914e+00 3.22 -2.377086378e+00 3.24 -2.336019665e+00 3.26 -2.295617408e+00 3.28 -2.255886572e+00 3.30 -2.216831671e+00 3.32 -2.178454966e+00 3.34 -2.140756658e+00 3.36 -2.103735063e+00 3.38 -2.067386777e+00 3.40 -2.031706829e+00 3.42 -1.996688830e+00 3.44 -1.962325108e+00 3.46 -1.928606834e+00 3.48 -1.895524144e+00 3.50 -1.863066252e+00 3.52 -1.831221558e+00 3.54 -1.799977748e+00 3.56 -1.769321891e+00 3.58 -1.739240530e+00 3.60 -1.709719768e+00 3.62 -1.680745351e+00 3.64 -1.652302749e+00 3.66 -1.624377227e+00 3.68 -1.596953923e+00 3.70 -1.570017914e+00 3.72 -1.543554280e+00 3.74 -1.517548174e+00 3.76 -1.491984879e+00 3.78 -1.466849867e+00 3.80 -1.442128854e+00 3.82 -1.417784024e+00 3.84 -1.391562942e+00 3.86 -1.347845796e+00 3.88 -1.204721587e+00 3.90 -1.008801118e+00 3.92 -9.847534762e-01 3.94 -9.612092939e-01 3.96 -9.381614294e-01 3.98 -9.156026122e-01 4.00 -8.935254646e-01 4.02 -8.719225221e-01 4.04 -8.507862523e-01 4.06 -8.301090719e-01 4.08 -8.098833626e-01 4.10 -7.901014858e-01 4.12 -7.707557953e-01 4.14 -7.518386499e-01 4.16 -7.333424243e-01 4.18 -7.152595189e-01 4.20 -6.975823693e-01 4.22 -6.803034542e-01 4.24 -6.634153031e-01 4.26 -6.469105032e-01 4.28 -6.307817050e-01 4.30 -6.150216281e-01 4.32 -5.996230658e-01 4.34 -5.845788899e-01 4.36 -5.698820536e-01 4.38 -5.555255959e-01 4.40 -5.415026436e-01 4.42 -5.268155020e-01 4.44 -4.988838107e-01 4.46 -4.232732317e-01 4.48 -2.441373999e-01 4.50 -2.789774510e-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