# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Pd2Zr # 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 2024-04-11 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 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 4.566662250e+02 1.16 4.234311247e+02 1.18 3.927657244e+02 1.20 3.644402729e+02 1.22 3.382493148e+02 1.24 3.140108052e+02 1.26 2.915626827e+02 1.28 2.707594729e+02 1.30 2.514691047e+02 1.32 2.335703736e+02 1.34 2.169520842e+02 1.36 2.015126346e+02 1.38 1.871593180e+02 1.40 1.738074640e+02 1.42 1.613798891e+02 1.44 1.498066034e+02 1.46 1.390240988e+02 1.48 1.289741518e+02 1.50 1.196029891e+02 1.52 1.108610571e+02 1.54 1.027027566e+02 1.56 9.508586821e+01 1.58 8.797075869e+01 1.60 8.132005266e+01 1.62 7.509889083e+01 1.64 6.927554408e+01 1.66 6.382170749e+01 1.68 5.871265963e+01 1.70 5.392643636e+01 1.72 4.944654220e+01 1.74 4.528612417e+01 1.76 4.142838509e+01 1.78 3.785040361e+01 1.80 3.453128875e+01 1.82 3.145228531e+01 1.84 2.859661826e+01 1.86 2.594909439e+01 1.88 2.349558833e+01 1.90 2.122265831e+01 1.92 1.911743953e+01 1.94 1.716774791e+01 1.96 1.536228917e+01 1.98 1.369075318e+01 2.00 1.214377573e+01 2.02 1.071279544e+01 2.04 9.389891368e+00 2.06 8.167652378e+00 2.08 7.039096620e+00 2.10 5.997633513e+00 2.12 5.037047444e+00 2.14 4.151498791e+00 2.16 3.335531463e+00 2.18 2.584073494e+00 2.20 1.892442502e+00 2.22 1.256322752e+00 2.24 6.717452306e-01 2.26 1.350699364e-01 2.28 -3.570261566e-01 2.30 -8.075632507e-01 2.32 -1.219294161e+00 2.34 -1.594740627e+00 2.36 -1.936252032e+00 2.38 -2.246050177e+00 2.40 -2.526293100e+00 2.42 -2.779100271e+00 2.44 -3.006350024e+00 2.46 -3.209871643e+00 2.48 -3.391456106e+00 2.50 -3.552847098e+00 2.52 -3.695722756e+00 2.54 -3.821665385e+00 2.56 -3.932012094e+00 2.58 -4.027805456e+00 2.60 -4.109990448e+00 2.62 -4.179424721e+00 2.64 -4.236896578e+00 2.66 -4.283124288e+00 2.68 -4.318785101e+00 2.70 -4.344526120e+00 2.72 -4.360973707e+00 2.74 -4.368751801e+00 2.76 -4.369089328e+00 2.78 -4.362628607e+00 2.80 -4.349602305e+00 2.82 -4.330271817e+00 2.84 -4.304937045e+00 2.86 -4.273932439e+00 2.88 -4.237628725e+00 2.90 -4.196432831e+00 2.92 -4.150783892e+00 2.94 -4.101184303e+00 2.96 -4.048197103e+00 2.98 -3.992351097e+00 3.00 -3.934119348e+00 3.02 -3.873909869e+00 3.04 -3.812063397e+00 3.06 -3.748857618e+00 3.08 -3.684515793e+00 3.10 -3.619217386e+00 3.12 -3.553105264e+00 3.14 -3.486310558e+00 3.16 -3.418937315e+00 3.18 -3.351087426e+00 3.20 -3.282863139e+00 3.22 -3.214373730e+00 3.24 -3.145741298e+00 3.26 -3.077104760e+00 3.28 -3.008620830e+00 3.30 -2.940460931e+00 3.32 -2.872803780e+00 3.34 -2.805824676e+00 3.36 -2.739683724e+00 3.38 -2.674515733e+00 3.40 -2.610422520e+00 3.42 -2.547477761e+00 3.44 -2.485719834e+00 3.46 -2.425164405e+00 3.48 -2.365808926e+00 3.50 -2.307638529e+00 3.52 -2.250630633e+00 3.54 -2.194758012e+00 3.56 -2.139990509e+00 3.58 -2.086295737e+00 3.60 -2.033639153e+00 3.62 -1.981983861e+00 3.64 -1.931290440e+00 3.66 -1.881517009e+00 3.68 -1.832619708e+00 3.70 -1.784553694e+00 3.72 -1.737274697e+00 3.74 -1.690741116e+00 3.76 -1.644916510e+00 3.78 -1.599772237e+00 3.80 -1.555289876e+00 3.82 -1.511462982e+00 3.84 -1.468297720e+00 3.86 -1.425812058e+00 3.88 -1.384033433e+00 3.90 -1.342995184e+00 3.92 -1.302732336e+00 3.94 -1.263277583e+00 3.96 -1.224658235e+00 3.98 -1.186894683e+00 4.00 -1.150000519e+00 4.02 -1.113984023e+00 4.04 -1.078850479e+00 4.06 -1.044604626e+00 4.08 -1.011252647e+00 4.10 -9.787980572e-01 4.12 -9.472635717e-01 4.14 -9.166556094e-01 4.16 -8.869868002e-01 4.18 -8.582673012e-01 4.20 -8.305025727e-01 4.22 -8.036915168e-01 4.24 -7.778252441e-01 4.26 -7.528865955e-01 4.28 -7.288504048e-01 4.30 -7.056843740e-01 4.32 -6.833503723e-01 4.34 -6.618059480e-01 4.36 -6.410058689e-01 4.38 -6.209035519e-01 4.40 -6.014522977e-01 4.42 -5.826062971e-01 4.44 -5.643214132e-01 4.46 -5.465557731e-01 4.48 -5.292702134e-01 4.50 -5.124286280e-01 4.52 -4.959982617e-01 4.54 -4.799499866e-01 4.56 -4.642585803e-01 4.58 -4.489030158e-01 4.60 -4.338667536e-01 4.62 -4.191380112e-01 4.64 -4.047099734e-01 4.66 -3.905808939e-01 4.68 -3.767540337e-01 4.70 -3.632373880e-01 4.72 -3.500431634e-01 4.74 -3.371869902e-01 4.76 -3.246868898e-01 4.78 -3.125620450e-01 4.80 -3.008272668e-01 4.82 -2.895091352e-01 4.84 -2.786173486e-01 4.86 -2.681628826e-01 4.88 -2.581522178e-01 4.90 -2.485869631e-01 4.92 -2.394638229e-01 4.94 -2.307748744e-01 4.96 -2.225080886e-01 4.98 -2.146480232e-01 5.00 -2.071766018e-01 5.02 -2.000739085e-01 5.04 -1.933187254e-01 5.06 -1.868895481e-01 5.08 -1.807653225e-01 5.10 -1.749254498e-01 5.12 -1.693501589e-01 5.14 -1.640207622e-01 5.16 -1.589198101e-01 5.18 -1.540311663e-01 5.20 -1.493400208e-01 5.22 -1.448328586e-01 5.24 -1.404973974e-01 5.26 -1.363225061e-01 5.28 -1.322981124e-01 5.30 -1.284151065e-01 5.32 -1.246652444e-01 5.34 -1.210410554e-01 5.36 -1.175357548e-01 5.38 -1.141431631e-01 5.40 -1.108576322e-01 5.42 -1.076739791e-01 5.44 -1.045874261e-01 5.46 -1.015935477e-01 5.48 -9.868822313e-02 5.50 -9.586759483e-02 5.52 -9.312803100e-02 5.54 -9.046609293e-02 5.56 -8.787850576e-02 5.58 -8.536213256e-02 5.60 -8.291395121e-02 5.62 -8.053103363e-02 5.64 -7.821052724e-02 5.66 -7.594963817e-02 5.68 -7.374561626e-02 5.70 -7.159574146e-02 5.72 -6.949731177e-02 5.74 -6.744763258e-02 5.76 -6.544400751e-02 5.78 -6.348373088e-02 5.80 -6.156408196e-02 5.82 -5.968232139e-02 5.84 -5.783569003e-02 5.86 -5.602141071e-02 5.88 -5.423669360e-02 5.90 -5.247874557e-02 5.92 -5.074478445e-02 5.94 -4.903205889e-02 5.96 -4.733787480e-02 5.98 -4.565962889e-02 6.00 -4.399484826e-02