# 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 = Pb2Ti # 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 4.872333029e+02 1.16 4.536774843e+02 1.18 4.226337811e+02 1.20 3.938887688e+02 1.22 3.672489063e+02 1.24 3.425394383e+02 1.26 3.196032035e+02 1.28 2.982983554e+02 1.30 2.784960280e+02 1.32 2.600783962e+02 1.34 2.429366778e+02 1.36 2.269697557e+02 1.38 2.120844380e+02 1.40 1.981966623e+02 1.42 1.852317336e+02 1.44 1.731228350e+02 1.46 1.618088461e+02 1.48 1.512328932e+02 1.50 1.413420078e+02 1.52 1.320872349e+02 1.54 1.234236359e+02 1.56 1.153098960e+02 1.58 1.077077845e+02 1.60 1.005817404e+02 1.62 9.389881464e+01 1.64 8.762903585e+01 1.66 8.175766206e+01 1.68 7.626702427e+01 1.70 7.113228317e+01 1.72 6.633048381e+01 1.74 6.184002542e+01 1.76 5.764032002e+01 1.78 5.371171761e+01 1.80 5.003561275e+01 1.82 4.659460930e+01 1.84 4.337263714e+01 1.86 4.035496223e+01 1.88 3.752812076e+01 1.90 3.487978682e+01 1.92 3.239860868e+01 1.94 3.007407051e+01 1.96 2.789634646e+01 1.98 2.585618338e+01 2.00 2.394481900e+01 2.02 2.215395272e+01 2.04 2.047575361e+01 2.06 1.890288984e+01 2.08 1.742856635e+01 2.10 1.604654219e+01 2.12 1.475112552e+01 2.14 1.353712190e+01 2.16 1.239975863e+01 2.18 1.133460634e+01 2.20 1.033751036e+01 2.22 9.404547953e+00 2.24 8.532002298e+00 2.26 7.716347960e+00 2.28 6.954241436e+00 2.30 6.242505367e+00 2.32 5.578110766e+00 2.34 4.958166591e+00 2.36 4.379904993e+00 2.38 3.840679810e+00 2.40 3.337970887e+00 2.42 2.869392794e+00 2.44 2.432704031e+00 2.46 2.025814672e+00 2.48 1.646789546e+00 2.50 1.293838104e+00 2.52 9.652631199e-01 2.54 6.596084268e-01 2.56 3.755531183e-01 2.58 1.118723138e-01 2.60 -1.325744875e-01 2.62 -3.588553918e-01 2.64 -5.679813922e-01 2.66 -7.609129548e-01 2.68 -9.385620909e-01 2.70 -1.101726876e+00 2.72 -1.251151516e+00 2.74 -1.387572912e+00 2.76 -1.511715336e+00 2.78 -1.624284114e+00 2.80 -1.725962348e+00 2.82 -1.817403236e+00 2.84 -1.899229241e+00 2.86 -1.972029725e+00 2.88 -2.036360684e+00 2.90 -2.092745992e+00 2.92 -2.141680096e+00 2.94 -2.183632055e+00 2.96 -2.219050548e+00 2.98 -2.248369254e+00 3.00 -2.272011562e+00 3.02 -2.290393475e+00 3.04 -2.303922817e+00 3.06 -2.313000245e+00 3.08 -2.318008222e+00 3.10 -2.319310034e+00 3.12 -2.317244322e+00 3.14 -2.312203122e+00 3.16 -2.304456839e+00 3.18 -2.294189302e+00 3.20 -2.281583846e+00 3.22 -2.266820076e+00 3.24 -2.250070379e+00 3.26 -2.231496683e+00 3.28 -2.211248069e+00 3.30 -2.189459007e+00 3.32 -2.166238008e+00 3.34 -2.141668716e+00 3.36 -2.115829180e+00 3.38 -2.088794182e+00 3.40 -2.060636562e+00 3.42 -2.031430742e+00 3.44 -2.001251709e+00 3.46 -1.970178550e+00 3.48 -1.938295271e+00 3.50 -1.905691606e+00 3.52 -1.872463038e+00 3.54 -1.838709745e+00 3.56 -1.804534447e+00 3.58 -1.770039378e+00 3.60 -1.735322975e+00 3.62 -1.700477014e+00 3.64 -1.665584857e+00 3.66 -1.630721106e+00 3.68 -1.595952534e+00 3.70 -1.561339778e+00 3.72 -1.526939123e+00 3.74 -1.492803789e+00 3.76 -1.458984423e+00 3.78 -1.425528763e+00 3.80 -1.392480739e+00 3.82 -1.359879376e+00 3.84 -1.327757856e+00 3.86 -1.296143011e+00 3.88 -1.265055314e+00 3.90 -1.234509346e+00 3.92 -1.204513611e+00 3.94 -1.175075599e+00 3.96 -1.146196263e+00 3.98 -1.117875412e+00 4.00 -1.090111180e+00 4.02 -1.062900506e+00 4.04 -1.036239453e+00 4.06 -1.010123383e+00 4.08 -9.845470288e-01 4.10 -9.595028844e-01 4.12 -9.349879817e-01 4.14 -9.109931695e-01 4.16 -8.875106119e-01 4.18 -8.645318119e-01 4.20 -8.420476563e-01 4.22 -8.200484958e-01 4.24 -7.985242591e-01 4.26 -7.774645971e-01 4.28 -7.568590490e-01 4.30 -7.366972229e-01 4.32 -7.169689766e-01 4.34 -6.976645896e-01 4.36 -6.787749109e-01 4.38 -6.602914756e-01 4.40 -6.422065795e-01 4.42 -6.245133086e-01 4.44 -6.072055228e-01 4.46 -5.902777978e-01 4.48 -5.737253303e-01 4.50 -5.575438176e-01 4.52 -5.417293208e-01 4.54 -5.262781219e-01 4.56 -5.111865848e-01 4.58 -4.964510270e-01 4.60 -4.820676081e-01 4.62 -4.680322371e-01 4.64 -4.543405020e-01 4.66 -4.409876184e-01 4.68 -4.279683984e-01 4.70 -4.152772360e-01 4.72 -4.029081057e-01 4.74 -3.908545743e-01 4.76 -3.791098204e-01 4.78 -3.676666623e-01 4.80 -3.565155714e-01 4.82 -3.456531054e-01 4.84 -3.350688254e-01 4.86 -3.247544877e-01 4.88 -3.147016936e-01 4.90 -3.049019434e-01 4.92 -2.953466976e-01 4.94 -2.860274433e-01 4.96 -2.769357699e-01 4.98 -2.680634519e-01 5.00 -2.594025414e-01 5.02 -2.509454686e-01 5.04 -2.426851495e-01 5.06 -2.346150975e-01 5.08 -2.267295360e-01 5.10 -2.190235033e-01 5.12 -2.114929456e-01 5.14 -2.041347864e-01 5.16 -1.969469626e-01 5.18 -1.899284190e-01 5.20 -1.830790505e-01 5.22 -1.763995872e-01 5.24 -1.698914211e-01 5.26 -1.635563773e-01 5.28 -1.573964407e-01 5.30 -1.514134536e-01 5.32 -1.456088044e-01 5.34 -1.399831318e-01 5.36 -1.345360668e-01 5.38 -1.292660324e-01 5.40 -1.241701180e-01 5.42 -1.192440357e-01 5.44 -1.144821579e-01 5.46 -1.098776325e-01 5.48 -1.054225681e-01 5.50 -1.011082696e-01 5.52 -9.692551202e-02 5.54 -9.286483604e-02 5.56 -8.891685284e-02 5.58 -8.507254603e-02 5.60 -8.132355791e-02 5.62 -7.766245153e-02 5.64 -7.408294119e-02 5.66 -7.058008021e-02 5.68 -6.715039659e-02 5.70 -6.379196722e-02 5.72 -6.050442219e-02 5.74 -5.728887340e-02 5.76 -5.414776608e-02 5.78 -5.108446676e-02 5.80 -4.810267023e-02 5.82 -4.520752226e-02 5.84 -4.240438273e-02 5.86 -3.969836812e-02 5.88 -3.709404782e-02 5.90 -3.459520043e-02 5.92 -3.220464637e-02 5.94 -2.992416387e-02 5.96 -2.775448567e-02 5.98 -2.569536471e-02 6.00 -2.374569249e-02