# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Ta2Ti # 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 2026-06-16 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 4.167719838e+02 1.12 3.852887797e+02 1.14 3.563195758e+02 1.16 3.296324460e+02 1.18 3.050220159e+02 1.20 2.823095393e+02 1.22 2.613392907e+02 1.24 2.419727658e+02 1.26 2.240795367e+02 1.28 2.075345921e+02 1.30 1.922218857e+02 1.32 1.780357644e+02 1.34 1.648811495e+02 1.36 1.526744237e+02 1.38 1.413427725e+02 1.40 1.308206193e+02 1.42 1.210456015e+02 1.44 1.119585053e+02 1.46 1.035063891e+02 1.48 9.564302468e+01 1.50 8.832604465e+01 1.52 8.151446571e+01 1.54 7.517556611e+01 1.56 6.928080000e+01 1.58 6.379434474e+01 1.60 5.868531296e+01 1.62 5.392701805e+01 1.64 4.949613704e+01 1.66 4.537109855e+01 1.68 4.153117447e+01 1.70 3.795665300e+01 1.72 3.462956071e+01 1.74 3.153387539e+01 1.76 2.865504412e+01 1.78 2.597939593e+01 1.80 2.349384380e+01 1.82 2.118590500e+01 1.84 1.904386055e+01 1.86 1.705678861e+01 1.88 1.521449309e+01 1.90 1.350749333e+01 1.92 1.192704867e+01 1.94 1.046503231e+01 1.96 9.113665439e+00 1.98 7.865276301e+00 2.00 6.712185127e+00 2.02 5.646726206e+00 2.04 4.661413922e+00 2.06 3.749245821e+00 2.08 2.904036589e+00 2.10 2.120569559e+00 2.12 1.394460968e+00 2.14 7.218487472e-01 2.16 9.914976929e-02 2.18 -4.769601118e-01 2.20 -1.009391878e+00 2.22 -1.500537802e+00 2.24 -1.952354865e+00 2.26 -2.366582605e+00 2.28 -2.744965052e+00 2.30 -3.089394837e+00 2.32 -3.401983262e+00 2.34 -3.685066120e+00 2.36 -3.941167514e+00 2.38 -4.172941044e+00 2.40 -4.383094367e+00 2.42 -4.574294073e+00 2.44 -4.749026321e+00 2.46 -4.906984624e+00 2.48 -5.048411505e+00 2.50 -5.176294088e+00 2.52 -5.292619165e+00 2.54 -5.398465861e+00 2.56 -5.494351435e+00 2.58 -5.580673119e+00 2.60 -5.657453688e+00 2.62 -5.724657670e+00 2.64 -5.782830827e+00 2.66 -5.832142170e+00 2.68 -5.872831246e+00 2.70 -5.905142189e+00 2.72 -5.929290512e+00 2.74 -5.945486246e+00 2.76 -5.953942205e+00 2.78 -5.954885502e+00 2.80 -5.948737617e+00 2.82 -5.935751848e+00 2.84 -5.916090907e+00 2.86 -5.889943016e+00 2.88 -5.857511660e+00 2.90 -5.819004316e+00 2.92 -5.774620579e+00 2.94 -5.724539875e+00 2.96 -5.668909134e+00 2.98 -5.607831143e+00 3.00 -5.541354665e+00 3.02 -5.469468330e+00 3.04 -5.392100676e+00 3.06 -5.309129611e+00 3.08 -5.220411884e+00 3.10 -5.125820037e+00 3.12 -5.025309562e+00 3.14 -4.918989165e+00 3.16 -4.807183663e+00 3.18 -4.690460304e+00 3.20 -4.569601894e+00 3.22 -4.445527854e+00 3.24 -4.319196317e+00 3.26 -4.191524842e+00 3.28 -4.063356801e+00 3.30 -3.935467817e+00 3.32 -3.808591073e+00 3.34 -3.683435925e+00 3.36 -3.560687403e+00 3.38 -3.440984619e+00 3.40 -3.324887523e+00 3.42 -3.212843290e+00 3.44 -3.105158015e+00 3.46 -3.001983759e+00 3.48 -2.903317470e+00 3.50 -2.809014371e+00 3.52 -2.718808919e+00 3.54 -2.632342147e+00 3.56 -2.549190474e+00 3.58 -2.468894660e+00 3.60 -2.390987762e+00 3.62 -2.315021485e+00 3.64 -2.240591903e+00 3.66 -2.167363017e+00 3.68 -2.095087633e+00 3.70 -2.023621585e+00 3.72 -1.952928943e+00 3.74 -1.883074206e+00 3.76 -1.814203143e+00 3.78 -1.746515621e+00 3.80 -1.680237457e+00 3.82 -1.615596662e+00 3.84 -1.552807945e+00 3.86 -1.492064405e+00 3.88 -1.433534073e+00 3.90 -1.377358056e+00 3.92 -1.323648578e+00 3.94 -1.272486714e+00 3.96 -1.223920210e+00 3.98 -1.177961922e+00 4.00 -1.134590025e+00 4.02 -1.093750353e+00 4.04 -1.055357867e+00 4.06 -1.019309013e+00 4.08 -9.854764417e-01 4.10 -9.537222745e-01 4.12 -9.239015504e-01 4.14 -8.958670462e-01 4.16 -8.694732890e-01 4.18 -8.445796352e-01 4.20 -8.210526483e-01 4.22 -7.987675996e-01 4.24 -7.776061269e-01 4.26 -7.574635903e-01 4.28 -7.382476822e-01 4.30 -7.198741253e-01 4.32 -7.022669423e-01 4.34 -6.853582240e-01 4.36 -6.690876391e-01 4.38 -6.534018504e-01 4.40 -6.382538620e-01 4.42 -6.236023162e-01 4.44 -6.094108546e-01 4.46 -5.956475321e-01 4.48 -5.822842440e-01 4.50 -5.692962255e-01 4.52 -5.566616227e-01 4.54 -5.443610970e-01 4.56 -5.323774757e-01 4.58 -5.206954607e-01 4.60 -5.093013746e-01 4.62 -4.981829299e-01 4.64 -4.873290392e-01 4.66 -4.767296556e-01 4.68 -4.663756267e-01 4.70 -4.562585730e-01 4.72 -4.463701666e-01 4.74 -4.367046390e-01 4.76 -4.272546135e-01 4.78 -4.180139172e-01 4.80 -4.089767639e-01 4.82 -4.001377050e-01 4.84 -3.914915893e-01 4.86 -3.830335298e-01 4.88 -3.747588727e-01 4.90 -3.666631718e-01 4.92 -3.587421668e-01 4.94 -3.509917643e-01 4.96 -3.434080206e-01 4.98 -3.359871273e-01 5.00 -3.287253990e-01 5.02 -3.216192614e-01 5.04 -3.146652408e-01 5.06 -3.078599554e-01 5.08 -3.012001066e-01 5.10 -2.946824701e-01 5.12 -2.883038889e-01 5.14 -2.820612651e-01 5.16 -2.759515523e-01 5.18 -2.699717474e-01 5.20 -2.641188822e-01 5.22 -2.583900144e-01 5.24 -2.527822179e-01 5.26 -2.472925715e-01 5.28 -2.419181473e-01 5.30 -2.366559969e-01 5.32 -2.315031360e-01 5.34 -2.264565271e-01 5.36 -2.215130600e-01 5.38 -2.166695326e-01 5.40 -2.119226210e-01 5.42 -2.072688476e-01 5.44 -2.027045529e-01 5.46 -1.982258567e-01 5.48 -1.938286180e-01 5.50 -1.895083883e-01 5.52 -1.852603587e-01 5.54 -1.810793024e-01 5.56 -1.769595146e-01 5.58 -1.728947437e-01 5.60 -1.688781186e-01 5.62 -1.649020785e-01 5.64 -1.609583000e-01 5.66 -1.570376238e-01 5.68 -1.531299961e-01 5.70 -1.492244268e-01 5.72 -1.453089644e-01 5.74 -1.413707126e-01 5.76 -1.373959007e-01 5.78 -1.333700191e-01 5.80 -1.292780414e-01 5.82 -1.251047617e-01 5.84 -1.208352600e-01 5.86 -1.164555254e-01 5.88 -1.119532250e-01 5.90 -1.073177543e-01 5.92 -1.025417218e-01 5.94 -9.762401677e-02 5.96 -9.256952427e-02 5.98 -8.739012276e-02 6.00 -8.210544424e-02