# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTi2 # 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 2024-11-27 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 1.320044261e+02 1.06 1.249713061e+02 1.08 1.182732693e+02 1.10 1.118946380e+02 1.12 1.058204880e+02 1.14 1.000366113e+02 1.16 9.452947942e+01 1.18 8.928620962e+01 1.20 8.429453249e+01 1.22 7.954276128e+01 1.24 7.501976300e+01 1.26 7.071493086e+01 1.28 6.661815828e+01 1.30 6.271981420e+01 1.32 5.901071972e+01 1.34 5.548212585e+01 1.36 5.212569258e+01 1.38 4.893346889e+01 1.40 4.589787383e+01 1.42 4.301167860e+01 1.44 4.026798957e+01 1.46 3.766023202e+01 1.48 3.518213495e+01 1.50 3.282771641e+01 1.52 3.059126978e+01 1.54 2.846735056e+01 1.56 2.645076403e+01 1.58 2.453655330e+01 1.60 2.271998818e+01 1.62 2.099655442e+01 1.64 1.936194360e+01 1.66 1.781204347e+01 1.68 1.634292882e+01 1.70 1.495085271e+01 1.72 1.363223822e+01 1.74 1.238367056e+01 1.76 1.120188957e+01 1.78 1.008378257e+01 1.80 9.026377615e+00 1.82 8.026837005e+00 1.84 7.082451148e+00 1.86 6.190632706e+00 1.88 5.348911033e+00 1.90 4.554926857e+00 1.92 3.806427244e+00 1.94 3.101260773e+00 1.96 2.437372964e+00 1.98 1.812801896e+00 2.00 1.225674063e+00 2.02 6.742003925e-01 2.04 1.566724739e-01 2.06 -3.285410510e-01 2.08 -7.829979194e-01 2.10 -1.208185530e+00 2.12 -1.605524064e+00 2.14 -1.976369470e+00 2.16 -2.322016302e+00 2.18 -2.643700442e+00 2.20 -2.942601681e+00 2.22 -3.219846193e+00 2.24 -3.476508897e+00 2.26 -3.713615702e+00 2.28 -3.932145664e+00 2.30 -4.133033035e+00 2.32 -4.317169223e+00 2.34 -4.485404666e+00 2.36 -4.638550623e+00 2.38 -4.777380881e+00 2.40 -4.902633387e+00 2.42 -5.015011817e+00 2.44 -5.115187059e+00 2.46 -5.203798650e+00 2.48 -5.281456136e+00 2.50 -5.348740381e+00 2.52 -5.406204817e+00 2.54 -5.454376642e+00 2.56 -5.493757737e+00 2.58 -5.524717150e+00 2.60 -5.547570358e+00 2.62 -5.563393381e+00 2.64 -5.572202637e+00 2.66 -5.574390527e+00 2.68 -5.570330329e+00 2.70 -5.560377068e+00 2.72 -5.544868345e+00 2.74 -5.524125138e+00 2.76 -5.498452584e+00 2.78 -5.468140727e+00 2.80 -5.433465247e+00 2.82 -5.394688168e+00 2.84 -5.352058551e+00 2.86 -5.305813161e+00 2.88 -5.256177127e+00 2.90 -5.203364584e+00 2.92 -5.147579307e+00 2.94 -5.089015331e+00 2.96 -5.027857564e+00 2.98 -4.964282391e+00 3.00 -4.898458273e+00 3.02 -4.830546341e+00 3.04 -4.760700978e+00 3.06 -4.689070402e+00 3.08 -4.615797243e+00 3.10 -4.541019105e+00 3.12 -4.464869127e+00 3.14 -4.387476533e+00 3.16 -4.308967163e+00 3.18 -4.229463992e+00 3.20 -4.149087626e+00 3.22 -4.067956772e+00 3.24 -3.986188672e+00 3.26 -3.903899506e+00 3.28 -3.821204742e+00 3.30 -3.738219435e+00 3.32 -3.655058468e+00 3.34 -3.571836718e+00 3.36 -3.488669151e+00 3.38 -3.405670824e+00 3.40 -3.322956812e+00 3.42 -3.240642023e+00 3.44 -3.158840927e+00 3.46 -3.077667182e+00 3.48 -2.997233165e+00 3.50 -2.917649407e+00 3.52 -2.839023954e+00 3.54 -2.761461648e+00 3.56 -2.685063353e+00 3.58 -2.609925143e+00 3.60 -2.536137475e+00 3.62 -2.463778840e+00 3.64 -2.391802841e+00 3.66 -2.315284957e+00 3.68 -2.242126585e+00 3.70 -2.176885359e+00 3.72 -2.113345435e+00 3.74 -2.051539388e+00 3.76 -1.991489653e+00 3.78 -1.933208541e+00 3.80 -1.876698415e+00 3.82 -1.821952017e+00 3.84 -1.768952963e+00 3.86 -1.717676363e+00 3.88 -1.668089574e+00 3.90 -1.620153046e+00 3.92 -1.573821250e+00 3.94 -1.529043662e+00 3.96 -1.485765764e+00 3.98 -1.443930058e+00 4.00 -1.403477049e+00 4.02 -1.364346189e+00 4.04 -1.326476750e+00 4.06 -1.289808628e+00 4.08 -1.254283042e+00 4.10 -1.219843139e+00 4.12 -1.186434496e+00 4.14 -1.154005500e+00 4.16 -1.122507643e+00 4.18 -1.091895693e+00 4.20 -1.062127794e+00 4.22 -1.033165463e+00 4.24 -1.004973524e+00 4.26 -9.775199817e-01 4.28 -9.507758382e-01 4.30 -9.247148819e-01 4.32 -8.993134458e-01 4.34 -8.745501540e-01 4.36 -8.504056640e-01 4.38 -8.268624124e-01 4.40 -8.039043721e-01 4.42 -7.815168251e-01 4.44 -7.596861557e-01 4.46 -7.383996657e-01 4.48 -7.176454122e-01 4.50 -6.974120697e-01 4.52 -6.776888131e-01 4.54 -6.584652220e-01 4.56 -6.397312036e-01 4.58 -6.214769311e-01 4.60 -6.036927969e-01 4.62 -5.863693770e-01 4.64 -5.694974043e-01 4.66 -5.530677501e-01 4.68 -5.370714111e-01 4.70 -5.214995004e-01 4.72 -5.063432422e-01 4.74 -4.915939684e-01 4.76 -4.772431165e-01 4.78 -4.632822292e-01 4.80 -4.497029539e-01 4.82 -4.364970428e-01 4.84 -4.236563531e-01 4.86 -4.111728472e-01 4.88 -3.990385928e-01 4.90 -3.872457629e-01 4.92 -3.757866358e-01 4.94 -3.646535943e-01 4.96 -3.538391259e-01 4.98 -3.433358217e-01 5.00 -3.331363756e-01 5.02 -3.232335837e-01 5.04 -3.136203431e-01 5.06 -3.042896504e-01 5.08 -2.952346010e-01 5.10 -2.864483875e-01 5.12 -2.779475302e-01 5.14 -2.712813956e-01 5.16 -2.729989862e-01 5.18 -2.887887764e-01 5.20 -2.960567231e-01 5.22 -2.873889793e-01 5.24 -2.789135034e-01 5.26 -2.706269586e-01 5.28 -2.625260905e-01 5.30 -2.546077274e-01 5.32 -2.468687806e-01 5.34 -2.393062446e-01 5.36 -2.319171963e-01 5.38 -2.246987948e-01 5.40 -2.176482803e-01 5.42 -2.107629732e-01 5.44 -2.040402727e-01 5.46 -1.974776544e-01 5.48 -1.910726691e-01 5.50 -1.848229395e-01 5.52 -1.787261577e-01 5.54 -1.727800822e-01 5.56 -1.669825336e-01 5.58 -1.613313913e-01 5.60 -1.558245889e-01 5.62 -1.504601093e-01 5.64 -1.452359799e-01 5.66 -1.401502671e-01 5.68 -1.352010707e-01 5.70 -1.303865181e-01 5.72 -1.257047578e-01 5.74 -1.211539538e-01 5.76 -1.167322784e-01 5.78 -1.124379067e-01 5.80 -1.082690097e-01 5.82 -1.042237484e-01 5.84 -1.003002674e-01 5.86 -9.649668972e-02 5.88 -9.281111100e-02 5.90 -8.924159478e-02 5.92 -8.577924273e-02 5.94 -8.232469707e-02 5.96 -7.698377165e-02 5.98 -5.562856360e-02 6.00 -1.788137028e-22