# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti # implementation = 2025--Sharifi-H--Ti--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2025-07-01 r Ti Ti 0.02 6.954133520e+02 0.04 3.373286853e+02 0.06 2.202533478e+02 0.08 1.626789209e+02 0.10 1.286863023e+02 0.12 1.063475260e+02 0.14 9.057880543e+01 0.16 7.885673538e+01 0.18 6.979212447e+01 0.20 6.256026894e+01 0.22 5.664246515e+01 0.24 5.169723187e+01 0.26 4.749123708e+01 0.28 4.386001067e+01 0.30 4.068452969e+01 0.32 3.787667941e+01 0.34 3.536991671e+01 0.36 3.311310267e+01 0.38 3.106631805e+01 0.40 2.919796226e+01 0.42 2.748270276e+01 0.44 2.589999717e+01 0.46 2.443301251e+01 0.48 2.306782304e+01 0.50 2.179280593e+01 0.52 2.059818143e+01 0.54 1.947565845e+01 0.56 1.841815845e+01 0.58 1.741959864e+01 0.60 1.647471982e+01 0.62 1.557894875e+01 0.64 1.472828717e+01 0.66 1.391922168e+01 0.68 1.314865000e+01 0.70 1.241382040e+01 0.72 1.171228147e+01 0.74 1.104184029e+01 0.76 1.040052748e+01 0.78 9.786567785e+00 0.80 9.198355166e+00 0.82 8.634431727e+00 0.84 8.093469684e+00 0.86 7.574255981e+00 0.88 7.075679039e+00 0.90 6.596717331e+00 0.92 6.136429518e+00 0.94 5.693945848e+00 0.96 5.268460691e+00 0.98 4.859226001e+00 1.00 4.465545585e+00 1.02 4.086770074e+00 1.04 3.722292535e+00 1.06 3.375393588e+00 1.08 3.125213582e+00 1.10 2.975852798e+00 1.12 2.895310629e+00 1.14 2.858122200e+00 1.16 2.844248542e+00 1.18 2.838204793e+00 1.20 2.828304691e+00 1.22 2.806007567e+00 1.24 2.765357191e+00 1.26 2.702500241e+00 1.28 2.615275187e+00 1.30 2.502863215e+00 1.32 2.365492715e+00 1.34 2.204190950e+00 1.36 2.020576632e+00 1.38 1.816687721e+00 1.40 1.594839920e+00 1.42 1.357511381e+00 1.44 1.107249919e+00 1.46 8.465994421e-01 1.48 5.780426412e-01 1.50 3.039574459e-01 1.52 2.658497404e-02 1.54 -2.519929042e-01 1.56 -5.298680809e-01 1.58 -8.053142882e-01 1.60 -1.076789893e+00 1.62 -1.342936558e+00 1.64 -1.602574650e+00 1.66 -1.854696122e+00 1.68 -2.098455587e+00 1.70 -2.333160086e+00 1.72 -2.558257986e+00 1.74 -2.773327430e+00 1.76 -2.978064589e+00 1.78 -3.172271981e+00 1.80 -3.355847063e+00 1.82 -3.528771197e+00 1.84 -3.691099157e+00 1.86 -3.842949221e+00 1.88 -3.984493896e+00 1.90 -4.115951344e+00 1.92 -4.237577491e+00 1.94 -4.349658822e+00 1.96 -4.452505875e+00 1.98 -4.546447386e+00 2.00 -4.631825067e+00 2.02 -4.708988997e+00 2.04 -4.778293569e+00 2.06 -4.840093977e+00 2.08 -4.894743163e+00 2.10 -4.942589068e+00 2.12 -4.983972621e+00 2.14 -5.019226057e+00 2.16 -5.048671458e+00 2.18 -5.072619601e+00 2.20 -5.091369074e+00 2.22 -5.105205634e+00 2.24 -5.114401778e+00 2.26 -5.119216497e+00 2.28 -5.119895193e+00 2.30 -5.116669732e+00 2.32 -5.109758860e+00 2.34 -5.099370560e+00 2.36 -5.085704123e+00 2.38 -5.068950572e+00 2.40 -5.049292959e+00 2.42 -5.026906646e+00 2.44 -5.001959579e+00 2.46 -4.974612548e+00 2.48 -4.945019448e+00 2.50 -4.913327519e+00 2.52 -4.879677588e+00 2.54 -4.844204299e+00 2.56 -4.807036335e+00 2.58 -4.768296637e+00 2.60 -4.728102613e+00 2.62 -4.686566338e+00 2.64 -4.643794755e+00 2.66 -4.599889863e+00 2.68 -4.554948904e+00 2.70 -4.509064541e+00 2.72 -4.462325034e+00 2.74 -4.414814404e+00 2.76 -4.366612603e+00 2.78 -4.317795666e+00 2.80 -4.268435868e+00 2.82 -4.218601872e+00 2.84 -4.168358870e+00 2.86 -4.117768725e+00 2.88 -4.066890102e+00 2.90 -4.015778603e+00 2.92 -3.964486886e+00 2.94 -3.913069046e+00 2.96 -3.861592177e+00 2.98 -3.810121641e+00 3.00 -3.758716939e+00 3.02 -3.707432161e+00 3.04 -3.656316393e+00 3.06 -3.605414104e+00 3.08 -3.554765500e+00 3.10 -3.504406851e+00 3.12 -3.454370806e+00 3.14 -3.404686668e+00 3.16 -3.355380664e+00 3.18 -3.306476188e+00 3.20 -3.257994029e+00 3.22 -3.209952581e+00 3.24 -3.162368038e+00 3.26 -3.115254575e+00 3.28 -3.068624517e+00 3.30 -3.022488492e+00 3.32 -2.976855578e+00 3.34 -2.931733431e+00 3.36 -2.887128414e+00 3.38 -2.843045707e+00 3.40 -2.799489413e+00 3.42 -2.756462657e+00 3.44 -2.713967676e+00 3.46 -2.672005899e+00 3.48 -2.630578031e+00 3.50 -2.589684116e+00 3.52 -2.549323610e+00 3.54 -2.509495437e+00 3.56 -2.470198050e+00 3.58 -2.431429478e+00 3.60 -2.393187376e+00 3.62 -2.355469071e+00 3.64 -2.318271596e+00 3.66 -2.281591734e+00 3.68 -2.245426045e+00 3.70 -2.209770898e+00 3.72 -2.174622496e+00 3.74 -2.139976899e+00 3.76 -2.105830042e+00 3.78 -2.072177750e+00 3.80 -2.039015755e+00 3.82 -2.006339700e+00 3.84 -1.974145150e+00 3.86 -1.942427597e+00 3.88 -1.911182465e+00 3.90 -1.880405111e+00 3.92 -1.850090830e+00 3.94 -1.820234853e+00 3.96 -1.790832346e+00 3.98 -1.761878404e+00 4.00 -1.733368034e+00 4.02 -1.705296125e+00 4.04 -1.677657385e+00 4.06 -1.650446233e+00 4.08 -1.623656597e+00 4.10 -1.597281546e+00 4.12 -1.571312621e+00 4.14 -1.545738573e+00 4.16 -1.520542945e+00 4.18 -1.495699299e+00 4.20 -1.471161502e+00 4.22 -1.446843271e+00 4.24 -1.422573639e+00 4.26 -1.397996466e+00 4.28 -1.372336035e+00 4.30 -1.343835043e+00 4.32 -1.308394434e+00 4.34 -1.256414574e+00 4.36 -1.166800135e+00 4.38 -1.003638169e+00 4.40 -7.464160392e-01 4.42 -4.615330195e-01 4.44 -2.575585772e-01 4.46 -1.552375854e-01 4.48 -1.141501898e-01 4.50 -9.942929888e-02 4.52 -9.414936324e-02 4.54 -9.187696020e-02 4.56 -9.051321126e-02 4.58 -8.945353600e-02 4.60 -8.854282838e-02 4.62 -8.774544299e-02 4.64 -8.705388354e-02 4.66 -8.646654932e-02 4.68 -8.598294979e-02 4.70 -8.560278994e-02 4.72 -8.532580542e-02 4.74 -8.515172299e-02 4.76 -8.508023772e-02 4.78 -8.511099016e-02 4.80 -8.524354111e-02 4.82 -8.547734367e-02 4.84 -8.581171224e-02 4.86 -8.624578824e-02 4.88 -8.677850260e-02 4.90 -8.740853474e-02 4.92 -8.785246412e-02 4.94 -8.445760769e-02 4.96 -6.808107821e-02 4.98 -3.167267688e-02 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 6.02 0.000000000e+00 6.04 0.000000000e+00 6.06 0.000000000e+00 6.08 0.000000000e+00 6.10 0.000000000e+00 6.12 0.000000000e+00 6.14 0.000000000e+00 6.16 0.000000000e+00 6.18 0.000000000e+00 6.20 0.000000000e+00 6.22 0.000000000e+00 6.24 0.000000000e+00 6.26 0.000000000e+00 6.28 0.000000000e+00 6.30 0.000000000e+00 6.32 0.000000000e+00 6.34 0.000000000e+00 6.36 0.000000000e+00 6.38 0.000000000e+00 6.40 0.000000000e+00 6.42 0.000000000e+00 6.44 0.000000000e+00 6.46 0.000000000e+00 6.48 0.000000000e+00 6.50 0.000000000e+00 6.52 0.000000000e+00 6.54 0.000000000e+00 6.56 0.000000000e+00 6.58 0.000000000e+00 6.60 0.000000000e+00 6.62 0.000000000e+00 6.64 0.000000000e+00 6.66 0.000000000e+00 6.68 0.000000000e+00 6.70 0.000000000e+00 6.72 0.000000000e+00 6.74 0.000000000e+00 6.76 0.000000000e+00 6.78 0.000000000e+00 6.80 0.000000000e+00 6.82 0.000000000e+00 6.84 0.000000000e+00 6.86 0.000000000e+00 6.88 0.000000000e+00 6.90 0.000000000e+00 6.92 0.000000000e+00 6.94 0.000000000e+00 6.96 0.000000000e+00 6.98 0.000000000e+00 7.00 0.000000000e+00 7.02 0.000000000e+00 7.04 0.000000000e+00 7.06 0.000000000e+00 7.08 0.000000000e+00 7.10 0.000000000e+00 7.12 0.000000000e+00 7.14 0.000000000e+00 7.16 0.000000000e+00 7.18 0.000000000e+00 7.20 0.000000000e+00 7.22 0.000000000e+00 7.24 0.000000000e+00 7.26 0.000000000e+00 7.28 0.000000000e+00 7.30 0.000000000e+00 7.32 0.000000000e+00 7.34 0.000000000e+00 7.36 0.000000000e+00 7.38 0.000000000e+00 7.40 0.000000000e+00 7.42 0.000000000e+00 7.44 0.000000000e+00 7.46 0.000000000e+00 7.48 0.000000000e+00 7.50 0.000000000e+00 7.52 0.000000000e+00 7.54 0.000000000e+00 7.56 0.000000000e+00 7.58 0.000000000e+00 7.60 0.000000000e+00 7.62 0.000000000e+00 7.64 0.000000000e+00 7.66 0.000000000e+00 7.68 0.000000000e+00 7.70 0.000000000e+00 7.72 0.000000000e+00 7.74 0.000000000e+00 7.76 0.000000000e+00 7.78 0.000000000e+00 7.80 0.000000000e+00 7.82 0.000000000e+00 7.84 0.000000000e+00 7.86 0.000000000e+00 7.88 0.000000000e+00 7.90 0.000000000e+00 7.92 0.000000000e+00 7.94 0.000000000e+00 7.96 0.000000000e+00 7.98 0.000000000e+00 8.00 0.000000000e+00 8.02 0.000000000e+00 8.04 0.000000000e+00 8.06 0.000000000e+00 8.08 0.000000000e+00 8.10 0.000000000e+00 8.12 0.000000000e+00 8.14 0.000000000e+00 8.16 0.000000000e+00 8.18 0.000000000e+00 8.20 0.000000000e+00 8.22 0.000000000e+00 8.24 0.000000000e+00 8.26 0.000000000e+00 8.28 0.000000000e+00 8.30 0.000000000e+00 8.32 0.000000000e+00 8.34 0.000000000e+00 8.36 0.000000000e+00 8.38 0.000000000e+00 8.40 0.000000000e+00 8.42 0.000000000e+00 8.44 0.000000000e+00 8.46 0.000000000e+00 8.48 0.000000000e+00 8.50 0.000000000e+00 8.52 0.000000000e+00 8.54 0.000000000e+00 8.56 0.000000000e+00 8.58 0.000000000e+00 8.60 0.000000000e+00 8.62 0.000000000e+00 8.64 0.000000000e+00 8.66 0.000000000e+00 8.68 0.000000000e+00 8.70 0.000000000e+00 8.72 0.000000000e+00 8.74 0.000000000e+00 8.76 0.000000000e+00 8.78 0.000000000e+00 8.80 0.000000000e+00 8.82 0.000000000e+00 8.84 0.000000000e+00 8.86 0.000000000e+00 8.88 0.000000000e+00 8.90 0.000000000e+00 8.92 0.000000000e+00 8.94 0.000000000e+00 8.96 0.000000000e+00 8.98 0.000000000e+00 9.00 0.000000000e+00 9.02 0.000000000e+00 9.04 0.000000000e+00 9.06 0.000000000e+00 9.08 0.000000000e+00 9.10 0.000000000e+00 9.12 0.000000000e+00 9.14 0.000000000e+00 9.16 0.000000000e+00 9.18 0.000000000e+00 9.20 0.000000000e+00 9.22 0.000000000e+00 9.24 0.000000000e+00 9.26 0.000000000e+00 9.28 0.000000000e+00 9.30 0.000000000e+00 9.32 0.000000000e+00 9.34 0.000000000e+00 9.36 0.000000000e+00 9.38 0.000000000e+00 9.40 0.000000000e+00 9.42 0.000000000e+00 9.44 0.000000000e+00 9.46 0.000000000e+00 9.48 0.000000000e+00 9.50 0.000000000e+00 9.52 0.000000000e+00 9.54 0.000000000e+00 9.56 0.000000000e+00 9.58 0.000000000e+00 9.60 0.000000000e+00 9.62 0.000000000e+00 9.64 0.000000000e+00 9.66 0.000000000e+00 9.68 0.000000000e+00 9.70 0.000000000e+00 9.72 0.000000000e+00 9.74 0.000000000e+00 9.76 0.000000000e+00 9.78 0.000000000e+00 9.80 0.000000000e+00 9.82 0.000000000e+00 9.84 0.000000000e+00 9.86 0.000000000e+00 9.88 0.000000000e+00 9.90 0.000000000e+00 9.92 0.000000000e+00 9.94 0.000000000e+00 9.96 0.000000000e+00 9.98 0.000000000e+00 10.00 0.000000000e+00