# 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 = 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 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 3.108482377e+02 1.12 2.879248795e+02 1.14 2.668297660e+02 1.16 2.473882857e+02 1.18 2.294381266e+02 1.20 2.128452828e+02 1.22 1.975009594e+02 1.24 1.833085054e+02 1.26 1.701733936e+02 1.28 1.579999074e+02 1.30 1.466950095e+02 1.32 1.361775449e+02 1.34 1.263843452e+02 1.36 1.172668425e+02 1.38 1.087844517e+02 1.40 1.008980281e+02 1.42 9.356486815e+01 1.44 8.674026765e+01 1.46 8.038352524e+01 1.48 7.446303693e+01 1.50 6.895088970e+01 1.52 6.381688814e+01 1.54 5.903283363e+01 1.56 5.457264207e+01 1.58 5.041272386e+01 1.60 4.653091344e+01 1.62 4.290668091e+01 1.64 3.952217473e+01 1.66 3.636200161e+01 1.68 3.341180944e+01 1.70 3.065803460e+01 1.72 2.808871321e+01 1.74 2.569315698e+01 1.76 2.346039826e+01 1.78 2.137854625e+01 1.80 1.943599332e+01 1.82 1.762289701e+01 1.84 1.593131107e+01 1.86 1.435424294e+01 1.88 1.288489246e+01 1.90 1.151666101e+01 1.92 1.024352643e+01 1.94 9.060137671e+00 1.96 7.961513126e+00 1.98 6.942662898e+00 2.00 5.998363927e+00 2.02 5.123134212e+00 2.04 4.311393239e+00 2.06 3.557795922e+00 2.08 2.857586655e+00 2.10 2.206738363e+00 2.12 1.601747894e+00 2.14 1.039242479e+00 2.16 5.157531375e-01 2.18 2.789031232e-02 2.20 -4.271862249e-01 2.22 -8.514302034e-01 2.24 -1.245969835e+00 2.26 -1.611459990e+00 2.28 -1.948464544e+00 2.30 -2.257759313e+00 2.32 -2.540555343e+00 2.34 -2.798644384e+00 2.36 -3.034404509e+00 2.38 -3.250592817e+00 2.40 -3.449961940e+00 2.42 -3.634894249e+00 2.44 -3.805965154e+00 2.46 -3.963724904e+00 2.48 -4.109852641e+00 2.50 -4.245270467e+00 2.52 -4.369076243e+00 2.54 -4.481126151e+00 2.56 -4.581774183e+00 2.58 -4.671433142e+00 2.60 -4.750637295e+00 2.62 -4.820043316e+00 2.64 -4.880205514e+00 2.66 -4.931753835e+00 2.68 -4.975346905e+00 2.70 -5.011689924e+00 2.72 -5.041663957e+00 2.74 -5.065526692e+00 2.76 -5.083441149e+00 2.78 -5.095561569e+00 2.80 -5.102050391e+00 2.82 -5.103080263e+00 2.84 -5.098830231e+00 2.86 -5.089478456e+00 2.88 -5.075194118e+00 2.90 -5.056130461e+00 2.92 -5.032420803e+00 2.94 -5.004179734e+00 2.96 -4.971511225e+00 2.98 -4.934524663e+00 3.00 -4.893354904e+00 3.02 -4.848187394e+00 3.04 -4.799258731e+00 3.06 -4.746849822e+00 3.08 -4.691261895e+00 3.10 -4.632786825e+00 3.12 -4.571713067e+00 3.14 -4.508357949e+00 3.16 -4.443115582e+00 3.18 -4.376484362e+00 3.20 -4.309045418e+00 3.22 -4.241390051e+00 3.24 -4.174025130e+00 3.26 -4.107298719e+00 3.28 -4.041372864e+00 3.30 -3.976244405e+00 3.32 -3.911793488e+00 3.34 -3.847836249e+00 3.36 -3.784168692e+00 3.38 -3.720590324e+00 3.40 -3.656918128e+00 3.42 -3.592988378e+00 3.44 -3.528653505e+00 3.46 -3.463776861e+00 3.48 -3.398227337e+00 3.50 -3.331874969e+00 3.52 -3.264588192e+00 3.54 -3.196233152e+00 3.56 -3.126675806e+00 3.58 -3.055787487e+00 3.60 -2.983455163e+00 3.62 -2.909597063e+00 3.64 -2.834183939e+00 3.66 -2.757263956e+00 3.68 -2.678986770e+00 3.70 -2.599619857e+00 3.72 -2.519549330e+00 3.74 -2.439259689e+00 3.76 -2.359293936e+00 3.78 -2.280202950e+00 3.80 -2.202497035e+00 3.82 -2.126611455e+00 3.84 -2.052891316e+00 3.86 -1.981592851e+00 3.88 -1.912898338e+00 3.90 -1.846926676e+00 3.92 -1.783749463e+00 3.94 -1.723399447e+00 3.96 -1.665876204e+00 3.98 -1.611149410e+00 4.00 -1.559161417e+00 4.02 -1.509830355e+00 4.04 -1.463051513e+00 4.06 -1.418708024e+00 4.08 -1.376665570e+00 4.10 -1.336783608e+00 4.12 -1.298917846e+00 4.14 -1.262924020e+00 4.16 -1.228661049e+00 4.18 -1.195993493e+00 4.20 -1.164793323e+00 4.22 -1.134941075e+00 4.24 -1.106326501e+00 4.26 -1.078848832e+00 4.28 -1.052416626e+00 4.30 -1.026947425e+00 4.32 -1.002367279e+00 4.34 -9.786101106e-01 4.36 -9.556170317e-01 4.38 -9.333356727e-01 4.40 -9.117195196e-01 4.42 -8.907272372e-01 4.44 -8.703220691e-01 4.46 -8.504712966e-01 4.48 -8.311457096e-01 4.50 -8.123191441e-01 4.52 -7.939680827e-01 4.54 -7.760712833e-01 4.56 -7.586094436e-01 4.58 -7.415649170e-01 4.60 -7.249214562e-01 4.62 -7.086639743e-01 4.64 -6.927783344e-01 4.66 -6.772511648e-01 4.68 -6.620696743e-01 4.70 -6.472214867e-01 4.72 -6.326932649e-01 4.74 -6.184756361e-01 4.76 -6.045550308e-01 4.78 -5.909191515e-01 4.80 -5.775553140e-01 4.82 -5.644502853e-01 4.84 -5.515901036e-01 4.86 -5.389599128e-01 4.88 -5.265437765e-01 4.90 -5.143245214e-01 4.92 -5.022835771e-01 4.94 -4.904008745e-01 4.96 -4.786547800e-01 4.98 -4.670221379e-01 5.00 -4.554784196e-01 5.02 -4.439980753e-01 5.04 -4.325551084e-01 5.06 -4.211239385e-01 5.08 -4.096806280e-01 5.10 -3.982044328e-01 5.12 -3.866797789e-01 5.14 -3.750984033e-01 5.16 -3.634617209e-01 5.18 -3.517828417e-01 5.20 -3.400882181e-01 5.22 -3.284181350e-01 5.24 -3.168240025e-01 5.26 -3.053683484e-01 5.28 -2.941239038e-01 5.30 -2.831654983e-01 5.32 -2.725643773e-01 5.34 -2.623829469e-01 5.36 -2.526703864e-01 5.38 -2.434600839e-01 5.40 -2.347686474e-01 5.42 -2.265967922e-01 5.44 -2.189313202e-01 5.46 -2.117479866e-01 5.48 -2.050145368e-01 5.50 -1.986936421e-01 5.52 -1.927454133e-01 5.54 -1.871293679e-01 5.56 -1.818058737e-01 5.58 -1.767370439e-01 5.60 -1.718872541e-01 5.62 -1.672232989e-01 5.64 -1.627143569e-01 5.66 -1.583317635e-01 5.68 -1.540487407e-01 5.70 -1.498400656e-01 5.72 -1.456817662e-01 5.74 -1.415508396e-01 5.76 -1.374250601e-01 5.78 -1.332828606e-01 5.80 -1.291033385e-01 5.82 -1.248663924e-01 5.84 -1.205530213e-01 5.86 -1.161457964e-01 5.88 -1.116295062e-01 5.90 -1.069919753e-01 5.92 -1.022250469e-01 5.94 -9.732563348e-02 5.96 -9.229677314e-02 5.98 -8.714859095e-02 6.00 -8.189902679e-02