# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = NbZr2 # 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 2022-05-24 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 1.450395935e+02 0.98 1.396324412e+02 1.00 1.345691658e+02 1.02 1.299468326e+02 1.04 1.258545044e+02 1.06 1.221073606e+02 1.08 1.186573889e+02 1.10 1.154391226e+02 1.12 1.124866024e+02 1.14 1.098386366e+02 1.16 1.074468934e+02 1.18 1.052258684e+02 1.20 1.031156006e+02 1.22 1.010913218e+02 1.24 9.911327065e+01 1.26 9.729415722e+01 1.28 9.559165798e+01 1.30 9.400632926e+01 1.32 9.252023107e+01 1.34 9.111765156e+01 1.36 8.979383885e+01 1.38 8.855563064e+01 1.40 8.739955800e+01 1.42 8.628996969e+01 1.44 8.519796344e+01 1.46 8.414654877e+01 1.48 8.315651383e+01 1.50 8.223924972e+01 1.52 8.140607527e+01 1.54 8.065980465e+01 1.56 8.000503298e+01 1.58 7.944253669e+01 1.60 7.896108430e+01 1.62 7.853993168e+01 1.64 7.817403534e+01 1.66 7.785222366e+01 1.68 7.755829335e+01 1.70 7.728376091e+01 1.72 7.703796987e+01 1.74 7.680302290e+01 1.76 7.662104372e+01 1.78 7.645296981e+01 1.80 7.628762330e+01 1.82 7.612380048e+01 1.84 7.595015894e+01 1.86 7.576124054e+01 1.88 7.556129912e+01 1.90 7.535804223e+01 1.92 7.516565657e+01 1.94 7.499899145e+01 1.96 7.486316115e+01 1.98 7.475449640e+01 2.00 7.466755757e+01 2.02 7.458234043e+01 2.04 7.450922342e+01 2.06 7.443908623e+01 2.08 7.112824265e+01 2.10 6.657940745e+01 2.12 6.333296767e+01 2.14 4.967390018e+01 2.16 3.104761708e+01 2.18 1.877909046e+01 2.20 1.090914748e+01 2.22 5.991072953e+00 2.24 2.947855926e+00 2.26 1.062249100e+00 2.28 -1.236976139e-01 2.30 -8.796474783e-01 2.32 -1.379553952e+00 2.34 -1.763602237e+00 2.36 -2.137307593e+00 2.38 -2.569842835e+00 2.40 -3.052870585e+00 2.42 -3.544973490e+00 2.44 -4.005349674e+00 2.46 -4.305075425e+00 2.48 -4.505471485e+00 2.50 -4.722839898e+00 2.52 -4.937348551e+00 2.54 -5.136972510e+00 2.56 -5.313763162e+00 2.58 -5.465250221e+00 2.60 -5.593739033e+00 2.62 -5.704042811e+00 2.64 -5.801223376e+00 2.66 -5.888276769e+00 2.68 -5.966925039e+00 2.70 -6.030047186e+00 2.72 -6.062210399e+00 2.74 -6.051672543e+00 2.76 -5.990897021e+00 2.78 -5.904075917e+00 2.80 -5.820852639e+00 2.82 -5.746608885e+00 2.84 -5.687340251e+00 2.86 -5.648180228e+00 2.88 -5.630394950e+00 2.90 -5.631800072e+00 2.92 -5.648447686e+00 2.94 -5.675254908e+00 2.96 -5.707080349e+00 2.98 -5.738736934e+00 3.00 -5.766106506e+00 3.02 -5.788799229e+00 3.04 -5.807287608e+00 3.06 -5.822402183e+00 3.08 -5.836014217e+00 3.10 -5.850055406e+00 3.12 -5.866886988e+00 3.14 -5.884100214e+00 3.16 -5.895123132e+00 3.18 -5.894701343e+00 3.20 -5.873233483e+00 3.22 -5.828731677e+00 3.24 -5.758802573e+00 3.26 -5.676719227e+00 3.28 -5.595529979e+00 3.30 -5.515829214e+00 3.32 -5.439883821e+00 3.34 -5.371296123e+00 3.36 -5.313201546e+00 3.38 -5.265423889e+00 3.40 -5.226448421e+00 3.42 -5.193599785e+00 3.44 -5.163649085e+00 3.46 -5.133241710e+00 3.48 -5.099271050e+00 3.50 -5.058357851e+00 3.52 -5.009263386e+00 3.54 -4.952823518e+00 3.56 -4.890147269e+00 3.58 -4.822697548e+00 3.60 -4.751885181e+00 3.62 -4.679628460e+00 3.64 -4.608082787e+00 3.66 -4.538832035e+00 3.68 -4.469102315e+00 3.70 -4.393656716e+00 3.72 -4.306969538e+00 3.74 -4.203326785e+00 3.76 -4.075418558e+00 3.78 -3.914861020e+00 3.80 -3.708812872e+00 3.82 -3.474473976e+00 3.84 -3.221461364e+00 3.86 -2.950486847e+00 3.88 -2.664070108e+00 3.90 -2.365072339e+00 3.92 -2.056496766e+00 3.94 -1.738656294e+00 3.96 -1.447594417e+00 3.98 -1.124569109e+00 4.00 -8.108321765e-01 4.02 -5.070209356e-01 4.04 -2.138219412e-01 4.06 6.612643931e-02 4.08 3.288392490e-01 4.10 5.711990436e-01 4.12 7.907706383e-01 4.14 9.860248979e-01 4.16 1.156426954e+00 4.18 1.302357558e+00 4.20 1.424990056e+00 4.22 1.526131813e+00 4.24 1.608278350e+00 4.26 1.674970718e+00 4.28 1.729437851e+00 4.30 1.774266981e+00 4.32 1.811431029e+00 4.34 1.842343556e+00 4.36 1.868064758e+00 4.38 1.889369731e+00 4.40 1.906783145e+00 4.42 1.920598660e+00 4.44 1.930880129e+00 4.46 1.937441492e+00 4.48 1.939812611e+00 4.50 1.937412687e+00 4.52 1.929835629e+00 4.54 1.917035847e+00 4.56 1.899466839e+00 4.58 1.878022268e+00 4.60 1.854032383e+00 4.62 1.829229262e+00 4.64 1.805665911e+00 4.66 1.785592530e+00 4.68 1.771282434e+00 4.70 1.764815624e+00 4.72 1.767815788e+00 4.74 1.780806993e+00 4.76 1.801998564e+00 4.78 1.828552988e+00 4.80 1.857486673e+00 4.82 1.885954851e+00 4.84 1.911466622e+00 4.86 1.932042368e+00 4.88 1.946312320e+00 4.90 1.953561731e+00 4.92 1.953727971e+00 4.94 1.947357556e+00 4.96 1.935449090e+00 4.98 1.918922248e+00 5.00 1.898347028e+00 5.02 1.874015141e+00 5.04 1.846000941e+00 5.06 1.814188834e+00 5.08 1.778294390e+00 5.10 1.737881956e+00 5.12 1.692378631e+00 5.14 1.641087417e+00 5.16 1.583218458e+00 5.18 1.518862793e+00 5.20 1.449733996e+00 5.22 1.378072991e+00 5.24 1.306309483e+00 5.26 1.236960720e+00 5.28 1.172659874e+00 5.30 1.116071271e+00 5.32 1.069819670e+00 5.34 1.036437056e+00 5.36 1.018321424e+00 5.38 1.013044396e+00 5.40 1.006200199e+00 5.42 9.962476997e-01 5.44 9.828099284e-01 5.46 9.655070935e-01 5.48 9.441775026e-01 5.50 9.191390945e-01 5.52 8.907733405e-01 5.54 8.594640785e-01 5.56 8.255970731e-01 5.58 7.895607710e-01 5.60 7.517470980e-01 5.62 7.125512797e-01 5.64 6.723719045e-01 5.66 6.316109634e-01 5.68 5.906730007e-01 5.70 5.499656866e-01 5.72 5.098672466e-01 5.74 4.705664094e-01 5.76 4.321795143e-01 5.78 3.948230645e-01 5.80 3.586136070e-01 5.82 3.236672642e-01 5.84 2.900996922e-01 5.86 2.580254725e-01 5.88 2.275583435e-01 5.90 1.988109286e-01 5.92 1.718948772e-01 5.94 1.469210679e-01 5.96 1.239964371e-01 5.98 1.031554131e-01 6.00 8.436045526e-02