# 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 = TaV2 # 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 2024-03-01 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 9.995955154e+01 1.06 9.470096599e+01 1.08 8.967404768e+01 1.10 8.486941279e+01 1.12 8.027804018e+01 1.14 7.589125777e+01 1.16 7.170072932e+01 1.18 6.769844185e+01 1.20 6.387669340e+01 1.22 6.022808132e+01 1.24 5.674549097e+01 1.26 5.342208484e+01 1.28 5.025129211e+01 1.30 4.722679855e+01 1.32 4.434253681e+01 1.34 4.159267712e+01 1.36 3.897161826e+01 1.38 3.647397892e+01 1.40 3.409458939e+01 1.42 3.182848347e+01 1.44 2.967089083e+01 1.46 2.761722951e+01 1.48 2.566309880e+01 1.50 2.380427233e+01 1.52 2.203669143e+01 1.54 2.035645877e+01 1.56 1.875983217e+01 1.58 1.724321873e+01 1.60 1.580316909e+01 1.62 1.443637195e+01 1.64 1.313964883e+01 1.66 1.190994894e+01 1.68 1.074434428e+01 1.70 9.640024999e+00 1.72 8.594294779e+00 1.74 7.604566524e+00 1.76 6.668358140e+00 1.78 5.783288494e+00 1.80 4.947073527e+00 1.82 4.157522504e+00 1.84 3.412534413e+00 1.86 2.710094494e+00 1.88 2.048270905e+00 1.90 1.425211504e+00 1.92 8.391407625e-01 1.94 2.883567878e-01 1.96 -2.287715371e-01 1.98 -7.138073080e-01 2.00 -1.168248249e+00 2.02 -1.593529262e+00 2.04 -1.991024877e+00 2.06 -2.362051614e+00 2.08 -2.707870250e+00 2.10 -3.029688002e+00 2.12 -3.328660626e+00 2.14 -3.605894435e+00 2.16 -3.862448243e+00 2.18 -4.099335229e+00 2.20 -4.317524734e+00 2.22 -4.517943982e+00 2.24 -4.701479745e+00 2.26 -4.868979935e+00 2.28 -5.021255135e+00 2.30 -5.159080074e+00 2.32 -5.283195039e+00 2.34 -5.394307241e+00 2.36 -5.493092117e+00 2.38 -5.580194587e+00 2.40 -5.656230257e+00 2.42 -5.721786584e+00 2.44 -5.777423984e+00 2.46 -5.823676900e+00 2.48 -5.861054834e+00 2.50 -5.890043332e+00 2.52 -5.911104932e+00 2.54 -5.924680075e+00 2.56 -5.931187988e+00 2.58 -5.931027525e+00 2.60 -5.924577983e+00 2.62 -5.912199888e+00 2.64 -5.894235757e+00 2.66 -5.871010833e+00 2.68 -5.842833801e+00 2.70 -5.809997487e+00 2.72 -5.772779541e+00 2.74 -5.731443107e+00 2.76 -5.686237488e+00 2.78 -5.637398808e+00 2.80 -5.585150674e+00 2.82 -5.529704847e+00 2.84 -5.471261919e+00 2.86 -5.410012021e+00 2.88 -5.346135539e+00 2.90 -5.279803877e+00 2.92 -5.211180247e+00 2.94 -5.140420509e+00 2.96 -5.067668710e+00 2.98 -4.992608472e+00 3.00 -4.914509326e+00 3.02 -4.836344689e+00 3.04 -4.756739933e+00 3.06 -4.675829612e+00 3.08 -4.593748714e+00 3.10 -4.510633904e+00 3.12 -4.426624736e+00 3.14 -4.341864819e+00 3.16 -4.256502850e+00 3.18 -4.170693486e+00 3.20 -4.084597966e+00 3.22 -3.998384421e+00 3.24 -3.912227779e+00 3.26 -3.826309221e+00 3.28 -3.740815100e+00 3.30 -3.655935303e+00 3.32 -3.571861036e+00 3.34 -3.488782067e+00 3.36 -3.406883486e+00 3.38 -3.326342106e+00 3.40 -3.247322668e+00 3.42 -3.169974033e+00 3.44 -3.094425599e+00 3.46 -3.020784163e+00 3.48 -2.949131449e+00 3.50 -2.879522480e+00 3.52 -2.811984935e+00 3.54 -2.746519542e+00 3.56 -2.683101514e+00 3.58 -2.621682925e+00 3.60 -2.562195900e+00 3.62 -2.504556388e+00 3.64 -2.448668315e+00 3.66 -2.394427848e+00 3.68 -2.341727534e+00 3.70 -2.290460117e+00 3.72 -2.240521847e+00 3.74 -2.191815166e+00 3.76 -2.144250709e+00 3.78 -2.097748599e+00 3.80 -2.052239077e+00 3.82 -2.007662540e+00 3.84 -1.963969087e+00 3.86 -1.921117698e+00 3.88 -1.879075166e+00 3.90 -1.837814904e+00 3.92 -1.797315725e+00 3.94 -1.757560683e+00 3.96 -1.718536037e+00 3.98 -1.680230354e+00 4.00 -1.642633795e+00 4.02 -1.605737547e+00 4.04 -1.569533414e+00 4.06 -1.534013519e+00 4.08 -1.499170115e+00 4.10 -1.464995459e+00 4.12 -1.431481744e+00 4.14 -1.398621062e+00 4.16 -1.366405393e+00 4.18 -1.334826603e+00 4.20 -1.303876449e+00 4.22 -1.273546595e+00 4.24 -1.243828616e+00 4.26 -1.214714016e+00 4.28 -1.186194237e+00 4.30 -1.158260672e+00 4.32 -1.130904674e+00 4.34 -1.104117569e+00 4.36 -1.077890662e+00 4.38 -1.052215250e+00 4.40 -1.027082629e+00 4.42 -1.002484102e+00 4.44 -9.784109864e-01 4.46 -9.548546226e-01 4.48 -9.318063796e-01 4.50 -9.092576615e-01 4.52 -8.871999139e-01 4.54 -8.656246294e-01 4.56 -8.445233523e-01 4.58 -8.238876841e-01 4.60 -8.037092874e-01 4.62 -7.839798908e-01 4.64 -7.646912918e-01 4.66 -7.458353616e-01 4.68 -7.274040472e-01 4.70 -7.093893754e-01 4.72 -6.917834550e-01 4.74 -6.745784796e-01 4.76 -6.577667298e-01 4.78 -6.413405754e-01 4.80 -6.252924774e-01 4.82 -6.096149893e-01 4.84 -5.943007590e-01 4.86 -5.793425299e-01 4.88 -5.647331423e-01 4.90 -5.504655341e-01 4.92 -5.365327418e-01 4.94 -5.229279012e-01 4.96 -5.096442482e-01 4.98 -4.966751187e-01 5.00 -4.840139495e-01 5.02 -4.716542782e-01 5.04 -4.595897431e-01 5.06 -4.478140838e-01 5.08 -4.363211407e-01 5.10 -4.251048546e-01 5.12 -4.141477231e-01 5.14 -4.026805087e-01 5.16 -3.875395803e-01 5.18 -3.660905228e-01 5.20 -3.492454242e-01 5.22 -3.403731851e-01 5.24 -3.317115348e-01 5.26 -3.232560315e-01 5.28 -3.150023049e-01 5.30 -3.069460564e-01 5.32 -2.990830583e-01 5.34 -2.914091542e-01 5.36 -2.839202582e-01 5.38 -2.766123544e-01 5.40 -2.694814970e-01 5.42 -2.625238093e-01 5.44 -2.557354835e-01 5.46 -2.491127799e-01 5.48 -2.426520267e-01 5.50 -2.363496192e-01 5.52 -2.302020188e-01 5.54 -2.242057533e-01 5.56 -2.183574151e-01 5.58 -2.126536614e-01 5.60 -2.070912130e-01 5.62 -2.016668538e-01 5.64 -1.963774299e-01 5.66 -1.912198489e-01 5.68 -1.861910792e-01 5.70 -1.812881492e-01 5.72 -1.765081464e-01 5.74 -1.718482166e-01 5.76 -1.673055635e-01 5.78 -1.628774472e-01 5.80 -1.585611839e-01 5.82 -1.543541451e-01 5.84 -1.502537563e-01 5.86 -1.462574966e-01 5.88 -1.423628980e-01 5.90 -1.385675441e-01 5.92 -1.344440587e-01 5.94 -1.247227324e-01 5.96 -9.716467545e-02 5.98 -4.397529432e-02 6.00 -4.338607305e-24