# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Zr # implementation = 2004--Zhou-X-W--Zr--LAMMPS--ipr2 # 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 2022-05-24 r Zr Zr 0.02 1.379970213e+04 0.04 6.897199267e+03 0.06 4.596364978e+03 0.08 3.445947833e+03 0.10 2.755697546e+03 0.12 2.295530689e+03 0.14 1.966840076e+03 0.16 1.720322116e+03 0.18 1.528585925e+03 0.20 1.375196973e+03 0.22 1.249696921e+03 0.24 1.145113544e+03 0.26 1.056619917e+03 0.28 9.807682376e+02 0.30 9.150301150e+02 0.32 8.575092578e+02 0.34 8.067555602e+02 0.36 7.616411624e+02 0.38 7.212756486e+02 0.40 6.849466861e+02 0.42 6.520776248e+02 0.44 6.221966600e+02 0.46 5.949140400e+02 0.48 5.699049717e+02 0.50 5.466739237e+02 0.52 5.171225905e+02 0.54 4.889276373e+02 0.56 4.622277568e+02 0.58 4.369434879e+02 0.60 4.129996696e+02 0.62 3.903252025e+02 0.64 3.688528230e+02 0.66 3.485188900e+02 0.68 3.292631831e+02 0.70 3.110287130e+02 0.72 2.937615421e+02 0.74 2.774106155e+02 0.76 2.619276022e+02 0.78 2.472667455e+02 0.80 2.333847217e+02 0.82 2.202405071e+02 0.84 2.077952530e+02 0.86 1.960121676e+02 0.88 1.848564048e+02 0.90 1.742949591e+02 0.92 1.642965666e+02 0.94 1.548316117e+02 0.96 1.458720389e+02 0.98 1.373912693e+02 1.00 1.293641222e+02 1.02 1.217667404e+02 1.04 1.145765205e+02 1.06 1.077720459e+02 1.08 1.013330242e+02 1.10 9.524022807e+01 1.12 8.947543865e+01 1.14 8.402139258e+01 1.16 7.886173165e+01 1.18 7.398095519e+01 1.20 6.936437495e+01 1.22 6.499807247e+01 1.24 6.086885862e+01 1.26 5.696423575e+01 1.28 5.327212357e+01 1.30 4.978123917e+01 1.32 4.648119140e+01 1.34 4.336209824e+01 1.36 4.041456411e+01 1.38 3.762965751e+01 1.40 3.499888967e+01 1.42 3.251419390e+01 1.44 3.016790598e+01 1.46 2.795274523e+01 1.48 2.586180368e+01 1.50 2.388880759e+01 1.52 2.202811442e+01 1.54 2.027431921e+01 1.56 1.862222477e+01 1.58 1.706683810e+01 1.60 1.560336637e+01 1.62 1.422721252e+01 1.64 1.293397057e+01 1.66 1.171942068e+01 1.68 1.057952399e+01 1.70 9.510417407e+00 1.72 8.508408163e+00 1.74 7.569968433e+00 1.76 6.691729848e+00 1.78 5.870478033e+00 1.80 5.103147166e+00 1.82 4.386814578e+00 1.84 3.718695420e+00 1.86 3.096137403e+00 1.88 2.516615632e+00 1.90 1.977727547e+00 1.92 1.477187969e+00 1.94 1.012824269e+00 1.96 5.825716580e-01 1.98 1.844686171e-01 2.00 -1.833475521e-01 2.02 -5.226450322e-01 2.04 -8.351016616e-01 2.06 -1.122308967e+00 2.08 -1.385776059e+00 2.10 -1.626933389e+00 2.12 -1.847136373e+00 2.14 -2.047668875e+00 2.16 -2.229746570e+00 2.18 -2.394520160e+00 2.20 -2.543078479e+00 2.22 -2.676451464e+00 2.24 -2.795613005e+00 2.26 -2.901483682e+00 2.28 -2.994933379e+00 2.30 -3.076783795e+00 2.32 -3.147810838e+00 2.34 -3.208746923e+00 2.36 -3.260283158e+00 2.38 -3.303071443e+00 2.40 -3.337726466e+00 2.42 -3.364827612e+00 2.44 -3.384920785e+00 2.46 -3.398520140e+00 2.48 -3.406109743e+00 2.50 -3.408145143e+00 2.52 -3.405054876e+00 2.54 -3.397241894e+00 2.56 -3.385084927e+00 2.58 -3.368939780e+00 2.60 -3.349140560e+00 2.62 -3.326000851e+00 2.64 -3.299814828e+00 2.66 -3.270858312e+00 2.68 -3.239389780e+00 2.70 -3.205651317e+00 2.72 -3.169869523e+00 2.74 -3.132256374e+00 2.76 -3.093010042e+00 2.78 -3.052315664e+00 2.80 -3.010346084e+00 2.82 -2.967262546e+00 2.84 -2.923215354e+00 2.86 -2.878344504e+00 2.88 -2.832780272e+00 2.90 -2.786643782e+00 2.92 -2.740047532e+00 2.94 -2.693095905e+00 2.96 -2.645885643e+00 2.98 -2.598506302e+00 3.00 -2.551040677e+00 3.02 -2.503565206e+00 3.04 -2.456150359e+00 3.06 -2.408860992e+00 3.08 -2.361756697e+00 3.10 -2.314892117e+00 3.12 -2.268317262e+00 3.14 -2.222077789e+00 3.16 -2.176215279e+00 3.18 -2.130767496e+00 3.20 -2.085768625e+00 3.22 -2.041249509e+00 3.24 -1.997237860e+00 3.26 -1.953758464e+00 3.28 -1.910833376e+00 3.30 -1.868482103e+00 3.32 -1.826721770e+00 3.34 -1.785567287e+00 3.36 -1.745031499e+00 3.38 -1.705125328e+00 3.40 -1.665857911e+00 3.42 -1.627236725e+00 3.44 -1.589267707e+00 3.46 -1.551955368e+00 3.48 -1.515302895e+00 3.50 -1.479312257e+00 3.52 -1.443984291e+00 3.54 -1.409318795e+00 3.56 -1.375314610e+00 3.58 -1.341969696e+00 3.60 -1.309281206e+00 3.62 -1.277245552e+00 3.64 -1.245858472e+00 3.66 -1.215115090e+00 3.68 -1.185009970e+00 3.70 -1.155537169e+00 3.72 -1.126690289e+00 3.74 -1.098462521e+00 3.76 -1.070846687e+00 3.78 -1.043835283e+00 3.80 -1.017420517e+00 3.82 -9.915943407e-01 3.84 -9.663484862e-01 3.86 -9.416744945e-01 3.88 -9.175637448e-01 3.90 -8.940074810e-01 3.92 -8.709968364e-01 3.94 -8.485228565e-01 3.96 -8.265765207e-01 3.98 -8.051487617e-01 4.00 -7.842304839e-01 4.02 -7.638125801e-01 4.04 -7.438859469e-01 4.06 -7.244414990e-01 4.08 -7.054701819e-01 4.10 -6.869629838e-01 4.12 -6.689109456e-01 4.14 -6.513051704e-01 4.16 -6.341368316e-01 4.18 -6.173971795e-01 4.20 -6.010775472e-01 4.22 -5.851693549e-01 4.24 -5.696641128e-01 4.26 -5.545534228e-01 4.28 -5.398289793e-01 4.30 -5.254825673e-01 4.32 -5.115060605e-01 4.34 -4.978914164e-01 4.36 -4.846306713e-01 4.38 -4.717159323e-01 4.40 -4.591393692e-01 4.42 -4.468932047e-01 4.44 -4.349697034e-01 4.46 -4.233611610e-01 4.48 -4.120598936e-01 4.50 -4.010582276e-01 4.52 -3.903484919e-01 4.54 -3.799230130e-01 4.56 -3.697741142e-01 4.58 -3.598941204e-01 4.60 -3.502753681e-01 4.62 -3.409102241e-01 4.64 -3.317911097e-01 4.66 -3.229105330e-01 4.68 -3.142611271e-01 4.70 -3.058356918e-01 4.72 -2.976272381e-01 4.74 -2.896290316e-01 4.76 -2.818346319e-01 4.78 -2.742379249e-01 4.80 -2.668331466e-01 4.82 -2.596148946e-01 4.84 -2.525781287e-01 4.86 -2.457181596e-01 4.88 -2.390306270e-01 4.90 -2.325114697e-01 4.92 -2.261568891e-01 4.94 -2.199633107e-01 4.96 -2.139273434e-01 4.98 -2.080457415e-01 5.00 -2.023153698e-01 5.02 -1.967331728e-01 5.04 -1.912961490e-01 5.06 -1.860013318e-01 5.08 -1.808457734e-01 5.10 -1.758265354e-01 5.12 -1.709406823e-01 5.14 -1.661852781e-01 5.16 -1.615573867e-01 5.18 -1.570540726e-01 5.20 -1.526724043e-01 5.22 -1.484094575e-01 5.24 -1.442623194e-01 5.26 -1.402280924e-01 5.28 -1.363038979e-01 5.30 -1.324868798e-01 5.32 -1.287742075e-01 5.34 -1.251630779e-01 5.36 -1.216507175e-01 5.38 -1.182343829e-01 5.40 -1.149113621e-01 5.42 -1.116789732e-01 5.44 -1.085345643e-01 5.46 -1.054755120e-01 5.48 -1.024992192e-01 5.50 -9.960311339e-02 5.52 -9.678464307e-02 5.54 -9.404127475e-02 5.56 -9.137048914e-02 5.58 -8.876977699e-02 5.60 -8.623663468e-02 5.62 -8.376855944e-02 5.64 -8.136304441e-02 5.66 -7.901757349e-02 5.68 -7.672961617e-02 5.70 -7.449662239e-02 5.72 -7.231601763e-02 5.74 -7.018519826e-02 5.76 -6.810152764e-02 5.78 -6.606233299e-02 5.80 -6.406490344e-02 5.82 -6.210648975e-02 5.84 -6.018430364e-02 5.86 -5.829543093e-02 5.88 -5.643699462e-02 5.90 -5.460615855e-02 5.92 -5.280008796e-02 5.94 -5.101597180e-02 5.96 -4.925105140e-02 5.98 -4.750265639e-02 6.00 -4.576824844e-02 6.02 -4.404547328e-02 6.04 -4.233222094e-02 6.06 -4.062669381e-02 6.08 -3.892748128e-02 6.10 -3.723363882e-02 6.12 -3.554476843e-02 6.14 -3.386109636e-02 6.16 -3.218354271e-02 6.18 -3.051377671e-02 6.20 -2.885425114e-02 6.22 -2.720820889e-02 6.24 -2.557965580e-02 6.26 -2.397329523e-02 6.28 -2.239442237e-02 6.30 -2.084877947e-02 6.32 -1.934237679e-02 6.34 -1.788128783e-02 6.36 -1.647143053e-02 6.38 -1.511834822e-02 6.40 -1.382700501e-02 6.42 -1.260160929e-02 6.44 -1.144547641e-02 6.46 -1.036093850e-02 6.48 -9.349304283e-03 6.50 -8.410868041e-03 6.52 -7.544962636e-03 6.54 -6.750048584e-03 6.56 -6.023829637e-03 6.58 -5.363384538e-03 6.60 -4.765305351e-03 6.62 -4.225833891e-03 6.64 -3.740989648e-03 6.66 -3.306684467e-03 6.68 -2.918821155e-03 6.70 -2.573374781e-03 6.72 -2.266456762e-03 6.74 -1.994362782e-03 6.76 -1.753606195e-03 6.78 -1.540938945e-03 6.80 -1.353362068e-03 6.82 -1.188127890e-03 6.84 -1.042735776e-03 6.86 -9.149231432e-04 6.88 -8.026531454e-04 6.90 -7.041002104e-04 6.92 -6.176343863e-04 6.94 -5.418052068e-04 6.96 -4.753256434e-04 6.98 -4.170565328e-04 7.00 -3.659917501e-04 7.02 -3.212443150e-04 7.04 -2.820335125e-04 7.06 -2.476730865e-04 7.08 -2.175604948e-04 7.10 -1.911671985e-04 7.12 -1.680299399e-04 7.14 -1.477429390e-04 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