# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Zhou-M-Fu-B-Hou-Q-et-al--Zr # implementation = 2022--Zhou-M--Zr--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 2022-05-24 r Zr Zr 0.02 9.263611534e+05 0.04 3.832800343e+05 0.06 2.158281873e+05 0.08 1.387340482e+05 0.10 9.612473955e+04 0.12 6.991800037e+04 0.14 5.262499533e+04 0.16 4.063314171e+04 0.18 3.200566722e+04 0.20 2.562014552e+04 0.22 2.078607880e+04 0.24 1.705825495e+04 0.26 1.413860698e+04 0.28 1.182138105e+04 0.30 9.960890501e+03 0.32 8.451775849e+03 0.34 7.216441822e+03 0.36 6.196851063e+03 0.38 5.348990201e+03 0.40 4.639081797e+03 0.42 4.040922035e+03 0.44 3.533977492e+03 0.46 3.102019682e+03 0.48 2.732117366e+03 0.50 2.413884446e+03 0.52 2.138917768e+03 0.54 1.900380507e+03 0.56 1.692671481e+03 0.58 1.511172907e+03 0.60 1.352060243e+03 0.62 1.212146843e+03 0.64 1.088765513e+03 0.66 9.796721705e+02 0.68 8.829712722e+02 0.70 7.970541200e+02 0.72 7.205499577e+02 0.74 6.522866109e+02 0.76 5.912577737e+02 0.78 5.365963581e+02 0.80 4.875530276e+02 0.82 4.434783303e+02 0.84 4.038072105e+02 0.86 3.680470094e+02 0.88 3.357667805e+02 0.90 3.065890418e+02 0.92 2.801817445e+02 0.94 2.562528060e+02 0.96 2.345440974e+02 0.98 2.148275640e+02 1.00 1.969008983e+02 1.02 1.805847176e+02 1.04 1.657192927e+02 1.06 1.521623781e+02 1.08 1.397871615e+02 1.10 1.284802914e+02 1.12 1.181402388e+02 1.14 1.086760903e+02 1.16 1.000064108e+02 1.18 9.205789755e+01 1.20 8.476460237e+01 1.22 7.806726276e+01 1.24 7.191232095e+01 1.26 6.625160796e+01 1.28 6.104151268e+01 1.30 5.624263203e+01 1.32 5.181931295e+01 1.34 4.773926265e+01 1.36 4.397319431e+01 1.38 4.049454711e+01 1.40 3.727919788e+01 1.42 3.430521672e+01 1.44 3.155266620e+01 1.46 2.900339934e+01 1.48 2.664087456e+01 1.50 2.445003081e+01 1.52 2.241710608e+01 1.54 2.052955745e+01 1.56 1.877591520e+01 1.58 1.714570036e+01 1.60 1.562931725e+01 1.62 1.421800088e+01 1.64 1.290370361e+01 1.66 1.167906040e+01 1.68 1.053731663e+01 1.70 9.472270576e+00 1.72 8.478223992e+00 1.74 7.549952592e+00 1.76 6.682643320e+00 1.78 5.871870315e+00 1.80 5.113570819e+00 1.82 4.403990122e+00 1.84 3.739679764e+00 1.86 3.117455263e+00 1.88 2.534374395e+00 1.90 1.987715531e+00 1.92 1.474949078e+00 1.94 9.937040128e-01 1.96 5.417356499e-01 1.98 1.168832624e-01 2.00 -2.830104176e-01 2.02 -6.601627385e-01 2.04 -1.016956700e+00 2.06 -1.356065109e+00 2.08 -1.680574763e+00 2.10 -1.994045260e+00 2.12 -2.300369962e+00 2.14 -2.603705460e+00 2.16 -2.908790008e+00 2.18 -3.220343314e+00 2.20 -3.542087527e+00 2.22 -3.875404214e+00 2.24 -4.217749571e+00 2.26 -4.560736663e+00 2.28 -4.890971947e+00 2.30 -5.187966435e+00 2.32 -5.432131580e+00 2.34 -5.620645503e+00 2.36 -5.756105083e+00 2.38 -5.844513092e+00 2.40 -5.893441318e+00 2.42 -5.910376949e+00 2.44 -5.901746673e+00 2.46 -5.872688643e+00 2.48 -5.827205045e+00 2.50 -5.768470409e+00 2.52 -5.699146734e+00 2.54 -5.621648778e+00 2.56 -5.538364638e+00 2.58 -5.451962389e+00 2.60 -5.365473327e+00 2.62 -5.282264756e+00 2.64 -5.206072659e+00 2.66 -5.140981967e+00 2.68 -5.091318811e+00 2.70 -5.059557516e+00 2.72 -5.044467407e+00 2.74 -5.043957671e+00 2.76 -5.055498475e+00 2.78 -5.076277053e+00 2.80 -5.103320131e+00 2.82 -5.133594121e+00 2.84 -5.164062017e+00 2.86 -5.191710198e+00 2.88 -5.213550586e+00 2.90 -5.226591551e+00 2.92 -5.227777181e+00 2.94 -5.213885667e+00 2.96 -5.181442046e+00 2.98 -5.126608190e+00 3.00 -5.044807949e+00 3.02 -4.931975836e+00 3.04 -4.798656503e+00 3.06 -4.665844869e+00 3.08 -4.558450736e+00 3.10 -4.499598352e+00 3.12 -4.471859323e+00 3.14 -4.458424051e+00 3.16 -4.448788492e+00 3.18 -4.433237520e+00 3.20 -4.409813083e+00 3.22 -4.379869490e+00 3.24 -4.344673505e+00 3.26 -4.305523760e+00 3.28 -4.263787431e+00 3.30 -4.220849748e+00 3.32 -4.177326243e+00 3.34 -4.133306169e+00 3.36 -4.088912829e+00 3.38 -4.044246678e+00 3.40 -3.999339411e+00 3.42 -3.954202097e+00 3.44 -3.908850013e+00 3.46 -3.863294647e+00 3.48 -3.817550884e+00 3.50 -3.771637078e+00 3.52 -3.725561317e+00 3.54 -3.679337708e+00 3.56 -3.632983562e+00 3.58 -3.586511486e+00 3.60 -3.539935209e+00 3.62 -3.493270386e+00 3.64 -3.446528335e+00 3.66 -3.399724370e+00 3.68 -3.352871224e+00 3.70 -3.305985634e+00 3.72 -3.259079234e+00 3.74 -3.212167397e+00 3.76 -3.165264109e+00 3.78 -3.118382059e+00 3.80 -3.071538362e+00 3.82 -3.024743439e+00 3.84 -2.978014926e+00 3.86 -2.931365684e+00 3.88 -2.884807587e+00 3.90 -2.838358291e+00 3.92 -2.792030496e+00 3.94 -2.745838998e+00 3.96 -2.699799169e+00 3.98 -2.653921512e+00 4.00 -2.608225134e+00 4.02 -2.562719718e+00 4.04 -2.517424842e+00 4.06 -2.472350992e+00 4.08 -2.427514479e+00 4.10 -2.382929214e+00 4.12 -2.338609065e+00 4.14 -2.294568879e+00 4.16 -2.250825950e+00 4.18 -2.207390322e+00 4.20 -2.164281217e+00 4.22 -2.121510339e+00 4.24 -2.079093558e+00 4.26 -2.037045339e+00 4.28 -1.995380941e+00 4.30 -1.954050410e+00 4.32 -1.912950171e+00 4.34 -1.872081367e+00 4.36 -1.831448860e+00 4.38 -1.791055858e+00 4.40 -1.750906986e+00 4.42 -1.711006700e+00 4.44 -1.671358670e+00 4.46 -1.631967615e+00 4.48 -1.592837642e+00 4.50 -1.553973400e+00 4.52 -1.515379508e+00 4.54 -1.477060561e+00 4.56 -1.439021048e+00 4.58 -1.401265899e+00 4.60 -1.363799766e+00 4.62 -1.326628305e+00 4.64 -1.289755936e+00 4.66 -1.253187772e+00 4.68 -1.216929163e+00 4.70 -1.180985893e+00 4.72 -1.145362938e+00 4.74 -1.110065854e+00 4.76 -1.075101503e+00 4.78 -1.040473977e+00 4.80 -1.006191067e+00 4.82 -9.722574304e-01 4.84 -9.386805966e-01 4.86 -9.054657888e-01 4.88 -8.726223683e-01 4.90 -8.401509707e-01 4.92 -8.080718525e-01 4.94 -7.763690300e-01 4.96 -7.450781832e-01 4.98 -7.141862723e-01 5.00 -6.836752096e-01 5.02 -6.536419431e-01 5.04 -6.237222257e-01 5.06 -5.936029263e-01 5.08 -5.645047016e-01 5.10 -5.373162685e-01 5.12 -5.130392933e-01 5.14 -4.907903672e-01 5.16 -4.675110566e-01 5.18 -4.413637940e-01 5.20 -4.115071581e-01 5.22 -3.778230948e-01 5.24 -3.405420882e-01 5.26 -3.016956426e-01 5.28 -2.633865720e-01 5.30 -2.269997998e-01 5.32 -1.933833485e-01 5.34 -1.629925324e-01 5.36 -1.360038727e-01 5.38 -1.124026611e-01 5.40 -9.204951237e-02 5.42 -7.472933512e-02 5.44 -6.018631498e-02 5.46 -4.814766963e-02 5.48 -3.833907717e-02 5.50 -3.049352719e-02 5.52 -2.435561070e-02 5.54 -1.968262955e-02 5.56 -1.624369238e-02 5.58 -1.381766292e-02 5.60 -1.219071436e-02 5.62 -1.115387397e-02 5.64 -1.050094253e-02 5.66 -1.002719751e-02 5.68 -9.584879334e-03 5.70 -9.155764031e-03 5.72 -8.739650735e-03 5.74 -8.336340946e-03 5.76 -7.945632336e-03 5.78 -7.567327428e-03 5.80 -7.201226182e-03 5.82 -6.847125302e-03 5.84 -6.504828171e-03 5.86 -6.174132503e-03 5.88 -5.854840201e-03 5.90 -5.546749089e-03 5.92 -5.249661529e-03 5.94 -4.963375878e-03 5.96 -4.687691193e-03 5.98 -4.422409510e-03 6.00 -4.167329136e-03 6.02 -3.922251782e-03 6.04 -3.686976677e-03 6.06 -3.461303064e-03 6.08 -3.245030305e-03 6.10 -3.037961408e-03 6.12 -2.839892731e-03 6.14 -2.650626450e-03 6.16 -2.469962407e-03 6.18 -2.297698957e-03 6.20 -2.133636975e-03 6.22 -1.977578439e-03 6.24 -1.829318842e-03 6.26 -1.688662566e-03 6.28 -1.555407330e-03 6.30 -1.429353439e-03 6.32 -1.310300988e-03 6.34 -1.198049740e-03 6.36 -1.092399728e-03 6.38 -9.931509834e-04 6.40 -9.001033480e-04 6.42 -8.130570273e-04 6.44 -7.318116740e-04 6.46 -6.561673178e-04 6.48 -5.859240356e-04 6.50 -5.208815866e-04 6.52 -4.608402063e-04 6.54 -4.055995731e-04 6.56 -3.549598348e-04 6.58 -3.087208880e-04 6.60 -2.666825267e-04 6.62 -2.286450134e-04 6.64 -1.944080176e-04 6.66 -1.637715753e-04 6.68 -1.365358187e-04 6.70 -1.125004902e-04 6.72 -9.146562197e-05 6.74 -7.323116106e-05 6.76 -5.759706866e-05 6.78 -4.436328743e-05 6.80 -3.332979398e-05 6.82 -2.429652920e-05 6.84 -1.706343345e-05 6.86 -1.143049318e-05 6.88 -7.197643408e-06 6.90 -4.164842424e-06 6.92 -2.132045631e-06 6.94 -8.992080445e-07 6.96 -2.662847228e-07 6.98 -3.323038559e-08 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