# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--LAMMPS--ipr2 # composition = O2Ta # 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 2.505334556e+02 1.08 2.237147487e+02 1.10 1.994978171e+02 1.12 1.776966651e+02 1.14 1.581157795e+02 1.16 1.405595408e+02 1.18 1.248384282e+02 1.20 1.107728983e+02 1.22 9.819559783e+01 1.24 8.695240553e+01 1.26 7.690267235e+01 1.28 6.791892871e+01 1.30 5.988625610e+01 1.32 5.270146320e+01 1.34 4.627216546e+01 1.36 4.051583562e+01 1.38 3.535887005e+01 1.40 3.073569908e+01 1.42 2.658795778e+01 1.44 2.286372503e+01 1.46 1.951683352e+01 1.48 1.650624915e+01 1.50 1.379551631e+01 1.52 1.135226411e+01 1.54 9.147767821e+00 1.56 7.156560079e+00 1.58 5.356086150e+00 1.60 3.726398121e+00 1.62 2.249883294e+00 1.64 9.110224936e-01 1.66 -3.038254416e-01 1.68 -1.406616320e+00 1.70 -2.407793275e+00 1.72 -3.316441982e+00 1.74 -4.140430594e+00 1.76 -4.886536288e+00 1.78 -5.560562067e+00 1.80 -6.167550519e+00 1.82 -6.712148154e+00 1.84 -7.198716808e+00 1.86 -7.631350726e+00 1.88 -8.013891892e+00 1.90 -8.349944496e+00 1.92 -8.642888615e+00 1.94 -8.895893127e+00 1.96 -9.111927912e+00 1.98 -9.293775376e+00 2.00 -9.444041332e+00 2.02 -9.565165276e+00 2.04 -9.659430084e+00 2.06 -9.728971175e+00 2.08 -9.775785150e+00 2.10 -9.801737954e+00 2.12 -9.808572568e+00 2.14 -9.797916277e+00 2.16 -9.771287518e+00 2.18 -9.730102340e+00 2.20 -9.675680497e+00 2.22 -9.609251189e+00 2.24 -9.531958473e+00 2.26 -9.444866362e+00 2.28 -9.348963625e+00 2.30 -9.245168303e+00 2.32 -9.134331967e+00 2.34 -9.017243706e+00 2.36 -8.894633892e+00 2.38 -8.767177698e+00 2.40 -8.635498407e+00 2.42 -8.500170508e+00 2.44 -8.361722591e+00 2.46 -8.220640043e+00 2.48 -8.077367566e+00 2.50 -7.932311500e+00 2.52 -7.785841974e+00 2.54 -7.638294879e+00 2.56 -7.489973654e+00 2.58 -7.341150900e+00 2.60 -7.192069798e+00 2.62 -7.042945327e+00 2.64 -6.893965271e+00 2.66 -6.745290979e+00 2.68 -6.597057854e+00 2.70 -6.449375521e+00 2.72 -6.302327603e+00 2.74 -6.155971014e+00 2.76 -6.010334635e+00 2.78 -5.865417178e+00 2.80 -5.721183952e+00 2.82 -5.577562113e+00 2.84 -5.434433746e+00 2.86 -5.291625781e+00 2.88 -5.148895089e+00 2.90 -5.005906051e+00 2.92 -4.862195814e+00 2.94 -4.717118467e+00 2.96 -4.569751039e+00 2.98 -4.418725234e+00 3.00 -4.261901108e+00 3.02 -4.095661088e+00 3.04 -3.913119553e+00 3.06 -3.698250146e+00 3.08 -3.392972287e+00 3.10 -2.831804675e+00 3.12 -2.532402532e+00 3.14 -2.368938851e+00 3.16 -2.241445255e+00 3.18 -2.124680997e+00 3.20 -2.013256820e+00 3.22 -1.906048028e+00 3.24 -1.802761954e+00 3.26 -1.703260280e+00 3.28 -1.607433235e+00 3.30 -1.515177190e+00 3.32 -1.426390826e+00 3.34 -1.340974541e+00 3.36 -1.258830394e+00 3.38 -1.179862143e+00 3.40 -1.103975285e+00 3.42 -1.031077090e+00 3.44 -9.610766373e-01 3.46 -8.938848346e-01 3.48 -8.294144403e-01 3.50 -7.675800761e-01 3.52 -7.082982358e-01 3.54 -6.514872902e-01 3.56 -5.970674876e-01 3.58 -5.449609501e-01 3.60 -4.950916681e-01 3.62 -4.473854897e-01 3.64 -4.017701091e-01 3.66 -3.581750515e-01 3.68 -3.165316556e-01 3.70 -2.767730554e-01 3.72 -2.388341580e-01 3.74 -2.026516220e-01 3.76 -1.681638328e-01 3.78 -1.353108775e-01 3.80 -1.040345184e-01 3.82 -7.427816553e-02 3.84 -4.598684820e-02 3.86 -1.910718624e-02 3.88 6.412639755e-03 3.90 3.062291849e-02 3.92 5.357243845e-02 3.94 7.530851868e-02 3.96 9.587703980e-02 3.98 1.153224752e-01 4.00 1.336879220e-01 4.02 1.510151326e-01 4.04 1.673445456e-01 4.06 1.827153169e-01 4.08 1.971653506e-01 4.10 2.107313294e-01 4.12 2.234487455e-01 4.14 2.353519302e-01 4.16 2.464740841e-01 4.18 2.568473064e-01 4.20 2.665026240e-01 4.22 2.754700201e-01 4.24 2.837784626e-01 4.26 2.914559319e-01 4.28 2.985294483e-01 4.30 3.050250987e-01 4.32 3.109680634e-01 4.34 3.163826417e-01 4.36 3.212922775e-01 4.38 3.257195843e-01 4.40 3.296863697e-01 4.42 3.332136590e-01 4.44 3.363217190e-01 4.46 3.390300806e-01 4.48 3.413575614e-01 4.50 3.433222875e-01 4.52 3.449417150e-01 4.54 3.462326506e-01 4.56 3.472112722e-01 4.58 3.478931486e-01 4.60 3.482932589e-01 4.62 3.484260115e-01 4.64 3.483052624e-01 4.66 3.479443329e-01 4.68 3.473560274e-01 4.70 3.465526502e-01 4.72 3.455460220e-01 4.74 3.443474959e-01 4.76 3.429679732e-01 4.78 3.414179185e-01 4.80 3.397073744e-01 4.82 3.378459757e-01 4.84 3.358429639e-01 4.86 3.337072001e-01 4.88 3.314471782e-01 4.90 3.290710382e-01 4.92 3.265865779e-01 4.94 3.240012652e-01 4.96 3.213222499e-01 4.98 3.185563744e-01 5.00 3.157101855e-01 5.02 3.127899442e-01 5.04 3.098016365e-01 5.06 3.067509830e-01 5.08 3.036434488e-01 5.10 3.004842529e-01 5.12 2.972783768e-01 5.14 2.940305737e-01 5.16 2.907453769e-01 5.18 2.874271079e-01 5.20 2.840798841e-01 5.22 2.807076271e-01 5.24 2.773140697e-01 5.26 2.739027628e-01 5.28 2.704770832e-01 5.30 2.670402393e-01 5.32 2.635952786e-01 5.34 2.601450929e-01 5.36 2.566924254e-01 5.38 2.532398759e-01 5.40 2.497899064e-01 5.42 2.463448471e-01 5.44 2.429069012e-01 5.46 2.394781502e-01 5.48 2.360605586e-01 5.50 2.326559791e-01 5.52 2.292661565e-01 5.54 2.258927328e-01 5.56 2.225372509e-01 5.58 2.192011592e-01 5.60 2.158858152e-01 5.62 2.125924894e-01 5.64 2.093223691e-01 5.66 2.060765617e-01 5.68 2.028560986e-01 5.70 1.996619380e-01 5.72 1.964949682e-01 5.74 1.933560109e-01 5.76 1.902458238e-01 5.78 1.871651039e-01 5.80 1.841144896e-01 5.82 1.810945639e-01 5.84 1.781058568e-01 5.86 1.751488473e-01 5.88 1.722239665e-01 5.90 1.693315991e-01 5.92 1.664720863e-01 5.94 1.636457272e-01 5.96 1.608527813e-01 5.98 1.580934701e-01 6.00 1.553679793e-01