# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Vashishta-P-Kalia-R-K-Rino-J-P-Ebbsjo-I--Si-O # implementation = 1990--Vashishta-P--Si-O--LAMMPS--ipr1 # composition = O3Si # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 nan nan nan 1.42 nan nan nan 1.44 nan nan nan 1.46 nan nan nan 1.48 nan nan nan 1.50 nan nan nan 1.52 nan nan nan 1.54 4.749977532e+01 nan nan 1.56 4.278183685e+01 nan nan 1.58 3.854040850e+01 nan nan 1.60 3.471894179e+01 nan nan 1.62 3.126847667e+01 nan nan 1.64 2.814942065e+01 nan nan 1.66 2.532960046e+01 nan nan 1.68 2.277970564e+01 4.630864677e+01 nan 1.70 2.046764406e+01 4.198098253e+01 nan 1.72 1.836799734e+01 3.804588880e+01 4.839580675e+01 1.74 1.645828624e+01 3.445808748e+01 4.414500733e+01 1.76 1.471777769e+01 3.118708320e+01 4.026531082e+01 1.78 1.312951908e+01 2.820468643e+01 3.672168293e+01 1.80 1.167717211e+01 2.548087996e+01 3.347970423e+01 1.82 1.035196080e+01 2.299214848e+01 3.051313868e+01 1.84 9.143663375e+00 2.071977372e+01 2.779724932e+01 1.86 8.042627311e+00 1.864528013e+01 2.530850365e+01 1.88 7.042727688e+00 1.674923432e+01 2.302680899e+01 1.90 6.136127039e+00 1.501729784e+01 2.093292090e+01 1.92 5.315124991e+00 1.343993647e+01 1.900395581e+01 1.94 4.572232966e+00 1.200744486e+01 1.722588043e+01 1.96 3.900415134e+00 1.070611591e+01 1.558904817e+01 1.98 3.294213438e+00 9.524316310e+00 1.408029514e+01 2.00 2.748944567e+00 8.452643523e+00 1.268724273e+01 2.02 2.264560885e+00 7.483988931e+00 1.140282584e+01 2.04 1.836698550e+00 6.610787807e+00 1.022089900e+01 2.06 1.458771968e+00 5.822009885e+00 9.133669290e+00 2.08 1.123203947e+00 5.106452358e+00 8.133983820e+00 2.10 8.254409654e-01 4.456489083e+00 7.216608392e+00 2.12 5.613725567e-01 3.866025979e+00 6.377692956e+00 2.14 3.267078637e-01 3.330276189e+00 5.612211212e+00 2.16 1.175891363e-01 2.843778173e+00 4.913245902e+00 2.18 -7.043070295e-02 2.401430765e+00 4.276131961e+00 2.20 -2.396492169e-01 1.998801784e+00 3.697778087e+00 2.22 -3.923525008e-01 1.632758822e+00 3.175576077e+00 2.24 -5.301252985e-01 1.300543677e+00 2.705805137e+00 2.26 -6.562610963e-01 9.996455455e-01 2.282794685e+00 2.28 -7.730788256e-01 7.293900960e-01 1.901928935e+00 2.30 -8.803481307e-01 4.880744398e-01 1.559645021e+00 2.32 -9.786039790e-01 2.731286593e-01 1.253994277e+00 2.34 -1.069075334e+00 7.830553485e-02 9.817951031e-01 2.36 -1.152492007e+00 -9.994945068e-02 7.392274873e-01 2.38 -1.229515788e+00 -2.635297444e-01 5.205018934e-01 2.40 -1.300834549e+00 -4.141703525e-01 3.210849046e-01 2.42 -1.366986575e+00 -5.530970244e-01 1.381213876e-01 2.44 -1.426536444e+00 -6.807843294e-01 -3.033255543e-02 2.46 -1.480270201e+00 -7.973127390e-01 -1.850642391e-01 2.48 -1.528659729e+00 -9.035910444e-01 -3.274235020e-01 2.50 -1.572111578e+00 -1.000436524e+00 -4.584951961e-01 2.52 -1.611304231e+00 -1.088977327e+00 -5.797953342e-01 2.54 -1.646874868e+00 -1.170260688e+00 -6.927207636e-01 2.56 -1.679798627e+00 -1.244863575e+00 -7.979756624e-01 2.58 -1.710067703e+00 -1.313314131e+00 -8.962040122e-01 2.60 -1.736848138e+00 -1.376096082e+00 -9.874533056e-01 2.62 -1.760381426e+00 -1.433588718e+00 -1.071494070e+00 2.64 -1.780890561e+00 -1.485714198e+00 -1.148844212e+00 2.66 -1.798580408e+00 -1.532479818e+00 -1.219985929e+00 2.68 -1.813639291e+00 -1.573891765e+00 -1.285362714e+00 2.70 -1.826240432e+00 -1.610290870e+00 -1.345382680e+00 2.72 -1.836543256e+00 -1.641992962e+00 -1.400421575e+00 2.74 -1.845192078e+00 -1.669294588e+00 -1.450825535e+00 2.76 -1.852627860e+00 -1.693619864e+00 -1.496913575e+00 2.78 -1.857701063e+00 -1.716072298e+00 -1.538887733e+00 2.80 -1.860628736e+00 -1.736839156e+00 -1.575775178e+00 2.82 -1.861589580e+00 -1.756091793e+00 -1.607463538e+00 2.84 -1.860688360e+00 -1.773987005e+00 -1.634220746e+00 2.86 -1.858022204e+00 -1.790668271e+00 -1.656296087e+00 2.88 -1.853681228e+00 -1.806266879e+00 -1.673921670e+00 2.90 -1.847884183e+00 -1.820756024e+00 -1.687719007e+00 2.92 -1.841148486e+00 -1.833767481e+00 -1.699208788e+00 2.94 -1.833569324e+00 -1.845180090e+00 -1.708647896e+00 2.96 -1.825280544e+00 -1.854340764e+00 -1.716175821e+00 2.98 -1.816706131e+00 -1.861290062e+00 -1.721921540e+00 3.00 -1.807289301e+00 -1.866138167e+00 -1.726004349e+00 3.02 -1.796266691e+00 -1.868987735e+00 -1.728519930e+00 3.04 -1.784354565e+00 -1.869934472e+00 -1.729235775e+00 3.06 -1.771869430e+00 -1.869067668e+00 -1.728114707e+00 3.08 -1.758845698e+00 -1.866807788e+00 -1.725253909e+00 3.10 -1.745315174e+00 -1.863702210e+00 -1.720743878e+00 3.12 -1.731307271e+00 -1.859811755e+00 -1.714668930e+00 3.14 -1.716849193e+00 -1.855189365e+00 -1.707107663e+00 3.16 -1.701966116e+00 -1.849884021e+00 -1.698133390e+00 3.18 -1.686681345e+00 -1.843941045e+00 -1.688418177e+00 3.20 -1.671016461e+00 -1.837402385e+00 -1.678932782e+00 3.22 -1.654991461e+00 -1.830306874e+00 -1.669718642e+00 3.24 -1.638624875e+00 -1.822690473e+00 -1.660803970e+00 3.26 -1.622123433e+00 -1.814586485e+00 -1.652214049e+00 3.28 -1.605917566e+00 -1.806025765e+00 -1.643971474e+00 3.30 -1.589952239e+00 -1.797036897e+00 -1.636096372e+00 3.32 -1.573930189e+00 -1.787646376e+00 -1.628606607e+00 3.34 -1.557841775e+00 -1.777848918e+00 -1.621484395e+00 3.36 -1.541873079e+00 -1.767282242e+00 -1.614310440e+00 3.38 -1.526082925e+00 -1.755857043e+00 -1.606972660e+00 3.40 -1.510474198e+00 -1.743602351e+00 -1.599492221e+00 3.42 -1.495049244e+00 -1.730545551e+00 -1.591888566e+00 3.44 -1.479809912e+00 -1.716712496e+00 -1.584179550e+00 3.46 -1.464757604e+00 -1.702127613e+00 -1.576381553e+00 3.48 -1.449893317e+00 -1.686813996e+00 -1.568509600e+00 3.50 -1.435217676e+00 -1.670793498e+00 -1.560577459e+00 3.52 -1.420730975e+00 -1.654086812e+00 -1.552597739e+00 3.54 -1.406448605e+00 -1.636744352e+00 -1.544589677e+00 3.56 -1.392783663e+00 -1.619611475e+00 -1.536770507e+00 3.58 -1.379912679e+00 -1.603059953e+00 -1.529238389e+00 3.60 -1.367824822e+00 -1.587086394e+00 -1.521997068e+00 3.62 -1.356509286e+00 -1.571687025e+00 -1.515049616e+00 3.64 -1.345955302e+00 -1.556857730e+00 -1.508398493e+00 3.66 -1.336182067e+00 -1.542594092e+00 -1.502045598e+00 3.68 -1.327422760e+00 -1.528891421e+00 -1.495992314e+00 3.70 -1.319716184e+00 -1.515744791e+00 -1.490239557e+00 3.72 -1.313001829e+00 -1.503149064e+00 -1.484787812e+00 3.74 -1.306581183e+00 -1.491098921e+00 -1.479637175e+00 3.76 -1.300219712e+00 -1.479588881e+00 -1.474787386e+00 3.78 -1.293917491e+00 -1.468613330e+00 -1.470237762e+00 3.80 -1.287674488e+00 -1.458166534e+00 -1.465664263e+00 3.82 -1.281490569e+00 -1.448242663e+00 -1.460771260e+00 3.84 -1.275365508e+00 -1.438835804e+00 -1.455567206e+00 3.86 -1.269298999e+00 -1.429939980e+00 -1.450060125e+00 3.88 -1.263290662e+00 -1.421530793e+00 -1.444257641e+00 3.90 -1.257340050e+00 -1.413386384e+00 -1.438166999e+00 3.92 -1.251446661e+00 -1.405442075e+00 -1.431795095e+00 3.94 -1.245609937e+00 -1.397696298e+00 -1.425148490e+00 3.96 -1.239829276e+00 -1.390147388e+00 -1.418233440e+00 3.98 -1.234104036e+00 -1.382779053e+00 -1.411055906e+00 4.00 -1.228433536e+00 -1.375387182e+00 -1.403621579e+00 4.02 -1.222817068e+00 -1.367908290e+00 -1.395935889e+00 4.04 -1.217253894e+00 -1.360344626e+00 -1.388004030e+00 4.06 -1.211743256e+00 -1.352698299e+00 -1.379830968e+00 4.08 -1.206284373e+00 -1.344971288e+00 -1.371421453e+00 4.10 -1.200876450e+00 -1.337165455e+00 -1.362898142e+00 4.12 -1.195518679e+00 -1.329282549e+00 -1.354450208e+00 4.14 -1.190210239e+00 -1.321324215e+00 -1.346079805e+00 4.16 -1.184950304e+00 -1.313292003e+00 -1.337786619e+00 4.18 -1.179738040e+00 -1.305187372e+00 -1.329570260e+00 4.20 -1.174572609e+00 -1.297011699e+00 -1.321430274e+00 4.22 -1.169453171e+00 -1.288766282e+00 -1.313366143e+00 4.24 -1.164378886e+00 -1.280452347e+00 -1.305377294e+00 4.26 -1.159348916e+00 -1.272071053e+00 -1.297463106e+00 4.28 -1.154401015e+00 -1.263623497e+00 -1.289622912e+00 4.30 -1.149613232e+00 -1.255110717e+00 -1.281856007e+00 4.32 -1.144985525e+00 -1.246533698e+00 -1.274161650e+00 4.34 -1.140515443e+00 -1.237918436e+00 -1.266539069e+00 4.36 -1.136200570e+00 -1.229419021e+00 -1.258987465e+00 4.38 -1.131896216e+00 -1.221059989e+00 -1.251506014e+00 4.40 -1.127291475e+00 -1.212839391e+00 -1.244093873e+00 4.42 -1.122379268e+00 -1.204755294e+00 -1.236750181e+00 4.44 -1.117163531e+00 -1.196805777e+00 -1.229474062e+00 4.46 -1.111648126e+00 -1.188988932e+00 -1.222264627e+00 4.48 -1.105845346e+00 -1.181302871e+00 -1.215103672e+00 4.50 -1.099839715e+00 -1.173745720e+00 -1.207825924e+00 4.52 -1.093653777e+00 -1.166315624e+00 -1.200392088e+00 4.54 -1.087289686e+00 -1.159010747e+00 -1.192804211e+00 4.56 -1.080749555e+00 -1.151829272e+00 -1.185064284e+00 4.58 -1.074035456e+00 -1.144769405e+00 -1.177174244e+00 4.60 -1.067149424e+00 -1.137829370e+00 -1.169135980e+00 4.62 -1.060093460e+00 -1.131007413e+00 -1.160951327e+00 4.64 -1.052869525e+00 -1.124301803e+00 -1.152622079e+00 4.66 -1.045479547e+00 -1.117710830e+00 -1.144149983e+00 4.68 -1.037925423e+00 -1.111232808e+00 -1.135536745e+00 4.70 -1.030209014e+00 -1.104866072e+00 -1.126784029e+00 4.72 -1.022332152e+00 -1.098608982e+00 -1.117893462e+00 4.74 -1.014296637e+00 -1.092459918e+00 -1.108866634e+00 4.76 -1.006104240e+00 -1.086417286e+00 -1.099705099e+00 4.78 -9.977567039e-01 -1.080479513e+00 -1.090410379e+00 4.80 -9.892557416e-01 -1.074645051e+00 -1.080983961e+00 4.82 -9.806030402e-01 -1.068912375e+00 -1.071427304e+00 4.84 -9.718002598e-01 -1.063279981e+00 -1.061741835e+00 4.86 -9.628490344e-01 -1.057746391e+00 -1.051928953e+00 4.88 -9.537509730e-01 -1.052310148e+00 -1.041990031e+00 4.90 -9.445076600e-01 -1.046969817e+00 -1.031926413e+00 4.92 -9.351206556e-01 -1.041723988e+00 -1.021739419e+00 4.94 -9.255914968e-01 -1.036571272e+00 -1.011430346e+00 4.96 -9.159216974e-01 -1.031510303e+00 -1.001000466e+00 4.98 -9.061127494e-01 -1.026539736e+00 -9.904510266e-01 5.00 -8.961661225e-01 -1.021658249e+00 -9.797832570e-01 5.02 -8.861602655e-01 -1.016834760e+00 -9.691523636e-01 5.04 -8.761723862e-01 -1.012038689e+00 -9.587110923e-01 5.06 -8.662020831e-01 -1.007269493e+00 -9.484569921e-01 5.08 -8.562489634e-01 -1.002526636e+00 -9.383876495e-01 5.10 -8.463126425e-01 -9.978095944e-01 -9.285006886e-01 5.12 -8.363927443e-01 -9.931178506e-01 -9.187937702e-01 5.14 -8.264889004e-01 -9.884508980e-01 -9.092645912e-01 5.16 -8.166007506e-01 -9.838082384e-01 -8.999108845e-01 5.18 -8.067279426e-01 -9.791893831e-01 -8.907304181e-01 5.20 -7.968701315e-01 -9.745938521e-01 -8.817209950e-01 5.22 -7.870269803e-01 -9.700211745e-01 -8.728804521e-01 5.24 -7.771981590e-01 -9.654069177e-01 -8.642066602e-01 5.26 -7.673833452e-01 -9.606529375e-01 -8.556975235e-01 5.28 -7.575822236e-01 -9.557595588e-01 -8.473509786e-01 5.30 -7.477944856e-01 -9.507282021e-01 -8.391649943e-01 5.32 -7.380198299e-01 -9.455602673e-01 -8.311375714e-01 5.34 -7.282579616e-01 -9.402571345e-01 -8.232667415e-01 5.36 -7.185505923e-01 -9.348201642e-01 -8.155505673e-01 5.38 -7.090032390e-01 -9.292506981e-01 -8.079871414e-01 5.40 -6.996192034e-01 -9.235500589e-01 -8.005745862e-01 5.42 -6.903965468e-01 -9.177195513e-01 -7.933110532e-01 5.44 -6.813333611e-01 -9.117604620e-01 -7.861947230e-01 5.46 -6.724277678e-01 -9.056740602e-01 -7.792238042e-01 5.48 -6.636779182e-01 -8.994615980e-01 -7.723965331e-01 5.50 -6.550819920e-01 -8.931243107e-01 -7.657111736e-01 5.52 -6.466381975e-01 -8.866634169e-01 -7.591660164e-01 5.54 -6.383447706e-01 -8.800801195e-01 -7.527593784e-01 5.56 -6.301695206e-01 -8.733756051e-01 -7.464896029e-01 5.58 -6.220065342e-01 -8.665510451e-01 -7.403550583e-01 5.60 -6.138468082e-01 -8.596075954e-01 -7.343541385e-01 5.62 -6.056902122e-01 -8.525463972e-01 -7.284852617e-01 5.64 -5.975366192e-01 -8.453685768e-01 -7.227468706e-01 5.66 -5.893859055e-01 -8.380752462e-01 -7.171374317e-01 5.68 -5.812379505e-01 -8.306675033e-01 -7.116554349e-01 5.70 -5.730926365e-01 -8.231464320e-01 -7.062993931e-01 5.72 -5.649498491e-01 -8.155131026e-01 -7.010678417e-01 5.74 -5.568094767e-01 -8.077685720e-01 -6.959593387e-01 5.76 -5.486714106e-01 -7.999138839e-01 -6.909724636e-01 5.78 -5.405402082e-01 -7.919500690e-01 -6.860987249e-01 5.80 -5.324790675e-01 -7.838781456e-01 -6.812404755e-01 5.82 -5.245071891e-01 -7.756991189e-01 -6.763670276e-01 5.84 -5.166235788e-01 -7.674139824e-01 -6.714784342e-01 5.86 -5.088272570e-01 -7.590237170e-01 -6.665747491e-01 5.88 -5.011172589e-01 -7.505292922e-01 -6.616560263e-01 5.90 -4.934926336e-01 -7.419316653e-01 -6.567223203e-01 5.92 -4.859524446e-01 -7.332317823e-01 -6.517736859e-01 5.94 -4.784957691e-01 -7.244305781e-01 -6.468101786e-01 5.96 -4.711216976e-01 -7.155289760e-01 -6.418318540e-01 5.98 -4.638293341e-01 -7.065278887e-01 -6.368387682e-01 6.00 -4.566177957e-01 -6.974282180e-01 -6.318309779e-01