# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Id3Li # 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 5.333139581e+06 nan nan 1.20 3.979527347e+06 nan nan 1.22 2.983577458e+06 nan nan 1.24 2.247139552e+06 nan nan 1.26 1.699975059e+06 nan nan 1.28 1.291548828e+06 nan nan 1.30 9.853120332e+05 4.873852532e+06 nan 1.32 7.546978506e+05 3.735744364e+06 nan 1.34 5.803007881e+05 2.874637235e+06 4.064874087e+06 1.36 4.478789751e+05 2.220430669e+06 3.140017785e+06 1.38 3.469326195e+05 1.721428467e+06 2.434538328e+06 1.40 2.696858440e+05 1.339336944e+06 1.894314494e+06 1.42 2.103555062e+05 1.045666925e+06 1.479081214e+06 1.44 1.646222839e+05 8.191339351e+05 1.158755390e+06 1.46 1.292471718e+05 6.437716857e+05 9.107697761e+05 1.48 1.017915498e+05 5.075553231e+05 7.181273077e+05 1.50 8.041260663e+04 4.013934094e+05 5.679772689e+05 1.52 6.371236181e+04 3.183867471e+05 4.505671201e+05 1.54 5.062653772e+04 2.532805196e+05 3.584684046e+05 1.56 4.034208150e+04 2.020580787e+05 2.860029611e+05 1.58 3.223567352e+04 1.616387892e+05 2.288154074e+05 1.60 2.582791252e+04 1.296519397e+05 1.835537981e+05 1.62 2.074887814e+04 1.042670304e+05 1.476300937e+05 1.64 1.671218969e+04 8.406621207e+04 1.190394977e+05 1.66 1.349554247e+04 6.794789502e+04 9.622423797e+04 1.68 1.092582548e+04 5.505364928e+04 7.797038696e+04 1.70 8.867816637e+03 4.471248278e+04 6.332898699e+04 1.72 7.215607165e+03 3.639843924e+04 5.155611570e+04 1.74 5.886035829e+03 2.969806642e+04 4.206702028e+04 1.76 4.813607792e+03 2.428553987e+04 3.440075330e+04 1.78 3.946614528e+03 1.990334104e+04 2.819298463e+04 1.80 3.244132089e+03 1.634742134e+04 2.315500227e+04 1.82 2.673695471e+03 1.345569748e+04 1.905749354e+04 1.84 2.209476691e+03 1.109909969e+04 1.571781343e+04 1.86 1.830886048e+03 9.174573117e+03 1.299014854e+04 1.88 1.521460928e+03 7.599712533e+03 1.075781374e+04 1.90 1.268038321e+03 6.308420637e+03 8.927211649e+03 1.92 1.060043621e+03 5.247565666e+03 7.423147134e+03 1.94 8.889744296e+02 4.374349164e+03 6.185015750e+03 1.96 7.479762893e+02 3.654224681e+03 5.163893281e+03 1.98 6.315094132e+02 3.059242850e+03 4.320197275e+03 2.00 5.350964657e+02 2.566747760e+03 3.621826358e+03 2.02 4.551094270e+02 2.158354433e+03 3.042727670e+03 2.04 3.885997268e+02 1.819095726e+03 2.561687403e+03 2.06 3.331667594e+02 1.536766640e+03 2.161406733e+03 2.08 2.868537908e+02 1.301397645e+03 1.827754439e+03 2.10 2.480612266e+02 1.104830682e+03 1.549163781e+03 2.12 2.154805187e+02 9.403780108e+02 1.316146654e+03 2.14 1.880439036e+02 8.025457780e+02 1.120912921e+03 2.16 1.648724221e+02 6.868158031e+02 9.570631791e+02 2.18 1.452426413e+02 5.894685632e+02 8.193172036e+02 2.20 1.285608282e+02 5.074365011e+02 7.033159973e+02 2.22 1.143364542e+02 4.381803247e+02 6.054553798e+02 2.24 1.021643745e+02 3.795980309e+02 5.227519882e+02 2.26 9.170805839e+01 3.299462065e+02 4.527319704e+02 2.28 8.269155188e+01 2.877785682e+02 3.933345248e+02 2.30 7.488568069e+01 2.518919609e+02 3.428537469e+02 2.32 6.809952903e+01 2.212844241e+02 2.998691255e+02 2.34 6.217436691e+01 1.951204548e+02 2.631921732e+02 2.36 5.697804364e+01 1.727023909e+02 2.318319910e+02 2.38 5.239983886e+01 1.534446054e+02 2.049585758e+02 2.40 4.834737130e+01 1.368601238e+02 1.818769090e+02 2.42 4.474525796e+01 1.225383657e+02 1.620036598e+02 2.44 4.152878910e+01 1.101380522e+02 1.448497851e+02 2.46 3.864236228e+01 9.936895491e+01 1.300037519e+02 2.48 3.604255325e+01 8.998866320e+01 1.171196248e+02 2.50 3.369100423e+01 8.179212345e+01 1.059069668e+02 2.52 3.155530343e+01 7.460641998e+01 9.612032067e+01 2.54 2.960798902e+01 6.828511836e+01 8.755193669e+01 2.56 2.782576724e+01 6.270446271e+01 8.002621779e+01 2.58 2.618880422e+01 5.776009371e+01 7.339459057e+01 2.60 2.467984345e+01 5.336269283e+01 6.753090164e+01 2.62 2.328454398e+01 4.943738536e+01 6.232838239e+01 2.64 2.199073993e+01 4.592081812e+01 5.769639264e+01 2.66 2.078760615e+01 4.275868831e+01 5.355766004e+01 2.68 1.966556992e+01 3.990468737e+01 4.984634721e+01 2.70 1.861617671e+01 3.731935401e+01 4.650628093e+01 2.72 1.763313054e+01 3.496902568e+01 4.348947943e+01 2.74 1.671034518e+01 3.282416442e+01 4.075391716e+01 2.76 1.584241896e+01 3.086069045e+01 3.826514269e+01 2.78 1.502463638e+01 2.905778599e+01 3.599241344e+01 2.80 1.425278938e+01 2.739724389e+01 3.391032122e+01 2.82 1.352335127e+01 2.586337939e+01 3.199710908e+01 2.84 1.283316328e+01 2.444252634e+01 3.023334783e+01 2.86 1.217942533e+01 2.312255081e+01 2.860219605e+01 2.88 1.155966833e+01 2.189403678e+01 2.708915020e+01 2.90 1.097169251e+01 2.074804558e+01 2.568178611e+01 2.92 1.041352494e+01 1.967644300e+01 2.436920414e+01 2.94 9.883427721e+00 1.867253352e+01 2.314193854e+01 2.96 9.379826396e+00 1.773072961e+01 2.199174915e+01 2.98 8.901282289e+00 1.684568684e+01 2.091144561e+01 3.00 8.446468713e+00 1.601267155e+01 1.989456535e+01 3.02 8.014162862e+00 1.522747255e+01 1.893566150e+01 3.04 7.603122103e+00 1.448632667e+01 1.802994918e+01 3.06 7.212121327e+00 1.378585642e+01 1.717325994e+01 3.08 6.840460968e+00 1.312302023e+01 1.636184649e+01 3.10 6.487157137e+00 1.249505918e+01 1.559195877e+01 3.12 6.151266205e+00 1.189947207e+01 1.486064617e+01 3.14 5.831606809e+00 1.133398330e+01 1.416565130e+01 3.16 5.527608565e+00 1.079651697e+01 1.350456110e+01 3.18 5.238466109e+00 1.028489136e+01 1.287520832e+01 3.20 4.963342233e+00 9.797483445e+00 1.227563973e+01 3.22 4.701432810e+00 9.332966354e+00 1.170408861e+01 3.24 4.451966975e+00 8.889880165e+00 1.115895087e+01 3.26 4.214207853e+00 8.466745106e+00 1.063876419e+01 3.28 3.987381460e+00 8.062388048e+00 1.014204535e+01 3.30 3.770679715e+00 7.675812696e+00 9.667277667e+00 3.32 3.563772351e+00 7.306003961e+00 9.213920385e+00 3.34 3.366051044e+00 6.952018526e+00 8.780875805e+00 3.36 3.176950764e+00 6.613027004e+00 8.367125255e+00 3.38 2.995949628e+00 6.288304678e+00 7.971717585e+00 3.40 2.822568380e+00 5.977168144e+00 7.593759310e+00 3.42 2.656369457e+00 5.678998104e+00 7.232406828e+00 3.44 2.496955646e+00 5.393231800e+00 6.886859967e+00 3.46 2.343968810e+00 5.119355653e+00 6.556356802e+00 3.48 2.197086791e+00 4.856898180e+00 6.240169631e+00 3.50 2.055992173e+00 4.605423284e+00 5.937602016e+00 3.52 1.920420849e+00 4.364524857e+00 5.647986753e+00 3.54 1.790192868e+00 4.133818643e+00 5.370686078e+00 3.56 1.665094651e+00 3.912939283e+00 5.105088370e+00 3.58 1.544919613e+00 3.701535705e+00 4.850606929e+00 3.60 1.429520028e+00 3.499267154e+00 4.606684931e+00 3.62 1.318776134e+00 3.305800245e+00 4.372793618e+00 3.64 1.212553291e+00 3.120806723e+00 4.148435518e+00 3.66 1.110726031e+00 2.943961919e+00 3.933117814e+00 3.68 1.012991891e+00 2.774778174e+00 3.725957287e+00 3.70 9.194521218e-01 2.613123467e+00 3.527040058e+00 3.72 8.300205403e-01 2.458617189e+00 3.336048883e+00 3.74 7.445852105e-01 2.311013732e+00 3.152612172e+00 3.76 6.630375110e-01 2.170017276e+00 2.976386021e+00 3.78 5.852709245e-01 2.035314870e+00 2.807056608e+00 3.80 5.111801186e-01 1.906601541e+00 2.644338271e+00 3.82 4.406602928e-01 1.783581456e+00 2.487971376e+00 3.84 3.736067643e-01 1.665561231e+00 2.337720011e+00 3.86 3.099147564e-01 1.552644718e+00 2.193369569e+00 3.88 2.494793578e-01 1.444713138e+00 2.054724262e+00 3.90 1.921956164e-01 1.341495192e+00 1.921604635e+00 3.92 1.378241942e-01 1.242737547e+00 1.793845119e+00 3.94 8.603473095e-02 1.148204737e+00 1.671291686e+00 3.96 3.720524827e-02 1.057678886e+00 1.553799625e+00 3.98 -8.790458552e-03 9.709592483e-01 1.441231503e+00 4.00 -5.207324711e-02 8.878615782e-01 1.333455310e+00 4.02 -9.275880527e-02 8.082173539e-01 1.230342828e+00 4.04 -1.309578200e-01 7.318728644e-01 1.131768233e+00 4.06 -1.667759059e-01 6.586884382e-01 1.037607637e+00 4.08 -2.003143253e-01 5.885366858e-01 9.477362367e-01 4.10 -2.316693762e-01 5.212976107e-01 8.620288876e-01 4.12 -2.609338885e-01 4.568681132e-01 7.803599354e-01 4.14 -2.881958381e-01 3.951552517e-01 7.026024938e-01 4.16 -3.135390951e-01 3.360706939e-01 6.286283199e-01 4.18 -3.370435642e-01 2.795330196e-01 5.583078453e-01 4.20 -3.587853244e-01 2.254666670e-01 4.915103425e-01 4.22 -3.788367709e-01 1.738009573e-01 4.281042023e-01 4.24 -3.972667589e-01 1.244699703e-01 3.676736154e-01 4.26 -4.141407517e-01 7.740974164e-02 3.102242990e-01 4.28 -4.295209725e-01 3.254701486e-02 2.558632387e-01 4.30 -4.434665619e-01 -1.017494997e-02 2.044113572e-01 4.32 -4.560337400e-01 -5.080038223e-02 1.557676014e-01 4.34 -4.672755226e-01 -8.938544160e-02 1.097906663e-01 4.36 -4.772431255e-01 -1.259866774e-01 6.634402550e-02 4.38 -4.859852613e-01 -1.606597655e-01 2.529610940e-02 4.40 -4.935482047e-01 -1.934596148e-01 -1.347952616e-02 4.42 -4.999762118e-01 -2.244407365e-01 -5.010404710e-02 4.44 -5.053117161e-01 -2.536572714e-01 -8.469320945e-02 4.46 -5.095955262e-01 -2.811629752e-01 -1.173572544e-01 4.48 -5.128670268e-01 -3.070111721e-01 -1.482008342e-01 4.50 -5.151643786e-01 -3.315147985e-01 -1.773229727e-01 4.52 -5.165247183e-01 -3.545015333e-01 -2.048170623e-01 4.54 -5.169845503e-01 -3.759233183e-01 -2.307708992e-01 4.56 -5.165799094e-01 -3.958474038e-01 -2.552667575e-01 4.58 -5.153451954e-01 -4.143255985e-01 -2.783814998e-01 4.60 -5.133153830e-01 -4.314153034e-01 -3.001867250e-01 4.62 -5.105253187e-01 -4.471715662e-01 -3.207489486e-01 4.64 -5.070098667e-01 -4.616471938e-01 -3.401298134e-01 4.66 -5.028040396e-01 -4.748928646e-01 -3.583863263e-01 4.68 -4.979431092e-01 -4.869572405e-01 -3.755708743e-01 4.70 -4.924736864e-01 -4.978870780e-01 -3.917318375e-01 4.72 -4.864229325e-01 -5.077273387e-01 -4.069144006e-01 4.74 -4.798227076e-01 -5.165212984e-01 -4.211660654e-01 4.76 -4.727103821e-01 -5.243106548e-01 -4.345175231e-01 4.78 -4.651237586e-01 -5.311356332e-01 -4.470036024e-01 4.80 -4.571010493e-01 -5.370350894e-01 -4.586568367e-01 4.82 -4.486808289e-01 -5.420466101e-01 -4.695073758e-01 4.84 -4.399019630e-01 -5.462066091e-01 -4.795832499e-01 4.86 -4.308035128e-01 -5.495504196e-01 -4.889106167e-01 4.88 -4.214246193e-01 -5.521123819e-01 -4.975139899e-01 4.90 -4.118043677e-01 -5.539259244e-01 -5.054164467e-01 4.92 -4.019816345e-01 -5.550236405e-01 -5.126398149e-01 4.94 -3.919949211e-01 -5.554373568e-01 -5.192048373e-01 4.96 -3.818821760e-01 -5.551981286e-01 -5.251313148e-01 4.98 -3.716806091e-01 -5.543362116e-01 -5.304382285e-01 5.00 -3.614265012e-01 -5.528818071e-01 -5.351437778e-01 5.02 -3.511550136e-01 -5.508642130e-01 -5.392654931e-01 5.04 -3.408999989e-01 -5.483121916e-01 -5.428206239e-01 5.06 -3.306938185e-01 -5.452539908e-01 -5.458257082e-01 5.08 -3.205671691e-01 -5.417173567e-01 -5.482968027e-01 5.10 -3.105489219e-01 -5.377295385e-01 -5.502495086e-01 5.12 -3.006659765e-01 -5.333172847e-01 -5.516989872e-01 5.14 -2.909431327e-01 -5.285068326e-01 -5.526599693e-01 5.16 -2.814029824e-01 -5.233238908e-01 -5.531467579e-01 5.18 -2.720658230e-01 -5.177936153e-01 -5.531769008e-01 5.20 -2.629495934e-01 -5.119405809e-01 -5.529100476e-01 5.22 -2.540698346e-01 -5.057887478e-01 -5.521806935e-01 5.24 -2.454396736e-01 -4.993618691e-01 -5.510064002e-01 5.26 -2.370698327e-01 -4.926907695e-01 -5.494153255e-01 5.28 -2.289686612e-01 -4.857871085e-01 -5.474070637e-01 5.30 -2.211421915e-01 -4.786722594e-01 -5.449960786e-01 5.32 -2.135942155e-01 -4.713667105e-01 -5.421959181e-01 5.34 -2.063263816e-01 -4.638900827e-01 -5.390193548e-01 5.36 -1.993383101e-01 -4.562610987e-01 -5.354784480e-01 5.38 -1.926277243e-01 -4.484975559e-01 -5.315846090e-01 5.40 -1.861905949e-01 -4.406163036e-01 -5.273486668e-01 5.42 -1.800212966e-01 -4.326332280e-01 -5.227809351e-01 5.44 -1.741127723e-01 -4.245632411e-01 -5.178912807e-01 5.46 -1.684567038e-01 -4.164202790e-01 -5.126891919e-01 5.48 -1.630436866e-01 -4.082173063e-01 -5.071838480e-01 5.50 -1.578634047e-01 -3.999663284e-01 -5.013841876e-01 5.52 -1.529048053e-01 -3.916784121e-01 -4.952989777e-01 5.54 -1.481562690e-01 -3.833640653e-01 -4.889368811e-01 5.56 -1.436057751e-01 -3.750322256e-01 -4.823065221e-01 5.58 -1.392410598e-01 -3.666912678e-01 -4.754165513e-01 5.60 -1.350497650e-01 -3.583488640e-01 -4.682757068e-01 5.62 -1.310195776e-01 -3.500119564e-01 -4.608928732e-01 5.64 -1.271383568e-01 -3.416868180e-01 -4.532771368e-01 5.66 -1.233942503e-01 -3.333791161e-01 -4.454378363e-01 5.68 -1.197757971e-01 -3.250939803e-01 -4.373846095e-01 5.70 -1.162720177e-01 -3.168360717e-01 -4.291274349e-01 5.72 -1.128727034e-01 -3.086096540e-01 -4.206766668e-01 5.74 -1.095678633e-01 -3.004186637e-01 -4.120430117e-01 5.76 -1.063483090e-01 -2.922667802e-01 -4.032377114e-01 5.78 -1.032056349e-01 -2.841574936e-01 -3.942724119e-01 5.80 -1.001321750e-01 -2.760941685e-01 -3.851592037e-01 5.82 -9.712101891e-02 -2.680801055e-01 -3.759106351e-01 5.84 -9.416601787e-02 -2.601185958e-01 -3.665397080e-01 5.86 -9.126178092e-02 -2.522129722e-01 -3.570598655e-01 5.88 -8.840366282e-02 -2.443666526e-01 -3.474849724e-01 5.90 -8.558774415e-02 -2.365831768e-01 -3.378292886e-01 5.92 -8.281080466e-02 -2.288662370e-01 -3.281074361e-01 5.94 -8.007029086e-02 -2.212197000e-01 -3.183343583e-01 5.96 -7.736427863e-02 -2.136476227e-01 -3.085252741e-01 5.98 -7.469061714e-02 -2.061542592e-01 -2.986956255e-01 6.00 -7.222436714e-02 -1.987440613e-01 -2.888610207e-01