# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Ko-W-S-Yoon-E-Y-Jeon-J-B-Lee-Y--Au-Ti # implementation = 2022--Ko-W-S--Au-Ti--LAMMPS--ipr1 # composition = Au3Ti # 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 2026-08-31 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 2.242158119e+03 nan nan 0.86 2.074785579e+03 nan nan 0.88 1.919543161e+03 nan nan 0.90 1.775571367e+03 nan nan 0.92 1.642070372e+03 1.774622830e+03 nan 0.94 1.518295971e+03 1.655077207e+03 2.228887906e+03 0.96 1.403555780e+03 1.543285178e+03 2.082360808e+03 0.98 1.297205701e+03 1.438758448e+03 1.945093407e+03 1.00 1.198646621e+03 1.341038687e+03 1.816518869e+03 1.02 1.107321331e+03 1.249695737e+03 1.696104084e+03 1.04 1.022711653e+03 1.164325918e+03 1.583347719e+03 1.06 9.443357583e+02 1.084550442e+03 1.477778369e+03 1.08 8.717456684e+02 1.010013909e+03 1.378952820e+03 1.10 8.045249241e+02 9.403829041e+02 1.286454403e+03 1.12 7.422864109e+02 8.753446657e+02 1.199891451e+03 1.14 6.846703321e+02 8.146058404e+02 1.118895838e+03 1.16 6.313423193e+02 7.578913066e+02 1.043121597e+03 1.18 5.819916705e+02 7.049430700e+02 9.722436281e+02 1.20 5.363297088e+02 6.555192230e+02 9.059564714e+02 1.22 4.940882514e+02 6.093929672e+02 8.439731519e+02 1.24 4.550181846e+02 5.663516930e+02 7.860240928e+02 1.26 4.188881344e+02 5.261961139e+02 7.318560889e+02 1.28 3.854832288e+02 4.887394533e+02 6.812313403e+02 1.30 3.546039447e+02 4.538066783e+02 6.339265410e+02 1.32 3.260650338e+02 4.212337811e+02 5.897320203e+02 1.34 2.996945220e+02 3.908671014e+02 5.484509335e+02 1.36 2.753327777e+02 3.625626912e+02 5.098984998e+02 1.38 2.528316442e+02 3.361857161e+02 4.739012838e+02 1.40 2.320536323e+02 3.116098943e+02 4.402965190e+02 1.42 2.128711674e+02 2.887169674e+02 4.089314704e+02 1.44 1.951658904e+02 2.673962050e+02 3.796628345e+02 1.46 1.788280056e+02 2.475439376e+02 3.523561734e+02 1.48 1.637556742e+02 2.290631189e+02 3.268853833e+02 1.50 1.498544503e+02 2.118629140e+02 3.031321924e+02 1.52 1.370367554e+02 1.958583125e+02 2.809856894e+02 1.54 1.252213904e+02 1.809697655e+02 2.603418796e+02 1.56 1.143330804e+02 1.671228444e+02 2.411032657e+02 1.58 1.043020525e+02 1.542479206e+02 2.231784554e+02 1.60 9.506364264e+01 1.422798643e+02 2.064817901e+02 1.62 8.655792940e+01 1.311577627e+02 1.909329965e+02 1.64 7.872939450e+01 1.208246542e+02 1.764568589e+02 1.66 7.152660647e+01 1.112272799e+02 1.629829106e+02 1.68 6.490192672e+01 1.023158498e+02 1.504451432e+02 1.70 5.881123641e+01 9.404382327e+01 1.387817338e+02 1.72 5.321368244e+01 8.636770384e+01 1.279347884e+02 1.74 4.807144152e+01 7.924684555e+01 1.178501001e+02 1.76 4.334950083e+01 7.264327205e+01 1.084769219e+02 1.78 3.901545427e+01 6.652150656e+01 9.976775348e+01 1.80 3.503931316e+01 6.084841246e+01 9.167814034e+01 1.82 3.139333040e+01 5.559304373e+01 8.416648498e+01 1.84 2.805183709e+01 5.072650470e+01 7.719386965e+01 1.86 2.499109091e+01 4.622181855e+01 7.072388958e+01 1.88 2.218913519e+01 4.205380399e+01 6.472249643e+01 1.90 1.962566818e+01 3.819895964e+01 5.915785101e+01 1.92 1.728192155e+01 3.463535565e+01 5.400018510e+01 1.94 1.514054777e+01 3.134253215e+01 4.922167147e+01 1.96 1.318551539e+01 2.830140398e+01 4.479630196e+01 1.98 1.140201204e+01 2.549417154e+01 4.069977286e+01 2.00 9.776354283e+00 2.290423715e+01 3.690937731e+01 2.02 8.295904022e+00 2.051612674e+01 3.340390429e+01 2.04 6.948990979e+00 1.831541646e+01 3.016354382e+01 2.06 5.724840747e+00 1.628866400e+01 2.716979785e+01 2.08 4.613508081e+00 1.442334418e+01 2.440539679e+01 2.10 3.605815024e+00 1.270778872e+01 2.185422104e+01 2.12 2.693293550e+00 1.113112977e+01 1.950122744e+01 2.14 1.868132376e+00 9.683247087e+00 1.733238022e+01 2.16 1.123127667e+00 8.354718600e+00 1.533458627e+01 2.18 4.516373378e-01 7.136774094e+00 1.349563439e+01 2.20 -1.524612828e-01 6.021251904e+00 1.180413829e+01 2.22 -6.948076585e-01 5.000558376e+00 1.024948325e+01 2.24 -1.180573027e+00 4.067629945e+00 8.821775979e+00 2.26 -1.614594208e+00 3.215897660e+00 7.511797702e+00 2.28 -2.001282353e+00 2.439253997e+00 6.310960137e+00 2.30 -2.344677385e+00 1.732021833e+00 5.211264274e+00 2.32 -2.648515447e+00 1.088925424e+00 4.205261720e+00 2.34 -2.916234101e+00 5.050632752e-01 3.286018509e+00 2.36 -3.150995241e+00 -2.411721491e-02 2.447081178e+00 2.38 -3.355706300e+00 -5.028434631e-01 1.682445011e+00 2.40 -3.533039878e+00 -9.350398520e-01 9.865242923e-01 2.42 -3.685451899e+00 -1.324348428e+00 3.541244549e-01 2.44 -3.815198403e+00 -1.674148238e+00 -2.195839918e-01 2.46 -3.924351087e+00 -1.987573394e+00 -7.390898664e-01 2.48 -4.014811665e+00 -2.267529942e+00 -1.208564155e+00 2.50 -4.088325154e+00 -2.516711615e+00 -1.631881384e+00 2.52 -4.146492149e+00 -2.737614538e+00 -2.012639609e+00 2.54 -4.190780175e+00 -2.932550965e+00 -2.354179124e+00 2.56 -4.222367193e+00 -3.103662082e+00 -2.659599945e+00 2.58 -4.240620820e+00 -3.252929977e+00 -2.931778169e+00 2.60 -4.247549750e+00 -3.382188785e+00 -3.173381264e+00 2.62 -4.248949556e+00 -3.493135105e+00 -3.386882357e+00 2.64 -4.242143324e+00 -3.587337700e+00 -3.574573596e+00 2.66 -4.227994516e+00 -3.666246553e+00 -3.738578626e+00 2.68 -4.207292117e+00 -3.731201303e+00 -3.880864252e+00 2.70 -4.180756635e+00 -3.783438532e+00 -4.003251323e+00 2.72 -4.149045637e+00 -3.823857280e+00 -4.107424907e+00 2.74 -4.112758857e+00 -3.852207875e+00 -4.194943781e+00 2.76 -4.072442903e+00 -3.871077449e+00 -4.267249294e+00 2.78 -4.028595599e+00 -3.883178352e+00 -4.325673643e+00 2.80 -3.981669992e+00 -3.887445527e+00 -4.371447582e+00 2.82 -3.932078036e+00 -3.884638894e+00 -4.405707629e+00 2.84 -3.880193995e+00 -3.875457806e+00 -4.429502775e+00 2.86 -3.826357570e+00 -3.860545490e+00 -4.443800748e+00 2.88 -3.770876788e+00 -3.840493193e+00 -4.449493848e+00 2.90 -3.714030652e+00 -3.815844033e+00 -4.447404389e+00 2.92 -3.656071587e+00 -3.787096578e+00 -4.438289763e+00 2.94 -3.597227688e+00 -3.754708178e+00 -4.422847168e+00 2.96 -3.537704790e+00 -3.719098061e+00 -4.401718000e+00 2.98 -3.477688368e+00 -3.680650205e+00 -4.375491952e+00 3.00 -3.417345290e+00 -3.639716015e+00 -4.344710823e+00 3.02 -3.356825419e+00 -3.596616802e+00 -4.309872069e+00 3.04 -3.296263098e+00 -3.551646086e+00 -4.271432096e+00 3.06 -3.235778500e+00 -3.505071741e+00 -4.229809339e+00 3.08 -3.175478878e+00 -3.457137973e+00 -4.185387108e+00 3.10 -3.115459709e+00 -3.408067165e+00 -4.138516246e+00 3.12 -3.055805740e+00 -3.358061587e+00 -4.089508224e+00 3.14 -2.996591956e+00 -3.307304975e+00 -4.037630116e+00 3.16 -2.937884460e+00 -3.255964002e+00 -3.978639584e+00 3.18 -2.879741281e+00 -3.204189639e+00 -3.914140396e+00 3.20 -2.822213118e+00 -3.152118411e+00 -3.859641044e+00 3.22 -2.765344018e+00 -3.099873566e+00 -3.804450161e+00 3.24 -2.709172000e+00 -3.047566156e+00 -3.748534349e+00 3.26 -2.653729619e+00 -2.995296033e+00 -3.692059927e+00 3.28 -2.599044490e+00 -2.943152775e+00 -3.635177574e+00 3.30 -2.545139764e+00 -2.891216541e+00 -3.578023590e+00 3.32 -2.492034561e+00 -2.839558859e+00 -3.520721054e+00 3.34 -2.439744368e+00 -2.788243355e+00 -3.463380898e+00 3.36 -2.388281400e+00 -2.737326432e+00 -3.406102903e+00 3.38 -2.337654934e+00 -2.686857882e+00 -3.348976622e+00 3.40 -2.287871607e+00 -2.636881471e+00 -3.292082229e+00 3.42 -2.238935691e+00 -2.587435461e+00 -3.235491304e+00 3.44 -2.190849346e+00 -2.538553097e+00 -3.179267562e+00 3.46 -2.143612846e+00 -2.490263062e+00 -3.123467525e+00 3.48 -2.097224784e+00 -2.442589887e+00 -3.068141142e+00 3.50 -2.051682263e+00 -2.395554331e+00 -3.013332356e+00 3.52 -2.006981067e+00 -2.349173733e+00 -2.959079636e+00 3.54 -1.963115814e+00 -2.303462336e+00 -2.905416462e+00 3.56 -1.920080099e+00 -2.258431576e+00 -2.852371771e+00 3.58 -1.877866617e+00 -2.214090362e+00 -2.799970370e+00 3.60 -1.836444183e+00 -2.170445320e+00 -2.748233315e+00 3.62 -1.791661078e+00 -2.127501021e+00 -2.697178260e+00 3.64 -1.720807075e+00 -2.085260195e+00 -2.646819776e+00 3.66 -1.600829618e+00 -2.043723918e+00 -2.597169648e+00 3.68 -1.518603686e+00 -2.002891789e+00 -2.548237141e+00 3.70 -1.484600233e+00 -1.962762091e+00 -2.500029251e+00 3.72 -1.451317213e+00 -1.923331937e+00 -2.452550933e+00 3.74 -1.418742293e+00 -1.884597403e+00 -2.405805303e+00 3.76 -1.386862999e+00 -1.846553650e+00 -2.359793835e+00 3.78 -1.355666765e+00 -1.809195036e+00 -2.314516531e+00 3.80 -1.325140971e+00 -1.772515214e+00 -2.269972081e+00 3.82 -1.295272984e+00 -1.736497053e+00 -2.226158009e+00 3.84 -1.266050187e+00 -1.700236523e+00 -2.183070804e+00 3.86 -1.237460009e+00 -1.659573258e+00 -2.140706039e+00 3.88 -1.209489952e+00 -1.610233028e+00 -2.099058484e+00 3.90 -1.182127609e+00 -1.565729400e+00 -2.058122204e+00 3.92 -1.155360692e+00 -1.533597617e+00 -2.017890649e+00 3.94 -1.129169186e+00 -1.502084626e+00 -1.978356738e+00 3.96 -1.096926961e+00 -1.471180686e+00 -1.939512929e+00 3.98 -1.008296835e+00 -1.440875946e+00 -1.901351292e+00 4.00 -7.590999358e-01 -1.411160477e+00 -1.863863564e+00 4.02 -3.404055107e-01 -1.382024309e+00 -1.827041209e+00 4.04 -2.915931553e-01 -1.353457454e+00 -1.790875463e+00 4.06 -2.836687508e-01 -1.325449936e+00 -1.755357380e+00 4.08 -2.759631837e-01 -1.297991809e+00 -1.720477873e+00 4.10 -2.684700265e-01 -1.271073182e+00 -1.686227745e+00 4.12 -2.611830443e-01 -1.244684231e+00 -1.652597727e+00 4.14 -2.540961913e-01 -1.218815217e+00 -1.619578499e+00 4.16 -2.472036061e-01 -1.193456499e+00 -1.587160723e+00 4.18 -2.404996078e-01 -1.168598542e+00 -1.555335057e+00 4.20 -2.339786914e-01 -1.144231933e+00 -1.524092180e+00 4.22 -2.276355236e-01 -1.120347381e+00 -1.493422809e+00 4.24 -2.214649380e-01 -1.096935733e+00 -1.463317709e+00 4.26 -2.154619306e-01 -1.073987970e+00 -1.433767714e+00 4.28 -2.096216553e-01 -1.051495217e+00 -1.404763729e+00 4.30 -2.039394194e-01 -1.029448747e+00 -1.376296748e+00 4.32 -1.984106788e-01 -1.007839982e+00 -1.348357857e+00 4.34 -1.930310337e-01 -9.866604922e-01 -1.320938243e+00 4.36 -1.877962240e-01 -9.659020031e-01 -1.294029201e+00 4.38 -1.827021253e-01 -9.455563912e-01 -1.267622134e+00 4.40 -1.777447438e-01 -9.256156860e-01 -1.241708564e+00 4.42 -1.724656573e-01 -9.040882571e-01 -1.213737614e+00 4.44 -1.611843646e-01 -8.558738884e-01 -1.151430729e+00 4.46 -1.300049422e-01 -7.153114425e-01 -9.688817731e-01 4.48 -6.563292013e-02 -3.946728967e-01 -5.434180034e-01 4.50 -4.600768915e-23 -2.187822279e-22 -1.791708765e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 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