# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ti3Zr # 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 2024-03-01 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 1.408156336e+02 nan nan 1.06 1.334542401e+02 nan nan 1.08 1.264291426e+02 nan nan 1.10 1.197259941e+02 nan nan 1.12 1.133310356e+02 1.482640492e+02 nan 1.14 1.072310722e+02 1.411850594e+02 nan 1.16 1.014134508e+02 1.344002762e+02 1.333070821e+02 1.18 9.586603822e+01 1.278983719e+02 1.272327969e+02 1.20 9.057720074e+01 1.216684328e+02 1.213970991e+02 1.22 8.553578383e+01 1.156999448e+02 1.157913607e+02 1.24 8.073109309e+01 1.099827790e+02 1.104072487e+02 1.26 7.615287571e+01 1.045071783e+02 1.052367145e+02 1.28 7.179130288e+01 9.926374449e+01 1.002719857e+02 1.30 6.763695267e+01 9.424342553e+01 9.550555599e+01 1.32 6.368079368e+01 8.943750332e+01 9.093017743e+01 1.34 5.991416940e+01 8.483758188e+01 8.653885138e+01 1.36 5.632878307e+01 8.043557607e+01 8.232482055e+01 1.38 5.291668319e+01 7.622370046e+01 7.828156105e+01 1.40 4.967024959e+01 7.219445878e+01 7.440277469e+01 1.42 4.658218011e+01 6.834063361e+01 7.068238158e+01 1.44 4.364547770e+01 6.465527647e+01 6.711451292e+01 1.46 4.085343810e+01 6.113169826e+01 6.369350399e+01 1.48 3.819963799e+01 5.776345996e+01 6.041388747e+01 1.50 3.567792364e+01 5.454436373e+01 5.727038681e+01 1.52 3.328239993e+01 5.146844428e+01 5.425790998e+01 1.54 3.100741989e+01 4.852996049e+01 5.137154326e+01 1.56 2.884757462e+01 4.572338743e+01 4.860654537e+01 1.58 2.679768360e+01 4.304340854e+01 4.595834168e+01 1.60 2.485278539e+01 4.048490814e+01 4.342251865e+01 1.62 2.300812871e+01 3.804296420e+01 4.099481847e+01 1.64 2.125916388e+01 3.571284134e+01 3.867113378e+01 1.66 1.960153458e+01 3.348998405e+01 3.644750269e+01 1.68 1.803106994e+01 3.137001025e+01 3.432010385e+01 1.70 1.654377697e+01 2.934870492e+01 3.228525173e+01 1.72 1.513583327e+01 2.742201408e+01 3.033939204e+01 1.74 1.380358002e+01 2.558603891e+01 2.847909730e+01 1.76 1.254351528e+01 2.383703012e+01 2.670106255e+01 1.78 1.135228756e+01 2.217138244e+01 2.500210121e+01 1.80 1.022668958e+01 2.058562943e+01 2.337914105e+01 1.82 9.163652395e+00 1.907643836e+01 2.182922030e+01 1.84 8.160239638e+00 1.764060528e+01 2.034948390e+01 1.86 7.213642076e+00 1.627505035e+01 1.893717987e+01 1.88 6.321172341e+00 1.497681325e+01 1.758965579e+01 1.90 5.480259894e+00 1.374304876e+01 1.630435535e+01 1.92 4.688446182e+00 1.257102254e+01 1.507881514e+01 1.94 3.943379988e+00 1.145810703e+01 1.391066139e+01 1.96 3.242812975e+00 1.040177749e+01 1.279760692e+01 1.98 2.584595405e+00 9.399608197e+00 1.173744816e+01 2.00 1.966672037e+00 8.449268766e+00 1.072806227e+01 2.02 1.387078173e+00 7.548520605e+00 9.767404333e+00 2.04 8.439358889e-01 6.695213499e+00 8.853504676e+00 2.06 3.354504006e-01 5.887282314e+00 7.984466260e+00 2.08 -1.400934232e-01 5.122743817e+00 7.158462158e+00 2.10 -5.843343961e-01 4.399693613e+00 6.373733115e+00 2.12 -9.988382223e-01 3.716303189e+00 5.628585195e+00 2.14 -1.385100574e+00 3.070817063e+00 4.921387500e+00 2.16 -1.744550039e+00 2.461550043e+00 4.250569967e+00 2.18 -2.078550958e+00 1.886884574e+00 3.614621240e+00 2.20 -2.388406132e+00 1.345268189e+00 3.012086611e+00 2.22 -2.675359434e+00 8.352110462e-01 2.441566031e+00 2.24 -2.940598308e+00 3.552835619e-01 1.901712182e+00 2.26 -3.185256158e+00 -9.588588052e-02 1.391228625e+00 2.28 -3.410414659e+00 -5.196131279e-01 9.088679996e-01 2.30 -3.617105954e+00 -9.171603845e-01 4.534302868e-01 2.32 -3.806314771e+00 -1.289738253e+00 2.376113385e-02 2.34 -3.978980449e+00 -1.638507711e+00 -3.812497686e-01 2.36 -4.135998888e+00 -1.964582003e+00 -7.626702529e-01 2.38 -4.278224409e+00 -2.269028479e+00 -1.121527188e+00 2.40 -4.406471544e+00 -2.552870350e+00 -1.458807941e+00 2.42 -4.521516750e+00 -2.817088391e+00 -1.775461793e+00 2.44 -4.624100055e+00 -3.062622575e+00 -2.072401301e+00 2.46 -4.714926633e+00 -3.290373651e+00 -2.350503616e+00 2.48 -4.794668311e+00 -3.501204658e+00 -2.610611760e+00 2.50 -4.863965027e+00 -3.695942395e+00 -2.853535855e+00 2.52 -4.923426207e+00 -3.875378822e+00 -3.080054307e+00 2.54 -4.973632104e+00 -4.040272418e+00 -3.290914962e+00 2.56 -5.015135071e+00 -4.191349491e+00 -3.486836205e+00 2.58 -5.048460783e+00 -4.329305431e+00 -3.668508038e+00 2.60 -5.074109409e+00 -4.454805924e+00 -3.836593107e+00 2.62 -5.092556736e+00 -4.568488118e+00 -3.991727705e+00 2.64 -5.104255242e+00 -4.670961744e+00 -4.134522733e+00 2.66 -5.109635132e+00 -4.762810199e+00 -4.265564630e+00 2.68 -5.109105319e+00 -4.844591583e+00 -4.385416272e+00 2.70 -5.103054375e+00 -4.916839706e+00 -4.494617839e+00 2.72 -5.091851440e+00 -4.980065049e+00 -4.593687649e+00 2.74 -5.075847081e+00 -5.034755690e+00 -4.683122971e+00 2.76 -5.055374135e+00 -5.081378202e+00 -4.763400801e+00 2.78 -5.030748498e+00 -5.120378509e+00 -4.834978613e+00 2.80 -5.002269892e+00 -5.152182713e+00 -4.898295091e+00 2.82 -4.970222594e+00 -5.177197892e+00 -4.953770823e+00 2.84 -4.934876138e+00 -5.195812864e+00 -5.001808981e+00 2.86 -4.896485983e+00 -5.208398925e+00 -5.042795975e+00 2.88 -4.855294154e+00 -5.215310558e+00 -5.077102076e+00 2.90 -4.811529861e+00 -5.216886114e+00 -5.105082032e+00 2.92 -4.765410082e+00 -5.213448466e+00 -5.127075647e+00 2.94 -4.717140126e+00 -5.205305646e+00 -5.143408349e+00 2.96 -4.666914178e+00 -5.192751445e+00 -5.154391736e+00 2.98 -4.614915808e+00 -5.176066001e+00 -5.160324100e+00 3.00 -4.561318466e+00 -5.155516359e+00 -5.161490935e+00 3.02 -4.506285959e+00 -5.131357010e+00 -5.158165427e+00 3.04 -4.449972895e+00 -5.103830410e+00 -5.150608924e+00 3.06 -4.392525124e+00 -5.073167482e+00 -5.139071392e+00 3.08 -4.334080144e+00 -5.039588091e+00 -5.123791853e+00 3.10 -4.274767502e+00 -5.003301507e+00 -5.104998808e+00 3.12 -4.214709170e+00 -4.964506851e+00 -5.082910645e+00 3.14 -4.154019908e+00 -4.923393515e+00 -5.057736032e+00 3.16 -4.092807610e+00 -4.880141577e+00 -5.029674294e+00 3.18 -4.031173633e+00 -4.834922195e+00 -4.998915781e+00 3.20 -3.969213118e+00 -4.787897977e+00 -4.965642218e+00 3.22 -3.907015289e+00 -4.739223355e+00 -4.930027046e+00 3.24 -3.844663741e+00 -4.689044927e+00 -4.892235744e+00 3.26 -3.782236721e+00 -4.637501794e+00 -4.852426150e+00 3.28 -3.719807389e+00 -4.584725884e+00 -4.810748763e+00 3.30 -3.657444072e+00 -4.530842258e+00 -4.767347030e+00 3.32 -3.595210502e+00 -4.475969412e+00 -4.722357634e+00 3.34 -3.533166051e+00 -4.420219557e+00 -4.675910765e+00 3.36 -3.471365948e+00 -4.363698898e+00 -4.628130377e+00 3.38 -3.409861491e+00 -4.306507892e+00 -4.579134441e+00 3.40 -3.348700247e+00 -4.248741508e+00 -4.529035190e+00 3.42 -3.287926242e+00 -4.190489461e+00 -4.477939351e+00 3.44 -3.227580146e+00 -4.131836451e+00 -4.425948369e+00 3.46 -3.167699450e+00 -4.072862385e+00 -4.373158624e+00 3.48 -3.108318628e+00 -4.013642591e+00 -4.319661638e+00 3.50 -3.049469298e+00 -3.954248022e+00 -4.265544279e+00 3.52 -2.991180374e+00 -3.894745458e+00 -4.210888950e+00 3.54 -2.933478213e+00 -3.835197691e+00 -4.155773777e+00 3.56 -2.876386749e+00 -3.775663711e+00 -4.100272788e+00 3.58 -2.819927627e+00 -3.716198875e+00 -4.044456083e+00 3.60 -2.764120331e+00 -3.656855082e+00 -3.988390002e+00 3.62 -2.708982297e+00 -3.597680924e+00 -3.932137284e+00 3.64 -2.654529035e+00 -3.538721848e+00 -3.875757217e+00 3.66 -2.600774233e+00 -3.480020299e+00 -3.819305791e+00 3.68 -2.547729862e+00 -3.421615862e+00 -3.762835833e+00 3.70 -2.495406273e+00 -3.363545401e+00 -3.706397151e+00 3.72 -2.443812295e+00 -3.305843183e+00 -3.650036657e+00 3.74 -2.392955322e+00 -3.248541006e+00 -3.593798501e+00 3.76 -2.342841398e+00 -3.191668321e+00 -3.537724186e+00 3.78 -2.293475297e+00 -3.135252338e+00 -3.481852686e+00 3.80 -2.244860605e+00 -3.079318147e+00 -3.426220562e+00 3.82 -2.196999787e+00 -3.023888811e+00 -3.370862064e+00 3.84 -2.149894264e+00 -2.968985477e+00 -3.315809238e+00 3.86 -2.103544473e+00 -2.914627464e+00 -3.261092023e+00 3.88 -2.057949933e+00 -2.860832360e+00 -3.206738349e+00 3.90 -2.013109306e+00 -2.807616110e+00 -3.152774229e+00 3.92 -1.969020452e+00 -2.754993097e+00 -3.099223842e+00 3.94 -1.925680485e+00 -2.702976228e+00 -3.046109624e+00 3.96 -1.883085823e+00 -2.651577006e+00 -2.993452347e+00 3.98 -1.841232237e+00 -2.600805609e+00 -2.941271194e+00 4.00 -1.800114899e+00 -2.550670956e+00 -2.889583839e+00 4.02 -1.759728424e+00 -2.501180779e+00 -2.838406515e+00 4.04 -1.720066913e+00 -2.452341686e+00 -2.787754085e+00 4.06 -1.681123991e+00 -2.404159224e+00 -2.737640109e+00 4.08 -1.642892847e+00 -2.356637936e+00 -2.688076902e+00 4.10 -1.605366267e+00 -2.309781419e+00 -2.639075605e+00 4.12 -1.568536670e+00 -2.263592381e+00 -2.590646234e+00 4.14 -1.532396137e+00 -2.218072689e+00 -2.542797739e+00 4.16 -1.496936443e+00 -2.173223418e+00 -2.495538063e+00 4.18 -1.462149087e+00 -2.129044903e+00 -2.448874703e+00 4.20 -1.428025317e+00 -2.085536782e+00 -2.402887249e+00 4.22 -1.394556152e+00 -2.042698036e+00 -2.357940601e+00 4.24 -1.361732416e+00 -2.000527035e+00 -2.314007783e+00 4.26 -1.329544750e+00 -1.959021576e+00 -2.269809345e+00 4.28 -1.297983640e+00 -1.918178919e+00 -2.226197842e+00 4.30 -1.267039436e+00 -1.877995825e+00 -2.183205732e+00 4.32 -1.236702369e+00 -1.838468591e+00 -2.140834581e+00 4.34 -1.206962572e+00 -1.799593079e+00 -2.099085340e+00 4.36 -1.177810095e+00 -1.761364751e+00 -2.057958374e+00 4.38 -1.149234923e+00 -1.723778697e+00 -2.017453501e+00 4.40 -1.121226987e+00 -1.686829665e+00 -1.977570021e+00 4.42 -1.093776185e+00 -1.650512085e+00 -1.938306747e+00 4.44 -1.066872386e+00 -1.614820099e+00 -1.899662035e+00 4.46 -1.040505454e+00 -1.579747581e+00 -1.861633814e+00 4.48 -1.014665248e+00 -1.545288163e+00 -1.824219608e+00 4.50 -9.893416413e-01 -1.511435258e+00 -1.787416567e+00 4.52 -9.645245286e-01 -1.478182076e+00 -1.751221490e+00 4.54 -9.402038354e-01 -1.445521650e+00 -1.715630845e+00 4.56 -9.163695281e-01 -1.413446850e+00 -1.680640799e+00 4.58 -8.930116214e-01 -1.381950403e+00 -1.646247230e+00 4.60 -8.701201864e-01 -1.351024909e+00 -1.612445758e+00 4.62 -8.476853579e-01 -1.320662855e+00 -1.579231756e+00 4.64 -8.256973409e-01 -1.290856630e+00 -1.546600372e+00 4.66 -8.041464164e-01 -1.261598540e+00 -1.514546548e+00 4.68 -7.830229473e-01 -1.232880819e+00 -1.483065038e+00 4.70 -7.623173833e-01 -1.204695640e+00 -1.452150418e+00 4.72 -7.420202656e-01 -1.177035124e+00 -1.421797112e+00 4.74 -7.221222308e-01 -1.149891352e+00 -1.391999396e+00 4.76 -7.026140145e-01 -1.123256372e+00 -1.362751421e+00 4.78 -6.834864549e-01 -1.097122207e+00 -1.334047221e+00 4.80 -6.647304950e-01 -1.071480858e+00 -1.305880729e+00 4.82 -6.463378384e-01 -1.046324314e+00 -1.278245788e+00 4.84 -6.317281752e-01 -1.021644553e+00 -1.251136163e+00 4.86 -6.459399548e-01 -9.974335472e-01 -1.224545553e+00 4.88 -6.204903327e-01 -9.736832665e-01 -1.198467600e+00 4.90 -2.781602044e-01 -9.503856784e-01 -1.172895904e+00 4.92 -2.642454592e-01 -9.275327509e-01 -1.147824025e+00 4.94 -2.507070805e-01 -9.051164532e-01 -1.123245499e+00 4.96 -2.375395211e-01 -8.831287556e-01 -1.099153844e+00 4.98 -2.247373189e-01 -8.615616299e-01 -1.075542569e+00 5.00 -2.122950921e-01 -8.404070493e-01 -1.052405181e+00 5.02 -2.002075327e-01 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