# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = TaZr3 # 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 2025-12-17 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 4.010623819e+02 nan nan 0.98 3.659181858e+02 nan nan 1.00 3.339201846e+02 nan nan 1.02 3.053029039e+02 nan nan 1.04 2.793600758e+02 nan nan 1.06 2.553905249e+02 3.791856889e+02 nan 1.08 2.334364136e+02 3.491461993e+02 4.006163537e+02 1.10 2.140983240e+02 3.212709854e+02 3.687636269e+02 1.12 1.966149450e+02 2.954517259e+02 3.404009683e+02 1.14 1.806131457e+02 2.716914258e+02 3.143596362e+02 1.16 1.656752262e+02 2.506900828e+02 2.900838826e+02 1.18 1.522554257e+02 2.318245249e+02 2.680598403e+02 1.20 1.400797954e+02 2.140538352e+02 2.478805337e+02 1.22 1.291439440e+02 1.976161616e+02 2.296190011e+02 1.24 1.190109700e+02 1.825366546e+02 2.128631377e+02 1.26 1.094526704e+02 1.685445467e+02 1.967426669e+02 1.28 1.006896604e+02 1.555390455e+02 1.815325205e+02 1.30 9.254516118e+01 1.438420973e+02 1.677492613e+02 1.32 8.498208875e+01 1.330343605e+02 1.553495507e+02 1.34 7.801938355e+01 1.231734301e+02 1.441377560e+02 1.36 7.161359697e+01 1.140310953e+02 1.337040064e+02 1.38 6.577473533e+01 1.056338946e+02 1.238721012e+02 1.40 6.044976790e+01 9.789353852e+01 1.148532396e+02 1.42 5.546998405e+01 9.058295328e+01 1.064469276e+02 1.44 5.082621049e+01 8.373554448e+01 9.847909976e+01 1.46 4.667690646e+01 7.736579782e+01 9.097760540e+01 1.48 4.311947543e+01 7.153648640e+01 8.420720178e+01 1.50 3.984004268e+01 6.610713476e+01 7.827093724e+01 1.52 3.671283752e+01 6.099257489e+01 7.275684597e+01 1.54 3.375771968e+01 5.634885499e+01 6.761593065e+01 1.56 3.106920392e+01 5.216680222e+01 6.276464276e+01 1.58 2.868693705e+01 4.836285009e+01 5.827678466e+01 1.60 2.650342685e+01 4.488046975e+01 5.413438432e+01 1.62 2.450074067e+01 4.167922521e+01 5.024202839e+01 1.64 2.260861839e+01 3.867811044e+01 4.657887064e+01 1.66 2.079492510e+01 3.587537841e+01 4.313513478e+01 1.68 1.910790240e+01 3.329117046e+01 3.994816561e+01 1.70 1.754277920e+01 3.091803488e+01 3.703993225e+01 1.72 1.616084630e+01 2.871149399e+01 3.429137454e+01 1.74 1.489265145e+01 2.663459815e+01 3.168792172e+01 1.76 1.372914965e+01 2.471531105e+01 2.934153725e+01 1.78 1.262624046e+01 2.299684644e+01 2.726827334e+01 1.80 1.157260165e+01 2.142344769e+01 2.539103215e+01 1.82 1.061428745e+01 1.990353323e+01 2.363193829e+01 1.84 9.777188993e+00 1.848380851e+01 2.198153160e+01 1.86 8.992415187e+00 1.712296417e+01 2.044879260e+01 1.88 8.265479098e+00 1.586114070e+01 1.901938731e+01 1.90 7.589213179e+00 1.468539415e+01 1.770710974e+01 1.92 6.957514268e+00 1.358653806e+01 1.649785346e+01 1.94 6.361854498e+00 1.255792287e+01 1.537429358e+01 1.96 5.782768541e+00 1.158321968e+01 1.432395859e+01 1.98 5.213146631e+00 1.063539199e+01 1.333403205e+01 2.00 4.660562109e+00 9.689403998e+00 1.239603841e+01 2.02 4.111043101e+00 8.787975921e+00 1.151939521e+01 2.04 3.580868399e+00 7.985624045e+00 1.074549398e+01 2.06 3.072847192e+00 7.292733416e+00 1.000221007e+01 2.08 2.559522311e+00 6.671901207e+00 9.221643871e+00 2.10 1.968944186e+00 6.119594116e+00 8.481264724e+00 2.12 1.246455936e+00 5.623266757e+00 7.883462904e+00 2.14 5.364738128e-01 5.074990115e+00 7.263824056e+00 2.16 -1.046755384e-01 4.530285058e+00 6.671125720e+00 2.18 -7.195574883e-01 4.004865550e+00 6.080983978e+00 2.20 -1.270218464e+00 3.515478333e+00 5.473281213e+00 2.22 -1.780269504e+00 3.062769289e+00 4.850826873e+00 2.24 -2.246261103e+00 2.638168793e+00 4.232635813e+00 2.26 -2.645565244e+00 2.234833524e+00 3.643204121e+00 2.28 -2.974089624e+00 1.672404321e+00 3.125709079e+00 2.30 -3.293037976e+00 1.053016936e+00 2.652435151e+00 2.32 -3.619120157e+00 4.637740632e-01 2.241614237e+00 2.34 -3.928087450e+00 -9.408765126e-02 1.850939969e+00 2.36 -4.216835046e+00 -6.169308266e-01 1.214927771e+00 2.38 -4.483474112e+00 -1.106013357e+00 5.547640830e-01 2.40 -4.724357879e+00 -1.567719009e+00 -5.435048990e-02 2.42 -4.938881787e+00 -1.985886972e+00 -5.883318778e-01 2.44 -5.131572024e+00 -2.385645054e+00 -1.101913823e+00 2.46 -5.312748283e+00 -2.749272467e+00 -1.558921311e+00 2.48 -5.500029670e+00 -3.084767854e+00 -1.961407762e+00 2.50 -5.669968675e+00 -3.391102934e+00 -2.316671190e+00 2.52 -5.816173758e+00 -3.673833372e+00 -2.633133404e+00 2.54 -5.944648946e+00 -3.937833313e+00 -2.920452266e+00 2.56 -6.056656555e+00 -4.186451410e+00 -3.190358634e+00 2.58 -6.163685388e+00 -4.420462810e+00 -3.449700594e+00 2.60 -6.273318466e+00 -4.641248518e+00 -3.700882716e+00 2.62 -6.377554428e+00 -4.850117232e+00 -3.943979205e+00 2.64 -6.460323125e+00 -5.048099634e+00 -4.180411738e+00 2.66 -6.509055725e+00 -5.240610182e+00 -4.413635178e+00 2.68 -6.530240846e+00 -5.423114221e+00 -4.643221366e+00 2.70 -6.551946776e+00 -5.589975413e+00 -4.860104554e+00 2.72 -6.589012665e+00 -5.747878319e+00 -5.053986173e+00 2.74 -6.623833418e+00 -5.892041051e+00 -5.219313416e+00 2.76 -6.648540302e+00 -6.011996862e+00 -5.367228503e+00 2.78 -6.660096248e+00 -6.115027714e+00 -5.513410519e+00 2.80 -6.662793809e+00 -6.206309871e+00 -5.664565728e+00 2.82 -6.661751675e+00 -6.290030007e+00 -5.802797425e+00 2.84 -6.656292855e+00 -6.372375365e+00 -5.924684699e+00 2.86 -6.644747859e+00 -6.450089431e+00 -6.037852197e+00 2.88 -6.626539444e+00 -6.516538743e+00 -6.141489648e+00 2.90 -6.601098503e+00 -6.568704944e+00 -6.234648097e+00 2.92 -6.568833777e+00 -6.608359478e+00 -6.322167622e+00 2.94 -6.531281575e+00 -6.641152538e+00 -6.403154964e+00 2.96 -6.491408522e+00 -6.671211889e+00 -6.472858279e+00 2.98 -6.452447275e+00 -6.698790398e+00 -6.530348617e+00 3.00 -6.416410376e+00 -6.720420041e+00 -6.576759176e+00 3.02 -6.383147746e+00 -6.731890290e+00 -6.617021832e+00 3.04 -6.350971437e+00 -6.731652110e+00 -6.653072270e+00 3.06 -6.319008384e+00 -6.721857123e+00 -6.677968152e+00 3.08 -6.287855930e+00 -6.710827161e+00 -6.688311350e+00 3.10 -6.258843038e+00 -6.706909095e+00 -6.693146001e+00 3.12 -6.230965950e+00 -6.709899168e+00 -6.700712225e+00 3.14 -6.201620734e+00 -6.708336576e+00 -6.712749130e+00 3.16 -6.168832043e+00 -6.693146393e+00 -6.724363909e+00 3.18 -6.130102581e+00 -6.658091668e+00 -6.730693159e+00 3.20 -6.082383099e+00 -6.610949677e+00 -6.728134122e+00 3.22 -6.023760581e+00 -6.566932982e+00 -6.715627826e+00 3.24 -5.953957650e+00 -6.538299828e+00 -6.694999362e+00 3.26 -5.874308339e+00 -6.519556873e+00 -6.667838094e+00 3.28 -5.792407282e+00 -6.502317398e+00 -6.636194235e+00 3.30 -5.719615537e+00 -6.487497509e+00 -6.602319007e+00 3.32 -5.661849064e+00 -6.473354719e+00 -6.567438569e+00 3.34 -5.610663804e+00 -6.457090636e+00 -6.532005984e+00 3.36 -5.560843447e+00 -6.435691942e+00 -6.496284155e+00 3.38 -5.510279264e+00 -6.406090388e+00 -6.461062668e+00 3.40 -5.460838580e+00 -6.365141760e+00 -6.427857300e+00 3.42 -5.414183109e+00 -6.311386998e+00 -6.398374481e+00 3.44 -5.371373100e+00 -6.246998474e+00 -6.373804966e+00 3.46 -5.323649118e+00 -6.175040051e+00 -6.350735159e+00 3.48 -5.257533302e+00 -6.099531040e+00 -6.322921624e+00 3.50 -5.164924177e+00 -6.024790713e+00 -6.283325226e+00 3.52 -5.037291729e+00 -5.952796177e+00 -6.228166547e+00 3.54 -4.871725910e+00 -5.879680141e+00 -6.159911406e+00 3.56 -4.669163200e+00 -5.799579417e+00 -6.087540979e+00 3.58 -4.435892286e+00 -5.717979249e+00 -6.031033474e+00 3.60 -4.181549098e+00 -5.644533761e+00 -5.986137324e+00 3.62 -3.919745042e+00 -5.580059284e+00 -5.938680914e+00 3.64 -3.664422934e+00 -5.517142904e+00 -5.888605652e+00 3.66 -3.418016629e+00 -5.450228851e+00 -5.835759307e+00 3.68 -3.178220894e+00 -5.376693897e+00 -5.780671666e+00 3.70 -2.943087627e+00 -5.295653289e+00 -5.725107112e+00 3.72 -2.718424961e+00 -5.206069018e+00 -5.670849987e+00 3.74 -2.514498306e+00 -5.108595281e+00 -5.619479076e+00 3.76 -2.339637621e+00 -5.008571890e+00 -5.572466641e+00 3.78 -2.200155962e+00 -4.913888852e+00 -5.531297620e+00 3.80 -2.090985020e+00 -4.832713743e+00 -5.496960140e+00 3.82 -2.001627026e+00 -4.757434777e+00 -5.467529634e+00 3.84 -1.923709249e+00 -4.681104352e+00 -5.439344931e+00 3.86 -1.851632864e+00 -4.600979397e+00 -5.408533491e+00 3.88 -1.782358737e+00 -4.513606610e+00 -5.370877402e+00 3.90 -1.715700288e+00 -4.413534031e+00 -5.321498199e+00 3.92 -1.652054922e+00 -4.294397263e+00 -5.254454538e+00 3.94 -1.591548264e+00 -4.151515905e+00 -5.163468478e+00 3.96 -1.534708288e+00 -3.985448072e+00 -5.046310377e+00 3.98 -1.482045630e+00 -3.799121543e+00 -4.901167556e+00 4.00 -1.434078558e+00 -3.598352687e+00 -4.725520518e+00 4.02 -1.390638187e+00 -3.390468937e+00 -4.518588501e+00 4.04 -1.351110928e+00 -3.181229849e+00 -4.290397731e+00 4.06 -1.314834300e+00 -2.975804477e+00 -4.055492107e+00 4.08 -1.280973181e+00 -2.778894611e+00 -3.826946900e+00 4.10 -1.248497832e+00 -2.599050049e+00 -3.608094350e+00 4.12 -1.216459430e+00 -2.443165116e+00 -3.396481322e+00 4.14 -1.184555223e+00 -2.314897933e+00 -3.190269228e+00 4.16 -1.152699379e+00 -2.213508851e+00 -2.989540808e+00 4.18 -1.120735506e+00 -2.131144573e+00 -2.801993102e+00 4.20 -1.088584455e+00 -2.060520019e+00 -2.634870211e+00 4.22 -1.056631259e+00 -1.996271145e+00 -2.491046642e+00 4.24 -1.025444418e+00 -1.934795813e+00 -2.370774088e+00 4.26 -9.954274344e-01 -1.873941736e+00 -2.270338242e+00 4.28 -9.669838369e-01 -1.813423437e+00 -2.183372076e+00 4.30 -9.405344775e-01 -1.753256268e+00 -2.104628371e+00 4.32 -9.161465827e-01 -1.693198086e+00 -2.030721762e+00 4.34 -8.935169764e-01 -1.632826347e+00 -1.959594106e+00 4.36 -8.723712857e-01 -1.572124247e+00 -1.890492297e+00 4.38 -8.521717552e-01 -1.511640978e+00 -1.824585906e+00 4.40 -8.322121111e-01 -1.452495588e+00 -1.762358476e+00 4.42 -8.118066712e-01 -1.395879150e+00 -1.702030836e+00 4.44 -7.904240509e-01 -1.342922520e+00 -1.644825656e+00 4.46 -7.675565294e-01 -1.294511343e+00 -1.591852848e+00 4.48 -7.427075991e-01 -1.250635614e+00 -1.543427629e+00 4.50 -7.159819448e-01 -1.210496073e+00 -1.498706850e+00 4.52 -6.877795895e-01 -1.173233971e+00 -1.456664580e+00 4.54 -6.585772124e-01 -1.137998156e+00 -1.416246037e+00 4.56 -6.289532116e-01 -1.103976874e+00 -1.376415256e+00 4.58 -5.994965420e-01 -1.070341698e+00 -1.336198058e+00 4.60 -5.707308091e-01 -1.036347459e+00 -1.294721296e+00 4.62 -5.428146501e-01 -1.001961749e+00 -1.252080605e+00 4.64 -5.157726068e-01 -9.676059158e-01 -1.208985345e+00 4.66 -4.895849211e-01 -9.337112677e-01 -1.166065701e+00 4.68 -4.642227487e-01 -9.007342386e-01 -1.123909249e+00 4.70 -4.396573233e-01 -8.691798822e-01 -1.083120519e+00 4.72 -4.158905537e-01 -8.395424278e-01 -1.044370572e+00 4.74 -3.931128172e-01 -8.121840806e-01 -1.008246143e+00 4.76 -3.715920775e-01 -7.868944047e-01 -9.746410169e-01 4.78 -3.515877601e-01 -7.633047166e-01 -9.433155249e-01 4.80 -3.333315932e-01 -7.410237647e-01 -9.140649371e-01 4.82 -3.170570682e-01 -7.197400116e-01 -8.866613570e-01 4.84 -3.029927611e-01 -6.992527047e-01 -8.608504211e-01 4.86 -2.910465907e-01 -6.793618116e-01 -8.363563793e-01 4.88 -2.806163977e-01 -6.598761242e-01 -8.129024290e-01 4.90 -2.710656240e-01 -6.405645210e-01 -7.901350700e-01 4.92 -2.617623942e-01 -6.211818532e-01 -7.676579086e-01 4.94 -2.520735387e-01 -6.015051516e-01 -7.450699015e-01 4.96 -2.413781975e-01 -5.813042669e-01 -7.219667997e-01 4.98 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