# 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 = Ta3Ti # 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 2024-11-27 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 2.318730341e+02 nan nan 1.06 2.193114189e+02 nan nan 1.08 2.073487612e+02 nan nan 1.10 1.959583993e+02 nan nan 1.12 1.851148080e+02 2.386858913e+02 nan 1.14 1.747935518e+02 2.268687370e+02 nan 1.16 1.649712397e+02 2.155655585e+02 2.275776393e+02 1.18 1.556254818e+02 2.047555736e+02 2.165691581e+02 1.20 1.467348476e+02 1.944187999e+02 2.060302204e+02 1.22 1.382788267e+02 1.845360250e+02 1.959420202e+02 1.24 1.302377897e+02 1.750887788e+02 1.862864808e+02 1.26 1.225929523e+02 1.660593049e+02 1.770462267e+02 1.28 1.153263396e+02 1.574305347e+02 1.682045567e+02 1.30 1.084207525e+02 1.491860614e+02 1.597454181e+02 1.32 1.018597355e+02 1.413101156e+02 1.516533820e+02 1.34 9.562754513e+01 1.337875415e+02 1.439136195e+02 1.36 8.970912081e+01 1.266037736e+02 1.365118784e+02 1.38 8.409005572e+01 1.197448149e+02 1.294344616e+02 1.40 7.875656965e+01 1.131972156e+02 1.226682055e+02 1.42 7.369548266e+01 1.069480526e+02 1.162004597e+02 1.44 6.889418987e+01 1.009849093e+02 1.100190673e+02 1.46 6.434063723e+01 9.529585721e+01 1.041123464e+02 1.48 6.002329840e+01 8.986943690e+01 9.846907124e+01 1.50 5.593115246e+01 8.469464074e+01 9.307845527e+01 1.52 5.205366262e+01 7.976089568e+01 8.793013416e+01 1.54 4.838075572e+01 7.505804679e+01 8.301414960e+01 1.56 4.490280266e+01 7.057634150e+01 7.832093381e+01 1.58 4.161059962e+01 6.630641428e+01 7.384129452e+01 1.60 3.849534995e+01 6.223927197e+01 6.956640063e+01 1.62 3.554864698e+01 5.836627959e+01 6.548776834e+01 1.64 3.276245737e+01 5.467914676e+01 6.159724782e+01 1.66 3.012910529e+01 5.116991450e+01 5.788701044e+01 1.68 2.764125713e+01 4.783094260e+01 5.434953641e+01 1.70 2.529190694e+01 4.465489743e+01 5.097760293e+01 1.72 2.307436241e+01 4.163474020e+01 4.776427280e+01 1.74 2.098223149e+01 3.876371566e+01 4.470288346e+01 1.76 1.900940946e+01 3.603534121e+01 4.178703639e+01 1.78 1.715006669e+01 3.344339641e+01 3.901058700e+01 1.80 1.539863676e+01 3.098191287e+01 3.636763485e+01 1.82 1.374980516e+01 2.864516456e+01 3.385251426e+01 1.84 1.219849845e+01 2.642765844e+01 3.145978525e+01 1.86 1.073987384e+01 2.432412544e+01 2.918422486e+01 1.88 9.369309245e+00 2.232951176e+01 2.702081880e+01 1.90 8.082393709e+00 2.043897058e+01 2.496475336e+01 1.92 6.874918284e+00 1.864785396e+01 2.301140772e+01 1.94 5.742867242e+00 1.695170511e+01 2.115634646e+01 1.96 4.682409682e+00 1.534625098e+01 1.939531240e+01 1.98 3.689891482e+00 1.382739501e+01 1.772421974e+01 2.00 2.761827587e+00 1.239121033e+01 1.613914738e+01 2.02 1.894894622e+00 1.103393300e+01 1.463633260e+01 2.04 1.085923816e+00 9.751955726e+00 1.321216485e+01 2.06 3.318942313e-01 8.541821619e+00 1.186317990e+01 2.08 -3.700737423e-01 7.400218327e+00 1.058605415e+01 2.10 -1.022724593e+00 6.323972316e+00 9.377599159e+00 2.12 -1.628673649e+00 5.310043393e+00 8.234756381e+00 2.14 -2.190412780e+00 4.355519427e+00 7.154592126e+00 2.16 -2.710315856e+00 3.457611277e+00 6.134292685e+00 2.18 -3.190643984e+00 2.613647909e+00 5.171159654e+00 2.20 -3.633550509e+00 1.821071698e+00 4.262605432e+00 2.22 -4.041085814e+00 1.077433909e+00 3.406148891e+00 2.24 -4.415201906e+00 3.803903527e-01 2.599411213e+00 2.26 -4.757756817e+00 -2.723027982e-01 1.840111880e+00 2.28 -5.070518804e+00 -8.827930258e-01 1.126064822e+00 2.30 -5.355170385e+00 -1.453135338e+00 4.551747123e-01 2.32 -5.613312186e+00 -1.985295983e+00 -1.745666032e-01 2.34 -5.846466635e+00 -2.481156031e+00 -7.650835310e-01 2.36 -6.056081494e+00 -2.942514808e+00 -1.318220031e+00 2.38 -6.243533236e+00 -3.371093206e+00 -1.835742790e+00 2.40 -6.410130281e+00 -3.768536859e+00 -2.319344272e+00 2.42 -6.557116088e+00 -4.136419202e+00 -2.770645652e+00 2.44 -6.685672121e+00 -4.476244409e+00 -3.191199642e+00 2.46 -6.796920674e+00 -4.789450215e+00 -3.582493205e+00 2.48 -6.891927588e+00 -5.077410636e+00 -3.945950165e+00 2.50 -6.971704841e+00 -5.341438574e+00 -4.282933715e+00 2.52 -7.037213026e+00 -5.582788330e+00 -4.594748840e+00 2.54 -7.089363726e+00 -5.802658010e+00 -4.882644629e+00 2.56 -7.129021778e+00 -6.002191843e+00 -5.147816515e+00 2.58 -7.157007448e+00 -6.182482413e+00 -5.391408420e+00 2.60 -7.174098501e+00 -6.344572787e+00 -5.614514819e+00 2.62 -7.181032184e+00 -6.489458581e+00 -5.818182724e+00 2.64 -7.178507126e+00 -6.618089927e+00 -6.003413595e+00 2.66 -7.167185149e+00 -6.731373377e+00 -6.171165176e+00 2.68 -7.147692999e+00 -6.830173716e+00 -6.322353255e+00 2.70 -7.120624005e+00 -6.915315724e+00 -6.457853365e+00 2.72 -7.086539661e+00 -6.987585845e+00 -6.578502410e+00 2.74 -7.045971139e+00 -7.047733811e+00 -6.685100239e+00 2.76 -6.999420735e+00 -7.096474191e+00 -6.778411144e+00 2.78 -6.947363252e+00 -7.134487874e+00 -6.859165319e+00 2.80 -6.890247316e+00 -7.162423508e+00 -6.928060243e+00 2.82 -6.828496640e+00 -7.180898864e+00 -6.985762024e+00 2.84 -6.762511228e+00 -7.190502162e+00 -7.032906683e+00 2.86 -6.692668522e+00 -7.191793330e+00 -7.070101390e+00 2.88 -6.619324507e+00 -7.185305223e+00 -7.097925653e+00 2.90 -6.542814754e+00 -7.171544785e+00 -7.116932460e+00 2.92 -6.463455425e+00 -7.150994171e+00 -7.127649373e+00 2.94 -6.381544227e+00 -7.124111820e+00 -7.130579586e+00 2.96 -6.297361329e+00 -7.091333484e+00 -7.126202935e+00 2.98 -6.211170226e+00 -7.053073219e+00 -7.114976874e+00 3.00 -6.123218580e+00 -7.009724331e+00 -7.097337405e+00 3.02 -6.033739006e+00 -6.961660290e+00 -7.073699982e+00 3.04 -5.942949833e+00 -6.909235597e+00 -7.044460370e+00 3.06 -5.851055826e+00 -6.852786628e+00 -7.009995474e+00 3.08 -5.758248873e+00 -6.792632433e+00 -6.970664135e+00 3.10 -5.664708647e+00 -6.729075508e+00 -6.926807898e+00 3.12 -5.570603225e+00 -6.662402533e+00 -6.878751742e+00 3.14 -5.476089696e+00 -6.592885079e+00 -6.826804784e+00 3.16 -5.381314450e+00 -6.520780290e+00 -6.771260962e+00 3.18 -5.286339650e+00 -6.446331531e+00 -6.712399681e+00 3.20 -5.191011597e+00 -6.369769015e+00 -6.650486436e+00 3.22 -5.096150355e+00 -6.291310399e+00 -6.585773415e+00 3.24 -5.001637993e+00 -6.211161356e+00 -6.518500071e+00 3.26 -4.907457950e+00 -6.129516128e+00 -6.448893676e+00 3.28 -4.813704955e+00 -6.046558048e+00 -6.377169850e+00 3.30 -4.720466621e+00 -5.962460048e+00 -6.303533071e+00 3.32 -4.627823825e+00 -5.877385141e+00 -6.228177162e+00 3.34 -4.535851087e+00 -5.791486882e+00 -6.151285758e+00 3.36 -4.444616910e+00 -5.704909811e+00 -6.073032760e+00 3.38 -4.354184122e+00 -5.617789882e+00 -5.993582761e+00 3.40 -4.264610189e+00 -5.530254864e+00 -5.913091463e+00 3.42 -4.175949710e+00 -5.442424732e+00 -5.831705743e+00 3.44 -4.088308879e+00 -5.354412040e+00 -5.749554608e+00 3.46 -4.001771645e+00 -5.266322277e+00 -5.666755905e+00 3.48 -3.916075171e+00 -5.178254208e+00 -5.583491046e+00 3.50 -3.831439251e+00 -5.090300201e+00 -5.499846525e+00 3.52 -3.747910893e+00 -5.002546540e+00 -5.415929291e+00 3.54 -3.665517791e+00 -4.915073721e+00 -5.331843050e+00 3.56 -3.584284322e+00 -4.827956742e+00 -5.247685368e+00 3.58 -3.504231749e+00 -4.741265373e+00 -5.163547956e+00 3.60 -3.425378412e+00 -4.655064419e+00 -5.079516941e+00 3.62 -3.347739912e+00 -4.569413452e+00 -4.995673129e+00 3.64 -3.271329279e+00 -4.484261936e+00 -4.912092250e+00 3.66 -3.196157140e+00 -4.399186385e+00 -4.828845199e+00 3.68 -3.122231874e+00 -4.314973615e+00 -4.745998265e+00 3.70 -3.049559757e+00 -4.232098511e+00 -4.663613348e+00 3.72 -2.978145103e+00 -4.150009147e+00 -4.581748171e+00 3.74 -2.907990398e+00 -4.068742075e+00 -4.500456479e+00 3.76 -2.839096424e+00 -3.988330597e+00 -4.419788230e+00 3.78 -2.771462377e+00 -3.908804941e+00 -4.339789784e+00 3.80 -2.705085984e+00 -3.830192424e+00 -4.260504072e+00 3.82 -2.639963602e+00 -3.752517611e+00 -4.181970769e+00 3.84 -2.576090328e+00 -3.675802470e+00 -4.104226452e+00 3.86 -2.513460088e+00 -3.600066508e+00 -4.027304757e+00 3.88 -2.452065729e+00 -3.525326917e+00 -3.951236523e+00 3.90 -2.391899106e+00 -3.451598700e+00 -3.876049932e+00 3.92 -2.332951161e+00 -3.378894800e+00 -3.801770650e+00 3.94 -2.275212001e+00 -3.307226216e+00 -3.728421945e+00 3.96 -2.218670967e+00 -3.236602119e+00 -3.656024818e+00 3.98 -2.163316705e+00 -3.167029961e+00 -3.584598116e+00 4.00 -2.109137229e+00 -3.098515577e+00 -3.514158644e+00 4.02 -2.056119982e+00 -3.031063284e+00 -3.444721273e+00 4.04 -2.004251891e+00 -2.964675976e+00 -3.376299039e+00 4.06 -1.953519425e+00 -2.899355215e+00 -3.308903243e+00 4.08 -1.903908642e+00 -2.835101311e+00 -3.242543542e+00 4.10 -1.855405236e+00 -2.771913409e+00 -3.177228034e+00 4.12 -1.807994585e+00 -2.709789564e+00 -3.112963348e+00 4.14 -1.761661792e+00 -2.648726814e+00 -3.049754718e+00 4.16 -1.716391725e+00 -2.588721252e+00 -2.987606063e+00 4.18 -1.672169051e+00 -2.529768090e+00 -2.926519096e+00 4.20 -1.628978276e+00 -2.471861726e+00 -2.866400017e+00 4.22 -1.586803774e+00 -2.414995801e+00 -2.807174920e+00 4.24 -1.545629820e+00 -2.359163260e+00 -2.749930143e+00 4.26 -1.505440617e+00 -2.304356400e+00 -2.693960737e+00 4.28 -1.466220325e+00 -2.250566932e+00 -2.639029504e+00 4.30 -1.427953083e+00 -2.197786021e+00 -2.585152454e+00 4.32 -1.390623036e+00 -2.146004336e+00 -2.532325561e+00 4.34 -1.354214355e+00 -2.095212097e+00 -2.480543989e+00 4.36 -1.318711259e+00 -2.045399114e+00 -2.429802129e+00 4.38 -1.284098030e+00 -1.996554827e+00 -2.380093644e+00 4.40 -1.250359036e+00 -1.948668347e+00 -2.331411507e+00 4.42 -1.217478745e+00 -1.901728489e+00 -2.283748031e+00 4.44 -1.185441739e+00 -1.855723805e+00 -2.237094907e+00 4.46 -1.154232729e+00 -1.810642621e+00 -2.191443233e+00 4.48 -1.123836569e+00 -1.766473062e+00 -2.146783539e+00 4.50 -1.094238266e+00 -1.723203086e+00 -2.103105816e+00 4.52 -1.065422991e+00 -1.680820505e+00 -2.060399539e+00 4.54 -1.037376089e+00 -1.639313015e+00 -2.018653687e+00 4.56 -1.010083088e+00 -1.598668221e+00 -1.977856765e+00 4.58 -9.835297069e-01 -1.558873653e+00 -1.937996818e+00 4.60 -9.577018603e-01 -1.519916793e+00 -1.899061452e+00 4.62 -9.325856665e-01 -1.481785094e+00 -1.861037843e+00 4.64 -9.081674512e-01 -1.444465995e+00 -1.823912751e+00 4.66 -8.844337515e-01 -1.407946938e+00 -1.787672535e+00 4.68 -8.613713191e-01 -1.372215387e+00 -1.752303156e+00 4.70 -8.389671216e-01 -1.337258840e+00 -1.717790189e+00 4.72 -8.172083439e-01 -1.303064840e+00 -1.684118830e+00 4.74 -7.960823877e-01 -1.269620989e+00 -1.651273901e+00 4.76 -7.755768704e-01 -1.236914956e+00 -1.619239857e+00 4.78 -7.556796227e-01 -1.204934490e+00 -1.588000790e+00 4.80 -7.363786852e-01 -1.173667422e+00 -1.557540433e+00 4.82 -7.176623923e-01 -1.143101676e+00 -1.527842163e+00 4.84 -6.999868979e-01 -1.113225271e+00 -1.498889011e+00 4.86 -6.786226189e-01 -1.084026329e+00 -1.470663660e+00 4.88 -5.026019465e-01 -1.055493076e+00 -1.443148454e+00 4.90 -9.645936048e-02 -1.027613843e+00 -1.416325408e+00 4.92 -8.211323091e-02 -1.000377070e+00 -1.390176210e+00 4.94 -6.833529984e-02 -9.737713048e-01 -1.364682234e+00 4.96 -5.511708008e-02 -9.477852028e-01 -1.339824554e+00 4.98 -4.244980581e-02 -9.224075264e-01 -1.315583957e+00 5.00 -3.032442867e-02 -8.976271433e-01 -1.291940961e+00 5.02 -1.873161565e-02 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