# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = AlTi3 # 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 2025-07-01 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 3.099377745e+02 nan nan 0.92 2.977542741e+02 nan nan 0.94 2.855502940e+02 nan nan 0.96 2.733331552e+02 nan nan 0.98 2.611280800e+02 2.195891537e+02 nan 1.00 2.489720118e+02 2.122056730e+02 nan 1.02 2.369087185e+02 2.046573685e+02 2.874998450e+02 1.04 2.249849792e+02 1.969914542e+02 2.784672689e+02 1.06 2.132505655e+02 1.892625407e+02 2.693313538e+02 1.08 2.018100756e+02 1.816751761e+02 2.603916196e+02 1.10 1.907082431e+02 1.742810628e+02 2.517161727e+02 1.12 1.799581369e+02 1.670562801e+02 2.432585718e+02 1.14 1.695725485e+02 1.599861538e+02 2.349859197e+02 1.16 1.595628998e+02 1.530628389e+02 2.268758120e+02 1.18 1.499385826e+02 1.462835299e+02 2.189140611e+02 1.20 1.407065415e+02 1.396490172e+02 2.110928076e+02 1.22 1.318710801e+02 1.331625335e+02 2.034089598e+02 1.24 1.234338417e+02 1.268288410e+02 1.958628993e+02 1.26 1.153939038e+02 1.206535172e+02 1.884574098e+02 1.28 1.077479512e+02 1.146424048e+02 1.811968070e+02 1.30 1.004904987e+02 1.088011995e+02 1.740862257e+02 1.32 9.361414116e+01 1.031351474e+02 1.671310369e+02 1.34 8.710982002e+01 9.764883132e+01 1.603363718e+02 1.36 8.096708839e+01 9.234602923e+01 1.537067375e+02 1.38 7.517436645e+01 8.722963014e+01 1.472457124e+02 1.40 6.971918166e+01 8.230159547e+01 1.409557153e+02 1.42 6.458839058e+01 7.756295634e+01 1.348378448e+02 1.44 5.976838024e+01 7.301383828e+01 1.288917898e+02 1.46 5.524524794e+01 6.865350098e+01 1.231158115e+02 1.48 5.100495977e+01 6.448039539e+01 1.175068000e+02 1.50 4.703349011e+01 6.049223211e+01 1.120604087e+02 1.52 4.331695274e+01 5.668605489e+01 1.067712580e+02 1.54 3.984168881e+01 5.305831685e+01 1.016332056e+02 1.56 3.659434073e+01 4.960495723e+01 9.663967082e+01 1.58 3.356192032e+01 4.632147691e+01 9.178400198e+01 1.60 3.073186334e+01 4.320301147e+01 8.705984908e+01 1.62 2.809207173e+01 4.024440063e+01 8.246152728e+01 1.64 2.563094476e+01 3.744025345e+01 7.798434774e+01 1.66 2.333740083e+01 3.478500882e+01 7.362488412e+01 1.68 2.120089081e+01 3.227299089e+01 6.938115109e+01 1.70 1.921140455e+01 2.989845936e+01 6.525267880e+01 1.72 1.735947202e+01 2.765565465e+01 6.124047523e+01 1.74 1.563615788e+01 2.553883793e+01 5.734687920e+01 1.76 1.403305193e+01 2.354232549e+01 5.357531772e+01 1.78 1.254225679e+01 2.166052189e+01 4.992999025e+01 1.80 1.115637274e+01 1.988794703e+01 4.641550892e+01 1.82 9.868478570e+00 1.821926817e+01 4.303652631e+01 1.84 8.672119556e+00 1.664930534e+01 3.979738116e+01 1.86 7.561285951e+00 1.517302671e+01 3.670178783e+01 1.88 6.530412932e+00 1.378556146e+01 3.375258805e+01 1.90 5.574328547e+00 1.248221034e+01 3.095157591e+01 1.92 4.688186130e+00 1.125845369e+01 2.829939842e+01 1.94 3.867434977e+00 1.010995719e+01 2.579552754e+01 1.96 3.107802358e+00 9.032575585e+00 2.343829433e+01 1.98 2.405276992e+00 8.022354749e+00 2.122497263e+01 2.00 1.756093351e+00 7.075532168e+00 1.915189860e+01 2.02 1.156716832e+00 6.188533906e+00 1.721461208e+01 2.04 6.038298687e-01 5.357965969e+00 1.540800811e+01 2.06 9.431911548e-02 4.580614206e+00 1.372649699e+01 2.08 -3.747361078e-01 3.853436477e+00 1.216414392e+01 2.10 -8.060738726e-01 3.173572132e+00 1.071482208e+01 2.12 -1.202258524e+00 2.538319566e+00 9.372306219e+00 2.14 -1.565688318e+00 1.945118208e+00 8.130356353e+00 2.16 -1.898602228e+00 1.391543485e+00 6.982803006e+00 2.18 -2.203086690e+00 8.753018618e-01 5.923616316e+00 2.20 -2.481082985e+00 3.942259158e-01 4.946960130e+00 2.22 -2.734395741e+00 -5.373048914e-02 4.047232753e+00 2.24 -2.964702546e+00 -4.704969653e-01 3.219096040e+00 2.26 -3.173564264e+00 -8.578913778e-01 2.457494384e+00 2.28 -3.362435283e+00 -1.217624642e+00 1.757665116e+00 2.30 -3.532672937e+00 -1.551305558e+00 1.115141698e+00 2.32 -3.685545752e+00 -1.860446151e+00 5.257502760e-01 2.34 -3.822241555e+00 -2.146465089e+00 -1.440384238e-02 2.36 -3.943873965e+00 -2.410684309e+00 -5.089518972e-01 2.38 -4.051486700e+00 -2.654350973e+00 -9.612743998e-01 2.40 -4.146068723e+00 -2.878645495e+00 -1.374514429e+00 2.42 -4.228611839e+00 -3.084685048e+00 -1.751591229e+00 2.44 -4.300040611e+00 -3.273526881e+00 -2.095213664e+00 2.46 -4.361205900e+00 -3.446171433e+00 -2.407893314e+00 2.48 -4.412893912e+00 -3.603565288e+00 -2.691957154e+00 2.50 -4.455831260e+00 -3.746603954e+00 -2.949559808e+00 2.52 -4.490689638e+00 -3.876134495e+00 -3.182695353e+00 2.54 -4.518090107e+00 -3.992959635e+00 -3.393208668e+00 2.56 -4.538607020e+00 -4.097865027e+00 -3.582806240e+00 2.58 -4.552771611e+00 -4.192202558e+00 -3.753066405e+00 2.60 -4.561075301e+00 -4.281794966e+00 -3.905448961e+00 2.62 -4.563972736e+00 -4.359386520e+00 -4.041304144e+00 2.64 -4.561884604e+00 -4.423583625e+00 -4.161881000e+00 2.66 -4.555200247e+00 -4.479228312e+00 -4.268335141e+00 2.68 -4.544280070e+00 -4.526873452e+00 -4.361735929e+00 2.70 -4.529457792e+00 -4.567031997e+00 -4.443064535e+00 2.72 -4.511042709e+00 -4.600170173e+00 -4.513206616e+00 2.74 -4.492442225e+00 -4.626724593e+00 -4.572980619e+00 2.76 -4.499473107e+00 -4.647106857e+00 -4.623147048e+00 2.78 -4.500174260e+00 -4.661705041e+00 -4.664412845e+00 2.80 -4.469060815e+00 -4.670885094e+00 -4.697435410e+00 2.82 -4.435610333e+00 -4.674992145e+00 -4.722826291e+00 2.84 -4.400018852e+00 -4.674351724e+00 -4.741259230e+00 2.86 -4.362468389e+00 -4.669270916e+00 -4.759214759e+00 2.88 -4.323128023e+00 -4.660039440e+00 -4.791542286e+00 2.90 -4.282154911e+00 -4.646930692e+00 -4.797114106e+00 2.92 -4.239695232e+00 -4.630202729e+00 -4.791591200e+00 2.94 -4.195888260e+00 -4.610107738e+00 -4.781333800e+00 2.96 -4.150875794e+00 -4.586915864e+00 -4.766773091e+00 2.98 -4.104791804e+00 -4.560886426e+00 -4.748317500e+00 3.00 -4.057760015e+00 -4.532260342e+00 -4.726341778e+00 3.02 -4.009894881e+00 -4.501261690e+00 -4.701189660e+00 3.04 -3.961302515e+00 -4.468099198e+00 -4.673176327e+00 3.06 -3.912081584e+00 -4.432967663e+00 -4.642590660e+00 3.08 -3.862324163e+00 -4.396049311e+00 -4.609697335e+00 3.10 -3.812116580e+00 -4.357515085e+00 -4.574738738e+00 3.12 -3.761540241e+00 -4.317525851e+00 -4.537936738e+00 3.14 -3.710672439e+00 -4.276233518e+00 -4.499494317e+00 3.16 -3.659587179e+00 -4.233782032e+00 -4.459597077e+00 3.18 -3.608355981e+00 -4.190308228e+00 -4.418414627e+00 3.20 -3.557048695e+00 -4.145942506e+00 -4.376101868e+00 3.22 -3.505734283e+00 -4.100809286e+00 -4.332800182e+00 3.24 -3.454481557e+00 -4.055027218e+00 -4.288638532e+00 3.26 -3.403359830e+00 -4.008709123e+00 -4.243734479e+00 3.28 -3.352439430e+00 -3.961961671e+00 -4.198195134e+00 3.30 -3.301791997e+00 -3.914884817e+00 -4.152118038e+00 3.32 -3.251490521e+00 -3.867571060e+00 -4.105591992e+00 3.34 -3.201609031e+00 -3.820104616e+00 -4.058697825e+00 3.36 -3.152221904e+00 -3.772560635e+00 -4.011509129e+00 3.38 -3.103402761e+00 -3.725004589e+00 -3.964092944e+00 3.40 -3.055222982e+00 -3.677491959e+00 -3.916510420e+00 3.42 -3.007749910e+00 -3.630068334e+00 -3.868817446e+00 3.44 -2.961044873e+00 -3.582769964e+00 -3.821065259e+00 3.46 -2.915161196e+00 -3.535624769e+00 -3.773301031e+00 3.48 -2.870142416e+00 -3.488653751e+00 -3.725552271e+00 3.50 -2.826020911e+00 -3.441872679e+00 -3.677436794e+00 3.52 -2.782817119e+00 -3.395293920e+00 -3.627865385e+00 3.54 -2.740539483e+00 -3.348928251e+00 -3.578673923e+00 3.56 -2.699185164e+00 -3.302786514e+00 -3.531305211e+00 3.58 -2.658741461e+00 -3.256880999e+00 -3.484154763e+00 3.60 -2.619187828e+00 -3.211226484e+00 -3.437257165e+00 3.62 -2.580498258e+00 -3.165840902e+00 -3.390647313e+00 3.64 -2.542643822e+00 -3.120745649e+00 -3.344360809e+00 3.66 -2.505595100e+00 -3.075965575e+00 -3.298434253e+00 3.68 -2.469324321e+00 -3.031528716e+00 -3.252905428e+00 3.70 -2.433807027e+00 -2.987465845e+00 -3.207813342e+00 3.72 -2.399023190e+00 -2.943809880e+00 -3.163198093e+00 3.74 -2.364957767e+00 -2.900595218e+00 -3.119100551e+00 3.76 -2.331600725e+00 -2.857857000e+00 -3.075561825e+00 3.78 -2.298946647e+00 -2.815630333e+00 -3.032622526e+00 3.80 -2.266994041e+00 -2.773949472e+00 -2.990321844e+00 3.82 -2.235744477e+00 -2.732846982e+00 -2.948696475e+00 3.84 -2.205201682e+00 -2.692352887e+00 -2.907779464e+00 3.86 -2.175370680e+00 -2.652493856e+00 -2.867599043e+00 3.88 -2.146257028e+00 -2.613292468e+00 -2.828177551e+00 3.90 -2.117866183e+00 -2.574766606e+00 -2.789530554e+00 3.92 -2.090202979e+00 -2.536929054e+00 -2.751666232e+00 3.94 -2.063271207e+00 -2.499787311e+00 -2.714585125e+00 3.96 -2.037073244e+00 -2.463343683e+00 -2.678280257e+00 3.98 -2.011609728e+00 -2.427595620e+00 -2.642737676e+00 4.00 -1.986879222e+00 -2.392536304e+00 -2.607937336e+00 4.02 -1.961663595e+00 -2.358155424e+00 -2.573854292e+00 4.04 -1.916441010e+00 -2.324440086e+00 -2.540460083e+00 4.06 -1.741555476e+00 -2.291375774e+00 -2.507724212e+00 4.08 -9.201135321e-01 -2.258947290e+00 -2.475615597e+00 4.10 -8.288312942e-01 -2.227139604e+00 -2.444103904e+00 4.12 -7.753334896e-01 -2.195938565e+00 -2.413160662e+00 4.14 -7.226849584e-01 -2.165331415e+00 -2.382760116e+00 4.16 -6.710575555e-01 -2.135307105e+00 -2.352879793e+00 4.18 -6.206227743e-01 -2.105856415e+00 -2.323500764e+00 4.20 -5.715482449e-01 -2.076971876e+00 -2.294607657e+00 4.22 -5.239941316e-01 -2.048647550e+00 -2.266188455e+00 4.24 -4.781095721e-01 -2.020878689e+00 -2.238234128e+00 4.26 -4.340293068e-01 -1.993277717e+00 -2.210738193e+00 4.28 -3.918706420e-01 -1.957614018e+00 -2.183696226e+00 4.30 -3.517308808e-01 -1.885486589e+00 -2.157105399e+00 4.32 -3.136853327e-01 -1.743504176e+00 -2.130964067e+00 4.34 -2.777859852e-01 -1.675311873e+00 -2.105271428e+00 4.36 -2.440608838e-01 -1.649882624e+00 -2.080027252e+00 4.38 -2.125142341e-01 -1.624874899e+00 -2.055231698e+00 4.40 -1.849685959e-01 -1.600288062e+00 -2.030885174e+00 4.42 -1.980566791e-01 -1.576121577e+00 -2.006988256e+00 4.44 -6.297709527e-01 -1.552374976e+00 -1.983541639e+00 4.46 -9.497818273e-01 -1.529047838e+00 -1.960546105e+00 4.48 -7.208556002e-01 -1.506139781e+00 -1.938002507e+00 4.50 -7.103044632e-01 -1.483650453e+00 -1.915911759e+00 4.52 -6.999336452e-01 -1.461579534e+00 -1.894274824e+00 4.54 -6.897428490e-01 -1.439926724e+00 -1.873092711e+00 4.56 -6.797317862e-01 -1.418691743e+00 -1.852366461e+00 4.58 -6.699001745e-01 -1.397874319e+00 -1.832097135e+00 4.60 -6.602477343e-01 -1.377474186e+00 -1.812285804e+00 4.62 -6.507741845e-01 -1.357491067e+00 -1.792933525e+00 4.64 -6.414792372e-01 -1.337924663e+00 -1.774041323e+00 4.66 -6.323625915e-01 -1.318774637e+00 -1.755610166e+00 4.68 -6.234239263e-01 -1.300040596e+00 -1.737640934e+00 4.70 -6.146628917e-01 -1.281722065e+00 -1.720134383e+00 4.72 -6.060790991e-01 -1.263818466e+00 -1.703091109e+00 4.74 -5.976721098e-01 -1.246329082e+00 -1.686511496e+00 4.76 -5.894414218e-01 -1.229253027e+00 -1.670395669e+00 4.78 -5.813864545e-01 -1.212589205e+00 -1.654743426e+00 4.80 -5.735065321e-01 -1.196336260e+00 -1.639554175e+00 4.82 -5.658008639e-01 -1.180492531e+00 -1.624826855e+00 4.84 -5.582685233e-01 -1.165055993e+00 -1.610559849e+00 4.86 -5.509084230e-01 -1.150024192e+00 -1.596750885e+00 4.88 -5.437192890e-01 -1.135394171e+00 -1.583396935e+00 4.90 -5.366996311e-01 -1.121162400e+00 -1.570494092e+00 4.92 -5.285950527e-01 -1.105258311e+00 -1.556008103e+00 4.94 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