# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--Pd-Ti--LAMMPS--ipr1 # composition = PdTi3 # 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 3.023990384e+02 nan nan 0.84 2.866674073e+02 nan nan 0.86 2.716729122e+02 nan nan 0.88 2.573828816e+02 nan nan 0.90 2.437660945e+02 2.465376504e+02 nan 0.92 2.307927107e+02 2.349475883e+02 3.240591188e+02 0.94 2.184342042e+02 2.238482505e+02 3.081207637e+02 0.96 2.066633009e+02 2.132199040e+02 2.929121564e+02 0.98 1.954539193e+02 2.030436172e+02 2.784003790e+02 1.00 1.847811147e+02 1.933012233e+02 2.645540396e+02 1.02 1.746210266e+02 1.839752867e+02 2.513431982e+02 1.04 1.649508281e+02 1.750490709e+02 2.387392955e+02 1.06 1.557486792e+02 1.665065081e+02 2.267150860e+02 1.08 1.469936816e+02 1.583321701e+02 2.152445740e+02 1.10 1.386658364e+02 1.505112408e+02 2.043029536e+02 1.12 1.307460035e+02 1.430294904e+02 1.938665506e+02 1.14 1.232158636e+02 1.358732505e+02 1.839127690e+02 1.16 1.160578823e+02 1.290293904e+02 1.744200383e+02 1.18 1.092552747e+02 1.224852951e+02 1.653677654e+02 1.20 1.027919739e+02 1.162288434e+02 1.567362873e+02 1.22 9.665259904e+01 1.102483881e+02 1.485068274e+02 1.24 9.082242617e+01 1.045327364e+02 1.406614531e+02 1.26 8.528736008e+01 9.907113153e+01 1.331830361e+02 1.28 8.003390753e+01 9.385323526e+01 1.260552149e+02 1.30 7.504915178e+01 8.886911109e+01 1.192623580e+02 1.32 7.032072834e+01 8.410920824e+01 1.127895308e+02 1.34 6.583680179e+01 7.956434646e+01 1.066224621e+02 1.36 6.158604376e+01 7.522570141e+01 1.007475140e+02 1.38 5.755761176e+01 7.108479079e+01 9.515165253e+01 1.40 5.374112916e+01 6.713346099e+01 8.982241942e+01 1.42 5.012666585e+01 6.336387438e+01 8.474790603e+01 1.44 4.670471993e+01 5.976849714e+01 7.991672804e+01 1.46 4.346620004e+01 5.634008763e+01 7.531800158e+01 1.48 4.040240858e+01 5.307168518e+01 7.094132048e+01 1.50 3.750502554e+01 4.995659943e+01 6.677673466e+01 1.52 3.476609307e+01 4.698840009e+01 6.281472953e+01 1.54 3.217800067e+01 4.416090708e+01 5.904620648e+01 1.56 2.973347096e+01 4.146818113e+01 5.546246417e+01 1.58 2.742554612e+01 3.890451472e+01 5.205518088e+01 1.60 2.524757478e+01 3.646442337e+01 4.881639758e+01 1.62 2.319319948e+01 3.414263734e+01 4.573850187e+01 1.64 2.125634466e+01 3.193409355e+01 4.281421265e+01 1.66 1.943120506e+01 2.983392791e+01 4.003656557e+01 1.68 1.771223465e+01 2.783746789e+01 3.739889909e+01 1.70 1.609413593e+01 2.594022541e+01 3.489484124e+01 1.72 1.457184971e+01 2.413788992e+01 3.251829699e+01 1.74 1.314054523e+01 2.242632186e+01 3.026343617e+01 1.76 1.179561074e+01 2.080154625e+01 2.812468203e+01 1.78 1.053264434e+01 1.925974661e+01 2.609670019e+01 1.80 9.347445302e+00 1.779725899e+01 2.417438826e+01 1.82 8.236005624e+00 1.641056636e+01 2.235286578e+01 1.84 7.194501971e+00 1.509629309e+01 2.062746472e+01 1.86 6.219287907e+00 1.385119968e+01 1.899372034e+01 1.88 5.306886442e+00 1.267217767e+01 1.744736250e+01 1.90 4.453982857e+00 1.155624473e+01 1.598430733e+01 1.92 3.657417821e+00 1.050053993e+01 1.460064930e+01 1.94 2.914180773e+00 9.502319184e+00 1.329265361e+01 1.96 2.221403561e+00 8.558950846e+00 1.205674894e+01 1.98 1.576354341e+00 7.667911465e+00 1.088952047e+01 2.00 9.764317101e-01 6.826781699e+00 9.787703285e+00 2.02 4.191590762e-01 6.033242364e+00 8.748175983e+00 2.04 -9.782074805e-02 5.285070633e+00 7.767954609e+00 2.06 -5.767507356e-01 4.580136359e+00 6.844186839e+00 2.08 -1.019764625e+00 3.916398541e+00 5.974146405e+00 2.10 -1.428891697e+00 3.291901908e+00 5.155227767e+00 2.12 -1.806061365e+00 2.704773627e+00 4.384941012e+00 2.14 -2.153107569e+00 2.153220130e+00 3.660906962e+00 2.16 -2.471772992e+00 1.635524049e+00 2.980852499e+00 2.18 -2.763713109e+00 1.150041273e+00 2.342606082e+00 2.20 -3.030500060e+00 6.951980951e-01 1.744093449e+00 2.22 -3.273626370e+00 2.694884772e-01 1.183333508e+00 2.24 -3.494508504e+00 -1.285285968e-01 6.584343927e-01 2.26 -3.694490286e+00 -5.002316663e-01 1.675896868e-01 2.28 -3.874846163e+00 -8.469392481e-01 -2.909251961e-01 2.30 -4.036784331e+00 -1.169912201e+00 -7.187564817e-01 2.32 -4.181449742e+00 -1.470356002e+00 -1.117475360e+00 2.34 -4.309926959e+00 -1.749422942e+00 -1.488581173e+00 2.36 -4.423242908e+00 -2.008214239e+00 -1.833504473e+00 2.38 -4.522369500e+00 -2.247782070e+00 -2.153609948e+00 2.40 -4.608226139e+00 -2.469131531e+00 -2.450199237e+00 2.42 -4.681682117e+00 -2.673222524e+00 -2.724513618e+00 2.44 -4.743558907e+00 -2.860971572e+00 -2.977736592e+00 2.46 -4.794632343e+00 -3.033253563e+00 -3.210996363e+00 2.48 -4.835634702e+00 -3.190903434e+00 -3.425368209e+00 2.50 -4.867186937e+00 -3.334717787e+00 -3.621876760e+00 2.52 -4.888863599e+00 -3.465456444e+00 -3.801498181e+00 2.54 -4.901147241e+00 -3.583843948e+00 -3.965162269e+00 2.56 -4.908613989e+00 -3.690570994e+00 -4.113754455e+00 2.58 -4.909073618e+00 -3.786295823e+00 -4.248117732e+00 2.60 -4.903033733e+00 -3.871645541e+00 -4.369054498e+00 2.62 -4.890972401e+00 -3.947217409e+00 -4.477328326e+00 2.64 -4.873337409e+00 -4.013572723e+00 -4.573665656e+00 2.66 -4.850547517e+00 -4.069618345e+00 -4.658757421e+00 2.68 -4.822993640e+00 -4.108399046e+00 -4.733260600e+00 2.70 -4.791039944e+00 -4.141779915e+00 -4.797799712e+00 2.72 -4.755024870e+00 -4.177510166e+00 -4.852968237e+00 2.74 -4.715262088e+00 -4.206445948e+00 -4.899329988e+00 2.76 -4.672041385e+00 -4.229008202e+00 -4.937420410e+00 2.78 -4.625629502e+00 -4.245596604e+00 -4.967747838e+00 2.80 -4.576270913e+00 -4.256590434e+00 -4.990794688e+00 2.82 -4.524188585e+00 -4.262349408e+00 -5.007018599e+00 2.84 -4.469584719e+00 -4.263214480e+00 -5.016853525e+00 2.86 -4.412641494e+00 -4.259508590e+00 -5.020710777e+00 2.88 -4.353521860e+00 -4.251537394e+00 -5.018980016e+00 2.90 -4.292370387e+00 -4.239589939e+00 -5.012030201e+00 2.92 -4.229314239e+00 -4.223939318e+00 -5.000210493e+00 2.94 -4.164464304e+00 -4.204843275e+00 -4.983851109e+00 2.96 -4.097916535e+00 -4.182544778e+00 -4.963264147e+00 2.98 -4.029753569e+00 -4.157272559e+00 -4.938744356e+00 3.00 -3.960046677e+00 -4.129241615e+00 -4.910569879e+00 3.02 -3.888858099e+00 -4.098653666e+00 -4.879002946e+00 3.04 -3.816243819e+00 -4.065697589e+00 -4.844290546e+00 3.06 -3.742256804e+00 -4.030549807e+00 -4.803755167e+00 3.08 -3.666950688e+00 -3.993374651e+00 -4.720866963e+00 3.10 -3.590383882e+00 -3.954324680e+00 -4.542588711e+00 3.12 -3.512623980e+00 -3.913540984e+00 -4.444217101e+00 3.14 -3.433752310e+00 -3.871153453e+00 -4.405786980e+00 3.16 -3.353868378e+00 -3.827281029e+00 -4.365071924e+00 3.18 -3.273093899e+00 -3.782031949e+00 -4.322222811e+00 3.20 -3.191576053e+00 -3.735503985e+00 -4.277379406e+00 3.22 -3.109489564e+00 -3.687784695e+00 -4.230670767e+00 3.24 -3.027037232e+00 -3.638951708e+00 -4.182215662e+00 3.26 -2.944448597e+00 -3.589073064e+00 -4.132123011e+00 3.28 -2.861976562e+00 -3.538207622e+00 -4.080492360e+00 3.30 -2.779891938e+00 -3.486405592e+00 -4.027414397e+00 3.32 -2.698476129e+00 -3.433709202e+00 -3.972971529e+00 3.34 -2.618012353e+00 -3.380153557e+00 -3.917238531e+00 3.36 -2.538776008e+00 -3.325767725e+00 -3.860283288e+00 3.38 -2.461024915e+00 -3.270576087e+00 -3.802167626e+00 3.40 -2.384990227e+00 -3.214599989e+00 -3.742948271e+00 3.42 -2.310868723e+00 -3.157859719e+00 -3.682677925e+00 3.44 -2.238817095e+00 -3.100376810e+00 -3.621406475e+00 3.46 -2.168948604e+00 -3.042176641e+00 -3.559182333e+00 3.48 -2.101332251e+00 -2.983291277e+00 -3.496053892e+00 3.50 -2.035994362e+00 -2.923762436e+00 -3.432071093e+00 3.52 -1.972664921e+00 -2.863644429e+00 -3.367287054e+00 3.54 -1.887341164e+00 -2.803006858e+00 -3.301759733e+00 3.56 -1.694069626e+00 -2.741936832e+00 -3.235553554e+00 3.58 -1.360749994e+00 -2.680540429e+00 -3.168740921e+00 3.60 -1.198734301e+00 -2.618943140e+00 -3.101403556e+00 3.62 -1.168244820e+00 -2.557289066e+00 -3.033633535e+00 3.64 -1.138307843e+00 -2.495738752e+00 -2.965533958e+00 3.66 -1.108924432e+00 -2.434465608e+00 -2.897219146e+00 3.68 -1.080094813e+00 -2.373651070e+00 -2.828814302e+00 3.70 -1.051818431e+00 -2.313478745e+00 -2.760454574e+00 3.72 -1.024094013e+00 -2.254127970e+00 -2.692283517e+00 3.74 -9.969196200e-01 -2.194713886e+00 -2.624450967e+00 3.76 -9.702926981e-01 -2.113319504e+00 -2.557110393e+00 3.78 -9.442101295e-01 -1.956987716e+00 -2.490415838e+00 3.80 -9.186682771e-01 -1.750155871e+00 -2.424518593e+00 3.82 -8.936630277e-01 -1.668828320e+00 -2.359563771e+00 3.84 -8.691898329e-01 -1.633230536e+00 -2.295686972e+00 3.86 -8.448011562e-01 -1.598124705e+00 -2.233011222e+00 3.88 -8.068871452e-01 -1.563513159e+00 -2.171644352e+00 3.90 -7.069946396e-01 -1.529399386e+00 -2.111676950e+00 3.92 -4.704343598e-01 -1.495787226e+00 -2.053180983e+00 3.94 -2.531398596e-01 -1.462680377e+00 -1.996209141e+00 3.96 -2.476332324e-01 -1.430082105e+00 -1.940794887e+00 3.98 -2.422405432e-01 -1.397995096e+00 -1.886953183e+00 4.00 -2.369633582e-01 -1.366421400e+00 -1.834681800e+00 4.02 -2.318029461e-01 -1.335362414e+00 -1.783963091e+00 4.04 -2.267602793e-01 -1.304818902e+00 -1.734766122e+00 4.06 -2.218360350e-01 -1.274791021e+00 -1.687049006e+00 4.08 -2.170305987e-01 -1.245278357e+00 -1.640761327e+00 4.10 -2.123440683e-01 -1.216279960e+00 -1.595846526e+00 4.12 -2.077762592e-01 -1.187794375e+00 -1.552244156e+00 4.14 -2.033267117e-01 -1.159819684e+00 -1.509891938e+00 4.16 -1.989946987e-01 -1.132353532e+00 -1.468727540e+00 4.18 -1.947792355e-01 -1.105393158e+00 -1.428690071e+00 4.20 -1.906790904e-01 -1.078935430e+00 -1.389721264e+00 4.22 -1.866927970e-01 -1.052976865e+00 -1.351766348e+00 4.24 -1.828186671e-01 -1.027513664e+00 -1.314774644e+00 4.26 -1.790548053e-01 -1.002541730e+00 -1.278699893e+00 4.28 -1.753991242e-01 -9.780566935e-01 -1.243500366e+00 4.30 -1.718493601e-01 -9.540539381e-01 -1.209138791e+00 4.32 -1.678745032e-01 -9.281690392e-01 -1.172461052e+00 4.34 -1.568774248e-01 -8.709604652e-01 -1.094725166e+00 4.36 -1.233256561e-01 -7.097204961e-01 -8.822458020e-01 4.38 -5.667426401e-02 -3.683857186e-01 -4.463235317e-01 4.40 -2.154504658e-24 -1.108225846e-22 -8.361580101e-23 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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