# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Chun-Y-B-Ko-W-S--Pt-Ti # implementation = 2022--Lee-J-S--Pt-Ti--LAMMPS--ipr1 # composition = PtTi3 # 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 nan nan nan 0.84 2.840529426e+02 nan nan 0.86 2.752924958e+02 nan nan 0.88 2.662659150e+02 nan nan 0.90 2.570514916e+02 nan nan 0.92 2.477182868e+02 2.980577820e+02 nan 0.94 2.383269979e+02 2.892958008e+02 2.961240088e+02 0.96 2.289307527e+02 2.803016711e+02 2.868863876e+02 0.98 2.195758369e+02 2.711435240e+02 2.775652365e+02 1.00 2.103023592e+02 2.618817207e+02 2.682057877e+02 1.02 2.011448608e+02 2.525695622e+02 2.588482188e+02 1.04 1.921328707e+02 2.432539404e+02 2.495280840e+02 1.06 1.832914147e+02 2.339759361e+02 2.402767124e+02 1.08 1.746414780e+02 2.247713668e+02 2.311215765e+02 1.10 1.662004288e+02 2.156712888e+02 2.220866329e+02 1.12 1.579824026e+02 2.067024566e+02 2.131926366e+02 1.14 1.499986534e+02 1.978877444e+02 2.044574315e+02 1.16 1.422578720e+02 1.892465305e+02 1.958962182e+02 1.18 1.347664762e+02 1.807950498e+02 1.875218007e+02 1.20 1.275288734e+02 1.725467146e+02 1.793448140e+02 1.22 1.205476991e+02 1.645124084e+02 1.713739336e+02 1.24 1.138240331e+02 1.567007539e+02 1.636160677e+02 1.26 1.073575948e+02 1.491183562e+02 1.560765350e+02 1.28 1.011469198e+02 1.417700257e+02 1.487592264e+02 1.30 9.518951895e+01 1.346589799e+02 1.416667550e+02 1.32 8.948202249e+01 1.277870275e+02 1.348005928e+02 1.34 8.402030884e+01 1.211547349e+02 1.281611957e+02 1.36 7.879962077e+01 1.147615781e+02 1.217481190e+02 1.38 7.381466950e+01 1.086060797e+02 1.155601215e+02 1.40 6.905972779e+01 1.026859330e+02 1.095952620e+02 1.42 6.452871319e+01 9.699811484e+01 1.038509864e+02 1.44 6.021526213e+01 9.153898636e+01 9.832420737e+01 1.46 5.611279584e+01 8.630438494e+01 9.301137705e+01 1.48 5.221457875e+01 8.128970624e+01 8.790855278e+01 1.50 4.851377016e+01 7.648997825e+01 8.301145692e+01 1.52 4.500346968e+01 7.189992758e+01 7.831553106e+01 1.54 4.167675715e+01 6.751403892e+01 7.381598503e+01 1.56 3.852672750e+01 6.332660799e+01 6.950784108e+01 1.58 3.554652104e+01 5.933178894e+01 6.538597381e+01 1.60 3.272934973e+01 5.552363628e+01 6.144514596e+01 1.62 3.006851958e+01 5.189614215e+01 5.768004059e+01 1.64 2.755744994e+01 4.844326922e+01 5.408528981e+01 1.66 2.518968957e+01 4.515897965e+01 5.065550046e+01 1.68 2.295893023e+01 4.203726046e+01 4.738527690e+01 1.70 2.085901776e+01 3.907214565e+01 4.426924120e+01 1.72 1.888396103e+01 3.625773543e+01 4.130205102e+01 1.74 1.702793904e+01 3.358821276e+01 3.847841520e+01 1.76 1.528530626e+01 3.105785754e+01 3.579310749e+01 1.78 1.365059650e+01 2.866105859e+01 3.324097840e+01 1.80 1.211852546e+01 2.639232375e+01 3.081696545e+01 1.82 1.068399210e+01 2.424628824e+01 2.851610190e+01 1.84 9.342079007e+00 2.221772139e+01 2.633352415e+01 1.86 8.088051836e+00 2.030153207e+01 2.426447793e+01 1.88 6.917357995e+00 1.849277281e+01 2.230432334e+01 1.90 5.825624667e+00 1.678664283e+01 2.044853892e+01 1.92 4.808656244e+00 1.517849011e+01 1.869272486e+01 1.94 3.862431275e+00 1.366381256e+01 1.703260532e+01 1.96 2.983099007e+00 1.223825841e+01 1.546403009e+01 1.98 2.166975579e+00 1.089762600e+01 1.398297557e+01 2.00 1.410539933e+00 9.637862863e+00 1.258554523e+01 2.02 7.104295056e-01 8.455064412e+00 1.126796946e+01 2.04 6.343573101e-02 7.345472094e+00 1.002660506e+01 2.06 -5.335005785e-01 6.305471214e+00 8.857934291e+00 2.08 -1.083293954e+00 5.331588406e+00 7.758563577e+00 2.10 -1.588719052e+00 4.420488844e+00 6.725221898e+00 2.12 -2.052415466e+00 3.568973211e+00 5.754758938e+00 2.14 -2.476892547e+00 2.773974490e+00 4.844142985e+00 2.16 -2.864534201e+00 2.032554594e+00 3.990458646e+00 2.18 -3.217603657e+00 1.341900881e+00 3.190904401e+00 2.20 -3.538248172e+00 6.993225822e-01 2.442790011e+00 2.22 -3.828504370e+00 1.022471530e-01 1.743533830e+00 2.24 -4.090307261e+00 -4.517834028e-01 1.090660010e+00 2.26 -4.325472748e+00 -9.651162382e-01 4.817956567e-01 2.28 -4.535730025e+00 -1.439991371e+00 -8.533208368e-02 2.30 -4.722718564e+00 -1.878545375e+00 -6.128989570e-01 2.32 -4.887984057e+00 -2.282815050e+00 -1.102986562e+00 2.34 -5.032986684e+00 -2.654741053e+00 -1.557585314e+00 2.36 -5.159105025e+00 -2.996171475e+00 -1.978597405e+00 2.38 -5.267639835e+00 -3.308865369e+00 -2.367839753e+00 2.40 -5.359817702e+00 -3.594496208e+00 -2.727046915e+00 2.42 -5.436794574e+00 -3.854655274e+00 -3.057873987e+00 2.44 -5.499659165e+00 -4.090854970e+00 -3.361899448e+00 2.46 -5.549436224e+00 -4.304532052e+00 -3.640627969e+00 2.48 -5.587089693e+00 -4.497050775e+00 -3.895493172e+00 2.50 -5.613525726e+00 -4.669705959e+00 -4.127860332e+00 2.52 -5.629595598e+00 -4.823725956e+00 -4.339029023e+00 2.54 -5.636098484e+00 -4.960275538e+00 -4.530235702e+00 2.56 -5.633796967e+00 -5.080458686e+00 -4.702656234e+00 2.58 -5.623516417e+00 -5.185321292e+00 -4.857408345e+00 2.60 -5.605809766e+00 -5.275853773e+00 -4.995554016e+00 2.62 -5.581024307e+00 -5.352993584e+00 -5.118101799e+00 2.64 -5.549981018e+00 -5.417627652e+00 -5.226009075e+00 2.66 -5.513218110e+00 -5.470594717e+00 -5.320184237e+00 2.68 -5.471238027e+00 -5.512687586e+00 -5.401488800e+00 2.70 -5.424509357e+00 -5.544653659e+00 -5.470739450e+00 2.72 -5.373468655e+00 -5.566518067e+00 -5.528710015e+00 2.74 -5.318522165e+00 -5.575307444e+00 -5.576133375e+00 2.76 -5.260047465e+00 -5.576203679e+00 -5.613703298e+00 2.78 -5.198395023e+00 -5.574867448e+00 -5.642076209e+00 2.80 -5.133889671e+00 -5.566549795e+00 -5.661872898e+00 2.82 -5.066832013e+00 -5.551778075e+00 -5.673680152e+00 2.84 -4.997499758e+00 -5.531048818e+00 -5.678052336e+00 2.86 -4.926148979e+00 -5.504829270e+00 -5.675512899e+00 2.88 -4.853015331e+00 -5.473558861e+00 -5.666555825e+00 2.90 -4.778315196e+00 -5.437650614e+00 -5.651647020e+00 2.92 -4.702246788e+00 -5.397492482e+00 -5.631225641e+00 2.94 -4.624991216e+00 -5.353448627e+00 -5.605705371e+00 2.96 -4.546713509e+00 -5.305860637e+00 -5.575475629e+00 2.98 -4.467563617e+00 -5.255048688e+00 -5.540902734e+00 3.00 -4.387677390e+00 -5.201312647e+00 -5.502331013e+00 3.02 -4.307177546e+00 -5.144933120e+00 -5.460083854e+00 3.04 -4.226174643e+00 -5.086172450e+00 -5.414464718e+00 3.06 -4.144768047e+00 -5.025275668e+00 -5.365758089e+00 3.08 -4.063046929e+00 -4.962471388e+00 -5.314230397e+00 3.10 -3.981091277e+00 -4.897972665e+00 -5.260130877e+00 3.12 -3.898972949e+00 -4.831977801e+00 -5.203603970e+00 3.14 -3.816756756e+00 -4.764671115e+00 -5.135278544e+00 3.16 -3.734501599e+00 -4.696223669e+00 -5.013398316e+00 3.18 -3.652261640e+00 -4.626793961e+00 -4.849947823e+00 3.20 -3.570087520e+00 -4.556528578e+00 -4.790598950e+00 3.22 -3.488027613e+00 -4.485562820e+00 -4.731660669e+00 3.24 -3.406129298e+00 -4.414021287e+00 -4.671199778e+00 3.26 -3.324440233e+00 -4.342018450e+00 -4.609351908e+00 3.28 -3.243009601e+00 -4.269659182e+00 -4.546241750e+00 3.30 -3.161889305e+00 -4.197039283e+00 -4.481983665e+00 3.32 -3.081135054e+00 -4.124245974e+00 -4.416682285e+00 3.34 -3.000807309e+00 -4.051358383e+00 -4.350433145e+00 3.36 -2.920972040e+00 -3.978448020e+00 -4.283323326e+00 3.38 -2.841701226e+00 -3.905579245e+00 -4.215432139e+00 3.40 -2.763073083e+00 -3.832809733e+00 -4.146831835e+00 3.42 -2.685171945e+00 -3.760190945e+00 -4.077588374e+00 3.44 -2.608087806e+00 -3.687768607e+00 -4.007762229e+00 3.46 -2.531915481e+00 -3.615583199e+00 -3.937409260e+00 3.48 -2.456753417e+00 -3.543670467e+00 -3.866581635e+00 3.50 -2.382702167e+00 -3.472061955e+00 -3.795328807e+00 3.52 -2.309862592e+00 -3.400785565e+00 -3.723698548e+00 3.54 -2.238333851e+00 -3.329866151e+00 -3.651738013e+00 3.56 -2.168211286e+00 -3.259326132e+00 -3.579494839e+00 3.58 -2.099584285e+00 -3.189186153e+00 -3.507018241e+00 3.60 -2.032404460e+00 -3.119465759e+00 -3.434360081e+00 3.62 -1.944109907e+00 -3.050184100e+00 -3.361575889e+00 3.64 -1.732954194e+00 -2.981360645e+00 -3.288725774e+00 3.66 -1.423721595e+00 -2.913015893e+00 -3.215875203e+00 3.68 -1.254738506e+00 -2.845172066e+00 -3.143095589e+00 3.70 -1.222268002e+00 -2.777853763e+00 -3.070464649e+00 3.72 -1.190476283e+00 -2.711088545e+00 -2.998066495e+00 3.74 -1.159356141e+00 -2.644907423e+00 -2.925991415e+00 3.76 -1.128899952e+00 -2.579345232e+00 -2.854335339e+00 3.78 -1.099099721e+00 -2.514440839e+00 -2.783198965e+00 3.80 -1.069947125e+00 -2.450237181e+00 -2.712686576e+00 3.82 -1.041433559e+00 -2.386662426e+00 -2.642904563e+00 3.84 -1.013550169e+00 -2.313312677e+00 -2.573959717e+00 3.86 -9.862878882e-01 -2.180042667e+00 -2.505957339e+00 3.88 -9.596374700e-01 -1.933612838e+00 -2.438999274e+00 3.90 -9.335895175e-01 -1.763661243e+00 -2.373181929e+00 3.92 -9.081345101e-01 -1.724594955e+00 -2.308594389e+00 3.94 -8.832598170e-01 -1.686354918e+00 -2.245316707e+00 3.96 -8.564676543e-01 -1.648897658e+00 -2.183418452e+00 3.98 -8.075636455e-01 -1.612185961e+00 -2.122957576e+00 4.00 -6.688341273e-01 -1.576188528e+00 -2.063979641e+00 4.02 -3.082862604e-01 -1.540879394e+00 -2.006517431e+00 4.04 -2.267602793e-01 -1.506237213e+00 -1.950590954e+00 4.06 -2.218360350e-01 -1.472244498e+00 -1.896207808e+00 4.08 -2.170305987e-01 -1.438886875e+00 -1.843363872e+00 4.10 -2.123440683e-01 -1.406152391e+00 -1.792044278e+00 4.12 -2.077762592e-01 -1.374030910e+00 -1.742224606e+00 4.14 -2.033267117e-01 -1.342513608e+00 -1.693872222e+00 4.16 -1.989946987e-01 -1.311592561e+00 -1.646947712e+00 4.18 -1.947792355e-01 -1.281260426e+00 -1.601406341e+00 4.20 -1.906790904e-01 -1.251510203e+00 -1.557199483e+00 4.22 -1.866927970e-01 -1.222335065e+00 -1.514275973e+00 4.24 -1.828186671e-01 -1.193728242e+00 -1.472583353e+00 4.26 -1.790548053e-01 -1.165682938e+00 -1.432068972e+00 4.28 -1.753991242e-01 -1.138192294e+00 -1.392680931e+00 4.30 -1.718493601e-01 -1.111249356e+00 -1.354368862e+00 4.32 -1.684030901e-01 -1.084847073e+00 -1.317084540e+00 4.34 -1.650577493e-01 -1.058978289e+00 -1.280782333e+00 4.36 -1.618106481e-01 -1.033635755e+00 -1.245419510e+00 4.38 -1.586589901e-01 -1.008812140e+00 -1.210956405e+00 4.40 -1.555998903e-01 -9.845000338e-01 -1.177356472e+00 4.42 -1.521557117e-01 -9.586451741e-01 -1.142199538e+00 4.44 -1.423958523e-01 -9.055698101e-01 -1.075713930e+00 4.46 -1.123048855e-01 -7.583374534e-01 -9.005819249e-01 4.48 -5.206946126e-02 -4.236131396e-01 -5.061739908e-01 4.50 -2.210023051e-24 -2.251873322e-22 -1.783891237e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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