# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Mendelev-M-I-Underwood-T-L-Ackland-G-J--Ti-2 # implementation = 2016--Mendelev-M-I--Ti-2--LAMMPS--ipr1 # composition = Ti # 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 2022-05-24 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 2.335182199e+07 nan 0.86 nan nan nan nan nan nan nan nan 2.133007303e+07 nan 0.88 nan nan nan nan nan nan nan nan 1.948817632e+07 nan 0.90 nan nan nan nan nan 1.464832758e+07 nan nan 1.780667796e+07 nan 0.92 nan nan nan nan nan 1.331418542e+07 nan nan 1.626870188e+07 nan 0.94 nan nan nan nan nan 1.209172363e+07 nan nan 1.485942963e+07 nan 0.96 nan nan nan nan nan 1.096957941e+07 nan nan 1.356576289e+07 nan 0.98 nan nan nan nan nan 9.937734880e+06 nan nan 1.237611397e+07 nan 1.00 nan nan nan nan nan 8.987370766e+06 nan nan 1.128020292e+07 nan 1.02 nan nan nan 2.499446476e+07 2.499457823e+07 8.110671011e+06 nan nan 1.026892044e+07 1.583009948e+07 1.04 nan 1.457200069e+07 nan 2.322168171e+07 2.322183318e+07 7.300686632e+06 1.487051222e+07 nan 9.334206881e+06 1.457823891e+07 1.06 nan 1.341308881e+07 nan 2.158041206e+07 2.158053321e+07 6.551247985e+06 1.369485795e+07 nan 8.468930833e+06 1.341967274e+07 1.08 nan 1.233878273e+07 nan 2.005873056e+07 2.005876750e+07 5.856803999e+06 1.260513296e+07 nan 7.666773567e+06 1.234583242e+07 1.10 nan 1.134148849e+07 nan 1.864601710e+07 1.864594702e+07 5.212322295e+06 1.159374071e+07 nan 6.922116862e+06 1.134900209e+07 1.12 nan 1.041441923e+07 nan 1.733273535e+07 1.733258602e+07 4.613268114e+06 1.065378391e+07 nan 6.229950934e+06 1.042231652e+07 1.14 nan 9.551529568e+06 nan 1.611030342e+07 1.611013996e+07 4.055586335e+06 9.779033507e+06 nan 5.585809054e+06 9.559687836e+06 1.16 1.497119842e+07 8.747398123e+06 1.323927605e+07 1.497098156e+07 1.497087071e+07 3.535703695e+06 8.963887094e+06 1.375471658e+07 4.985699117e+06 8.755672394e+06 1.18 1.390777977e+07 7.997166377e+06 1.226286185e+07 1.390780100e+07 1.390778541e+07 3.050516280e+06 8.203316269e+06 1.275236720e+07 4.426031377e+06 8.005382275e+06 1.20 1.291426830e+07 7.296434437e+06 1.135060700e+07 1.291451044e+07 1.291460165e+07 2.597305187e+06 7.492788768e+06 1.181598390e+07 3.903543042e+06 7.304435814e+06 1.22 1.198510498e+07 6.641189738e+06 1.049741673e+07 1.198549073e+07 1.198567517e+07 2.173633089e+06 6.828214849e+06 1.094031698e+07 3.415236537e+06 6.648910446e+06 1.24 1.111524178e+07 6.027808965e+06 9.698677771e+06 1.111567593e+07 1.111591714e+07 1.777263543e+06 6.205930806e+06 1.012059928e+07 2.958366541e+06 6.035287354e+06 1.26 1.030009312e+07 5.453030638e+06 8.950230910e+06 1.030047158e+07 1.030071309e+07 1.406447269e+06 5.622660259e+06 9.352481946e+06 2.530433078e+06 5.460386971e+06 1.28 9.535462587e+06 4.913880368e+06 8.248256776e+06 9.535690667e+06 9.535869695e+06 1.094654211e+06 5.075472765e+06 8.631980653e+06 2.129163689e+06 4.921288986e+06 1.30 8.817493801e+06 4.407651055e+06 7.589217187e+06 8.817514166e+06 8.817583467e+06 8.523323758e+05 4.561721769e+06 7.955437101e+06 1.752508345e+06 4.415279528e+06 1.32 8.142660802e+06 3.931896111e+06 6.969849878e+06 8.142466062e+06 8.142409095e+06 6.637876721e+05 4.078977937e+06 7.319509953e+06 1.399044775e+06 3.939846146e+06 1.34 7.507760315e+06 3.484381992e+06 6.387171896e+06 7.507381906e+06 7.507209100e+06 5.169353181e+05 3.624988056e+06 6.721165503e+06 1.100632901e+06 3.492680173e+06 1.36 6.909857111e+06 3.063045300e+06 5.838480435e+06 6.909365665e+06 6.909110759e+06 4.024595713e+05 3.197665466e+06 6.157638787e+06 8.659588850e+05 3.071684721e+06 1.38 6.346246980e+06 2.665992762e+06 5.321312338e+06 6.345749385e+06 6.345462512e+06 3.131671175e+05 2.795090603e+06 5.626414665e+06 6.812416041e+05 2.674980762e+06 1.40 5.814463000e+06 2.291507598e+06 4.833404872e+06 5.814080395e+06 5.813817609e+06 2.434909100e+05 2.415506108e+06 5.125215441e+06 5.357458955e+05 2.300873924e+06 1.42 5.312284637e+06 1.938042573e+06 4.372691340e+06 5.312115044e+06 5.311927372e+06 1.891150154e+05 2.057297072e+06 4.651978739e+06 4.210873790e+05 1.947803144e+06 1.44 4.837731608e+06 1.604178679e+06 3.937281852e+06 4.837808354e+06 4.837731731e+06 1.466839458e+05 1.718983350e+06 4.204831847e+06 3.307065584e+05 1.614332413e+06 1.46 4.388991716e+06 1.294441582e+06 3.525451303e+06 4.389286623e+06 4.389338218e+06 1.135838204e+05 1.399634736e+06 3.782048619e+06 2.594618332e+05 1.304193098e+06 1.48 3.964382310e+06 1.040051047e+06 3.135644323e+06 3.964831895e+06 3.965010034e+06 8.777714427e+04 1.126177015e+06 3.382032130e+06 2.033132503e+05 1.048597676e+06 1.50 3.562347318e+06 8.356908589e+05 2.766473835e+06 3.562871225e+06 3.563156956e+06 6.767453473e+04 9.062663896e+05 3.003304103e+06 1.590813294e+05 8.431311541e+05 1.52 3.181437829e+06 6.714178277e+05 2.416686983e+06 3.181960680e+06 3.182324115e+06 5.203459482e+04 7.292876821e+05 2.644497245e+06 1.242604945e+05 6.778337624e+05 1.54 2.820305594e+06 5.393063904e+05 2.085112252e+06 2.820766926e+06 2.821170795e+06 3.988531682e+04 5.867648809e+05 2.304346525e+06 9.687265254e+04 5.447714930e+05 1.56 2.477704128e+06 4.330223780e+05 1.770640813e+06 2.478056590e+06 2.478457590e+06 3.046491415e+04 4.719244748e+05 1.981675296e+06 7.535440768e+04 4.376148694e+05 1.58 2.152474829e+06 3.474930734e+05 1.472227625e+06 2.152685587e+06 2.153037884e+06 2.317642892e+04 3.793493894e+05 1.675385918e+06 5.847002085e+04 3.513010825e+05 1.60 1.843536330e+06 2.786529182e+05 1.204803104e+06 1.843592289e+06 1.843852829e+06 1.755187678e+04 3.047032656e+05 1.385247194e+06 4.524245723e+04 2.817718364e+05 1.62 1.549886201e+06 2.232420878e+05 9.859821358e+05 1.549794153e+06 1.549928273e+06 1.322427874e+04 2.445101855e+05 1.135530740e+06 3.489862548e+04 2.257708827e+05 1.64 1.277903642e+06 1.786453038e+05 8.069752626e+05 1.277702332e+06 1.277690628e+06 9.906044690e+03 1.959787198e+05 9.309343415e+05 2.682656466e+04 1.806819894e+05 1.66 1.051647506e+06 1.427628645e+05 6.604347216e+05 1.051397543e+06 1.051270692e+06 7.371959935e+03 1.568638079e+05 7.631995480e+05 2.054196378e+04 1.443980162e+05 1.68 8.654957232e+05 1.139072228e+05 5.404004120e+05 8.652416891e+05 8.650438689e+05 5.445777990e+03 1.253571749e+05 6.256110800e+05 1.566177991e+04 1.152198340e+05 1.70 7.122535703e+05 9.071939766e+04 4.420330398e+05 7.120245491e+05 7.117959832e+05 3.989669980e+03 9.999931103e+04 5.127013921e+05 1.188336389e+04 9.177679477e+04 1.72 5.860488503e+05 7.210335169e+04 3.613983996e+05 5.858575381e+05 5.856293673e+05 2.895927729e+03 7.961099509e+04 4.200137277e+05 8.967820541e+03 7.296261801e+04 1.74 4.820765060e+05 5.717437464e+04 2.952898363e+05 4.819240622e+05 4.817175631e+05 2.080411179e+03 6.323872221e+04 3.439082569e+05 6.726731789e+03 5.788281368e+04 1.76 3.963957515e+05 4.521803426e+04 2.410876693e+05 3.962786318e+05 3.961066930e+05 1.477465890e+03 5.011070540e+04 2.814084621e+05 5.011601404e+03 4.581322534e+04 1.78 3.257730935e+05 3.565739815e+04 1.966503922e+05 3.256872826e+05 3.255560283e+05 1.035993004e+03 3.960186714e+04 2.300791065e+05 3.705538480e+03 3.616794846e+04 1.80 2.675543711e+05 2.802655218e+04 1.602264051e+05 2.674967995e+05 2.674071130e+05 7.163443783e+02 3.120567747e+04 1.879267425e+05 2.716641573e+03 2.847329023e+04 1.82 2.195598620e+05 2.194918938e+04 1.303819915e+05 2.195276172e+05 2.194765247e+05 4.878670169e+02 2.451157875e+04 1.533184933e+05 1.972762090e+03 2.234653860e+04 1.84 1.799980425e+05 1.712121151e+04 1.059417705e+05 1.799878863e+05 1.799699346e+05 3.269541172e+02 1.918679692e+04 1.249156329e+05 1.417371287e+03 1.747857140e+04 1.86 1.473950789e+05 1.329674563e+04 8.594047742e+04 1.474034984e+05 1.474120417e+05 2.155212785e+02 1.496184968e+04 1.016194757e+05 1.006276180e+03 1.361977497e+04 1.88 1.205376714e+05 1.027705376e+04 6.958516494e+04 1.205610090e+05 1.205891220e+05 1.398236827e+02 1.161878917e+04 8.252741263e+04 7.050118174e+02 1.056880496e+04 1.90 9.842628070e+04 7.901506134e+03 5.622435678e+04 9.846085813e+04 9.850193326e+04 8.951260011e+01 8.981560998e+03 6.689667058e+04 4.867730915e+02 8.163444007e+03 1.92 8.023679411e+04 6.040303712e+03 4.532269689e+04 8.027887374e+04 8.032698694e+04 5.688229829e+01 6.908104718e+03 5.411526666e+04 3.307869387e+02 6.273149745e+03 1.94 6.528910389e+04 4.588610664e+03 3.644012904e+04 6.533475716e+04 6.538486805e+04 3.627072111e+01 5.283947917e+03 4.367834358e+04 2.210149978e+02 4.792990524e+03 1.96 5.302080974e+04 3.461885315e+03 2.921480714e+04 5.306616435e+04 5.311426997e+04 2.358388162e+01 4.016988335e+03 3.516896102e+04 1.451373926e+02 3.638717194e+03 1.98 4.296541711e+04 2.592117959e+03 2.334907756e+04 4.300729885e+04 4.305059783e+04 1.592135173e+01 3.033238112e+03 2.824273932e+04 9.375698057e+01 2.742764730e+03 2.00 3.473593793e+04 1.924739497e+03 1.859794055e+04 3.477222849e+04 3.480910735e+04 1.128324437e+01 2.273357801e+03 2.261544007e+04 5.976885754e+01 2.051013121e+03 2.02 2.801159591e+04 1.416084440e+03 1.475944146e+04 2.804121271e+04 2.807101963e+04 8.341685318e+00 1.689833661e+03 1.805264783e+04 3.785920725e+01 1.520166955e+03 2.04 2.252670533e+04 1.031313382e+03 1.166705687e+04 2.254942501e+04 2.257220001e+04 6.263249648e+00 1.244688621e+03 1.436118615e+04 2.410843164e+01 1.115638319e+03 2.06 1.806137712e+04 7.427151107e+02 9.183495874e+03 1.807760621e+04 1.809385957e+04 4.571833569e+00 9.076287265e+02 1.138198027e+04 1.567621393e+01 8.098386484e+02 2.08 1.443375965e+04 5.283164022e+02 7.195568055e+03 1.444427894e+04 1.445481466e+04 3.043233454e+00 6.545516991e+02 8.984101737e+03 1.055175126e+01 5.808023203e+02 2.10 1.149356576e+04 3.707692688e+02 5.610099143e+03 1.149933516e+04 1.150511367e+04 1.624692828e+00 4.663421484e+02 7.059859229e+03 7.356779038e+00 4.110783670e+02 2.12 9.116655202e+03 2.564346245e+02 4.350546115e+03 9.118687477e+03 9.120721292e+03 3.556905480e-01 3.278929271e+02 5.520772518e+03 5.190599569e+00 2.868339717e+02 2.14 7.200543731e+03 1.746367098e+02 3.354159423e+03 7.199826071e+03 7.199103260e+03 -7.280463387e-01 2.273115526e+02 4.294231236e+03 3.508401171e+00 1.971412058e+02 2.16 5.660712548e+03 1.170650039e+02 2.569608755e+03 5.658152483e+03 5.655582163e+03 -1.615952062e+00 1.552781014e+02 3.320721741e+03 2.026109606e+00 1.334129852e+02 2.18 4.427537031e+03 7.729190866e+01 1.954999973e+03 4.423916470e+03 4.420282406e+03 -2.314787520e+00 1.045260602e+02 2.551527743e+03 6.462471053e-01 8.894492780e+01 2.20 3.443728627e+03 5.038454174e+01 1.476221373e+03 3.439670569e+03 3.435597630e+03 -2.842613937e+00 6.942368140e+01 1.946819377e+03 -6.075117625e-01 5.854266490e+01 2.22 2.662206636e+03 3.259289386e+01 1.105567778e+03 2.658168776e+03 2.654116416e+03 -3.224219413e+00 4.564264455e+01 1.474078034e+03 -1.687856955e+00 3.821924266e+01 2.24 2.044329460e+03 2.110048070e+01 8.205961922e+02 2.040616544e+03 2.036891017e+03 -3.487747029e+00 2.988581512e+01 1.106805510e+03 -2.573385789e+00 2.494945666e+01 2.26 1.558426330e+03 1.382461072e+01 6.031768729e+02 1.555212913e+03 1.551989878e+03 -3.662279475e+00 1.967099871e+01 8.234513132e+02 -3.263680705e+00 1.647069475e+01 2.28 1.178580036e+03 9.256484649e+00 4.387131823e+02 1.175937691e+03 1.173289314e+03 -3.776143469e+00 1.315849891e+01 6.065472195e+02 -3.772847021e+00 1.112240542e+01 2.30 8.836179497e+02 6.333383845e+00 3.154968607e+02 8.815431434e+02 8.794659420e+02 -3.855731769e+00 9.013291398e+00 4.419657677e+02 -4.124526454e+00 7.716964186e+00 2.32 6.562606846e+02 4.335118410e+00 2.241689913e+02 6.547024729e+02 6.531450993e+02 -3.925287043e+00 6.291665257e+00 3.183097869e+02 -4.350209930e+00 5.431214009e+00 2.34 4.824485862e+02 2.803884421e+00 1.572895714e+02 4.813321339e+02 4.802190509e+02 -3.995283618e+00 4.357640818e+00 2.264236420e+02 -4.482726383e+00 3.729528760e+00 2.36 3.507895728e+02 1.479650327e+00 1.089787530e+02 3.500322244e+02 3.492799333e+02 -4.063191152e+00 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