# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-C # implementation = 2008--Kim-Y-M--Ti-C--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 1.283300165e+02 nan nan nan nan 0.76 nan nan nan nan nan 1.223642634e+02 nan nan nan nan 0.78 nan nan nan nan nan 1.166457361e+02 nan nan 1.501419995e+02 nan 0.80 nan nan nan nan nan 1.111647950e+02 nan nan 1.425061551e+02 nan 0.82 nan nan nan nan nan 1.059121640e+02 nan nan 1.352219884e+02 nan 0.84 nan nan nan nan nan 1.008789161e+02 nan nan 1.282740727e+02 nan 0.86 nan 2.675143619e+02 nan nan nan 9.605646136e+01 2.124727586e+02 nan 1.216476402e+02 1.508430682e+02 0.88 nan 2.534345847e+02 nan nan nan 9.143653402e+01 2.017425504e+02 nan 1.153285538e+02 1.438158947e+02 0.90 nan 2.400281011e+02 nan nan nan 8.701118087e+01 1.915054594e+02 nan 1.093032814e+02 1.370818025e+02 0.92 nan 2.272643902e+02 2.854452337e+02 nan nan 8.277274960e+01 1.817398895e+02 nan 1.035588694e+02 1.306292819e+02 0.94 nan 2.151142688e+02 2.715972515e+02 nan nan 7.871387781e+01 1.724251655e+02 2.513942041e+02 9.808291930e+01 1.244472581e+02 0.96 2.508876153e+02 2.035498348e+02 2.583612696e+02 2.508476359e+02 2.508076565e+02 7.482748223e+01 1.635414939e+02 2.395460219e+02 9.286356386e+01 1.185250758e+02 0.98 2.392888836e+02 1.925444113e+02 2.457116062e+02 2.392489752e+02 2.392090668e+02 7.110674852e+01 1.550699259e+02 2.282021627e+02 8.788944482e+01 1.128524833e+02 1.00 2.281742515e+02 1.820724947e+02 2.336236235e+02 2.281344157e+02 2.280945799e+02 6.754512127e+01 1.469923224e+02 2.173423686e+02 8.314969142e+01 1.074196176e+02 1.02 2.175246570e+02 1.721097040e+02 2.220736857e+02 2.174848955e+02 2.174451339e+02 6.413629448e+01 1.392913195e+02 2.069471654e+02 7.863389993e+01 1.022169905e+02 1.04 2.073217611e+02 1.626327327e+02 2.110391194e+02 2.072820755e+02 2.072423899e+02 6.087420232e+01 1.319502963e+02 1.969978335e+02 7.433211390e+01 9.723547410e+01 1.06 1.975479210e+02 1.536193024e+02 2.004981751e+02 1.975083130e+02 1.974687049e+02 5.775301028e+01 1.249533431e+02 1.874763788e+02 7.023480528e+01 9.246628807e+01 1.08 1.881861642e+02 1.450481187e+02 1.904299903e+02 1.881466353e+02 1.881071065e+02 5.476710654e+01 1.182852323e+02 1.783655060e+02 6.633285637e+01 8.790098641e+01 1.10 1.792201638e+02 1.368988288e+02 1.808145544e+02 1.791807158e+02 1.791412679e+02 5.191109379e+01 1.119313890e+02 1.696485915e+02 6.261754247e+01 8.353144523e+01 1.12 1.706342147e+02 1.291519808e+02 1.716326744e+02 1.705948493e+02 1.705554839e+02 4.917978124e+01 1.058778637e+02 1.613096586e+02 5.908051528e+01 7.934985076e+01 1.14 1.624132104e+02 1.217889850e+02 1.628659425e+02 1.623739294e+02 1.623346483e+02 4.656817694e+01 1.001113064e+02 1.533333527e+02 5.571378695e+01 7.534868787e+01 1.16 1.545426211e+02 1.147920763e+02 1.544967045e+02 1.545034260e+02 1.544642310e+02 4.407148045e+01 9.461894058e+01 1.457049179e+02 5.250971489e+01 7.152072898e+01 1.18 1.470084717e+02 1.081442792e+02 1.465080296e+02 1.469693644e+02 1.469302572e+02 4.168507566e+01 8.938853962e+01 1.384101741e+02 4.946098713e+01 6.785902338e+01 1.20 1.397973221e+02 1.018293730e+02 1.388836819e+02 1.397583043e+02 1.397192866e+02 3.940452397e+01 8.440840336e+01 1.314354953e+02 4.656060830e+01 6.435688691e+01 1.22 1.328962463e+02 9.583185938e+01 1.316080921e+02 1.328573199e+02 1.328183934e+02 3.722555768e+01 7.966733590e+01 1.247677887e+02 4.380188624e+01 6.100789209e+01 1.24 1.262928143e+02 9.013693132e+01 1.246663309e+02 1.262539809e+02 1.262151476e+02 3.514407358e+01 7.515462435e+01 1.183944741e+02 4.117841914e+01 5.780585851e+01 1.26 1.199750727e+02 8.473044277e+01 1.180440836e+02 1.199363342e+02 1.198975957e+02 3.315612688e+01 7.086001839e+01 1.123034648e+02 3.868408322e+01 5.474484366e+01 1.28 1.139315276e+02 7.959888018e+01 1.117276250e+02 1.138928858e+02 1.138542441e+02 3.125792523e+01 6.677371074e+01 1.064831484e+02 3.631302094e+01 5.181913404e+01 1.30 1.081511272e+02 7.472933493e+01 1.057037962e+02 1.081125840e+02 1.080740408e+02 2.944582306e+01 6.288631839e+01 1.009223691e+02 3.405962966e+01 4.902323659e+01 1.32 1.026232454e+02 7.010947710e+01 9.995998140e+01 1.025848026e+02 1.025463598e+02 2.771631609e+01 5.918886470e+01 9.561041013e+01 3.191855086e+01 4.635187050e+01 1.34 9.733766582e+01 6.572753022e+01 9.448408635e+01 9.729932525e+01 9.726098467e+01 2.606603602e+01 5.567276213e+01 9.053697703e+01 2.988465970e+01 4.379995923e+01 1.36 9.228456641e+01 6.157224721e+01 8.926451728e+01 9.224632997e+01 9.220809353e+01 2.449174544e+01 5.232979580e+01 8.569218147e+01 2.795305513e+01 4.136262288e+01 1.38 8.745450493e+01 5.763288729e+01 8.429016074e+01 8.741637452e+01 8.737824411e+01 2.299033292e+01 4.915210769e+01 8.106652581e+01 2.611905033e+01 3.903517082e+01 1.40 8.283840456e+01 5.389919387e+01 7.955036425e+01 8.280038209e+01 8.276235962e+01 2.155880827e+01 4.613218147e+01 7.665088809e+01 2.437816360e+01 3.681309459e+01 1.42 7.842754024e+01 5.036137343e+01 7.503491768e+01 7.838962764e+01 7.835171504e+01 2.019429801e+01 4.326282804e+01 7.243650768e+01 2.272610959e+01 3.469206107e+01 1.44 7.421352549e+01 4.701007525e+01 7.073403543e+01 7.417572471e+01 7.413792393e+01 1.889404094e+01 4.053717160e+01 6.841497142e+01 2.115879096e+01 3.266790589e+01 1.46 7.018829971e+01 4.383637204e+01 6.663833925e+01 7.015061270e+01 7.011292570e+01 1.765538390e+01 3.794863637e+01 6.457820030e+01 1.967229032e+01 3.073662706e+01 1.48 6.634411588e+01 4.083174139e+01 6.273884179e+01 6.630654463e+01 6.626897338e+01 1.647577774e+01 3.549093377e+01 6.091843660e+01 1.826286256e+01 2.889437892e+01 1.50 6.267352883e+01 3.798804801e+01 5.902693080e+01 6.263607533e+01 6.259862183e+01 1.535277336e+01 3.315805030e+01 5.742823158e+01 1.692692749e+01 2.713746617e+01 1.52 5.916938382e+01 3.529752675e+01 5.549435390e+01 5.913205009e+01 5.909471635e+01 1.428401790e+01 3.094423571e+01 5.410043358e+01 1.566106276e+01 2.546233825e+01 1.54 5.582480566e+01 3.275276632e+01 5.213320400e+01 5.578759371e+01 5.575038177e+01 1.326725113e+01 2.884399187e+01 5.092817657e+01 1.446199714e+01 2.386558389e+01 1.56 5.263318810e+01 3.034669375e+01 4.893590534e+01 5.259609998e+01 5.255901187e+01 1.230030193e+01 2.685206200e+01 4.790486915e+01 1.332660399e+01 2.234392579e+01 1.58 4.958818371e+01 2.807255943e+01 4.589519999e+01 4.955122149e+01 4.951425928e+01 1.138108489e+01 2.496342033e+01 4.502418396e+01 1.225189512e+01 2.089421559e+01 1.60 4.668369410e+01 2.592392294e+01 4.300413494e+01 4.664685986e+01 4.661002563e+01 1.050759705e+01 2.317326229e+01 4.228004747e+01 1.123501482e+01 1.951342901e+01 1.62 4.391386050e+01 2.389463934e+01 4.025604974e+01 4.387715634e+01 4.384045218e+01 9.677914744e+00 2.147699502e+01 3.966663016e+01 1.027323416e+01 1.819866108e+01 1.64 4.127305466e+01 2.197884613e+01 3.764456454e+01 4.123648269e+01 4.119991072e+01 8.890190605e+00 1.987022834e+01 3.717833710e+01 9.363945559e+00 1.694712169e+01 1.66 3.875587015e+01 2.017095078e+01 3.516356868e+01 3.871943250e+01 3.868299486e+01 8.142650610e+00 1.834876607e+01 3.480979886e+01 8.504657555e+00 1.575613116e+01 1.68 3.635711392e+01 1.846561874e+01 3.280720973e+01 3.632081275e+01 3.628451158e+01 7.433591285e+00 1.690859770e+01 3.255586273e+01 7.692989815e+00 1.462311608e+01 1.70 3.407179819e+01 1.685776202e+01 3.056988292e+01 3.403563567e+01 3.399947314e+01 6.761376985e+00 1.554589046e+01 3.041158436e+01 6.926668336e+00 1.354560528e+01 1.72 3.189513269e+01 1.534252825e+01 2.844622102e+01 3.185911099e+01 3.182308929e+01 6.124437292e+00 1.425698168e+01 2.837221961e+01 6.203520865e+00 1.252122589e+01 1.74 2.982251706e+01 1.391529020e+01 2.643108467e+01 2.978663840e+01 2.975075974e+01 5.521264486e+00 1.303837148e+01 2.643321679e+01 5.521472506e+00 1.154769960e+01 1.76 2.784953370e+01 1.257163576e+01 2.451955298e+01 2.781380030e+01 2.777806689e+01 4.950411126e+00 1.188671578e+01 2.459020917e+01 4.878541512e+00 1.062283909e+01 1.78 2.597194075e+01 1.130735837e+01 2.270691467e+01 2.593635484e+01 2.590076894e+01 4.410487710e+00 1.079881962e+01 2.283900773e+01 4.272835260e+00 9.744544500e+00 1.80 2.418566538e+01 1.011844781e+01 2.098865937e+01 2.415022924e+01 2.411479310e+01 3.900160421e+00 9.771630706e+00 2.117559427e+01 3.702546388e+00 8.910800116e+00 1.82 2.248679736e+01 9.001081486e+00 1.936046945e+01 2.245151326e+01 2.241622915e+01 3.418148951e+00 8.802233274e+00 1.959611472e+01 3.165949106e+00 8.119671129e+00 1.84 2.087158279e+01 7.951615999e+00 1.781821206e+01 2.083645303e+01 2.080132327e+01 2.963224414e+00 7.887842215e+00 1.809687268e+01 2.661395657e+00 7.369300537e+00 1.86 1.933641817e+01 6.966579130e+00 1.635793154e+01 1.930144506e+01 1.926647196e+01 2.534207322e+00 7.025797422e+00 1.667432330e+01 2.187312925e+00 6.657906155e+00 1.88 1.787784456e+01 6.042662162e+00 1.497584210e+01 1.784303045e+01 1.780821634e+01 2.129965641e+00 6.213558390e+00 1.532506729e+01 1.742199198e+00 5.983777739e+00 1.90 1.649254210e+01 5.176712541e+00 1.366832087e+01 1.645788934e+01 1.642323658e+01 1.749412912e+00 5.448699047e+00 1.404584524e+01 1.324621057e+00 5.345274216e+00 1.92 1.517732460e+01 4.365726847e+00 1.243190109e+01 1.514283557e+01 1.510834653e+01 1.391506447e+00 4.728902796e+00 1.283353210e+01 9.332104033e-01 4.740821017e+00 1.94 1.392913444e+01 3.606844080e+00 1.126326574e+01 1.389481153e+01 1.386048862e+01 1.055245583e+00 4.051957774e+00 1.168513189e+01 5.666616123e-01 4.168907508e+00 1.96 1.274503760e+01 2.897339238e+00 1.015924131e+01 1.271088322e+01 1.267672885e+01 7.396699999e-01 3.415752304e+00 1.059777263e+01 2.237288050e-01 3.628084524e+00 1.98 1.162221887e+01 2.234617172e+00 9.116791824e+00 1.158823547e+01 1.155425207e+01 4.438580978e-01 2.818270546e+00 9.568701412e+00 -9.677676139e-02 3.116961984e+00 2.00 1.055797731e+01 1.616206711e+00 8.133013204e+00 1.052416733e+01 1.049035736e+01 1.669254365e-01 2.257588331e+00 8.595279744e+00 -3.959891927e-01 2.634206607e+00 2.02 9.549721757e+00 1.039755046e+00 7.205127741e+00 9.516087688e+00 9.482453618e+00 -9.197677369e-02 1.731869170e+00 7.674978982e+00 -6.749903506e-01 2.178539707e+00 2.04 8.594966648e+00 5.030223611e-01 6.330478860e+00 8.561510979e+00 8.528055310e+00 -3.336631255e-01 1.239360436e+00 6.805375995e+00 -9.348121429e-01 1.748735068e+00 2.06 7.691327875e+00 3.876694466e-03 5.506526079e+00 7.658053123e+00 7.624778372e+00 -5.589154165e-01 7.783896994e-01 5.984148979e+00 -1.176438716e+00 1.343616910e+00 2.08 6.836518863e+00 -4.597109695e-01 4.730840168e+00 6.803427567e+00 6.770336271e+00 -7.684840004e-01 3.473612341e-01 5.209073426e+00 -1.400808556e+00 9.620579160e-01 2.10 6.028346775e+00 -8.896713934e-01 4.001098507e+00 5.995441494e+00 5.962536213e+00 -9.630890903e-01 -5.524734301e-02 4.478018260e+00 -1.608816494e+00 6.029773479e-01 2.12 5.264708864e+00 -1.287841577e+00 3.315080635e+00 5.231992178e+00 5.199275491e+00 -1.143422015e+00 -4.308882800e-01 3.788942110e+00 -1.801315633e+00 2.653392236e-01 2.14 4.543588957e+00 -1.655969043e+00 2.670663970e+00 4.511063466e+00 4.478537975e+00 -1.310146428e+00 -7.809467648e-01 3.139889734e+00 -1.979119189e+00 -5.184943326e-02 2.16 3.863054076e+00 -1.995715943e+00 2.065819714e+00 3.830722403e+00 3.798390731e+00 -1.463899477e+00 -1.106743868e+00 2.528988578e+00 -2.143002250e+00 -3.495402781e-01 2.18 3.221251185e+00 -2.308662970e+00 1.498608917e+00 3.189115976e+00 3.156980766e+00 -1.605292926e+00 -1.409539361e+00 1.954445467e+00 -2.293703465e+00 -6.286452669e-01 2.20 2.616404064e+00 -2.596313111e+00 9.671787044e-01 2.584467984e+00 2.552531903e+00 -1.734914237e+00 -1.690534413e+00 1.414543424e+00 -2.431926660e+00 -8.900382160e-01 2.22 2.046810291e+00 -2.860095224e+00 4.697586518e-01 2.015076027e+00 1.983341764e+00 -1.853327615e+00 -1.950874172e+00 9.076386147e-01 -2.558342377e+00 -1.134556303e+00 2.24 1.510838347e+00 -3.101367461e+00 4.657317033e-03 1.479308611e+00 1.447778875e+00 -1.961075007e+00 -2.191650241e+00 4.321574059e-01 -2.673589359e+00 -1.363001513e+00 2.26 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