# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti # implementation = 2017--Kim-J-S--Pt-Ti--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Pt Pt Pt Ti Ti Ti 0.02 1.089998059e+04 -1.689103387e+03 3.013353146e+02 0.04 1.020280507e+04 -1.521282892e+03 2.887876164e+02 0.06 9.548989197e+03 -1.367830172e+03 2.767315662e+02 0.08 8.935899619e+03 -1.227618235e+03 2.651486163e+02 0.10 8.361059656e+03 -1.099603495e+03 2.540209005e+02 0.12 7.822140148e+03 -9.828198566e+02 2.433312095e+02 0.14 7.316950828e+03 -8.763732022e+02 2.330629674e+02 0.16 6.843432184e+03 -7.794362538e+02 2.232002084e+02 0.18 6.399647801e+03 -6.912437960e+02 2.137275551e+02 0.20 5.983777133e+03 -6.110882271e+02 2.046301974e+02 0.22 5.594108705e+03 -5.383154199e+02 1.958938715e+02 0.24 5.229033697e+03 -4.723208678e+02 1.875048406e+02 0.26 4.887039904e+03 -4.125460993e+02 1.794498756e+02 0.28 4.566706043e+03 -3.584753424e+02 1.717162368e+02 0.30 4.266696392e+03 -3.096324229e+02 1.642916561e+02 0.32 3.985755742e+03 -2.655778801e+02 1.571643200e+02 0.34 3.722704633e+03 -2.259062830e+02 1.503228529e+02 0.36 3.476434880e+03 -1.902437356e+02 1.437563017e+02 0.38 3.245905344e+03 -1.582455586e+02 1.374541198e+02 0.40 3.030137963e+03 -1.295941348e+02 1.314061528e+02 0.42 2.828214006e+03 -1.039969072e+02 1.256026241e+02 0.44 2.639270549e+03 -8.118451767e+01 1.200341211e+02 0.46 2.462497150e+03 -6.090907898e+01 1.146915821e+02 0.48 2.297132731e+03 -4.294256992e+01 1.095662831e+02 0.50 2.142462629e+03 -2.707534542e+01 1.046498263e+02 0.52 1.997815829e+03 -1.311475296e+01 9.993412739e+01 0.54 1.862562353e+03 -8.838480625e-01 9.541140442e+01 0.56 1.736110806e+03 9.779797357e+00 9.107416689e+01 0.58 1.617906065e+03 1.902520051e+01 8.691520489e+01 0.60 1.507427102e+03 2.698899305e+01 8.292757896e+01 0.62 1.404184940e+03 3.379637235e+01 7.910461015e+01 0.64 1.307720721e+03 3.956198355e+01 7.543987046e+01 0.66 1.217603896e+03 4.439073689e+01 7.192717369e+01 0.68 1.133430521e+03 4.837856520e+01 6.856056654e+01 0.70 1.054821647e+03 5.161312559e+01 6.533432007e+01 0.72 9.814218104e+02 5.417444979e+01 6.224292147e+01 0.74 9.128976151e+02 5.613554625e+01 5.928106611e+01 0.76 8.489363921e+02 5.756295745e+01 5.644364988e+01 0.78 7.892449440e+02 5.851727564e+01 5.372576180e+01 0.80 7.335483617e+02 5.905362015e+01 5.112267694e+01 0.82 6.815889119e+02 5.922207901e+01 4.862984954e+01 0.84 6.331249905e+02 5.906811725e+01 4.624290640e+01 0.86 5.879301389e+02 5.863295425e+01 4.395764051e+01 0.88 5.457921195e+02 5.795391251e+01 4.177000490e+01 0.90 5.065120451e+02 5.706473988e+01 3.967610676e+01 0.92 4.699035612e+02 5.599590722e+01 3.767220169e+01 0.94 4.357920769e+02 5.477488316e+01 3.575468825e+01 0.96 4.040140425e+02 5.342638757e+01 3.392010261e+01 0.98 3.744162701e+02 5.197262546e+01 3.216511349e+01 1.00 3.468552948e+02 5.043350270e+01 3.048651720e+01 1.02 3.211967746e+02 4.882682489e+01 2.888123295e+01 1.04 2.973149267e+02 4.716848054e+01 2.734629823e+01 1.06 2.750919970e+02 4.547260982e+01 2.587886444e+01 1.08 2.544177629e+02 4.375175983e+01 2.447619262e+01 1.10 2.351890651e+02 4.201702762e+01 2.313564940e+01 1.12 2.173093680e+02 4.027819166e+01 2.185470302e+01 1.14 2.006883472e+02 3.854383267e+01 2.063091956e+01 1.16 1.852415017e+02 3.682144466e+01 1.946195927e+01 1.18 1.708897895e+02 3.511753690e+01 1.834557308e+01 1.20 1.575592860e+02 3.343772751e+01 1.727959913e+01 1.22 1.451808627e+02 3.178682935e+01 1.626195959e+01 1.24 1.336898856e+02 3.016892863e+01 1.529065744e+01 1.26 1.230259323e+02 2.858745705e+01 1.436377348e+01 1.28 1.131325264e+02 2.704525774e+01 1.347946338e+01 1.30 1.039568879e+02 2.554464568e+01 1.263595485e+01 1.32 9.544969920e+01 2.408746284e+01 1.183154497e+01 1.34 8.756488528e+01 2.267512861e+01 1.106459755e+01 1.36 8.025940791e+01 2.130868578e+01 1.033354059e+01 1.38 7.349307206e+01 1.998884248e+01 9.636863915e+00 1.40 6.722834443e+01 1.871601041e+01 8.973116771e+00 1.42 6.143018331e+01 1.749033960e+01 8.340905623e+00 1.44 5.606587901e+01 1.631175003e+01 7.738891966e+00 1.46 5.110490415e+01 1.517996033e+01 7.165790247e+00 1.48 4.651877326e+01 1.409451381e+01 6.620365852e+00 1.50 4.228091120e+01 1.305480211e+01 6.101433169e+00 1.52 3.836652973e+01 1.206008648e+01 5.607853729e+00 1.54 3.475251202e+01 1.110951706e+01 5.138534406e+00 1.56 3.141730415e+01 1.020215033e+01 4.692425695e+00 1.58 2.834081364e+01 9.336964698e+00 4.268520044e+00 1.60 2.550431425e+01 8.512874633e+00 3.865850253e+00 1.62 2.289035693e+01 7.728743246e+00 3.483487932e+00 1.64 2.048268634e+01 6.983393607e+00 3.120542018e+00 1.66 1.826616274e+01 6.275618831e+00 2.776157344e+00 1.68 1.622668881e+01 5.604191062e+00 2.449513263e+00 1.70 1.435114120e+01 4.967869449e+00 2.139822326e+00 1.72 1.262730647e+01 4.365407206e+00 1.846329003e+00 1.74 1.104382122e+01 3.795557839e+00 1.568308465e+00 1.76 9.590116043e+00 3.257080611e+00 1.305065393e+00 1.78 8.256363140e+00 2.748745315e+00 1.055932849e+00 1.80 7.033427406e+00 2.269336435e+00 8.202711824e-01 1.82 5.912820741e+00 1.817656722e+00 5.974669756e-01 1.84 4.886659378e+00 1.392530275e+00 3.869320352e-01 1.86 3.947624056e+00 9.928051503e-01 1.881024173e-01 1.88 3.088922881e+00 6.173555509e-01 4.374913863e-04 1.90 2.304256710e+00 2.650836477e-01 -1.765809595e-01 1.92 1.587786891e+00 -6.507894170e-02 -3.434496045e-01 1.94 9.341052018e-01 -3.741699764e-01 -5.006443976e-01 1.96 3.382058584e-01 -6.631956876e-01 -6.486213781e-01 1.98 -2.045405506e-01 -9.331301155e-01 -7.878174407e-01 2.00 -6.984113307e-01 -1.184914661e+00 -9.186510745e-01 2.02 -1.147354293e+00 -1.419457830e+00 -1.041523074e+00 2.04 -1.555008858e+00 -1.637635143e+00 -1.156817221e+00 2.06 -1.924725771e+00 -1.840289201e+00 -1.264900944e+00 2.08 -2.259585563e+00 -2.028229870e+00 -1.366125946e+00 2.10 -2.562415904e+00 -2.202234594e+00 -1.460828812e+00 2.12 -2.835807985e+00 -2.363048785e+00 -1.549331588e+00 2.14 -3.082132078e+00 -2.511386317e+00 -1.631942343e+00 2.16 -3.303552403e+00 -2.647930081e+00 -1.708955700e+00 2.18 -3.502041416e+00 -2.773332595e+00 -1.780653359e+00 2.20 -3.679393654e+00 -2.888216669e+00 -1.847304581e+00 2.22 -3.837239228e+00 -2.993176110e+00 -1.909166669e+00 2.24 -3.977057020e+00 -3.088776446e+00 -1.966485421e+00 2.26 -4.100187629e+00 -3.175555690e+00 -2.019495563e+00 2.28 -4.207846037e+00 -3.254025104e+00 -2.068421174e+00 2.30 -4.301133945e+00 -3.324669977e+00 -2.113476080e+00 2.32 -4.381051675e+00 -3.387950417e+00 -2.154864243e+00 2.34 -4.448509496e+00 -3.444302128e+00 -2.192780132e+00 2.36 -4.504338196e+00 -3.494137202e+00 -2.227409070e+00 2.38 -4.549298753e+00 -3.537844891e+00 -2.258927583e+00 2.40 -4.584090952e+00 -3.575792382e+00 -2.287503717e+00 2.42 -4.609360885e+00 -3.608325564e+00 -2.313297357e+00 2.44 -4.625707332e+00 -3.635769787e+00 -2.336460526e+00 2.46 -4.633687118e+00 -3.658430614e+00 -2.357137669e+00 2.48 -4.633819655e+00 -3.676594576e+00 -2.375465936e+00 2.50 -4.626590910e+00 -3.690529919e+00 -2.391575446e+00 2.52 -4.612457099e+00 -3.700487357e+00 -2.405589545e+00 2.54 -4.591848356e+00 -3.706700832e+00 -2.417625051e+00 2.56 -4.565172553e+00 -3.709388281e+00 -2.427792497e+00 2.58 -4.532819332e+00 -3.708752421e+00 -2.436196358e+00 2.60 -4.495164263e+00 -3.704981547e+00 -2.442935280e+00 2.62 -4.452572947e+00 -3.698250365e+00 -2.448102292e+00 2.64 -4.405404770e+00 -3.688720840e+00 -2.451785024e+00 2.66 -4.354016018e+00 -3.676543081e+00 -2.454065908e+00 2.68 -4.298762084e+00 -3.661856256e+00 -2.455022383e+00 2.70 -4.239998590e+00 -3.644789544e+00 -2.454727094e+00 2.72 -4.178081361e+00 -3.625463112e+00 -2.453248087e+00 2.74 -4.113365306e+00 -3.603989132e+00 -2.450648998e+00 2.76 -4.046202383e+00 -3.580472812e+00 -2.446989253e+00 2.78 -3.976938881e+00 -3.555013445e+00 -2.442324247e+00 2.80 -3.905912321e+00 -3.527705463e+00 -2.436705541e+00 2.82 -3.833448244e+00 -3.498639480e+00 -2.430181046e+00 2.84 -3.759857163e+00 -3.467903305e+00 -2.422795216e+00 2.86 -3.685431881e+00 -3.435582910e+00 -2.414589234e+00 2.88 -3.610445317e+00 -3.401763323e+00 -2.405601202e+00 2.90 -3.535148934e+00 -3.366529434e+00 -2.395866335e+00 2.92 -3.459771799e+00 -3.329966678e+00 -2.385417152e+00 2.94 -3.384520240e+00 -3.292161589e+00 -2.374283666e+00 2.96 -3.309578060e+00 -3.253202191e+00 -2.362493585e+00 2.98 -3.235107218e+00 -3.213178224e+00 -2.350072497e+00 3.00 -3.161248890e+00 -3.172181199e+00 -2.337044075e+00 3.02 -3.088124815e+00 -3.130304274e+00 -2.323430263e+00 3.04 -3.015838823e+00 -3.087641960e+00 -2.309251475e+00 3.06 -2.944478478e+00 -3.044289690e+00 -2.294526785e+00 3.08 -2.874116747e+00 -3.000343247e+00 -2.279274113e+00 3.10 -2.804813645e+00 -2.955898106e+00 -2.263510415e+00 3.12 -2.736617814e+00 -2.911048708e+00 -2.247251860e+00 3.14 -2.669567986e+00 -2.865887703e+00 -2.230514008e+00 3.16 -2.603694327e+00 -2.820505205e+00 -2.213311970e+00 3.18 -2.539019643e+00 -2.774988074e+00 -2.195660574e+00 3.20 -2.475560444e+00 -2.729419275e+00 -2.177574511e+00 3.22 -2.413327864e+00 -2.683877315e+00 -2.159068470e+00 3.24 -2.352328466e+00 -2.638435788e+00 -2.140157265e+00 3.26 -2.292564916e+00 -2.593163029e+00 -2.120855947e+00 3.28 -2.234036558e+00 -2.548121884e+00 -2.101179902e+00 3.30 -2.176739902e+00 -2.503369594e+00 -2.081144927e+00 3.32 -2.120669025e+00 -2.458957785e+00 -2.060767303e+00 3.34 -2.065815917e+00 -2.414932553e+00 -2.040063841e+00 3.36 -2.012170767e+00 -2.371334631e+00 -2.019051912e+00 3.38 -1.959722212e+00 -2.328199624e+00 -1.997749469e+00 3.40 -1.908457543e+00 -2.285558303e+00 -1.976175043e+00 3.42 -1.858362890e+00 -2.243436925e+00 -1.954347725e+00 3.44 -1.809423376e+00 -2.201857595e+00 -1.932287142e+00 3.46 -1.761623265e+00 -2.160838623e+00 -1.910013405e+00 3.48 -1.714946076e+00 -2.120394898e+00 -1.887547058e+00 3.50 -1.669374700e+00 -2.080538241e+00 -1.864909005e+00 3.52 -1.624891501e+00 -2.041277754e+00 -1.842120435e+00 3.54 -1.581478400e+00 -2.002620139e+00 -1.819202736e+00 3.56 -1.539116963e+00 -1.964570002e+00 -1.796177404e+00 3.58 -1.497788470e+00 -1.927130125e+00 -1.773065947e+00 3.60 -1.457473984e+00 -1.890301705e+00 -1.749889787e+00 3.62 -1.418154413e+00 -1.854084581e+00 -1.726670162e+00 3.64 -1.379810561e+00 -1.818477416e+00 -1.703428033e+00 3.66 -1.342423179e+00 -1.783477872e+00 -1.680183985e+00 3.68 -1.305973012e+00 -1.749082743e+00 -1.656958138e+00 3.70 -1.270440837e+00 -1.715288088e+00 -1.633770066e+00 3.72 -1.235807498e+00 -1.682089329e+00 -1.610638718e+00 3.74 -1.202053940e+00 -1.649481343e+00 -1.587582349e+00 3.76 -1.169161238e+00 -1.617458540e+00 -1.564618454e+00 3.78 -1.137110621e+00 -1.586014924e+00 -1.541763721e+00 3.80 -1.105883496e+00 -1.555144155e+00 -1.519033985e+00 3.82 -1.075461469e+00 -1.524839592e+00 -1.496444190e+00 3.84 -1.045826359e+00 -1.495094337e+00 -1.474008367e+00 3.86 -1.016960219e+00 -1.465901272e+00 -1.451739615e+00 3.88 -9.888453438e-01 -1.437253093e+00 -1.429650091e+00 3.90 -9.614642839e-01 -1.409142339e+00 -1.407751013e+00 3.92 -9.347998558e-01 -1.381561413e+00 -1.386052663e+00 3.94 -9.088351497e-01 -1.354502612e+00 -1.364564403e+00 3.96 -8.835535359e-01 -1.327958148e+00 -1.343294692e+00 3.98 -8.589386708e-01 -1.301920160e+00 -1.322251113e+00 4.00 -8.349745010e-01 -1.276380740e+00 -1.301440403e+00 4.02 -8.116452667e-01 -1.251331946e+00 -1.280868486e+00 4.04 -7.889355043e-01 -1.226765813e+00 -1.260540509e+00 4.06 -7.668300474e-01 -1.202674374e+00 -1.240460882e+00 4.08 -7.453140279e-01 -1.179049664e+00 -1.220633321e+00 4.10 -7.243728760e-01 -1.155883737e+00 -1.201060886e+00 4.12 -7.039923193e-01 -1.133168672e+00 -1.181746029e+00 4.14 -6.841583821e-01 -1.110896588e+00 -1.162690634e+00 4.16 -6.648573830e-01 -1.089059644e+00 -1.143896062e+00 4.18 -6.460759339e-01 -1.067650055e+00 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