# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2006--Kim-J-Koo-Y-Lee-B-J--Fe-Pt # implementation = 2006--Kim-J--Fe-Pt--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 Fe Fe Fe Pt Pt Pt 0.02 1.093458968e+03 -5.166826021e+01 1.089998057e+04 0.04 1.028796903e+03 -1.668919879e+01 1.020280504e+04 0.06 9.682423743e+02 1.409717913e+01 9.548989163e+03 0.08 9.114399484e+02 4.107059354e+01 8.935899577e+03 0.10 8.580843701e+02 6.457967552e+01 8.361059607e+03 0.12 8.079109091e+02 8.494463247e+01 7.822140092e+03 0.14 7.606877388e+02 1.024596048e+02 7.316950762e+03 0.16 7.162099147e+02 1.173947714e+02 6.843432106e+03 0.18 6.742946138e+02 1.299982472e+02 6.399647708e+03 0.20 6.347773644e+02 1.404978047e+02 5.983777024e+03 0.22 5.975090553e+02 1.491024453e+02 5.594108578e+03 0.24 5.623535576e+02 1.560038398e+02 5.229033549e+03 0.26 5.291858263e+02 1.613776530e+02 4.887039733e+03 0.28 4.978903803e+02 1.653847651e+02 4.566705844e+03 0.30 4.683600771e+02 1.681724002e+02 4.266696163e+03 0.32 4.404951204e+02 1.698751708e+02 3.985755478e+03 0.34 4.142022508e+02 1.706160445e+02 3.722704330e+03 0.36 3.893940785e+02 1.705072406e+02 3.476434531e+03 0.38 3.659885299e+02 1.696510610e+02 3.245904945e+03 0.40 3.439083827e+02 1.681406608e+02 3.030137507e+03 0.42 3.230808719e+02 1.660607633e+02 2.828213487e+03 0.44 3.034373512e+02 1.634883228e+02 2.639269958e+03 0.46 2.849129995e+02 1.604931394e+02 2.462496480e+03 0.48 2.674465626e+02 1.571384289e+02 2.297131972e+03 0.50 2.509801245e+02 1.534813514e+02 2.142461771e+03 0.52 2.354589025e+02 1.495735011e+02 1.997814861e+03 0.54 2.208310604e+02 1.454613594e+02 1.862561264e+03 0.56 2.070475398e+02 1.411867154e+02 1.736109583e+03 0.58 1.940619038e+02 1.367870549e+02 1.617904693e+03 0.60 1.818301925e+02 1.322959200e+02 1.507425567e+03 0.62 1.703107892e+02 1.277432422e+02 1.404183224e+03 0.64 1.594642946e+02 1.231556498e+02 1.307718807e+03 0.66 1.492534099e+02 1.185567529e+02 1.217601766e+03 0.68 1.396428253e+02 1.139674059e+02 1.133428154e+03 0.70 1.305991168e+02 1.094059499e+02 1.054819020e+03 0.72 1.220906471e+02 1.048884368e+02 9.814189009e+02 0.74 1.140874729e+02 1.004288357e+02 9.128943972e+02 0.76 1.065612569e+02 9.603922306e+01 8.489328390e+02 0.78 9.948518386e+01 9.172995827e+01 7.892410269e+02 0.80 9.283388206e+01 8.750984485e+01 7.335440499e+02 0.82 8.658334790e+01 8.338627899e+01 6.815841725e+02 0.84 8.071087474e+01 7.936538616e+01 6.331197887e+02 0.86 7.519498535e+01 7.545214651e+01 5.879244380e+02 0.88 7.001536772e+01 7.165051007e+01 5.457858805e+02 0.90 6.515281415e+01 6.796350245e+01 5.065052264e+02 0.92 6.058916348e+01 6.439332165e+01 4.698961187e+02 0.94 5.630724615e+01 6.094142687e+01 4.357839644e+02 0.96 5.229083215e+01 5.760861961e+01 4.040052111e+02 0.98 4.852458154e+01 5.439511798e+01 3.744066683e+02 1.00 4.499399750e+01 5.130062441e+01 3.468448682e+02 1.02 4.168538184e+01 4.832438757e+01 3.211854661e+02 1.04 3.858579266e+01 4.546525866e+01 2.973026761e+02 1.06 3.568300428e+01 4.272174278e+01 2.750787413e+02 1.08 3.296546917e+01 4.009204548e+01 2.544034358e+02 1.10 3.042228185e+01 3.757411514e+01 2.351735972e+02 1.12 2.804314465e+01 3.516568135e+01 2.172926865e+02 1.14 2.581833517e+01 3.286428958e+01 2.006703760e+02 1.16 2.373867553e+01 3.066733263e+01 1.852221612e+02 1.18 2.179550312e+01 2.857207884e+01 1.708689965e+02 1.20 1.998064290e+01 2.657569760e+01 1.575369537e+02 1.22 1.828638110e+01 2.467528224e+01 1.451569003e+02 1.24 1.670544038e+01 2.286787045e+01 1.336641987e+02 1.26 1.523095614e+01 2.115046264e+01 1.229984226e+02 1.28 1.385645420e+01 1.952003823e+01 1.131030915e+02 1.30 1.257582956e+01 1.797357014e+01 1.039254213e+02 1.32 1.138332632e+01 1.650803759e+01 9.541609019e+01 1.34 1.027351859e+01 1.512043744e+01 8.752901913e+01 1.36 9.241292494e+00 1.380779407e+01 8.022116556e+01 1.38 8.281829038e+00 1.256716802e+01 7.345233013e+01 1.40 7.390587928e+00 1.139566355e+01 6.718497527e+01 1.42 6.563292225e+00 1.029043502e+01 6.138405502e+01 1.44 5.795913810e+00 9.248692479e+00 5.601685544e+01 1.46 5.084659629e+00 8.267706304e+00 5.105284494e+01 1.48 4.425958660e+00 7.344811089e+00 4.646353395e+01 1.50 3.816449578e+00 6.477408857e+00 4.222234337e+01 1.52 3.252969078e+00 5.662971627e+00 3.830448123e+01 1.54 2.732540816e+00 4.899043433e+00 3.468682715e+01 1.56 2.252364952e+00 4.183241835e+00 3.134782402e+01 1.58 1.809808240e+00 3.513258979e+00 2.826737653e+01 1.60 1.402394665e+00 2.886862271e+00 2.542675615e+01 1.62 1.027796574e+00 2.301894681e+00 2.280851208e+01 1.64 6.838262920e-01 1.756274749e+00 2.039638798e+01 1.66 3.684281862e-01 1.247996309e+00 1.817524392e+01 1.68 7.967116595e-02 7.751279781e-01 1.613098342e+01 1.70 -1.842584123e-01 3.358124352e-01 1.425048518e+01 1.72 -4.250634536e-01 -7.173448125e-02 1.252153918e+01 1.74 -6.443424663e-01 -4.492248268e-01 1.093278707e+01 1.76 -8.435955565e-01 -7.982997375e-01 9.473666340e+00 1.78 -1.024230093e+00 -1.120530725e+00 8.134358231e+00 1.80 -1.187566060e+00 -1.417421065e+00 6.905739138e+00 1.82 -1.334841117e+00 -1.690407258e+00 5.779335206e+00 1.84 -1.467215371e+00 -1.940860553e+00 4.747280015e+00 1.86 -1.585775894e+00 -2.170088523e+00 3.802275116e+00 1.88 -1.691540978e+00 -2.379336667e+00 2.937553258e+00 1.90 -1.785464161e+00 -2.569790061e+00 2.146844122e+00 1.92 -1.868438020e+00 -2.742575010e+00 1.424342394e+00 1.94 -1.941297754e+00 -2.898760742e+00 7.646780156e-01 1.96 -2.004824559e+00 -3.039361098e+00 1.628884350e-01 1.98 -2.059748821e+00 -3.165336253e+00 -3.856073075e-01 2.00 -2.106753111e+00 -3.277594446e+00 -8.850328259e-01 2.02 -2.146475024e+00 -3.376993734e+00 -1.339277150e+00 2.04 -2.179509840e+00 -3.464343766e+00 -1.751916177e+00 2.06 -2.206413038e+00 -3.540407598e+00 -2.126232996e+00 2.08 -2.227702662e+00 -3.605903538e+00 -2.465237265e+00 2.10 -2.243861539e+00 -3.661507040e+00 -2.771683822e+00 2.12 -2.255339376e+00 -3.707852659e+00 -3.048090701e+00 2.14 -2.262554726e+00 -3.745536057e+00 -3.296756686e+00 2.16 -2.265896828e+00 -3.775116095e+00 -3.519778535e+00 2.18 -2.265727344e+00 -3.797116977e+00 -3.719067924e+00 2.20 -2.262381982e+00 -3.812030481e+00 -3.896368133e+00 2.22 -2.256172022e+00 -3.820318241e+00 -4.053270401e+00 2.24 -2.247385734e+00 -3.822414091e+00 -4.191229809e+00 2.26 -2.236289719e+00 -3.818726425e+00 -4.311580482e+00 2.28 -2.223130152e+00 -3.809640564e+00 -4.415549808e+00 2.30 -2.208133946e+00 -3.795521091e+00 -4.504271392e+00 2.32 -2.191509839e+00 -3.776714093e+00 -4.578796420e+00 2.34 -2.173449408e+00 -3.753549286e+00 -4.640103192e+00 2.36 -2.154128015e+00 -3.726341953e+00 -4.689104727e+00 2.38 -2.133705685e+00 -3.695394666e+00 -4.726654458e+00 2.40 -2.112327935e+00 -3.660998730e+00 -4.753550274e+00 2.42 -2.090126539e+00 -3.623435330e+00 -4.770537322e+00 2.44 -2.067220254e+00 -3.582976365e+00 -4.778310127e+00 2.46 -2.043715496e+00 -3.539884957e+00 -4.777514636e+00 2.48 -2.019706990e+00 -3.494415658e+00 -4.768750744e+00 2.50 -1.995278380e+00 -3.446814382e+00 -4.752575698e+00 2.52 -1.970502830e+00 -3.397318116e+00 -4.729508558e+00 2.54 -1.945443598e+00 -3.346154461e+00 -4.700035620e+00 2.56 -1.920154617e+00 -3.293541076e+00 -4.664616476e+00 2.58 -1.894681067e+00 -3.239685080e+00 -4.623690209e+00 2.60 -1.869059969e+00 -3.184782491e+00 -4.577681181e+00 2.62 -1.843320796e+00 -3.129017743e+00 -4.527003861e+00 2.64 -1.817486102e+00 -3.072563338e+00 -4.472066345e+00 2.66 -1.791572206e+00 -3.015579645e+00 -4.413272317e+00 2.68 -1.765589897e+00 -2.958214886e+00 -4.351021469e+00 2.70 -1.739545194e+00 -2.900605290e+00 -4.285708535e+00 2.72 -1.713440151e+00 -2.842875415e+00 -4.217721228e+00 2.74 -1.687273700e+00 -2.785138614e+00 -4.147437451e+00 2.76 -1.661042530e+00 -2.727497613e+00 -4.075222163e+00 2.78 -1.634741998e+00 -2.670045184e+00 -4.001424236e+00 2.80 -1.608367038e+00 -2.612864855e+00 -3.926373600e+00 2.82 -1.581913072e+00 -2.556031649e+00 -3.850378881e+00 2.84 -1.555376873e+00 -2.499612818e+00 -3.773725647e+00 2.86 -1.528757377e+00 -2.443668539e+00 -3.696675324e+00 2.88 -1.502056394e+00 -2.388252574e+00 -3.619464770e+00 2.90 -1.475279210e+00 -2.333412874e+00 -3.542306450e+00 2.92 -1.448435033e+00 -2.279192120e+00 -3.465389121e+00 2.94 -1.421537276e+00 -2.225628212e+00 -3.388878936e+00 2.96 -1.394603656e+00 -2.172754700e+00 -3.312920863e+00 2.98 -1.367656104e+00 -2.120601169e+00 -3.237640296e+00 3.00 -1.340720481e+00 -2.069193579e+00 -3.163144797e+00 3.02 -1.313826135e+00 -2.018554573e+00 -3.089525859e+00 3.04 -1.287005290e+00 -1.968703748e+00 -3.016860653e+00 3.06 -1.260292329e+00 -1.919657919e+00 -2.945213689e+00 3.08 -1.233722991e+00 -1.871431341e+00 -2.874638367e+00 3.10 -1.207333529e+00 -1.824035937e+00 -2.805178399e+00 3.12 -1.181159871e+00 -1.777481495e+00 -2.736869077e+00 3.14 -1.155236824e+00 -1.731775866e+00 -2.669738402e+00 3.16 -1.129597366e+00 -1.686925146e+00 -2.603808066e+00 3.18 -1.104272030e+00 -1.642933846e+00 -2.539094300e+00 3.20 -1.079288431e+00 -1.599805064e+00 -2.475608608e+00 3.22 -1.054670926e+00 -1.557540637e+00 -2.413358385e+00 3.24 -1.030440414e+00 -1.516141294e+00 -2.352347451e+00 3.26 -1.006614275e+00 -1.475606801e+00 -2.292576500e+00 3.28 -9.832064244e-01 -1.435936097e+00 -2.234043487e+00 3.30 -9.602274778e-01 -1.397127426e+00 -2.176743961e+00 3.32 -9.376849901e-01 -1.359178466e+00 -2.120671352e+00 3.34 -9.155837551e-01 -1.322086443e+00 -2.065817222e+00 3.36 -8.939261377e-01 -1.285848252e+00 -2.012171482e+00 3.38 -8.727124191e-01 -1.250460560e+00 -1.959722595e+00 3.40 -8.519411362e-01 -1.215919916e+00 -1.908457743e+00 3.42 -8.316094004e-01 -1.182222838e+00 -1.858362991e+00 3.44 -8.117131863e-01 -1.149365911e+00 -1.809423427e+00 3.46 -7.922475831e-01 -1.117345865e+00 -1.761623289e+00 3.48 -7.732070070e-01 -1.086159647e+00 -1.714946087e+00 3.50 -7.545853759e-01 -1.055804490e+00 -1.669374705e+00 3.52 -7.363762472e-01 -1.026277958e+00 -1.624891503e+00 3.54 -7.185729260e-01 -9.975779953e-01 -1.581478401e+00 3.56 -7.011685460e-01 -9.697029472e-01 -1.539116963e+00 3.58 -6.841561310e-01 -9.426515751e-01 -1.497788470e+00 3.60 -6.675286391e-01 -9.164230498e-01 -1.457473984e+00 3.62 -6.512789963e-01 -8.910169277e-01 -1.418154413e+00 3.64 -6.354001208e-01 -8.664331061e-01 -1.379810561e+00 3.66 -6.198849416e-01 -8.426717563e-01 -1.342423179e+00 3.68 -6.047264132e-01 -8.197332339e-01 -1.305973012e+00 3.70 -5.899175273e-01 -7.976179647e-01 -1.270440837e+00 3.72 -5.754513226e-01 -7.763263064e-01 -1.235807498e+00 3.74 -5.613208929e-01 -7.558583851e-01 -1.202053940e+00 3.76 -5.475193947e-01 -7.362139088e-01 -1.169161238e+00 3.78 -5.340400532e-01 -7.173919581e-01 -1.137110621e+00 3.80 -5.208761681e-01 -6.993907568e-01 -1.105883496e+00 3.82 -5.080211185e-01 -6.822074246e-01 -1.075461469e+00 3.84 -4.954683668e-01 -6.658377165e-01 -1.045826359e+00 3.86 -4.832114632e-01 -6.502757508e-01 -1.016960219e+00 3.88 -4.712440482e-01 -6.355137323e-01 -9.888453438e-01 3.90 -4.595598559e-01 -6.215416731e-01 -9.614642839e-01 3.92 -4.481527161e-01 -6.083471176e-01 -9.347998558e-01 3.94 -4.370165560e-01 -5.959148741e-01 -9.088351497e-01 3.96 -4.261454026e-01 -5.842267609e-01 -8.835535359e-01 3.98 -4.155333831e-01 -5.732613676e-01 -8.589386708e-01 4.00 -4.051747262e-01 -5.629938407e-01 -8.349745010e-01 4.02 -3.950637629e-01 -5.533956963e-01 -8.116452667e-01 4.04 -3.851949269e-01 -5.444346671e-01 -7.889355043e-01 4.06 -3.755627546e-01 -5.360745923e-01 -7.668300474e-01 4.08 -3.661618852e-01 -5.282753601e-01 -7.453140279e-01 4.10 -3.569870606e-01 -5.209929137e-01 -7.243728760e-01 4.12 -3.480331250e-01 -5.141793376e-01 -7.039923193e-01 4.14 -3.392950240e-01 -5.077830390e-01 -6.841583821e-01 4.16 -3.307678047e-01 -5.017490439e-01 -6.648573830e-01 4.18 -3.224466141e-01 -4.960194259e-01 -6.460759339e-01 4.20 -3.143266990e-01 -4.905338850e-01 -6.278009362e-01 4.22 -3.064034040e-01 -4.852304887e-01 -6.100195790e-01 4.24 -2.986721716e-01 -4.800465802e-01 -5.927193354e-01 4.26 -2.911285400e-01 -4.749198485e-01 -5.758879591e-01 4.28 -2.837681423e-01 -4.697895417e-01 -5.595134809e-01 4.30 -2.765867056e-01 -4.645977876e-01 -5.435842049e-01 4.32 -2.688478287e-01 -4.579498818e-01 -5.267523494e-01 4.34 -2.513993789e-01 -4.327833087e-01 -4.923287467e-01 4.36 -2.019956220e-01 -3.473597230e-01 -3.991620229e-01 4.38 -1.004970748e-01 -1.673984592e-01 -2.051726058e-01 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 0.000000000e+00 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