# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Yamakov-V-Mishin-Y--Ni-Al-Co # implementation = 2015--Purja-Pun-G-P--Ni-Al-Co--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 Al Al Al Co Al Ni Co Co Co Ni Ni Ni 0.02 5.160114800e+01 3.700231534e+04 1.365606043e+05 2.575359305e+04 1.929723526e+04 1.436061774e+03 0.04 5.059945043e+01 3.605330388e+04 1.344686841e+05 2.524333308e+04 1.893052018e+04 1.347793958e+03 0.06 4.952704636e+01 3.506655233e+04 1.323429714e+05 2.471069694e+04 1.853924285e+04 1.263382978e+03 0.08 4.838945193e+01 3.404677823e+04 1.301849308e+05 2.415740586e+04 1.812545369e+04 1.182747972e+03 0.10 4.719218359e+01 3.299869902e+04 1.279960274e+05 2.358518111e+04 1.769116278e+04 1.105801190e+03 0.12 4.594075768e+01 3.192703197e+04 1.257777269e+05 2.299574392e+04 1.723833267e+04 1.032446476e+03 0.14 4.464069017e+01 3.083649411e+04 1.235314953e+05 2.239081555e+04 1.676888286e+04 9.625802797e+02 0.16 4.329749616e+01 2.973180232e+04 1.212587994e+05 2.177211724e+04 1.628470008e+04 8.960971776e+02 0.18 4.191668959e+01 2.861767357e+04 1.189611062e+05 2.114137024e+04 1.578764930e+04 8.328985226e+02 0.20 4.050378280e+01 2.749882516e+04 1.166398833e+05 2.050029581e+04 1.527958228e+04 7.728888551e+02 0.22 3.906428618e+01 2.637997476e+04 1.142965986e+05 1.985061519e+04 1.476234440e+04 7.159703723e+02 0.24 3.760370769e+01 2.526584031e+04 1.119327144e+05 1.919404964e+04 1.423778055e+04 6.620427626e+02 0.26 3.612755256e+01 2.416113977e+04 1.095496790e+05 1.853232039e+04 1.370773849e+04 6.110035437e+02 0.28 3.464132286e+01 2.307059108e+04 1.071489504e+05 1.786714870e+04 1.317406591e+04 5.627467134e+02 0.30 3.315051711e+01 2.199891214e+04 1.047320155e+05 1.720025582e+04 1.263860417e+04 5.171646213e+02 0.32 3.166062991e+01 2.095010310e+04 1.023003641e+05 1.653336300e+04 1.210318351e+04 4.741545910e+02 0.34 3.017715160e+01 1.992529365e+04 9.985547402e+04 1.586819147e+04 1.156962270e+04 4.336260820e+02 0.36 2.870556787e+01 1.892489580e+04 9.739881446e+04 1.520646249e+04 1.103973513e+04 3.954959403e+02 0.38 2.725135947e+01 1.794932152e+04 9.493185488e+04 1.454989731e+04 1.051533422e+04 3.596849469e+02 0.40 2.582000184e+01 1.699898277e+04 9.245606531e+04 1.390021716e+04 9.998234955e+03 3.261177994e+02 0.42 2.441976589e+01 1.607394777e+04 8.997291626e+04 1.325928055e+04 9.491000920e+03 2.947242291e+02 0.44 2.307011993e+01 1.517290998e+04 8.748387872e+04 1.262949496e+04 8.999185066e+03 2.654385625e+02 0.46 2.179332723e+01 1.429421913e+04 8.499042416e+04 1.201340515e+04 8.529088343e+03 2.381935303e+02 0.48 2.061164472e+01 1.343622495e+04 8.249402487e+04 1.141355585e+04 8.087012678e+03 2.129171222e+02 0.50 1.954732029e+01 1.259727813e+04 7.999615322e+04 1.083249178e+04 7.679260671e+03 1.895326351e+02 0.52 1.857590258e+01 1.179171338e+04 7.749828142e+04 1.027184577e+04 7.300358935e+03 1.679606756e+02 0.54 1.764319569e+01 1.103775200e+04 7.500188164e+04 9.731152365e+03 6.936612490e+03 1.481223974e+02 0.56 1.674803080e+01 1.033180320e+04 7.250842633e+04 9.210043005e+03 6.587485499e+03 1.299428364e+02 0.58 1.588950492e+01 9.670482117e+03 7.001938800e+04 8.708152153e+03 6.252505898e+03 1.133510224e+02 0.60 1.506671540e+01 9.050682333e+03 6.753623922e+04 8.225114269e+03 5.931194281e+03 9.827575210e+01 0.62 1.427876018e+01 8.469550675e+03 6.506045314e+04 7.760563814e+03 5.623121255e+03 8.464457571e+01 0.64 1.352473804e+01 7.924464377e+03 6.259350465e+04 7.314135246e+03 5.327879200e+03 7.238400065e+01 0.66 1.280374890e+01 7.413010330e+03 6.013686794e+04 6.885463025e+03 5.045048475e+03 6.141977870e+01 0.68 1.211489398e+01 6.932966263e+03 5.769201613e+04 6.474181610e+03 4.774205940e+03 5.167722876e+01 0.70 1.145727609e+01 6.482283662e+03 5.526042169e+04 6.079925463e+03 4.514984782e+03 4.308155569e+01 0.72 1.082999969e+01 6.059072261e+03 5.284355676e+04 5.702329041e+03 4.267021183e+03 3.555813243e+01 0.74 1.023217119e+01 5.661585984e+03 5.044289340e+04 5.341026805e+03 4.029950672e+03 2.903272136e+01 0.76 9.662898949e+00 5.288210171e+03 4.805990371e+04 4.995653215e+03 3.803414976e+03 2.343162238e+01 0.78 9.121293481e+00 4.937450002e+03 4.569605995e+04 4.665842730e+03 3.587063713e+03 1.868174668e+01 0.80 8.606467543e+00 4.607919976e+03 4.335283461e+04 4.351229807e+03 3.380554731e+03 1.471062532e+01 0.82 8.117536209e+00 4.298334379e+03 4.103170042e+04 4.051448909e+03 3.183554077e+03 1.144636856e+01 0.84 7.653616928e+00 4.007498628e+03 3.873413035e+04 3.766134494e+03 2.995735845e+03 8.817594423e+00 0.86 7.213829618e+00 3.734301413e+03 3.646159760e+04 3.494921022e+03 2.816781984e+03 6.753343267e+00 0.88 6.797296680e+00 3.477707574e+03 3.421557555e+04 3.237442952e+03 2.646382108e+03 5.182990272e+00 0.90 6.403143025e+00 3.236751632e+03 3.199753778e+04 2.993334744e+03 2.484233299e+03 4.036165743e+00 0.92 6.030496116e+00 3.010531922e+03 2.980904521e+04 2.762230857e+03 2.330039923e+03 3.242687350e+00 0.94 5.678485953e+00 2.798205274e+03 2.765200775e+04 2.543765752e+03 2.183513456e+03 2.732504993e+00 0.96 5.346245079e+00 2.598982176e+03 2.552842260e+04 2.337573887e+03 2.044372320e+03 2.435657500e+00 0.98 5.032908568e+00 2.412122397e+03 2.344028701e+04 2.143289722e+03 1.912341730e+03 2.282240046e+00 1.00 4.737613996e+00 2.236931007e+03 2.138959689e+04 1.960547716e+03 1.787153546e+03 2.202381365e+00 1.02 4.459502195e+00 2.072754772e+03 1.942349767e+04 1.788982329e+03 1.668546158e+03 2.134874067e+00 1.04 4.197727450e+00 1.918978885e+03 1.759703743e+04 1.628228023e+03 1.556264474e+03 2.064614936e+00 1.06 3.951465882e+00 1.775023986e+03 1.590360900e+04 1.477919256e+03 1.450059691e+03 1.991750259e+00 1.08 3.719915154e+00 1.640343479e+03 1.433654058e+04 1.337690487e+03 1.349689169e+03 1.916434557e+00 1.10 3.502294402e+00 1.514421084e+03 1.288933318e+04 1.207176176e+03 1.254916342e+03 1.838822392e+00 1.12 3.297844190e+00 1.396768622e+03 1.155566060e+04 1.086010783e+03 1.165510585e+03 1.759068368e+00 1.14 3.105826423e+00 1.286923995e+03 1.032936942e+04 9.738287615e+02 1.081247154e+03 1.677327127e+00 1.16 2.925524330e+00 1.184449390e+03 9.204479045e+03 8.702645831e+02 1.001907102e+03 1.593753364e+00 1.18 2.756242338e+00 1.088929584e+03 8.175181657e+03 7.749527016e+02 9.272771831e+02 1.508501813e+00 1.20 2.597306033e+00 9.999704748e+02 7.235842243e+03 6.875275768e+02 8.571497867e+02 1.421727256e+00 1.22 2.448062081e+00 9.171977034e+02 6.380998585e+03 6.076236685e+02 7.913228884e+02 1.333584520e+00 1.24 2.307878150e+00 8.402554265e+02 5.605361262e+03 5.348754366e+02 7.295999558e+02 1.244228484e+00 1.26 2.176142834e+00 7.688051947e+02 4.903813651e+03 4.689173415e+02 6.717899046e+02 1.153814075e+00 1.28 2.052265566e+00 7.025249315e+02 4.271411924e+03 4.093838388e+02 6.177070542e+02 1.062496271e+00 1.30 1.935676565e+00 6.411080293e+02 3.703385054e+03 3.559093959e+02 5.671710518e+02 9.704301029e-01 1.32 1.825826717e+00 5.842624901e+02 3.195134809e+03 3.081284689e+02 5.200068374e+02 8.777706529e-01 1.34 1.722187518e+00 5.317101827e+02 2.742235755e+03 2.656755179e+02 4.760446058e+02 7.846730611e-01 1.36 1.624250988e+00 4.831861522e+02 2.340435257e+03 2.281850031e+02 4.351197471e+02 6.912925251e-01 1.38 1.531529594e+00 4.384379972e+02 1.985653470e+03 1.952913841e+02 3.970728170e+02 5.977843003e-01 1.40 1.443556162e+00 3.972253038e+02 1.673983350e+03 1.666291215e+02 3.617495044e+02 5.043036999e-01 1.42 1.359883801e+00 3.593191316e+02 1.401690637e+03 1.418326736e+02 3.290005857e+02 4.110061034e-01 1.44 1.280085845e+00 3.245015574e+02 1.165213873e+03 1.205365036e+02 2.986818988e+02 3.180469523e-01 1.46 1.203755737e+00 2.925652407e+02 9.611643868e+02 1.023750697e+02 2.706543171e+02 2.255817553e-01 1.48 1.130506987e+00 2.633130511e+02 7.863263050e+02 8.698283255e+01 2.447837121e+02 1.337660864e-01 1.50 1.059973081e+00 2.365577187e+02 6.376565462e+02 7.399425207e+01 2.209409324e+02 4.275559724e-02 1.52 9.918074206e-01 2.121215207e+02 5.122848223e+02 6.304547161e+01 1.990017831e+02 -4.729437559e-02 1.54 9.256832411e-01 1.898359981e+02 4.075136378e+02 5.380017324e+01 1.788469959e+02 -1.362326431e-01 1.56 8.612935551e-01 1.695416955e+02 3.208182893e+02 4.597733934e+01 1.603622113e+02 -2.239145738e-01 1.58 7.983510846e-01 1.510879285e+02 2.498468668e+02 3.934500368e+01 1.434379606e+02 -3.102019844e-01 1.60 7.365881905e-01 1.343325676e+02 1.924202528e+02 3.371122228e+01 1.279696411e+02 -3.949632089e-01 1.62 6.757568209e-01 1.191418481e+02 1.465321225e+02 2.891679290e+01 1.138575017e+02 -4.780732031e-01 1.64 6.156284471e-01 1.053901953e+02 1.103489429e+02 2.482936509e+01 1.010066298e+02 -5.594135966e-01 1.66 5.559940108e-01 9.296006547e+01 8.220997299e+01 2.133866398e+01 8.932692999e+01 -6.388727619e-01 1.68 4.966638732e-01 8.174180288e+01 6.062726258e+01 1.835260693e+01 7.873311336e+01 -7.163458701e-01 1.70 4.374677605e-01 7.163350937e+01 4.428565221e+01 1.579413852e+01 6.914468587e+01 -7.917349354e-01 1.72 3.782547242e-01 6.254092642e+01 3.204277211e+01 1.359864407e+01 6.048593191e+01 -8.649488426e-01 1.74 3.188930860e-01 5.437732696e+01 2.292904073e+01 1.171183118e+01 5.268590517e+01 -9.359033720e-01 1.76 2.592704056e-01 4.706341909e+01 1.614766267e+01 1.008799073e+01 4.567841873e+01 -1.004521230e+00 1.78 1.992934397e-01 4.052725751e+01 1.107462726e+01 8.688565825e+00 3.940203251e+01 -1.070732049e+00 1.80 1.388881038e-01 3.470416329e+01 7.258707461e+00 7.480971540e+00 3.380004537e+01 -1.134472381e+00 1.82 7.799944101e-02 2.953645962e+01 4.415059003e+00 6.437619512e+00 2.882037490e+01 -1.195685683e+00 1.84 1.659159784e-02 2.497130116e+01 2.354826865e+00 5.535110129e+00 2.441431566e+01 -1.254322274e+00 1.86 -4.535220786e-02 2.095850917e+01 9.147530788e-01 4.753561892e+00 2.053530052e+01 -1.310339291e+00 1.88 -1.078297136e-01 1.745032696e+01 -4.922245527e-02 4.076053771e+00 1.713878202e+01 -1.363700636e+00 1.90 -1.708196265e-01 1.440137180e+01 -6.619618582e-01 3.488160538e+00 1.418222446e+01 -1.414376897e+00 1.92 -2.342816427e-01 1.176859121e+01 -1.029129187e+00 2.977564744e+00 1.162509842e+01 -1.462345260e+00 1.94 -2.981564648e-01 9.511223257e+00 -1.237190389e+00 2.533732156e+00 9.428875325e+00 -1.507589418e+00 1.96 -3.623658127e-01 7.590760763e+00 -1.353413241e+00 2.147639727e+00 7.557021051e+00 -1.550099456e+00 1.98 -4.268124297e-01 5.970918683e+00 -1.425867357e+00 1.811547209e+00 5.974991497e+00 -1.589871726e+00 2.00 -4.913800892e-01 4.617604950e+00 -1.483424174e+00 1.518805110e+00 4.650228036e+00 -1.626908705e+00 2.02 -5.559344022e-01 3.498893297e+00 -1.536556888e+00 1.263692751e+00 3.552152486e+00 -1.661218861e+00 2.04 -6.203316181e-01 2.584999376e+00 -1.586139227e+00 1.041281732e+00 2.652163400e+00 -1.692816472e+00 2.06 -6.844274150e-01 1.848258714e+00 -1.632244100e+00 8.473204279e-01 1.923632317e+00 -1.721721469e+00 2.08 -7.480777039e-01 1.263106796e+00 -1.674943283e+00 6.781362081e-01 1.341899839e+00 -1.747959236e+00 2.10 -8.111386133e-01 8.060609780e-01 -1.714313271e+00 5.305524907e-01 8.842725066e-01 -1.771560429e+00 2.12 -8.734664849e-01 4.557040868e-01 -1.750447968e+00 4.018182964e-01 5.300197045e-01 -1.792560754e+00 2.14 -9.349178533e-01 1.926695187e-01 -1.783444571e+00 2.895483187e-01 2.603705920e-01 -1.811000768e+00 2.16 -9.953494394e-01 -3.723784744e-04 -1.813400097e+00 1.916718340e-01 5.851149093e-02 -1.826925638e+00 2.18 -1.054618127e+00 -1.387266001e-01 -1.840411263e+00 1.063891427e-01 -9.041665023e-02 -1.840384913e+00 2.20 -1.112580940e+00 -2.356847474e-01 -1.864574368e+00 3.213432893e-02 -1.993206821e-01 -1.851432283e+00 2.22 -1.169095023e+00 -3.025352884e-01 -1.885985188e+00 -3.245660309e-02 -2.791574207e-01 -1.860125327e+00 2.24 -1.224017615e+00 -3.485729374e-01 -1.904738867e+00 -8.857303350e-02 -3.389357126e-01 -1.866525255e+00 2.26 -1.277206016e+00 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