# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--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 2024-03-01 r Nb Ta Ti V Ta V Nb V Nb Nb Ta Ti Nb Ti Ti Ti V V Nb Zr Ta Ta V Zr Zr Zr Ti Zr Ta Zr 0.02 2.735449860e+02 1.305928015e+02 2.588735660e+01 9.920352172e+01 7.973591137e+01 1.299425437e+02 5.164246729e+01 3.013353132e+02 1.582037315e+02 3.244617752e+01 3.984958516e+02 2.012856637e+02 2.818972940e+02 1.095310772e+02 1.919997856e+02 0.04 2.604075838e+02 1.260831543e+02 2.581051904e+01 9.416904301e+01 7.545956234e+01 1.258048498e+02 4.991815672e+01 2.887876150e+02 1.513188772e+02 3.166993118e+01 3.800110618e+02 1.939176568e+02 2.716522167e+02 1.063940860e+02 1.853358573e+02 0.06 2.478486116e+02 1.217351338e+02 2.566941132e+01 8.944633479e+01 7.123656646e+01 1.217135520e+02 4.827422668e+01 2.767315649e+02 1.446002067e+02 3.093474066e+01 3.623807326e+02 1.868233572e+02 2.617570207e+02 1.033163310e+02 1.788210759e+02 0.08 2.358390356e+02 1.175302585e+02 2.546456311e+01 8.499316500e+01 6.709314328e+01 1.176798074e+02 4.669474089e+01 2.651486150e+02 1.380709450e+02 3.022597466e+01 3.455545890e+02 1.799798709e+02 2.522002364e+02 1.002981869e+02 1.724623280e+02 0.10 2.243525014e+02 1.134547954e+02 2.519849350e+01 8.077644727e+01 6.304904023e+01 1.137123420e+02 4.516766402e+01 2.540208993e+02 1.317465266e+02 2.953287322e+01 3.294871757e+02 1.733692301e+02 2.429707593e+02 9.733991205e+01 1.662642504e+02 0.12 2.133648488e+02 1.094985247e+02 2.487497352e+01 7.677010687e+01 5.911880364e+01 1.098178996e+02 4.368398868e+01 2.433312084e+02 1.256364200e+02 2.884767464e+01 3.141371931e+02 1.669771504e+02 2.340578392e+02 9.444165620e+01 1.602296713e+02 0.14 2.028537351e+02 1.056538098e+02 2.449850073e+01 7.295343990e+01 5.531281246e+01 1.060016091e+02 4.223704877e+01 2.330629663e+02 1.197455557e+02 2.816492885e+01 2.994669361e+02 1.607920939e+02 2.254510687e+02 9.160346862e+01 1.543599701e+02 0.16 1.927983426e+02 1.019149000e+02 2.407393023e+01 6.930985365e+01 5.163811806e+01 1.022672849e+02 4.082198054e+01 2.232002073e+02 1.140754418e+02 2.748095850e+01 2.854418189e+02 1.548045654e+02 2.171403726e+02 8.882530527e+01 1.486553707e+02 0.18 1.831791501e+02 9.827740990e+01 2.360622052e+01 6.582590125e+01 4.809912564e+01 9.861767185e+01 3.943530014e+01 2.137275541e+02 1.086250316e+02 2.679343659e+01 2.720299739e+02 1.490065852e+02 2.091159976e+02 8.610703562e+01 1.431151800e+02 0.20 1.739777550e+02 9.473793254e+01 2.310026290e+01 6.249054307e+01 4.469814647e+01 9.505464577e+01 3.807457333e+01 2.046301964e+02 1.033913972e+02 2.610105642e+01 2.592019114e+02 1.433912959e+02 2.013685021e+02 8.344844924e+01 1.377379809e+02 0.22 1.651767336e+02 9.129375314e+01 2.256077116e+01 5.929458264e+01 4.143584485e+01 9.157937671e+01 3.673815778e+01 1.958938706e+02 9.837025025e+01 2.540327398e+01 2.469302311e+02 1.379526705e+02 1.938887468e+02 8.084926193e+01 1.325217904e+02 0.24 1.567595310e+02 8.794263903e+01 2.199221425e+01 5.623023664e+01 3.831159921e+01 8.819246236e+01 3.542500261e+01 1.875048397e+02 9.355634254e+01 2.470010779e+01 2.351893777e+02 1.326852964e+02 1.866678846e+02 7.830912152e+01 1.274641864e+02 0.26 1.487103736e+02 8.468268647e+01 2.139877916e+01 5.329080771e+01 3.532379335e+01 8.489403683e+01 3.413449284e+01 1.794498748e+02 8.894377291e+01 2.399198361e+01 2.239554330e+02 1.275842172e+02 1.796973520e+02 7.582761337e+01 1.225624108e+02 0.28 1.410141986e+02 8.151220992e+01 2.078435467e+01 5.047043597e+01 3.247005102e+01 8.168385935e+01 3.286632930e+01 1.717162360e+02 8.452622087e+01 2.327961461e+01 2.132059383e+02 1.226448163e+02 1.729688601e+02 7.340426553e+01 1.178134528e+02 0.30 1.336565977e+02 7.842966296e+01 2.015252922e+01 4.776391078e+01 2.974742417e+01 7.856138668e+01 3.162043607e+01 1.642916553e+02 8.029712332e+01 2.256390921e+01 2.029197440e+02 1.178627332e+02 1.664743857e+02 7.103855362e+01 1.132141161e+02 0.32 1.266237698e+02 7.543358258e+01 1.950659795e+01 4.516652823e+01 2.715254397e+01 7.552583207e+01 3.039688982e+01 1.571643192e+02 7.624980695e+01 2.184590069e+01 1.930768798e+02 1.132338028e+02 1.602061634e+02 6.872990543e+01 1.087610730e+02 0.34 1.199024824e+02 7.252255063e+01 1.884957543e+01 4.267398364e+01 2.468174123e+01 7.257621344e+01 2.919586589e+01 1.503228523e+02 7.237758654e+01 2.112669374e+01 1.836584445e+02 1.087540123e+02 1.541566771e+02 6.647770525e+01 1.044509072e+02 0.36 1.134800384e+02 6.969516782e+01 1.818421169e+01 4.028229046e+01 2.233114249e+01 6.971139265e+01 2.801759770e+01 1.437563011e+02 6.867383689e+01 2.040742420e+01 1.746465100e+02 1.044194709e+02 1.483186526e+02 6.428129794e+01 1.002801491e+02 0.38 1.073442477e+02 6.695003684e+01 1.751300979e+01 3.798771931e+01 2.009674600e+01 6.693010760e+01 2.686234639e+01 1.374541192e+02 6.513204459e+01 1.968922914e+01 1.660240396e+02 1.002263886e+02 1.426850494e+02 6.213999277e+01 9.624530321e+01 0.40 1.014834023e+02 6.428575188e+01 1.683824382e+01 3.578675205e+01 1.797448183e+01 6.423099848e+01 2.573037840e+01 1.314061522e+02 6.174584435e+01 1.897322487e+01 1.577748165e+02 9.617106182e+01 1.372490541e+02 6.005306703e+01 9.234287026e+01 0.42 9.588625398e+01 6.170089292e+01 1.616197667e+01 3.367604740e+01 1.596025889e+01 6.161262914e+01 2.462194921e+01 1.256026236e+02 5.850904366e+01 1.826049117e+01 1.498833817e+02 9.224986367e+01 1.320040726e+02 5.801976940e+01 8.856936450e+01 0.44 9.054199435e+01 5.919402302e+01 1.548607690e+01 3.165241494e+01 1.405000160e+01 5.907350476e+01 2.353729186e+01 1.200341206e+02 5.541563868e+01 1.755206018e+01 1.423349798e+02 8.845923773e+01 1.269437234e+02 5.603932316e+01 8.492132752e+01 0.46 8.544023638e+01 5.676368801e+01 1.481223474e+01 2.971279565e+01 1.223967815e+01 5.661208618e+01 2.247660897e+01 1.146915815e+02 5.245982349e+01 1.684890898e+01 1.351155117e+02 8.479569398e+01 1.220618314e+02 5.411092916e+01 8.139533895e+01 0.48 8.057099737e+01 5.440841745e+01 1.414197684e+01 2.785424719e+01 1.052532209e+01 5.422680184e+01 2.144006767e+01 1.095662827e+02 4.963599456e+01 1.615195495e+01 1.282114918e+02 8.125580653e+01 1.173524204e+02 5.223376864e+01 7.798802480e+01 0.50 7.592468298e+01 5.212672659e+01 1.347667985e+01 2.607393263e+01 8.903048477e+00 5.191605743e+01 2.042779653e+01 1.046498259e+02 4.693875154e+01 1.546205319e+01 1.216100116e+02 7.783621223e+01 1.128097078e+02 5.040700584e+01 7.469606383e+01 0.52 7.149207219e+01 4.991711891e+01 1.281758288e+01 2.436911197e+01 7.369065759e+00 4.967824405e+01 1.943988408e+01 9.993412695e+01 4.436289563e+01 1.477999553e+01 1.152987054e+02 7.453361007e+01 1.084280979e+02 4.862979043e+01 7.151619237e+01 0.54 6.726430303e+01 4.777808880e+01 1.216579877e+01 2.273713543e+01 5.919684278e+00 4.751174482e+01 1.847637847e+01 9.541140401e+01 4.190342602e+01 1.410651073e+01 1.092657211e+02 7.134476093e+01 1.042021762e+02 4.690125990e+01 6.844520794e+01 0.56 6.323285897e+01 4.570812451e+01 1.152232444e+01 2.117543826e+01 4.551322020e+00 4.541494044e+01 1.753728804e+01 9.107416649e+01 3.955553522e+01 1.344226547e+01 1.034996927e+02 6.826648761e+01 1.001267037e+02 4.522054159e+01 6.547997177e+01 0.58 5.938955588e+01 4.370571090e+01 1.088805021e+01 1.968153652e+01 3.260508255e+00 4.338621378e+01 1.662258245e+01 8.691520451e+01 3.731460344e+01 1.278786602e+01 9.798971587e+01 6.529567483e+01 9.619661133e+01 4.358675482e+01 6.261741066e+01 0.60 5.572652957e+01 4.176933227e+01 1.026376827e+01 1.825302364e+01 2.043885494e+00 4.142395377e+01 1.573219427e+01 8.292757860e+01 3.517619263e+01 1.214386034e+01 9.272532557e+01 6.242926942e+01 9.240699441e+01 4.199901266e+01 5.985451804e+01 0.62 5.223622379e+01 3.989747489e+01 9.650180456e+00 1.688756754e+01 8.982101343e-01 3.952655862e+01 1.486602081e+01 7.910460981e+01 3.313604012e+01 1.151074041e+01 8.769647532e+01 5.966428032e+01 8.875310774e+01 4.045642374e+01 5.718835469e+01 0.64 4.891137864e+01 3.808862942e+01 9.047905271e+00 1.558290812e+01 -1.796479096e-01 3.769243848e+01 1.402392619e+01 7.543987013e+01 3.119005227e+01 1.088894478e+01 8.289351816e+01 5.699777858e+01 8.523036036e+01 3.895809386e+01 5.461604895e+01 0.66 4.574501951e+01 3.634129318e+01 8.457484315e+00 1.433685500e+01 -1.192706354e+00 3.592001782e+01 1.320574349e+01 7.192717338e+01 2.933429805e+01 1.027886121e+01 7.830718906e+01 5.442689729e+01 8.183431069e+01 3.750312747e+01 5.213479660e+01 0.68 4.273044632e+01 3.465397214e+01 7.879388188e+00 1.314728553e+01 -2.143872289e+00 3.420773730e+01 1.241127694e+01 6.856056624e+01 2.756500280e+01 9.680829371e+00 7.392858838e+01 5.194883133e+01 7.856066182e+01 3.609062913e+01 4.974186059e+01 0.70 3.986122320e+01 3.302518282e+01 7.314021887e+00 1.201214289e+01 -3.035944357e+00 3.255405544e+01 1.164030408e+01 6.533431979e+01 2.587854209e+01 9.095143514e+00 6.974916652e+01 4.956083715e+01 7.540525692e+01 3.471970475e+01 4.743457048e+01 0.72 3.713116854e+01 3.145345395e+01 6.761729788e+00 1.092943435e+01 -3.871615262e+00 3.095744999e+01 1.089257795e+01 6.224292121e+01 2.427143581e+01 8.522055105e+00 6.576070937e+01 4.726023236e+01 7.236407476e+01 3.338946285e+01 4.521032174e+01 0.74 3.453434538e+01 2.993732798e+01 6.222800235e+00 9.897229540e+00 -4.653474504e+00 2.941641914e+01 1.016782916e+01 5.928106586e+01 2.274034242e+01 7.961775404e+00 6.195532474e+01 4.504439528e+01 6.943322542e+01 3.209901561e+01 4.306657498e+01 0.76 3.206505215e+01 2.847536246e+01 5.697469793e+00 8.913658823e+00 -5.384011268e+00 2.792948251e+01 9.465767927e+00 5.644364963e+01 2.128205351e+01 7.414477972e+00 5.832542938e+01 4.291076443e+01 6.660894614e+01 3.084747997e+01 4.100085502e+01 0.78 2.971781375e+01 2.706613126e+01 5.185927183e+00 7.976911724e+00 -6.065617415e+00 2.649518198e+01 8.786086011e+00 5.372576157e+01 1.989348848e+01 6.880301082e+00 5.486373676e+01 4.085683793e+01 6.388759724e+01 2.963397848e+01 3.901074995e+01 0.80 2.748737298e+01 2.570822563e+01 4.688316943e+00 7.085235367e+00 -6.700590515e+00 2.511208244e+01 8.128458575e+00 5.112267672e+01 1.857168951e+01 6.359350033e+00 5.156324546e+01 3.888017286e+01 6.126565822e+01 2.845764028e+01 3.709391009e+01 0.82 2.536868220e+01 2.440025522e+01 4.204742839e+00 6.236932960e+00 -7.291136911e+00 2.377877237e+01 7.492545936e+00 4.862984934e+01 1.731381671e+01 5.851699370e+00 4.841722803e+01 3.697838454e+01 5.873972393e+01 2.731760179e+01 3.524804690e+01 0.84 2.335689538e+01 2.314084885e+01 3.735271040e+00 5.430362304e+00 -7.839374758e+00 2.249386435e+01 6.877995235e+00 4.624290620e+01 1.611714353e+01 5.357395002e+00 4.541922044e+01 3.514914580e+01 5.630650096e+01 2.621300750e+01 3.347093196e+01 0.86 2.144736041e+01 2.192865537e+01 3.279933088e+00 4.663934339e+00 -8.347337039e+00 2.125599548e+01 6.284442009e+00 4.395764032e+01 1.497905231e+01 4.876456219e+00 4.256301196e+01 3.339018622e+01 5.396280400e+01 2.514301062e+01 3.176039578e+01 0.88 1.963561168e+01 2.076234422e+01 2.838728671e+00 3.936111699e+00 -8.816974534e+00 2.006382768e+01 5.711511664e+00 4.177000472e+01 1.389703001e+01 4.408877604e+00 3.984263547e+01 3.169929129e+01 5.170555245e+01 2.410677367e+01 3.011432670e+01 0.90 1.791736292e+01 1.964060608e+01 2.411628223e+00 3.245407313e+00 -9.250158732e+00 1.891604800e+01 5.158820873e+00 3.967610659e+01 1.286866423e+01 3.954630861e+00 3.725235816e+01 3.007430159e+01 4.953176703e+01 2.310346901e+01 2.853066980e+01 0.92 1.628850039e+01 1.856215334e+01 1.998575355e+00 2.590383017e+00 -9.648684667e+00 1.781136878e+01 4.625978872e+00 3.767220153e+01 1.189163923e+01 3.513666529e+00 3.478667266e+01 2.851311197e+01 4.743856657e+01 2.213227938e+01 2.700742567e+01 0.94 1.474507618e+01 1.752572052e+01 1.599489137e+00 1.969648200e+00 -1.001427370e+01 1.674852779e+01 4.112588682e+00 3.575468810e+01 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