# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = NbNi3 # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.978557458e+05 nan nan 1.06 1.820870909e+05 nan nan 1.08 1.674706346e+05 nan nan 1.10 1.539035828e+05 nan nan 1.12 1.412938359e+05 nan nan 1.14 1.295589485e+05 nan nan 1.16 1.186248366e+05 1.797074540e+05 2.032654177e+05 1.18 1.084248438e+05 1.664254796e+05 1.887961450e+05 1.20 9.889887902e+04 1.540193083e+05 1.752806246e+05 1.22 8.999284945e+04 1.424185244e+05 1.626422279e+05 1.24 8.165775861e+04 1.315594137e+05 1.508115086e+05 1.26 7.384906164e+04 1.213840672e+05 1.397253139e+05 1.28 6.652617310e+04 1.118398124e+05 1.293262558e+05 1.30 5.965207422e+04 1.028787423e+05 1.195620424e+05 1.32 5.319308820e+04 9.445705626e+04 1.103850397e+05 1.34 4.711851455e+04 8.653477324e+04 1.017518935e+05 1.36 4.140029673e+04 7.907553134e+04 9.362302315e+04 1.38 3.601283020e+04 7.204632332e+04 8.596231166e+04 1.40 3.093269938e+04 6.541695660e+04 7.873685301e+04 1.42 2.613839175e+04 5.915970289e+04 7.191649181e+04 1.44 2.161018942e+04 5.324908083e+04 6.547349921e+04 1.46 1.733006083e+04 4.766172920e+04 5.938232729e+04 1.48 1.329726203e+04 4.237621991e+04 5.361948738e+04 1.50 1.001000047e+04 3.737271553e+04 4.816329643e+04 1.52 7.530360636e+03 3.263280915e+04 4.299369970e+04 1.54 5.659941618e+03 2.813943202e+04 3.809218290e+04 1.56 4.249377237e+03 2.387678878e+04 3.344168948e+04 1.58 3.186054269e+03 1.983030574e+04 2.902650389e+04 1.60 2.384987485e+03 1.598654909e+04 2.483204983e+04 1.62 1.781999490e+03 1.241316979e+04 2.084480336e+04 1.64 1.328601272e+03 9.566933043e+03 1.705225534e+04 1.66 9.881622679e+02 7.368843030e+03 1.345255058e+04 1.68 7.329397866e+02 5.671316261e+03 1.044194039e+04 1.70 5.419363477e+02 4.360591446e+03 8.101098970e+03 1.72 3.992727512e+02 3.348893330e+03 6.281045003e+03 1.74 2.929472449e+02 2.568438772e+03 4.866095067e+03 1.76 2.138949963e+02 1.966844302e+03 3.766360260e+03 1.78 1.552748808e+02 1.503558562e+03 2.911943947e+03 1.80 1.119281604e+02 1.147171973e+03 2.248466323e+03 1.82 7.996911936e+01 8.733522819e+02 1.733601426e+03 1.84 5.651861109e+01 6.632531213e+02 1.334389814e+03 1.86 3.939509328e+01 5.022859421e+02 1.025152185e+03 1.88 2.693991604e+01 3.791640439e+02 7.858779280e+02 1.90 1.791209462e+01 2.851593148e+02 6.009740014e+02 1.92 1.138979309e+01 2.135271923e+02 4.582903939e+02 1.94 6.692288164e+00 1.590597412e+02 3.483610373e+02 1.96 3.317334775e+00 1.177384839e+02 2.638137185e+02 1.98 8.957201297e-01 8.646607396e+01 1.989107342e+02 2.00 -8.426250415e-01 6.288231254e+01 1.491903360e+02 2.02 -2.089982661e+00 4.519398438e+01 1.112019799e+02 2.04 -2.986828641e+00 3.198405127e+01 8.225881197e+01 2.06 -3.637772081e+00 2.215499230e+01 6.029346399e+01 2.08 -4.116670530e+00 1.486856214e+01 4.369405832e+01 2.10 -4.474788746e+00 9.486637770e+00 3.119074553e+01 2.12 -4.746947787e+00 5.523571662e+00 2.180179838e+01 2.14 -4.956438832e+00 2.612272480e+00 1.477223465e+01 2.16 -5.118528524e+00 4.777825931e-01 9.525208160e+00 2.18 -5.243159655e+00 -1.085607754e+00 5.619919857e+00 2.20 -5.337195131e+00 -2.230890985e+00 2.720719685e+00 2.22 -5.405864103e+00 -3.071400613e+00 5.730139280e-01 2.24 -5.453472213e+00 -3.690635819e+00 -1.015559489e+00 2.26 -5.483758357e+00 -4.149414763e+00 -2.189684140e+00 2.28 -5.499933336e+00 -4.491559778e+00 -3.057796948e+00 2.30 -5.504341164e+00 -4.748363439e+00 -3.700954776e+00 2.32 -5.498416705e+00 -4.942040721e+00 -4.179307329e+00 2.34 -5.483472765e+00 -5.088420343e+00 -4.537140793e+00 2.36 -5.460855396e+00 -5.198923198e+00 -4.806847022e+00 2.38 -5.431988132e+00 -5.281877591e+00 -5.011984596e+00 2.40 -5.398210995e+00 -5.343516791e+00 -5.169516065e+00 2.42 -5.360097554e+00 -5.388551982e+00 -5.291457910e+00 2.44 -5.316517607e+00 -5.420314463e+00 -5.386238748e+00 2.46 -5.265927169e+00 -5.440946252e+00 -5.459668881e+00 2.48 -5.210564836e+00 -5.451917836e+00 -5.515561276e+00 2.50 -5.154932990e+00 -5.454317010e+00 -5.556369981e+00 2.52 -5.101547670e+00 -5.448901978e+00 -5.583732275e+00 2.54 -5.050725075e+00 -5.436212407e+00 -5.598856104e+00 2.56 -5.001377015e+00 -5.416803581e+00 -5.602865616e+00 2.58 -4.951895608e+00 -5.391259577e+00 -5.596949429e+00 2.60 -4.901042930e+00 -5.360206277e+00 -5.582058065e+00 2.62 -4.848174021e+00 -5.324178104e+00 -5.558854317e+00 2.64 -4.793116300e+00 -5.283252780e+00 -5.527810730e+00 2.66 -4.736044838e+00 -5.236627689e+00 -5.489328028e+00 2.68 -4.677362934e+00 -5.183831225e+00 -5.443812388e+00 2.70 -4.617602961e+00 -5.126972817e+00 -5.391636511e+00 2.72 -4.557383040e+00 -5.069978652e+00 -5.332765554e+00 2.74 -4.497334796e+00 -5.016018491e+00 -5.266421178e+00 2.76 -4.438051745e+00 -4.966674122e+00 -5.193300114e+00 2.78 -4.380034770e+00 -4.922265008e+00 -5.117238103e+00 2.80 -4.323624052e+00 -4.882258913e+00 -5.042668931e+00 2.82 -4.268921195e+00 -4.845651660e+00 -4.972161220e+00 2.84 -4.215806366e+00 -4.811449942e+00 -4.906621829e+00 2.86 -4.164016768e+00 -4.778907430e+00 -4.845917350e+00 2.88 -4.113223510e+00 -4.747479334e+00 -4.789284519e+00 2.90 -4.063105546e+00 -4.716749400e+00 -4.735977603e+00 2.92 -4.013393623e+00 -4.686370286e+00 -4.685443164e+00 2.94 -3.963921963e+00 -4.655996917e+00 -4.637248594e+00 2.96 -3.914687035e+00 -4.625253045e+00 -4.591074376e+00 2.98 -3.865799887e+00 -4.593786728e+00 -4.546686169e+00 3.00 -3.817340915e+00 -4.561299818e+00 -4.503881502e+00 3.02 -3.769355685e+00 -4.527521603e+00 -4.462481913e+00 3.04 -3.721858607e+00 -4.492200640e+00 -4.422335556e+00 3.06 -3.674820317e+00 -4.455092442e+00 -4.383289037e+00 3.08 -3.628166697e+00 -4.415972132e+00 -4.345186723e+00 3.10 -3.581779153e+00 -4.374674226e+00 -4.307874621e+00 3.12 -3.535495996e+00 -4.331160867e+00 -4.271204735e+00 3.14 -3.489116730e+00 -4.285610566e+00 -4.235039307e+00 3.16 -3.442411213e+00 -4.238365754e+00 -4.199254446e+00 3.18 -3.395135860e+00 -4.189729810e+00 -4.163742015e+00 3.20 -3.347059239e+00 -4.139932665e+00 -4.128408604e+00 3.22 -3.297998878e+00 -4.089145402e+00 -4.093175553e+00 3.24 -3.247841591e+00 -4.037492733e+00 -4.057978544e+00 3.26 -3.196514026e+00 -3.985062268e+00 -4.022765517e+00 3.28 -3.143974575e+00 -3.931915270e+00 -3.987493066e+00 3.30 -3.090215115e+00 -3.878106057e+00 -3.952121535e+00 3.32 -3.035261812e+00 -3.823691032e+00 -3.916609178e+00 3.34 -2.979174779e+00 -3.768730005e+00 -3.880905799e+00 3.36 -2.922046158e+00 -3.713283960e+00 -3.844946410e+00 3.38 -2.863996252e+00 -3.657409323e+00 -3.808645499e+00 3.40 -2.805168508e+00 -3.601148757e+00 -3.771892657e+00 3.42 -2.745722836e+00 -3.544525490e+00 -3.734555604e+00 3.44 -2.685826807e+00 -3.487567315e+00 -3.696504113e+00 3.46 -2.625644552e+00 -3.430320689e+00 -3.657618148e+00 3.48 -2.565328901e+00 -3.372847224e+00 -3.617796865e+00 3.50 -2.505027072e+00 -3.315218635e+00 -3.576978358e+00 3.52 -2.444880550e+00 -3.257511208e+00 -3.535121836e+00 3.54 -2.385021200e+00 -3.199800247e+00 -3.492205135e+00 3.56 -2.325567294e+00 -3.142154969e+00 -3.448230340e+00 3.58 -2.266619366e+00 -3.084634399e+00 -3.403232342e+00 3.60 -2.208255875e+00 -3.027284830e+00 -3.357290351e+00 3.62 -2.150528925e+00 -2.970139510e+00 -3.310541371e+00 3.64 -2.093467443e+00 -2.913221203e+00 -3.263162216e+00 3.66 -2.037089197e+00 -2.856548383e+00 -3.215311426e+00 3.68 -1.981403947e+00 -2.800145801e+00 -3.167117199e+00 3.70 -1.926414342e+00 -2.744054664e+00 -3.118677846e+00 3.72 -1.872116976e+00 -2.688319795e+00 -3.070061264e+00 3.74 -1.818503546e+00 -2.632978346e+00 -3.021303309e+00 3.76 -1.765562080e+00 -2.578058888e+00 -2.972405005e+00 3.78 -1.713278166e+00 -2.523581210e+00 -2.923334451e+00 3.80 -1.661636126e+00 -2.469556407e+00 -2.874049022e+00 3.82 -1.610620052e+00 -2.415987251e+00 -2.824508236e+00 3.84 -1.560214649e+00 -2.362868833e+00 -2.774676484e+00 3.86 -1.510405778e+00 -2.310189461e+00 -2.724524981e+00 3.88 -1.461180616e+00 -2.257931788e+00 -2.674033228e+00 3.90 -1.412527348e+00 -2.206074143e+00 -2.623189983e+00 3.92 -1.364434268e+00 -2.154592022e+00 -2.571993775e+00 3.94 -1.316889912e+00 -2.103459696e+00 -2.520452980e+00 3.96 -1.269896230e+00 -2.052651896e+00 -2.468585506e+00 3.98 -1.223474557e+00 -2.002145498e+00 -2.416418118e+00 4.00 -1.177654762e+00 -1.951921160e+00 -2.363985475e+00 4.02 -1.132470499e+00 -1.901964843e+00 -2.311328910e+00 4.04 -1.087962554e+00 -1.852269117e+00 -2.258495053e+00 4.06 -1.044176471e+00 -1.802834195e+00 -2.205534342e+00 4.08 -1.001159470e+00 -1.753668589e+00 -2.152499524e+00 4.10 -9.589580153e-01 -1.704789290e+00 -2.099444235e+00 4.12 -9.176159584e-01 -1.656221381e+00 -2.046421741e+00 4.14 -8.771731877e-01 -1.607996958e+00 -1.993483967e+00 4.16 -8.376647211e-01 -1.560153251e+00 -1.940680914e+00 4.18 -7.991201703e-01 -1.512730847e+00 -1.888060591e+00 4.20 -7.615635353e-01 -1.465776565e+00 -1.835669580e+00 4.22 -7.250132558e-01 -1.419341200e+00 -1.783554394e+00 4.24 -6.894824777e-01 -1.373470711e+00 -1.731763745e+00 4.26 -6.549794852e-01 -1.328204042e+00 -1.680351576e+00 4.28 -6.215082645e-01 -1.283581020e+00 -1.629375713e+00 4.30 -5.890691278e-01 -1.239642925e+00 -1.578892475e+00 4.32 -5.576593925e-01 -1.196431118e+00 -1.528955468e+00 4.34 -5.272740973e-01 -1.153985897e+00 -1.479615192e+00 4.36 -4.979066529e-01 -1.112345566e+00 -1.430918713e+00 4.38 -4.695494589e-01 -1.071545687e+00 -1.382909403e+00 4.40 -4.421945185e-01 -1.031618502e+00 -1.335626725e+00 4.42 -4.158338892e-01 -9.925925037e-01 -1.289106103e+00 4.44 -3.904600564e-01 -9.544921330e-01 -1.243378835e+00 4.46 -3.660662151e-01 -9.173375880e-01 -1.198472078e+00 4.48 -3.426464334e-01 -8.811447279e-01 -1.154408886e+00 4.50 -3.201956851e-01 -8.459250582e-01 -1.111208301e+00 4.52 -2.987097612e-01 -8.116857893e-01 -1.068885492e+00 4.54 -2.781849315e-01 -7.784299258e-01 -1.027451940e+00 4.56 -2.586177247e-01 -7.461564384e-01 -9.869156539e-01 4.58 -2.400051746e-01 -7.148604175e-01 -9.472814222e-01 4.60 -2.223427505e-01 -6.845332966e-01 -9.085510726e-01 4.62 -2.056247395e-01 -6.551630705e-01 -8.707237547e-01 4.64 -1.898454248e-01 -6.267345181e-01 -8.337962104e-01 4.66 -1.749924322e-01 -5.992294391e-01 -7.977630365e-01 4.68 -1.610573343e-01 -5.726268844e-01 -7.626169230e-01 4.70 -1.480178836e-01 -5.469033870e-01 -7.283488498e-01 4.72 -1.358590252e-01 -5.220332005e-01 -6.949482337e-01 4.74 -1.245528358e-01 -4.979884718e-01 -6.624029967e-01 4.76 -1.140607145e-01 -4.747394768e-01 -6.306995529e-01 4.78 -1.043680600e-01 -4.522549475e-01 -5.998227208e-01 4.80 -9.533365501e-02 -4.305021410e-01 -5.697554304e-01 4.82 -8.670055686e-02 -4.094472822e-01 -5.404790853e-01 4.84 -7.901734532e-02 -3.890612190e-01 -5.119797675e-01 4.86 -7.272554525e-02 -3.693215841e-01 -4.842526393e-01 4.88 -6.785492522e-02 -3.502133702e-01 -4.572986757e-01 4.90 -6.359595776e-02 -3.317249803e-01 -4.311209868e-01 4.92 -5.889818251e-02 -3.138503023e-01 -4.057244941e-01 4.94 -5.328419432e-02 -2.965816191e-01 -3.811167029e-01 4.96 -4.677529305e-02 -2.799175244e-01 -3.573065655e-01 4.98 -3.982434028e-02 -2.638511144e-01 -3.343033515e-01 5.00 -3.277683632e-02 -2.483754064e-01 -3.121157087e-01 5.02 -2.581973998e-02 -2.334914812e-01 -2.907508433e-01 5.04 -1.924693511e-02 -2.191669530e-01 -2.702138521e-01 5.06 -1.335170515e-02 -2.053455885e-01 -2.505078933e-01 5.08 -8.276080334e-03 -1.921093452e-01 -2.316334794e-01 5.10 -4.063068336e-03 -1.795114704e-01 -2.135867230e-01 5.12 -6.928907651e-04 -1.675845874e-01 -1.963640845e-01 5.14 1.892338767e-03 -1.563717849e-01 -1.799546008e-01 5.16 3.772011255e-03 -1.456760195e-01 -1.643498740e-01 5.18 5.035974210e-03 -1.352937133e-01 -1.495311742e-01 5.20 5.777247800e-03 -1.251289491e-01 -1.354914710e-01 5.22 6.087255002e-03 -1.150792481e-01 -1.221909079e-01 5.24 6.052709832e-03 -1.050131871e-01 -1.096413706e-01 5.26 5.753589340e-03 -9.520441864e-02 -9.766815422e-02 5.28 5.261811714e-03 -8.588913961e-02 -8.621878454e-02 5.30 4.640376973e-03 -7.740308366e-02 -7.574553503e-02 5.32 3.942815724e-03 -6.945049067e-02 -6.654311053e-02 5.34 3.212848909e-03 -6.161215756e-02 -5.883208323e-02 5.36 2.484197206e-03 -5.373122734e-02 -5.158502281e-02 5.38 1.780564485e-03 -4.583699243e-02 -4.385593087e-02 5.40 1.117776442e-03 -3.766989315e-02 -3.533561910e-02 5.42 5.081706232e-04 -2.894152818e-02 -2.616712978e-02 5.44 -3.846604718e-05 -1.989080439e-02 -1.659058900e-02 5.46 -5.148821850e-04 -1.082876304e-02 -6.798431268e-03 5.48 -9.163088763e-04 -1.995261742e-03 3.012883639e-03 5.50 -1.240369312e-03 6.275617891e-03 1.261962345e-02 5.52 -1.486954520e-03 1.368177018e-02 2.180870669e-02 5.54 -1.658067788e-03 2.007350547e-02 3.035487559e-02 5.56 -1.757639766e-03 2.540377978e-02 3.786764238e-02 5.58 -1.791315742e-03 2.969174864e-02 4.412779547e-02 5.60 -1.766216255e-03 3.299703976e-02 4.907358367e-02 5.62 -1.690671961e-03 3.540207150e-02 5.274042881e-02 5.64 -1.573933499e-03 3.700030747e-02 5.521958866e-02 5.66 -1.425857026e-03 3.788837285e-02 5.663064781e-02 5.68 -1.256566081e-03 3.816032890e-02 5.710390044e-02 5.70 -1.076090427e-03 3.790475097e-02 5.676964329e-02 5.72 -8.939826282e-04 3.720353030e-02 5.575215749e-02 5.74 -7.189131712e-04 3.613155334e-02 5.416675578e-02 5.76 -5.582450975e-04 3.475689176e-02 5.211873402e-02 5.78 -4.175892311e-04 3.314125198e-02 4.970341922e-02 5.80 -3.003412518e-04 3.134051742e-02 4.700676949e-02 5.82 -2.072034065e-04 2.940527744e-02 4.410617384e-02 5.84 -1.361306439e-04 2.738127996e-02 4.107123668e-02 5.86 -8.404464678e-05 2.530977379e-02 3.796442519e-02 5.88 -4.781333263e-05 2.322772548e-02 3.484151955e-02 5.90 -2.431689777e-05 2.116790631e-02 3.175184351e-02 5.92 -1.050913093e-05 1.915885082e-02 2.873827356e-02 5.94 -3.509816340e-06 1.722469002e-02 2.583703476e-02 5.96 -7.320282609e-07 1.538486191e-02 2.307729285e-02 5.98 -4.831891818e-08 1.365370013e-02 2.048055020e-02 6.00 6.534982840e-15 1.203989882e-02 1.805984823e-02