# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = AlCu3 # 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 2022-05-24 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 6.335707027e+02 nan nan 0.92 5.841529341e+02 nan nan 0.94 5.374684279e+02 nan nan 0.96 4.936885122e+02 nan nan 0.98 4.528640732e+02 5.970843473e+02 nan 1.00 4.149635272e+02 5.560695430e+02 nan 1.02 3.799002888e+02 5.181692947e+02 6.892558604e+02 1.04 3.475525207e+02 4.830077708e+02 6.434356819e+02 1.06 3.177772202e+02 4.502859324e+02 6.009272957e+02 1.08 2.904216463e+02 4.197676338e+02 5.613725559e+02 1.10 2.650540697e+02 3.905291466e+02 5.233833152e+02 1.12 2.412118624e+02 3.615971603e+02 4.854993233e+02 1.14 2.189665076e+02 3.334385574e+02 4.484233046e+02 1.16 1.983430021e+02 3.064001859e+02 4.126806972e+02 1.18 1.793241846e+02 2.807121057e+02 3.786243833e+02 1.20 1.618630550e+02 2.565148545e+02 3.464753103e+02 1.22 1.458922209e+02 2.338810385e+02 3.163545222e+02 1.24 1.313310880e+02 2.128323567e+02 2.883083104e+02 1.26 1.180913003e+02 1.933530010e+02 2.623279250e+02 1.28 1.060808119e+02 1.754001504e+02 2.383649446e+02 1.30 9.520689166e+01 1.589121419e+02 2.163431952e+02 1.32 8.537830447e+01 1.438148028e+02 1.961679461e+02 1.34 7.650685005e+01 1.300263102e+02 1.777329406e+02 1.36 6.850841332e+01 1.174608879e+02 1.609257240e+02 1.38 6.130363955e+01 1.060315830e+02 1.456316308e+02 1.40 5.481832420e+01 9.565231496e+01 1.317367207e+02 1.42 4.898358795e+01 8.623935492e+01 1.191298944e+02 1.44 4.373589228e+01 7.771236146e+01 1.077043720e+02 1.46 3.901693950e+01 6.999507194e+01 9.735868082e+01 1.48 3.477349006e+01 6.301572846e+01 8.799726651e+01 1.50 3.095712390e+01 5.670730051e+01 7.953081841e+01 1.52 2.752396556e+01 5.100755621e+01 7.187638270e+01 1.54 2.443438848e+01 4.585901956e+01 6.495731663e+01 1.56 2.165270996e+01 4.120884588e+01 5.870312941e+01 1.58 1.914688581e+01 3.700864025e+01 5.304924461e+01 1.60 1.688821046e+01 3.321423610e+01 4.793670756e+01 1.62 1.485102753e+01 2.978545029e+01 4.331185940e+01 1.64 1.301245389e+01 2.668582526e+01 3.912599297e+01 1.66 1.135211887e+01 2.388236581e+01 3.533500377e+01 1.68 9.851920343e+00 2.134527838e+01 3.189904471e+01 1.70 8.495796893e+00 1.904771610e+01 2.878218846e+01 1.72 7.269480463e+00 1.696553322e+01 2.595210222e+01 1.74 6.160224591e+00 1.507705000e+01 2.337973899e+01 1.76 5.156635749e+00 1.336281446e+01 2.103904528e+01 1.78 4.248543270e+00 1.180538120e+01 1.890668758e+01 1.80 3.426871507e+00 1.038912274e+01 1.696179806e+01 1.82 2.683482546e+00 9.100056086e+00 1.518573826e+01 1.84 2.011050846e+00 7.925683328e+00 1.356188162e+01 1.86 1.402979601e+00 6.854845316e+00 1.207541369e+01 1.88 8.533268708e-01 5.877587567e+00 1.071314884e+01 1.90 3.567391733e-01 4.985038168e+00 9.463363384e+00 1.92 -9.160827096e-02 4.169296503e+00 8.315643431e+00 1.94 -4.960652289e-01 3.423332141e+00 7.260746624e+00 1.96 -8.605546450e-01 2.740893351e+00 6.290477133e+00 1.98 -1.188615932e+00 2.116424148e+00 5.397572329e+00 2.00 -1.483443818e+00 1.544989022e+00 4.575599958e+00 2.02 -1.747923194e+00 1.022194166e+00 3.818849179e+00 2.04 -1.984660415e+00 5.441068227e-01 3.122217914e+00 2.06 -2.196011383e+00 1.072002610e-01 2.481137923e+00 2.08 -2.384106945e+00 -2.916915391e-01 1.891513728e+00 2.10 -2.550882920e+00 -6.554334902e-01 1.349639489e+00 2.12 -2.698115351e+00 -9.866646425e-01 8.520918564e-01 2.14 -2.827437944e+00 -1.287827568e+00 3.956910817e-01 2.16 -2.940353574e+00 -1.561183368e+00 -2.251676541e-02 2.18 -3.038244813e+00 -1.808825413e+00 -4.052761077e-01 2.20 -3.122383605e+00 -2.032692038e+00 -7.551369990e-01 2.22 -3.193940152e+00 -2.234578244e+00 -1.074469127e+00 2.24 -3.253991073e+00 -2.416146484e+00 -1.365474756e+00 2.26 -3.303526903e+00 -2.578936634e+00 -1.630200756e+00 2.28 -3.343458987e+00 -2.724375186e+00 -1.870549719e+00 2.30 -3.374625809e+00 -2.853783730e+00 -2.088290257e+00 2.32 -3.397798813e+00 -2.968386798e+00 -2.285066574e+00 2.34 -3.413687754e+00 -3.069319099e+00 -2.462407305e+00 2.36 -3.422945617e+00 -3.157632202e+00 -2.621733735e+00 2.38 -3.426173139e+00 -3.234300720e+00 -2.764367417e+00 2.40 -3.423922967e+00 -3.300228008e+00 -2.891537224e+00 2.42 -3.416703483e+00 -3.356251443e+00 -3.004385911e+00 2.44 -3.404982320e+00 -3.403147300e+00 -3.103976193e+00 2.46 -3.389190768e+00 -3.441635252e+00 -3.191296378e+00 2.48 -3.369806482e+00 -3.472382546e+00 -3.267265613e+00 2.50 -3.347281184e+00 -3.496007850e+00 -3.332738741e+00 2.52 -3.321511169e+00 -3.513084820e+00 -3.388510810e+00 2.54 -3.293071395e+00 -3.524145399e+00 -3.435321270e+00 2.56 -3.262244551e+00 -3.529682861e+00 -3.473857859e+00 2.58 -3.229290459e+00 -3.530154639e+00 -3.504760218e+00 2.60 -3.194447878e+00 -3.525984936e+00 -3.528623252e+00 2.62 -3.157936165e+00 -3.517567142e+00 -3.546000245e+00 2.64 -3.119956806e+00 -3.505266070e+00 -3.557405760e+00 2.66 -3.080694822e+00 -3.489420031e+00 -3.563318335e+00 2.68 -3.040320068e+00 -3.470342749e+00 -3.564182980e+00 2.70 -2.998988420e+00 -3.448325143e+00 -3.560413510e+00 2.72 -2.956842882e+00 -3.423636964e+00 -3.552394704e+00 2.74 -2.914014588e+00 -3.396528328e+00 -3.540484318e+00 2.76 -2.870623740e+00 -3.367231121e+00 -3.525014954e+00 2.78 -2.826780463e+00 -3.335960313e+00 -3.506295796e+00 2.80 -2.782585594e+00 -3.302915165e+00 -3.484614231e+00 2.82 -2.738131407e+00 -3.268280357e+00 -3.460237352e+00 2.84 -2.693517255e+00 -3.232227026e+00 -3.433413354e+00 2.86 -2.649658038e+00 -3.194913734e+00 -3.404372839e+00 2.88 -2.608568488e+00 -3.156487362e+00 -3.373330023e+00 2.90 -2.564522314e+00 -3.117083941e+00 -3.340483865e+00 2.92 -2.519756079e+00 -3.076829419e+00 -3.306019115e+00 2.94 -2.475142627e+00 -3.035840379e+00 -3.270107289e+00 2.96 -2.430730207e+00 -2.994224699e+00 -3.232907575e+00 2.98 -2.386562611e+00 -2.952082166e+00 -3.194567682e+00 3.00 -2.342679521e+00 -2.909505049e+00 -3.155224623e+00 3.02 -2.299116828e+00 -2.866668533e+00 -3.115005448e+00 3.04 -2.255906927e+00 -2.824752257e+00 -3.074027926e+00 3.06 -2.213078989e+00 -2.784185716e+00 -3.032401182e+00 3.08 -2.170659214e+00 -2.740605358e+00 -2.990226283e+00 3.10 -2.128671055e+00 -2.696902095e+00 -2.947596793e+00 3.12 -2.087135441e+00 -2.653190069e+00 -2.904599282e+00 3.14 -2.046070965e+00 -2.609521669e+00 -2.861313809e+00 3.16 -2.005494072e+00 -2.565945086e+00 -2.817814358e+00 3.18 -1.965419221e+00 -2.522504602e+00 -2.774169261e+00 3.20 -1.925859044e+00 -2.479240861e+00 -2.730441578e+00 3.22 -1.886824487e+00 -2.436191127e+00 -2.686689460e+00 3.24 -1.848324941e+00 -2.393389513e+00 -2.642966481e+00 3.26 -1.810368365e+00 -2.350867202e+00 -2.599321956e+00 3.28 -1.772961398e+00 -2.308652649e+00 -2.555801222e+00 3.30 -1.736109463e+00 -2.266771771e+00 -2.512445921e+00 3.32 -1.699816863e+00 -2.225248123e+00 -2.469294244e+00 3.34 -1.664086869e+00 -2.184103060e+00 -2.426381170e+00 3.36 -1.628921803e+00 -2.143355891e+00 -2.383738686e+00 3.38 -1.594323114e+00 -2.103024020e+00 -2.341395990e+00 3.40 -1.560291448e+00 -2.063123076e+00 -2.299379685e+00 3.42 -1.526826711e+00 -2.023667040e+00 -2.257713954e+00 3.44 -1.493928134e+00 -1.984668358e+00 -2.216420727e+00 3.46 -1.461594324e+00 -1.946138045e+00 -2.175519838e+00 3.48 -1.429823316e+00 -1.908085788e+00 -2.135057440e+00 3.50 -1.398612625e+00 -1.870520037e+00 -2.095736780e+00 3.52 -1.367959285e+00 -1.833448092e+00 -2.059122281e+00 3.54 -1.337859893e+00 -1.796876182e+00 -2.022216848e+00 3.56 -1.308310648e+00 -1.760809545e+00 -1.983387205e+00 3.58 -1.279307382e+00 -1.725252491e+00 -1.945035249e+00 3.60 -1.250845598e+00 -1.690208474e+00 -1.907169541e+00 3.62 -1.222920496e+00 -1.655680150e+00 -1.869797476e+00 3.64 -1.195527006e+00 -1.621669433e+00 -1.832925359e+00 3.66 -1.168659807e+00 -1.588177551e+00 -1.796558487e+00 3.68 -1.142313359e+00 -1.555205094e+00 -1.760701218e+00 3.70 -1.116481923e+00 -1.522752063e+00 -1.725357041e+00 3.72 -1.091159578e+00 -1.490817910e+00 -1.690528634e+00 3.74 -1.066340246e+00 -1.459401580e+00 -1.656217927e+00 3.76 -1.042017708e+00 -1.428501550e+00 -1.622426155e+00 3.78 -1.018185621e+00 -1.398115864e+00 -1.589153908e+00 3.80 -9.948375333e-01 -1.368242165e+00 -1.556401180e+00 3.82 -9.719668995e-01 -1.338877729e+00 -1.524167414e+00 3.84 -9.495670941e-01 -1.310019489e+00 -1.492451542e+00 3.86 -9.276314241e-01 -1.281664069e+00 -1.461252024e+00 3.88 -9.061531409e-01 -1.253807804e+00 -1.430566889e+00 3.90 -8.851254512e-01 -1.226446766e+00 -1.400393760e+00 3.92 -8.645415269e-01 -1.199576786e+00 -1.370729894e+00 3.94 -8.443945150e-01 -1.173193476e+00 -1.341572210e+00 3.96 -8.246775463e-01 -1.147292244e+00 -1.312917311e+00 3.98 -8.053837434e-01 -1.121868321e+00 -1.284761519e+00 4.00 -7.865062286e-01 -1.096916770e+00 -1.257100891e+00 4.02 -7.685067987e-01 -1.072432506e+00 -1.229931249e+00 4.04 -7.582196790e-01 -1.048410309e+00 -1.203248196e+00 4.06 -7.748490389e-01 -1.024844842e+00 -1.177047135e+00 4.08 -8.150123287e-01 -1.001730658e+00 -1.151323294e+00 4.10 -7.996505340e-01 -9.790622194e-01 -1.126071736e+00 4.12 -7.829611706e-01 -9.568339041e-01 -1.101287382e+00 4.14 -7.666001680e-01 -9.350400191e-01 -1.076965020e+00 4.16 -7.505627001e-01 -9.136748101e-01 -1.053099323e+00 4.18 -7.348439309e-01 -8.927324709e-01 -1.029684861e+00 4.20 -7.194390187e-01 -8.722071521e-01 -1.006716113e+00 4.22 -7.043431210e-01 -8.520929701e-01 -9.841874789e-01 4.24 -6.895513989e-01 -8.323840144e-01 -9.620932923e-01 4.26 -6.750590206e-01 -8.128837592e-01 -9.404278272e-01 4.28 -6.608611657e-01 -7.897296482e-01 -9.191853095e-01 4.30 -6.469530283e-01 -7.519728232e-01 -8.983599253e-01 4.32 -6.333298208e-01 -6.941713848e-01 -8.779458293e-01 4.34 -6.199867765e-01 -6.652550351e-01 -8.579371523e-01 4.36 -6.069191533e-01 -6.497320440e-01 -8.383280084e-01 4.38 -5.941222357e-01 -6.345367584e-01 -8.191125016e-01 4.40 -5.805116876e-01 -6.196634579e-01 -8.002847323e-01 4.42 -5.464314708e-01 -6.051064736e-01 -7.818388030e-01 4.44 -4.334059792e-01 -5.908601908e-01 -7.637688233e-01 4.46 -1.879769204e-01 -5.769190507e-01 -7.460689155e-01 4.48 -9.174735459e-02 -5.632775522e-01 -7.287332190e-01 4.50 -8.885583489e-02 -5.499302534e-01 -7.117558946e-01 4.52 -8.605421958e-02 -5.368717727e-01 -6.951311288e-01 4.54 -8.333978865e-02 -5.240967907e-01 -6.788531371e-01 4.56 -8.070989949e-02 -5.116000505e-01 -6.629161679e-01 4.58 -7.816198504e-02 -4.993763593e-01 -6.473145053e-01 4.60 -7.569355197e-02 -4.874205888e-01 -6.320424726e-01 4.62 -7.330217884e-02 -4.757276761e-01 -6.170944344e-01 4.64 -7.098551430e-02 -4.642926242e-01 -6.024647998e-01 4.66 -6.874127535e-02 -4.531105025e-01 -5.881480241e-01 4.68 -6.656724554e-02 -4.421764474e-01 -5.741386113e-01 4.70 -6.446127328e-02 -4.314856622e-01 -5.604311158e-01 4.72 -6.242127016e-02 -4.210334177e-01 -5.470201447e-01 4.74 -6.044520923e-02 -4.108150522e-01 -5.339003587e-01 4.76 -5.853112342e-02 -4.008259716e-01 -5.210664741e-01 4.78 -5.667710390e-02 -3.910616495e-01 -5.085132640e-01 4.80 -5.488129853e-02 -3.815176268e-01 -4.962355594e-01 4.82 -5.314191029e-02 -3.721895122e-01 -4.842282503e-01 4.84 -5.145719579e-02 -3.630729814e-01 -4.724862869e-01 4.86 -4.982546378e-02 -3.541637773e-01 -4.610046802e-01 4.88 -4.824507371e-02 -3.454577096e-01 -4.497785026e-01 4.90 -4.671443432e-02 -3.369506547e-01 -4.388028890e-01 4.92 -4.512907824e-02 -3.279483176e-01 -4.272381153e-01 4.94 -4.220658748e-02 -3.097367515e-01 -4.045010914e-01 4.96 -3.471125557e-02 -2.593661549e-01 -3.419808801e-01 4.98 -1.869151045e-02 -1.446454748e-01 -1.953179773e-01 5.00 -1.057632711e-22 -4.119549820e-22 -4.407177958e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00