# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Ni # implementation = 2022--Mahata-A--Al-Ni--LAMMPS--ipr1 # composition = AlNi3 # 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 1.020993194e+03 nan nan 0.82 9.329097705e+02 nan nan 0.84 8.531797219e+02 nan nan 0.86 7.780218921e+02 nan nan 0.88 7.074645582e+02 7.740703813e+02 nan 0.90 6.420984543e+02 7.124045177e+02 9.963511175e+02 0.92 5.821351079e+02 6.556867480e+02 9.190128953e+02 0.94 5.275319055e+02 6.036323715e+02 8.484944418e+02 0.96 4.780824041e+02 5.559389941e+02 7.841169132e+02 0.98 4.334808505e+02 5.122927112e+02 7.252776562e+02 1.00 3.933676364e+02 4.723800659e+02 6.714405644e+02 1.02 3.573592476e+02 4.358921618e+02 6.221218198e+02 1.04 3.246499401e+02 4.014111610e+02 5.752046256e+02 1.06 2.946990226e+02 3.682094147e+02 5.296269676e+02 1.08 2.674151474e+02 3.367199483e+02 4.860794796e+02 1.10 2.426587671e+02 3.071976667e+02 4.449916785e+02 1.12 2.202629861e+02 2.797691593e+02 4.066028063e+02 1.14 2.000524649e+02 2.544684423e+02 3.710128328e+02 1.16 1.819552706e+02 2.312642617e+02 3.382217187e+02 1.18 1.657955319e+02 2.100808083e+02 3.081594603e+02 1.20 1.513475003e+02 1.908133086e+02 2.807089193e+02 1.22 1.384025322e+02 1.733396350e+02 2.557230120e+02 1.24 1.267720810e+02 1.575288386e+02 2.330375056e+02 1.26 1.162886872e+02 1.432473214e+02 2.124804210e+02 1.28 1.068056370e+02 1.303767130e+02 1.938990825e+02 1.30 9.819578289e+01 1.188520489e+02 1.772176711e+02 1.32 9.034988227e+01 1.085377790e+02 1.622515447e+02 1.34 8.317470425e+01 9.929617468e+01 1.488101598e+02 1.36 7.659107450e+01 9.100089121e+01 1.367177176e+02 1.38 7.053197222e+01 8.353773686e+01 1.258146011e+02 1.40 6.494074925e+01 7.680474285e+01 1.159577428e+02 1.42 5.976951167e+01 7.071176076e+01 1.070202585e+02 1.44 5.497768218e+01 6.517975574e+01 9.889060100e+01 1.46 5.053074744e+01 6.013992058e+01 9.147142012e+01 1.48 4.639918409e+01 5.553270091e+01 8.467826743e+01 1.50 4.255755137e+01 5.130679545e+01 7.843824200e+01 1.52 3.898373476e+01 4.741817699e+01 7.268864808e+01 1.54 3.565832359e+01 4.382916332e+01 6.737571071e+01 1.56 3.256410489e+01 4.050755634e+01 6.245337807e+01 1.58 2.968565666e+01 3.742585931e+01 5.788222760e+01 1.60 2.700902488e+01 3.456057660e+01 5.362848416e+01 1.62 2.452146977e+01 3.189159551e+01 4.966315103e+01 1.64 2.221126850e+01 2.940164691e+01 4.596125026e+01 1.66 2.006752723e+01 2.707583974e+01 4.250116633e+01 1.68 1.807992729e+01 2.490126346e+01 3.926408511e+01 1.70 1.623861480e+01 2.286665144e+01 3.623351885e+01 1.72 1.453418200e+01 2.096209863e+01 3.339490777e+01 1.74 1.295765851e+01 1.917882674e+01 3.073528913e+01 1.76 1.150050742e+01 1.750898403e+01 2.824302475e+01 1.78 1.015462392e+01 1.594546437e+01 2.590757862e+01 1.80 8.912334644e+00 1.448177600e+01 2.371933707e+01 1.82 7.766396603e+00 1.311194568e+01 2.166946457e+01 1.84 6.709994822e+00 1.183044284e+01 1.974978915e+01 1.86 5.736738116e+00 1.063211971e+01 1.795271207e+01 1.88 4.840652802e+00 9.512164600e+00 1.627113707e+01 1.90 4.016174237e+00 8.466065541e+00 1.469841538e+01 1.92 3.258136245e+00 7.489582118e+00 1.322830316e+01 1.94 2.561758588e+00 6.578723669e+00 1.185492836e+01 1.96 1.922632694e+00 5.729732294e+00 1.057276501e+01 1.98 1.336705916e+00 4.939069431e+00 9.376612838e+00 2.00 8.002645391e-01 4.203404982e+00 8.261580803e+00 2.02 3.099144144e-01 3.519604427e+00 7.223067601e+00 2.04 -1.374581978e-01 2.884682602e+00 6.256692250e+00 2.06 -5.447541829e-01 2.295767743e+00 5.358240084e+00 2.08 -9.146983619e-01 1.750105503e+00 4.523668739e+00 2.10 -1.249850557e+00 1.245064940e+00 3.749117122e+00 2.12 -1.552614947e+00 7.781427359e-01 3.030911752e+00 2.14 -1.825248912e+00 3.469657817e-01 2.365570660e+00 2.16 -2.069871407e+00 -5.070772457e-02 1.749805085e+00 2.18 -2.288470868e+00 -4.169884942e-01 1.180519208e+00 2.20 -2.482912695e+00 -7.538575271e-01 6.548081502e-01 2.22 -2.654946323e+00 -1.063168505e+00 1.699544694e-01 2.24 -2.806211909e+00 -1.346651043e+00 -2.765766294e-01 2.26 -2.938246643e+00 -1.605914663e+00 -6.871431625e-01 2.28 -3.052490724e+00 -1.842456968e+00 -1.063938520e+00 2.30 -3.150292999e+00 -2.057685647e+00 -1.409024373e+00 2.32 -3.232916290e+00 -2.252931504e+00 -1.724350104e+00 2.34 -3.301542431e+00 -2.429452634e+00 -2.011758964e+00 2.36 -3.357277020e+00 -2.588438131e+00 -2.272993519e+00 2.38 -3.401153912e+00 -2.731011611e+00 -2.509700821e+00 2.40 -3.434139458e+00 -2.858234564e+00 -2.723437326e+00 2.42 -3.457136509e+00 -2.971109538e+00 -2.915673556e+00 2.44 -3.470988193e+00 -3.070583170e+00 -3.087798540e+00 2.46 -3.476481485e+00 -3.157549076e+00 -3.241124024e+00 2.48 -3.474350568e+00 -3.232850578e+00 -3.376888475e+00 2.50 -3.465280018e+00 -3.297283321e+00 -3.496260887e+00 2.52 -3.449907791e+00 -3.351597742e+00 -3.600344387e+00 2.54 -3.428828059e+00 -3.396501430e+00 -3.690179674e+00 2.56 -3.402593870e+00 -3.432661360e+00 -3.766748272e+00 2.58 -3.371719664e+00 -3.460706021e+00 -3.830975630e+00 2.60 -3.336683645e+00 -3.481227437e+00 -3.883734065e+00 2.62 -3.297930017e+00 -3.494783089e+00 -3.925845550e+00 2.64 -3.255871087e+00 -3.501897739e+00 -3.958084367e+00 2.66 -3.210889253e+00 -3.503065162e+00 -3.981179633e+00 2.68 -3.163338876e+00 -3.498749798e+00 -3.995817686e+00 2.70 -3.113548039e+00 -3.489388310e+00 -4.002644358e+00 2.72 -3.061820208e+00 -3.475391076e+00 -4.002267133e+00 2.74 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-3.273649993e+00 3.10 -1.979010838e+00 -2.723231767e+00 -3.213412719e+00 3.12 -1.925583641e+00 -2.672629110e+00 -3.152581988e+00 3.14 -1.873012086e+00 -2.621906619e+00 -3.091305109e+00 3.16 -1.821328869e+00 -2.571153110e+00 -3.029718480e+00 3.18 -1.770561904e+00 -2.520450453e+00 -2.967948236e+00 3.20 -1.720734693e+00 -2.469873993e+00 -2.906110845e+00 3.22 -1.671866669e+00 -2.419492940e+00 -2.844313690e+00 3.24 -1.623973517e+00 -2.369370744e+00 -2.782655602e+00 3.26 -1.577067483e+00 -2.319565445e+00 -2.721227385e+00 3.28 -1.531200256e+00 -2.270130007e+00 -2.660112291e+00 3.30 -1.486976421e+00 -2.221112633e+00 -2.599386489e+00 3.32 -1.446091099e+00 -2.172557062e+00 -2.539119494e+00 3.34 -1.411288356e+00 -2.124502855e+00 -2.479374582e+00 3.36 -1.386027212e+00 -2.076985653e+00 -2.420209179e+00 3.38 -1.373722948e+00 -2.030037435e+00 -2.361675227e+00 3.40 -1.376438402e+00 -1.983686754e+00 -2.303819534e+00 3.42 -1.393014754e+00 -1.937958960e+00 -2.246684103e+00 3.44 -1.416385166e+00 -1.892876414e+00 -2.190306441e+00 3.46 -1.428517844e+00 -1.848458685e+00 -2.134719853e+00 3.48 -1.401916342e+00 -1.804733646e+00 -2.079953719e+00 3.50 -1.367458363e+00 -1.761832584e+00 -2.026033759e+00 3.52 -1.333778839e+00 -1.720066129e+00 -1.972982273e+00 3.54 -1.300870866e+00 -1.679913546e+00 -1.920818382e+00 3.56 -1.268726666e+00 -1.641975965e+00 -1.869558240e+00 3.58 -1.237336843e+00 -1.606871954e+00 -1.819215248e+00 3.60 -1.206579570e+00 -1.575045169e+00 -1.769800245e+00 3.62 -1.175828687e+00 -1.546459896e+00 -1.721321696e+00 3.64 -1.143825643e+00 -1.520173324e+00 -1.673785861e+00 3.66 -1.108578966e+00 -1.493771769e+00 -1.627196962e+00 3.68 -1.066935861e+00 -1.462573430e+00 -1.581557335e+00 3.70 -1.013686782e+00 -1.426557467e+00 -1.536867576e+00 3.72 -9.404174181e-01 -1.391254375e+00 -1.493126676e+00 3.74 -8.354637157e-01 -1.356667509e+00 -1.450332150e+00 3.76 -6.895137696e-01 -1.322793065e+00 -1.408480157e+00 3.78 -5.180489565e-01 -1.289626433e+00 -1.367565614e+00 3.80 -4.034518415e-01 -1.257162267e+00 -1.327582299e+00 3.82 -3.929075368e-01 -1.225394552e+00 -1.288522957e+00 3.84 -3.834699814e-01 -1.194316667e+00 -1.250379386e+00 3.86 -3.742579183e-01 -1.163921441e+00 -1.213142529e+00 3.88 -3.652663379e-01 -1.134201206e+00 -1.176802558e+00 3.90 -3.564903132e-01 -1.105147851e+00 -1.141348946e+00 3.92 -3.479250003e-01 -1.076752869e+00 -1.106770540e+00 3.94 -3.395656394e-01 -1.049007398e+00 -1.073055634e+00 3.96 -3.314075549e-01 -1.021902267e+00 -1.040192025e+00 3.98 -3.234461557e-01 -9.954280329e-01 -1.008167075e+00 4.00 -3.156767634e-01 -9.695748075e-01 -9.769677680e-01 4.02 -3.080510225e-01 -9.442804345e-01 -9.465836083e-01 4.04 -3.002891350e-01 -9.192140581e-01 -9.170380720e-01 4.06 -2.918180181e-01 -8.937125845e-01 -8.884336045e-01 4.08 -2.818057189e-01 -8.667686133e-01 -8.608860345e-01 4.10 -2.691904813e-01 -8.368474482e-01 -8.341769978e-01 4.12 -2.527000449e-01 -8.014072200e-01 -8.069172036e-01 4.14 -2.308692576e-01 -7.560339501e-01 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