# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wang-G-Xu-Y-Qian-P-Su-Y--Au-Rh # implementation = 2021--Wang-G--Au-Rh--LAMMPS--ipr1 # composition = Au3Rh # 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 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 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 9.828698620e+02 nan nan 1.12 9.222329088e+02 nan nan 1.14 8.663346648e+02 nan nan 1.16 8.145493485e+02 nan nan 1.18 7.663532703e+02 nan nan 1.20 7.213054750e+02 9.912781824e+02 nan 1.22 6.790228354e+02 9.372461568e+02 1.019447382e+03 1.24 6.391845627e+02 8.863850971e+02 9.641423280e+02 1.26 6.015216465e+02 8.383584277e+02 9.124753991e+02 1.28 5.657827349e+02 7.928832169e+02 8.640279796e+02 1.30 5.317568881e+02 7.497391964e+02 8.184592524e+02 1.32 4.992852330e+02 7.087447709e+02 7.754666797e+02 1.34 4.682585496e+02 6.697364682e+02 7.347924854e+02 1.36 4.385869230e+02 6.325736484e+02 6.962133346e+02 1.38 4.102079687e+02 5.971341986e+02 6.595279120e+02 1.40 3.830638934e+02 5.632927823e+02 6.245540134e+02 1.42 3.571094963e+02 5.309422284e+02 5.911499137e+02 1.44 3.323098319e+02 4.999940824e+02 5.592122849e+02 1.46 3.086314996e+02 4.703630944e+02 5.286496836e+02 1.48 2.860509286e+02 4.419690619e+02 4.993789902e+02 1.50 2.645442773e+02 4.147510746e+02 4.713352079e+02 1.52 2.440871648e+02 3.886720313e+02 4.444589771e+02 1.54 2.245455808e+02 3.636967959e+02 4.186956962e+02 1.56 2.054751924e+02 3.397964477e+02 3.939978284e+02 1.58 1.873431420e+02 3.169506341e+02 3.703228773e+02 1.60 1.701628712e+02 2.951425860e+02 3.476286933e+02 1.62 1.539488081e+02 2.743629152e+02 3.258789314e+02 1.64 1.387084945e+02 2.546036124e+02 3.050392548e+02 1.66 1.244452444e+02 2.358474011e+02 2.850835070e+02 1.68 1.111605455e+02 2.178927436e+02 2.659810328e+02 1.70 9.885386537e+01 2.005585944e+02 2.477070824e+02 1.72 8.752412045e+01 1.841337618e+02 2.302120546e+02 1.74 7.716928163e+01 1.686631596e+02 2.131103723e+02 1.76 6.778440076e+01 1.541387003e+02 1.966010571e+02 1.78 5.936232258e+01 1.405141039e+02 1.808193673e+02 1.80 5.189481317e+01 1.277486036e+02 1.657745714e+02 1.82 4.532397821e+01 1.158060753e+02 1.514740319e+02 1.84 3.954565832e+01 1.046532768e+02 1.379227592e+02 1.86 3.446198109e+01 9.426142252e+01 1.251275662e+02 1.88 2.998694682e+01 8.460572520e+01 1.130922157e+02 1.90 2.604502072e+01 7.566395241e+01 1.018166056e+02 1.92 2.256826448e+01 6.741375513e+01 9.130260243e+01 1.94 1.949607960e+01 5.983404034e+01 8.155115213e+01 1.96 1.677541403e+01 5.290718458e+01 7.256269035e+01 1.98 1.435941478e+01 4.661772833e+01 6.433830131e+01 2.00 1.220904832e+01 4.094858499e+01 5.688105653e+01 2.02 1.029253766e+01 3.587724343e+01 5.018046406e+01 2.04 8.581928450e+00 3.134982551e+01 4.417204512e+01 2.06 7.054396950e+00 2.730708598e+01 3.878581407e+01 2.08 5.691224328e+00 2.369727064e+01 3.396085863e+01 2.10 4.475978906e+00 2.047541405e+01 2.964182270e+01 2.12 3.394183834e+00 1.760246957e+01 2.577770681e+01 2.14 2.433127051e+00 1.504190563e+01 2.232449393e+01 2.16 1.579823149e+00 1.276154882e+01 1.924315810e+01 2.18 8.230916961e-01 1.073381404e+01 1.649878391e+01 2.20 1.529274919e-01 8.933981969e+00 1.405829139e+01 2.22 -4.399542029e-01 7.339540476e+00 1.189131538e+01 2.24 -9.640109154e-01 5.929450130e+00 9.970885421e+00 2.26 -1.426901628e+00 4.685061559e+00 8.272543156e+00 2.28 -1.835507682e+00 3.589248436e+00 6.774382940e+00 2.30 -2.195942658e+00 2.625838878e+00 5.455130456e+00 2.32 -2.512525413e+00 1.779921215e+00 4.294404702e+00 2.34 -2.787978060e+00 1.037588078e+00 3.274340676e+00 2.36 -3.026137052e+00 3.857773965e-01 2.378003416e+00 2.38 -3.231271052e+00 -1.874844197e-01 1.589497186e+00 2.40 -3.406308199e+00 -6.929292230e-01 8.942778643e-01 2.42 -3.554207261e+00 -1.140525975e+00 2.789704403e-01 2.44 -3.677749339e+00 -1.538741639e+00 -2.674390368e-01 2.46 -3.779172800e+00 -1.893952110e+00 -7.535330033e-01 2.48 -3.861039596e+00 -2.211362909e+00 -1.186580190e+00 2.50 -3.926775901e+00 -2.495545061e+00 -1.573117666e+00 2.52 -3.978827849e+00 -2.749824706e+00 -1.918768905e+00 2.54 -4.016602994e+00 -2.975744201e+00 -2.228218164e+00 2.56 -4.040291061e+00 -3.174873831e+00 -2.505536565e+00 2.58 -4.052214264e+00 -3.349797724e+00 -2.754579413e+00 2.60 -4.053580831e+00 -3.502510271e+00 -2.978059070e+00 2.62 -4.044702850e+00 -3.634358633e+00 -3.177852970e+00 2.64 -4.026195820e+00 -3.746751071e+00 -3.355605649e+00 2.66 -3.999523893e+00 -3.841031298e+00 -3.512510899e+00 2.68 -3.966036199e+00 -3.918598427e+00 -3.649586209e+00 2.70 -3.926633637e+00 -3.981208294e+00 -3.767428433e+00 2.72 -3.882109105e+00 -4.031270585e+00 -3.866103191e+00 2.74 -3.832911219e+00 -4.070974060e+00 -3.946754731e+00 2.76 -3.779478318e+00 -4.100312025e+00 -4.011933838e+00 2.78 -3.722530238e+00 -4.118415883e+00 -4.063647397e+00 2.80 -3.662774818e+00 -4.126221142e+00 -4.103912707e+00 2.82 -3.600785703e+00 -4.125391019e+00 -4.134610012e+00 2.84 -3.537076241e+00 -4.116690010e+00 -4.155731681e+00 2.86 -3.472100724e+00 -4.100273304e+00 -4.167041275e+00 2.88 -3.406253662e+00 -4.076945224e+00 -4.169662091e+00 2.90 -3.339878155e+00 -4.047864891e+00 -4.164651368e+00 2.92 -3.273293754e+00 -4.013645560e+00 -4.152575532e+00 2.94 -3.206855905e+00 -3.974725090e+00 -4.133899994e+00 2.96 -3.141019038e+00 -3.931697666e+00 -4.109289910e+00 2.98 -3.076192996e+00 -3.884929642e+00 -4.079514326e+00 3.00 -3.012206271e+00 -3.834652196e+00 -4.045105480e+00 3.02 -2.948274937e+00 -3.781283646e+00 -4.006532819e+00 3.04 -2.883975375e+00 -3.725323802e+00 -3.964341202e+00 3.06 -2.819477705e+00 -3.667158034e+00 -3.918887969e+00 3.08 -2.755001094e+00 -3.607086872e+00 -3.870337118e+00 3.10 -2.690763825e+00 -3.545341768e+00 -3.818978459e+00 3.12 -2.626845954e+00 -3.482183914e+00 -3.765244958e+00 3.14 -2.563219170e+00 -3.418039582e+00 -3.709485748e+00 3.16 -2.499985494e+00 -3.353343557e+00 -3.651941679e+00 3.18 -2.437195388e+00 -3.288364586e+00 -3.592742538e+00 3.20 -2.374763455e+00 -3.223373997e+00 -3.531922447e+00 3.22 -2.312725429e+00 -3.158795345e+00 -3.469674749e+00 3.24 -2.251401170e+00 -3.095028975e+00 -3.406631450e+00 3.26 -2.191122490e+00 -3.032077174e+00 -3.343437476e+00 3.28 -2.131990529e+00 -2.969486104e+00 -3.280285088e+00 3.30 -2.074051614e+00 -2.906975213e+00 -3.217260303e+00 3.32 -2.017485563e+00 -2.844756738e+00 -3.154713896e+00 3.34 -1.962479372e+00 -2.783116463e+00 -3.092925287e+00 3.36 -1.909028839e+00 -2.722131057e+00 -3.031681305e+00 3.38 -1.856886458e+00 -2.661820726e+00 -2.970475864e+00 3.40 -1.805858389e+00 -2.602210340e+00 -2.909192737e+00 3.42 -1.756025024e+00 -2.543331430e+00 -2.848133590e+00 3.44 -1.707561706e+00 -2.485222440e+00 -2.787503852e+00 3.46 -1.660514843e+00 -2.427927354e+00 -2.727324787e+00 3.48 -1.614863500e+00 -2.371493128e+00 -2.667605794e+00 3.50 -1.570574846e+00 -2.315965401e+00 -2.608355988e+00 3.52 -1.527600874e+00 -2.261382592e+00 -2.549576216e+00 3.54 -1.485871152e+00 -2.207769548e+00 -2.491243049e+00 3.56 -1.445288767e+00 -2.155139078e+00 -2.433294077e+00 3.58 -1.405754464e+00 -2.103527877e+00 -2.375662601e+00 3.60 -1.367244839e+00 -2.053077453e+00 -2.318422743e+00 3.62 -1.329852233e+00 -2.004031601e+00 -2.261889051e+00 3.64 -1.293651412e+00 -1.956514791e+00 -2.206384798e+00 3.66 -1.258583125e+00 -1.910355195e+00 -2.152000482e+00 3.68 -1.224524695e+00 -1.865201153e+00 -2.098710311e+00 3.70 -1.191402018e+00 -1.820754632e+00 -2.046596809e+00 3.72 -1.159177914e+00 -1.776856743e+00 -1.995827263e+00 3.74 -1.127809605e+00 -1.733477161e+00 -1.946509659e+00 3.76 -1.097238998e+00 -1.690807901e+00 -1.898583423e+00 3.78 -1.067382545e+00 -1.649234926e+00 -1.851853237e+00 3.80 -1.038130751e+00 -1.609003262e+00 -1.806206139e+00 3.82 -1.009398983e+00 -1.569989226e+00 -1.761708675e+00 3.84 -9.812782029e-01 -1.531911010e+00 -1.718487460e+00 3.86 -9.541465957e-01 -1.494613507e+00 -1.676585730e+00 3.88 -9.283991719e-01 -1.458070678e+00 -1.635986187e+00 3.90 -9.039887639e-01 -1.422267521e+00 -1.596663247e+00 3.92 -8.803980693e-01 -1.387189453e+00 -1.558585477e+00 3.94 -8.570657127e-01 -1.352822314e+00 -1.521715586e+00 3.96 -8.338383932e-01 -1.319152377e+00 -1.486010340e+00 3.98 -8.109299258e-01 -1.286166343e+00 -1.451420211e+00 4.00 -7.886170923e-01 -1.253851398e+00 -1.417888440e+00 4.02 -7.669899266e-01 -1.222195445e+00 -1.385349027e+00 4.04 -7.460169095e-01 -1.191187711e+00 -1.353722753e+00 4.06 -7.256405840e-01 -1.160819988e+00 -1.322910323e+00 4.08 -7.058109065e-01 -1.131088969e+00 -1.292782889e+00 4.10 -6.864949513e-01 -1.102000183e+00 -1.263177610e+00 4.12 -6.676683895e-01 -1.073573606e+00 -1.233924361e+00 4.14 -6.493090891e-01 -1.045849078e+00 -1.204943326e+00 4.16 -6.313971912e-01 -1.018885256e+00 -1.176369240e+00 4.18 -6.139155249e-01 -9.927411728e-01 -1.148488333e+00 4.20 -5.968497076e-01 -9.674406063e-01 -1.121455718e+00 4.22 -5.801868214e-01 -9.429482549e-01 -1.095167491e+00 4.24 -5.639144887e-01 -9.191984501e-01 -1.069414265e+00 4.26 -5.480207774e-01 -8.961457508e-01 -1.044083978e+00 4.28 -5.324942345e-01 -8.737368556e-01 -1.019212902e+00 4.30 -5.173238163e-01 -8.518385674e-01 -9.948879214e-01 4.32 -5.024989087e-01 -8.302669991e-01 -9.712058578e-01 4.34 -4.880092538e-01 -8.089351678e-01 -9.482161595e-01 4.36 -4.738450094e-01 -7.878772066e-01 -9.258441151e-01 4.38 -4.599965990e-01 -7.671507824e-01 -9.038634111e-01 4.40 -4.464548132e-01 -7.467996920e-01 -8.820016372e-01 4.42 -4.332106914e-01 -7.269470748e-01 -8.601340974e-01 4.44 -4.202555408e-01 -7.077492688e-01 -8.383616903e-01 4.46 -4.075809065e-01 -6.892518684e-01 -8.168902248e-01 4.48 -3.951785196e-01 -6.713672273e-01 -7.958500976e-01 4.50 -3.830403651e-01 -6.539652386e-01 -7.752564800e-01 4.52 -3.711586922e-01 -6.369684998e-01 -7.551062411e-01 4.54 -3.595255528e-01 -6.203587225e-01 -7.353965435e-01 4.56 -3.481347232e-01 -6.041247286e-01 -7.161237124e-01 4.58 -3.369766959e-01 -5.882556170e-01 -6.972840037e-01 4.60 -3.260462942e-01 -5.727407634e-01 -6.788738531e-01 4.62 -3.153479748e-01 -5.575698243e-01 -6.608897866e-01 4.64 -3.048852622e-01 -5.427326923e-01 -6.433282329e-01 4.66 -2.946653876e-01 -5.282195300e-01 -6.261853864e-01 4.68 -2.846955587e-01 -5.140207180e-01 -6.094571311e-01 4.70 -2.749785203e-01 -5.001268824e-01 -5.931389231e-01 4.72 -2.655158746e-01 -4.865288376e-01 -5.772257435e-01 4.74 -2.563081900e-01 -4.732176377e-01 -5.617120538e-01 4.76 -2.473549348e-01 -4.601845124e-01 -5.465917757e-01 4.78 -2.386542442e-01 -4.474208709e-01 -5.318583048e-01 4.80 -2.302032206e-01 -4.349184173e-01 -5.175044737e-01 4.82 -2.219983943e-01 -4.226688440e-01 -5.035225908e-01 4.84 -2.140361085e-01 -4.106645603e-01 -4.899044163e-01 4.86 -2.063116712e-01 -3.988971428e-01 -4.766411302e-01 4.88 -1.988197810e-01 -3.873597062e-01 -4.637232468e-01 4.90 -1.915546630e-01 -3.760495353e-01 -4.511404041e-01 4.92 -1.845105119e-01 -3.649639221e-01 -4.388810859e-01 4.94 -1.776819757e-01 -3.541020184e-01 -4.269319372e-01 4.96 -1.710627689e-01 -3.434625669e-01 -4.152769425e-01 4.98 -1.646463498e-01 -3.330428506e-01 -4.038960193e-01 5.00 -1.584260363e-01 -3.228406959e-01 -3.927635873e-01 5.02 -1.523950833e-01 -3.128517409e-01 -3.818482185e-01 5.04 -1.465470513e-01 -3.030734473e-01 -3.711165553e-01 5.06 -1.408770214e-01 -2.935075671e-01 -3.605448010e-01 5.08 -1.353787411e-01 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-6.011917726e-02 -1.523437352e-01 -2.023039119e-01 5.46 -5.710940840e-02 -1.468984830e-01 -1.960247876e-01 5.48 -5.421212105e-02 -1.416262917e-01 -1.899246180e-01 5.50 -5.142354963e-02 -1.365237282e-01 -1.839986929e-01 5.52 -4.874067632e-02 -1.315874011e-01 -1.782426409e-01 5.54 -4.616159337e-02 -1.268129034e-01 -1.726513856e-01 5.56 -4.368531728e-02 -1.221957967e-01 -1.672196829e-01 5.58 -4.131146264e-02 -1.177316309e-01 -1.619421896e-01 5.60 -3.904012987e-02 -1.134159585e-01 -1.568135032e-01 5.62 -3.687178310e-02 -1.092443484e-01 -1.518281993e-01 5.64 -3.480711036e-02 -1.052123994e-01 -1.469815151e-01 5.66 -3.284684114e-02 -1.013154481e-01 -1.422693030e-01 5.68 -3.099149909e-02 -9.754405452e-02 -1.376863320e-01 5.70 -2.924103378e-02 -9.389538115e-02 -1.332274146e-01 5.72 -2.759426834e-02 -9.036896281e-02 -1.288874622e-01 5.74 -2.604807763e-02 -8.696375082e-02 -1.246615088e-01 5.76 -2.459919222e-02 -8.367820697e-02 -1.205447341e-01 5.78 -2.323827180e-02 -8.051038910e-02 -1.165324857e-01 5.80 -2.194744738e-02 -7.745802327e-02 -1.126202940e-01 5.82 -2.070493568e-02 -7.451857355e-02 -1.088009046e-01 5.84 -1.948851408e-02 -7.168926060e-02 -1.050678993e-01 5.86 -1.828373344e-02 -6.896720534e-02 -1.014210995e-01 5.88 -1.709686344e-02 -6.634945008e-02 -9.786000254e-02 5.90 -1.595628609e-02 -6.383298548e-02 -9.438379398e-02 5.92 -1.489736958e-02 -6.141678317e-02 -9.099142580e-02 5.94 -1.394206930e-02 -5.909674747e-02 -8.768167594e-02 5.96 -1.308993540e-02 -5.686588309e-02 -8.445321188e-02 5.98 -1.232349039e-02 -5.471792121e-02 -8.130463235e-02 6.00 -1.162059560e-02 -5.264721000e-02 -7.823451481e-02