# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSCuS3 # 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 6.116678902e+02 nan nan 0.92 5.513650134e+02 nan nan 0.94 4.959234998e+02 nan nan 0.96 4.454331858e+02 nan nan 0.98 3.997869586e+02 4.883069693e+02 nan 1.00 3.587517658e+02 4.478130452e+02 nan 1.02 3.220197309e+02 4.106331864e+02 7.122307116e+02 1.04 2.892444044e+02 3.765903589e+02 6.553611156e+02 1.06 2.600543013e+02 3.454548090e+02 6.031876975e+02 1.08 2.336121285e+02 3.157345978e+02 5.534553249e+02 1.10 2.095204484e+02 2.870693893e+02 5.056070054e+02 1.12 1.876941217e+02 2.598780571e+02 4.602552464e+02 1.14 1.680079568e+02 2.344132091e+02 4.177638085e+02 1.16 1.503143894e+02 2.108068223e+02 3.783161328e+02 1.18 1.344552148e+02 1.891029011e+02 3.419643119e+02 1.20 1.202698333e+02 1.692826660e+02 3.086668590e+02 1.22 1.076008910e+02 1.512838510e+02 2.783176422e+02 1.24 9.629798133e+01 1.350153557e+02 2.507678522e+02 1.26 8.621993083e+01 1.203682776e+02 2.258425387e+02 1.28 7.723605799e+01 1.072241083e+02 2.033528940e+02 1.30 6.922669787e+01 9.546073033e+01 1.831052349e+02 1.32 6.208321968e+01 8.495671620e+01 1.649074366e+02 1.34 5.570769659e+01 7.559432089e+01 1.485734072e+02 1.36 5.001235635e+01 6.726148355e+01 1.339260740e+02 1.38 4.491890008e+01 5.985307816e+01 1.207992425e+02 1.40 4.035775427e+01 5.327160694e+01 1.090386191e+02 1.42 3.626730019e+01 4.742748386e+01 9.850222045e+01 1.44 3.259311219e+01 4.223902225e+01 8.906033737e+01 1.46 2.928722626e+01 3.763221912e+01 8.059519265e+01 1.48 2.630745086e+01 3.354039999e+01 7.300038958e+01 1.50 2.361672800e+01 2.990377538e+01 6.618022812e+01 1.52 2.118254805e+01 2.666894943e+01 6.004894950e+01 1.54 1.897641869e+01 2.378840527e+01 5.452994632e+01 1.56 1.697338654e+01 2.121998946e+01 4.955497180e+01 1.58 1.515160942e+01 1.892640990e+01 4.506336980e+01 1.60 1.349197512e+01 1.687475473e+01 4.100133682e+01 1.62 1.197776361e+01 1.503604062e+01 3.732122822e+01 1.64 1.059434866e+01 1.338479298e+01 3.398091162e+01 1.66 9.328934696e+00 1.189865901e+01 3.094317192e+01 1.68 8.170327325e+00 1.055805539e+01 2.817516952e+01 1.70 7.108725325e+00 9.345848551e+00 2.564794807e+01 1.72 6.135477245e+00 8.247066390e+00 2.333599026e+01 1.74 5.242875400e+00 7.248640316e+00 2.121681957e+01 1.76 4.424044545e+00 6.339174440e+00 1.927064347e+01 1.78 3.672850528e+00 5.508741434e+00 1.748003570e+01 1.80 2.983811562e+00 4.748701093e+00 1.582965412e+01 1.82 2.351979195e+00 4.051537555e+00 1.430599036e+01 1.84 1.772828063e+00 3.410717456e+00 1.289714859e+01 1.86 1.242213261e+00 2.820565208e+00 1.159265036e+01 1.88 7.563630464e-01 2.276153285e+00 1.038326232e+01 1.90 3.118430556e-01 1.773206159e+00 9.260844894e+00 1.92 -9.447749336e-02 1.308016051e+00 8.218219056e+00 1.94 -4.654560223e-01 8.773691900e-01 7.249049242e+00 1.96 -8.037035860e-01 4.784814261e-01 6.347740687e+00 1.98 -1.111609027e+00 1.089418746e-01 5.509349120e+00 2.00 -1.391360561e+00 -2.333366884e-01 4.729500928e+00 2.02 -1.644965073e+00 -5.501721071e-01 4.004306594e+00 2.04 -1.874265406e+00 -8.431717800e-01 3.330267818e+00 2.06 -2.080955830e+00 -1.113779273e+00 2.704205587e+00 2.08 -2.266597424e+00 -1.363289938e+00 2.123230249e+00 2.10 -2.432643513e+00 -1.592896994e+00 1.584666659e+00 2.12 -2.580458955e+00 -1.803731978e+00 1.085989771e+00 2.14 -2.711326036e+00 -1.996870163e+00 6.248130125e-01 2.16 -2.826449100e+00 -2.173333164e+00 1.988810618e-01 2.18 -2.926958934e+00 -2.334091416e+00 -1.939369974e-01 2.20 -3.013916920e+00 -2.480066552e+00 -5.556541991e-01 2.22 -3.088318974e+00 -2.612133674e+00 -8.881718896e-01 2.24 -3.151099264e+00 -2.731123522e+00 -1.193285605e+00 2.26 -3.203133744e+00 -2.837824547e+00 -1.472690670e+00 2.28 -3.245243483e+00 -2.932984892e+00 -1.727987503e+00 2.30 -3.278197829e+00 -3.017314285e+00 -1.960686660e+00 2.32 -3.302717386e+00 -3.091485851e+00 -2.172213623e+00 2.34 -3.319476849e+00 -3.156137833e+00 -2.363913345e+00 2.36 -3.329107662e+00 -3.211875249e+00 -2.537054561e+00 2.38 -3.332200580e+00 -3.259271466e+00 -2.692833888e+00 2.40 -3.329311525e+00 -3.298869705e+00 -2.832379696e+00 2.42 -3.320975811e+00 -3.331184482e+00 -2.956755805e+00 2.44 -3.307710216e+00 -3.356702979e+00 -3.066964969e+00 2.46 -3.289997457e+00 -3.375886355e+00 -3.163952190e+00 2.48 -3.268241452e+00 -3.389171000e+00 -3.248607859e+00 2.50 -3.242670210e+00 -3.396969730e+00 -3.321770733e+00 2.52 -3.213570959e+00 -3.399672929e+00 -3.384230750e+00 2.54 -3.181454051e+00 -3.397649634e+00 -3.436731708e+00 2.56 -3.146636587e+00 -3.391248581e+00 -3.479973791e+00 2.58 -3.109413626e+00 -3.380799194e+00 -3.514615967e+00 2.60 -3.070059524e+00 -3.366612530e+00 -3.541278264e+00 2.62 -3.028829198e+00 -3.348982188e+00 -3.560543913e+00 2.64 -2.985959316e+00 -3.328185165e+00 -3.572961384e+00 2.66 -2.941669416e+00 -3.304482684e+00 -3.579046321e+00 2.68 -2.896162973e+00 -3.278120972e+00 -3.579283356e+00 2.70 -2.849628387e+00 -3.249332016e+00 -3.574127838e+00 2.72 -2.802239925e+00 -3.218334271e+00 -3.564007469e+00 2.74 -2.754158610e+00 -3.185333342e+00 -3.549323846e+00 2.76 -2.705545061e+00 -3.150522632e+00 -3.530453923e+00 2.78 -2.656664849e+00 -3.114083964e+00 -3.507751396e+00 2.80 -2.607957578e+00 -3.076188167e+00 -3.481548006e+00 2.82 -2.559966204e+00 -3.036995638e+00 -3.452154781e+00 2.84 -2.513128150e+00 -2.996656883e+00 -3.419863205e+00 2.86 -2.467320967e+00 -2.955313019e+00 -3.384946319e+00 2.88 -2.421038895e+00 -2.913096268e+00 -3.347659774e+00 2.90 -2.371973885e+00 -2.870130416e+00 -3.308242813e+00 2.92 -2.322849681e+00 -2.826532766e+00 -3.266919211e+00 2.94 -2.274079140e+00 -2.782449262e+00 -3.223898156e+00 2.96 -2.225723091e+00 -2.738107782e+00 -3.179375083e+00 2.98 -2.177836444e+00 -2.693806834e+00 -3.133532467e+00 3.00 -2.130468594e+00 -2.649853916e+00 -3.086540566e+00 3.02 -2.083663792e+00 -2.606420847e+00 -3.038558126e+00 3.04 -2.037461503e+00 -2.563265547e+00 -2.989733052e+00 3.06 -1.991896738e+00 -2.519265447e+00 -2.940203031e+00 3.08 -1.947000365e+00 -2.473828169e+00 -2.890096132e+00 3.10 -1.902799400e+00 -2.428488312e+00 -2.839531365e+00 3.12 -1.859317290e+00 -2.383317771e+00 -2.788619216e+00 3.14 -1.816574162e+00 -2.338368184e+00 -2.737462145e+00 3.16 -1.774587071e+00 -2.293687099e+00 -2.686155061e+00 3.18 -1.733370229e+00 -2.249318208e+00 -2.634785773e+00 3.20 -1.692935213e+00 -2.205301559e+00 -2.583435409e+00 3.22 -1.653291169e+00 -2.161673773e+00 -2.532178818e+00 3.24 -1.614444999e+00 -2.118468239e+00 -2.481084945e+00 3.26 -1.576401536e+00 -2.075715301e+00 -2.430217193e+00 3.28 -1.539163709e+00 -2.033442441e+00 -2.379633753e+00 3.30 -1.502732701e+00 -1.991674445e+00 -2.329387925e+00 3.32 -1.467108084e+00 -1.950433569e+00 -2.279528419e+00 3.34 -1.432287966e+00 -1.909739688e+00 -2.230099637e+00 3.36 -1.398269109e+00 -1.869610443e+00 -2.181141983e+00 3.38 -1.365047049e+00 -1.830061382e+00 -2.132706835e+00 3.40 -1.332616210e+00 -1.791106084e+00 -2.084926990e+00 3.42 -1.300970003e+00 -1.752756290e+00 -2.038041955e+00 3.44 -1.270100926e+00 -1.715022017e+00 -1.992365388e+00 3.46 -1.240000650e+00 -1.677911671e+00 -1.948204916e+00 3.48 -1.210660108e+00 -1.641432152e+00 -1.905704494e+00 3.50 -1.182069567e+00 -1.605588953e+00 -1.864593076e+00 3.52 -1.154218708e+00 -1.570386256e+00 -1.823851710e+00 3.54 -1.127096687e+00 -1.535827023e+00 -1.781408278e+00 3.56 -1.100692204e+00 -1.501913078e+00 -1.738389796e+00 3.58 -1.074993559e+00 -1.468645189e+00 -1.696085908e+00 3.60 -1.049988706e+00 -1.436023145e+00 -1.654504629e+00 3.62 -1.025665304e+00 -1.404045823e+00 -1.613652305e+00 3.64 -1.002010765e+00 -1.372711263e+00 -1.573533740e+00 3.66 -9.790122974e-01 -1.342016726e+00 -1.534152297e+00 3.68 -9.566569449e-01 -1.311958757e+00 -1.495510010e+00 3.70 -9.349316250e-01 -1.282533243e+00 -1.457607679e+00 3.72 -9.138231628e-01 -1.253735466e+00 -1.420444963e+00 3.74 -8.933183228e-01 -1.225560151e+00 -1.384020466e+00 3.76 -8.734038380e-01 -1.198001519e+00 -1.348331823e+00 3.78 -8.540664368e-01 -1.171053328e+00 -1.313375770e+00 3.80 -8.352928675e-01 -1.144708919e+00 -1.279148225e+00 3.82 -8.170699212e-01 -1.118961252e+00 -1.245644349e+00 3.84 -7.993844515e-01 -1.093802947e+00 -1.212858614e+00 3.86 -7.822233945e-01 -1.069226316e+00 -1.180784861e+00 3.88 -7.655739973e-01 -1.045223400e+00 -1.149416359e+00 3.90 -7.494691803e-01 -1.021785998e+00 -1.118745857e+00 3.92 -7.341800803e-01 -9.989056961e-01 -1.088765631e+00 3.94 -7.202909694e-01 -9.765738950e-01 -1.059467536e+00 3.96 -7.086576588e-01 -9.547818367e-01 -1.030843044e+00 3.98 -7.002980174e-01 -9.335206276e-01 -1.002883290e+00 4.00 -6.961570997e-01 -9.127812612e-01 -9.755791063e-01 4.02 -6.966628924e-01 -8.925546391e-01 -9.489210611e-01 4.04 -7.009619903e-01 -8.728315906e-01 -9.228994908e-01 4.06 -7.057055212e-01 -8.536028909e-01 -8.975045317e-01 4.08 -7.032760983e-01 -8.348592785e-01 -8.727261492e-01 4.10 -6.908089252e-01 -8.165914704e-01 -8.485541651e-01 4.12 -6.785189478e-01 -7.987901773e-01 -8.249782830e-01 4.14 -6.665704826e-01 -7.814461170e-01 -8.019881123e-01 4.16 -6.549545412e-01 -7.645500274e-01 -7.795731898e-01 4.18 -6.436622831e-01 -7.480926777e-01 -7.577230005e-01 4.20 -6.326850186e-01 -7.320648795e-01 -7.364269966e-01 4.22 -6.220142115e-01 -7.164574969e-01 -7.156746153e-01 4.24 -6.116414810e-01 -7.012614553e-01 -6.954552947e-01 4.26 -6.015526717e-01 -6.864677500e-01 -6.757584894e-01 4.28 -5.916317094e-01 -6.720674541e-01 -6.565736844e-01 4.30 -5.815305569e-01 -6.580517250e-01 -6.378904077e-01 4.32 -5.705903939e-01 -6.444118116e-01 -6.196982425e-01 4.34 -5.575772219e-01 -6.311390592e-01 -6.019868377e-01 4.36 -5.400264829e-01 -6.182249155e-01 -5.847459183e-01 4.38 -5.130652836e-01 -6.056609348e-01 -5.679652942e-01 4.40 -4.679278793e-01 -5.934387826e-01 -5.516348690e-01 4.42 -3.915257726e-01 -5.815502392e-01 -5.357446467e-01 4.44 -2.723611971e-01 -5.699872030e-01 -5.202847396e-01 4.46 -1.366604027e-01 -5.587416937e-01 -5.052453736e-01 4.48 -1.043751975e-01 -5.478058544e-01 -4.906168945e-01 4.50 -1.012351869e-01 -5.371719540e-01 -4.763897724e-01 4.52 -9.818844421e-02 -5.268323893e-01 -4.625546065e-01 4.54 -9.523227016e-02 -5.167796861e-01 -4.491021290e-01 4.56 -9.236403929e-02 -5.070065007e-01 -4.360232083e-01 4.58 -8.958119832e-02 -4.975056209e-01 -4.233088523e-01 4.60 -8.688126434e-02 -4.882699665e-01 -4.109502107e-01 4.62 -8.426182319e-02 -4.792925899e-01 -3.989385774e-01 4.64 -8.172052773e-02 -4.705666765e-01 -3.872653921e-01 4.66 -7.925509621e-02 -4.620855445e-01 -3.759222421e-01 4.68 -7.686331066e-02 -4.538426450e-01 -3.649008630e-01 4.70 -7.454301523e-02 -4.458315614e-01 -3.541931399e-01 4.72 -7.229211468e-02 -4.380460091e-01 -3.437911078e-01 4.74 -7.010857281e-02 -4.304798350e-01 -3.336869522e-01 4.76 -6.798877532e-02 -4.231246738e-01 -3.238739064e-01 4.78 -6.589817197e-02 -4.159277509e-01 -3.143652503e-01 4.80 -6.373446802e-02 -4.087356741e-01 -3.052298200e-01 4.82 -6.133271237e-02 -4.012775254e-01 -2.965916809e-01 4.84 -5.847660728e-02 -3.930934258e-01 -2.885549523e-01 4.86 -5.490987084e-02 -3.833340954e-01 -2.809842468e-01 4.88 -5.034950374e-02 -3.703634237e-01 -2.730619801e-01 4.90 -4.450594897e-02 -3.511377330e-01 -2.625800059e-01 4.92 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