# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--LAMMPS--ipr1 # composition = HW3 # 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 2023-09-27 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 2.412123349e+03 nan nan 0.82 2.143952508e+03 nan nan 0.84 1.908788420e+03 nan nan 0.86 1.702221938e+03 nan nan 0.88 1.520374108e+03 nan nan 0.90 1.359850970e+03 2.067954373e+03 2.381220008e+03 0.92 1.217893077e+03 1.858648036e+03 2.144495791e+03 0.94 1.092063351e+03 1.672741404e+03 1.933640424e+03 0.96 9.802687594e+02 1.507435036e+03 1.745534436e+03 0.98 8.807078877e+02 1.360272884e+03 1.577439524e+03 1.00 7.918580796e+02 1.228974804e+03 1.427055418e+03 1.02 7.125215201e+02 1.111609412e+03 1.292288554e+03 1.04 6.416299297e+02 1.006534866e+03 1.171325594e+03 1.06 5.781573525e+02 9.121982711e+02 1.062609830e+03 1.08 5.211310175e+02 8.271748323e+02 9.647513594e+02 1.10 4.697626918e+02 7.504542707e+02 8.765227561e+02 1.12 4.234387224e+02 6.812453189e+02 7.968665639e+02 1.14 3.816095797e+02 6.186687610e+02 7.248001754e+02 1.16 3.438267530e+02 5.619539926e+02 6.595231978e+02 1.18 3.096706215e+02 5.104637430e+02 6.004598769e+02 1.20 2.787516660e+02 4.636859381e+02 5.470540178e+02 1.22 2.509384846e+02 4.212135215e+02 4.986348497e+02 1.24 2.259661159e+02 3.826635451e+02 4.546072559e+02 1.26 2.035239923e+02 3.476833695e+02 4.144989869e+02 1.28 1.833258994e+02 3.159138939e+02 3.779193381e+02 1.30 1.651033087e+02 2.870016441e+02 3.444499134e+02 1.32 1.486419012e+02 2.607059325e+02 3.137320012e+02 1.34 1.337806328e+02 2.368753245e+02 2.854935845e+02 1.36 1.203637533e+02 2.152074874e+02 2.596195606e+02 1.38 1.082390166e+02 1.954553906e+02 2.360988641e+02 1.40 9.728486790e+01 1.774504137e+02 2.147508617e+02 1.42 8.739176832e+01 1.610660406e+02 1.953813644e+02 1.44 7.845562142e+01 1.461744584e+02 1.778052786e+02 1.46 7.038339187e+01 1.326346048e+02 1.618467909e+02 1.48 6.308380974e+01 1.203177763e+02 1.473424914e+02 1.50 5.647409904e+01 1.090959617e+02 1.341321280e+02 1.52 5.049077917e+01 9.885103209e+01 1.220731186e+02 1.54 4.508124237e+01 8.947791109e+01 1.110473113e+02 1.56 4.019848537e+01 8.088776134e+01 1.009761700e+02 1.58 3.578749172e+01 7.300505224e+01 9.179071498e+01 1.60 3.178893490e+01 6.577842413e+01 8.341705349e+01 1.62 2.815308935e+01 5.919174665e+01 7.579772605e+01 1.64 2.484049618e+01 5.323925948e+01 6.887900705e+01 1.66 2.183448215e+01 4.787767975e+01 6.258893110e+01 1.68 1.912301817e+01 4.305471979e+01 5.684924174e+01 1.70 1.667125515e+01 3.871682863e+01 5.158263823e+01 1.72 1.444624830e+01 3.481473831e+01 4.672473815e+01 1.74 1.241944768e+01 3.129876556e+01 4.222348201e+01 1.76 1.056797541e+01 2.811832580e+01 3.804081088e+01 1.78 8.876372416e+00 2.522268579e+01 3.415650569e+01 1.80 7.339617875e+00 2.256576270e+01 3.057000088e+01 1.82 5.956894528e+00 2.010882813e+01 2.727392765e+01 1.84 4.718621949e+00 1.782143764e+01 2.425711082e+01 1.86 3.612355145e+00 1.568334414e+01 2.150935510e+01 1.88 2.625115296e+00 1.368703907e+01 1.901185109e+01 1.90 1.743468723e+00 1.183712851e+01 1.674522261e+01 1.92 9.542553382e-01 1.013730087e+01 1.468993347e+01 1.94 2.455381456e-01 8.579748378e+00 1.282615943e+01 1.96 -3.940988657e-01 7.153602763e+00 1.113422949e+01 1.98 -9.752723745e-01 5.847632387e+00 9.596307431e+00 2.00 -1.507685886e+00 4.651787301e+00 8.195166377e+00 2.02 -1.999269027e+00 3.557243162e+00 6.914522445e+00 2.04 -2.455694918e+00 2.556616811e+00 5.739856659e+00 2.06 -2.880837107e+00 1.644347585e+00 4.657517868e+00 2.08 -3.276659493e+00 8.152198006e-01 3.655282351e+00 2.10 -3.643136443e+00 6.331079800e-02 2.722884985e+00 2.12 -3.978374983e+00 -6.174342944e-01 1.852286586e+00 2.14 -4.280747894e+00 -1.231310941e+00 1.038345546e+00 2.16 -4.551787738e+00 -1.780973308e+00 2.794383415e-01 2.18 -4.793282667e+00 -2.269717147e+00 -4.226511430e-01 2.20 -5.007067268e+00 -2.701599134e+00 -1.066110818e+00 2.22 -5.195446634e+00 -3.081402409e+00 -1.653570056e+00 2.24 -5.360907414e+00 -3.414495373e+00 -2.190760177e+00 2.26 -5.505219506e+00 -3.706187037e+00 -2.681711795e+00 2.28 -5.627355840e+00 -3.961888530e+00 -3.129222732e+00 2.30 -5.720193159e+00 -4.187269739e+00 -3.536003900e+00 2.32 -5.778018820e+00 -4.388181918e+00 -3.904754270e+00 2.34 -5.802351910e+00 -4.570298057e+00 -4.237815134e+00 2.36 -5.799123986e+00 -4.737611002e+00 -4.536671481e+00 2.38 -5.776451964e+00 -4.892999068e+00 -4.801429309e+00 2.40 -5.742523687e+00 -5.038495049e+00 -5.032494882e+00 2.42 -5.703539774e+00 -5.174507719e+00 -5.230780856e+00 2.44 -5.664223388e+00 -5.300514947e+00 -5.397678141e+00 2.46 -5.627685916e+00 -5.416611560e+00 -5.535036321e+00 2.48 -5.595155286e+00 -5.522018447e+00 -5.645134776e+00 2.50 -5.565803878e+00 -5.616025226e+00 -5.730655281e+00 2.52 -5.537084484e+00 -5.695224820e+00 -5.794657026e+00 2.54 -5.504452677e+00 -5.753623456e+00 -5.840539184e+00 2.56 -5.465534307e+00 -5.790196106e+00 -5.872016733e+00 2.58 -5.420111883e+00 -5.808077004e+00 -5.891247814e+00 2.60 -5.369272519e+00 -5.811443033e+00 -5.895637338e+00 2.62 -5.314755426e+00 -5.804399469e+00 -5.884807005e+00 2.64 -5.257755296e+00 -5.790300543e+00 -5.860942054e+00 2.66 -5.198930678e+00 -5.771344194e+00 -5.827355648e+00 2.68 -5.138393218e+00 -5.748399281e+00 -5.787574571e+00 2.70 -5.075719325e+00 -5.721459965e+00 -5.744839789e+00 2.72 -5.010899235e+00 -5.691741474e+00 -5.702313025e+00 2.74 -4.944380106e+00 -5.660411680e+00 -5.662606545e+00 2.76 -4.876568250e+00 -5.627428524e+00 -5.627309580e+00 2.78 -4.807778010e+00 -5.591655979e+00 -5.596347016e+00 2.80 -4.738052909e+00 -5.551444872e+00 -5.567489630e+00 2.82 -4.667484602e+00 -5.506620230e+00 -5.538406060e+00 2.84 -4.596250642e+00 -5.457379416e+00 -5.508301466e+00 2.86 -4.524593110e+00 -5.404125269e+00 -5.476538311e+00 2.88 -4.452799447e+00 -5.347786267e+00 -5.442322175e+00 2.90 -4.381182872e+00 -5.289530289e+00 -5.405189693e+00 2.92 -4.310059736e+00 -5.230477862e+00 -5.366377156e+00 2.94 -4.239729543e+00 -5.171655803e+00 -5.327352168e+00 2.96 -4.170453597e+00 -5.113960867e+00 -5.289347899e+00 2.98 -4.102431330e+00 -5.058096546e+00 -5.253287782e+00 3.00 -4.035773624e+00 -5.004510000e+00 -5.219711855e+00 3.02 -3.970478688e+00 -4.953327659e+00 -5.188693994e+00 3.04 -3.906406953e+00 -4.904287061e+00 -5.159754462e+00 3.06 -3.843257120e+00 -4.856670582e+00 -5.131772256e+00 3.08 -3.780540152e+00 -4.809252707e+00 -5.102915022e+00 3.10 -3.717556518e+00 -4.760280243e+00 -5.070617734e+00 3.12 -3.653736255e+00 -4.708338161e+00 -5.032884528e+00 3.14 -3.589105328e+00 -4.653580167e+00 -4.990137021e+00 3.16 -3.523763182e+00 -4.596335363e+00 -4.943099578e+00 3.18 -3.457805074e+00 -4.536904841e+00 -4.892269994e+00 3.20 -3.391323642e+00 -4.475563742e+00 -4.838006565e+00 3.22 -3.324409859e+00 -4.412564388e+00 -4.780638032e+00 3.24 -3.257153550e+00 -4.348138333e+00 -4.720463572e+00 3.26 -3.189646190e+00 -4.282497862e+00 -4.657753399e+00 3.28 -3.121979039e+00 -4.215839616e+00 -4.592751700e+00 3.30 -3.054234338e+00 -4.148324910e+00 -4.525652310e+00 3.32 -2.986479188e+00 -4.080071679e+00 -4.456679941e+00 3.34 -2.918777955e+00 -4.011178403e+00 -4.386108041e+00 3.36 -2.851197214e+00 -3.941725008e+00 -4.314194778e+00 3.38 -2.783803051e+00 -3.871775718e+00 -4.241183365e+00 3.40 -2.716663984e+00 -3.801376769e+00 -4.167301426e+00 3.42 -2.649850409e+00 -3.730566937e+00 -4.092762819e+00 3.44 -2.583434751e+00 -3.659424570e+00 -4.017765929e+00 3.46 -2.517490811e+00 -3.588041364e+00 -3.942495462e+00 3.48 -2.452097047e+00 -3.516505294e+00 -3.867122784e+00 3.50 -2.387330997e+00 -3.444900185e+00 -3.791804157e+00 3.52 -2.323273221e+00 -3.373285274e+00 -3.716683389e+00 3.54 -2.260056442e+00 -3.301589825e+00 -3.641890009e+00 3.56 -2.197911959e+00 -3.229722264e+00 -3.567540470e+00 3.58 -2.137095618e+00 -3.157621173e+00 -3.493736693e+00 3.60 -2.077882979e+00 -3.085257748e+00 -3.420568768e+00 3.62 -2.020565292e+00 -3.012629771e+00 -3.348111907e+00 3.64 -1.965350052e+00 -2.939761690e+00 -3.276428262e+00 3.66 -1.912083776e+00 -2.866704005e+00 -3.205566998e+00 3.68 -1.860425424e+00 -2.793529685e+00 -3.135563264e+00 3.70 -1.810041439e+00 -2.720331748e+00 -3.066438376e+00 3.72 -1.760589956e+00 -2.647223943e+00 -2.998200253e+00 3.74 -1.711725258e+00 -2.574335658e+00 -2.930843235e+00 3.76 -1.663077922e+00 -2.501812839e+00 -2.864348823e+00 3.78 -1.614246364e+00 -2.429813575e+00 -2.798683030e+00 3.80 -1.564785993e+00 -2.358505304e+00 -2.733800100e+00 3.82 -1.514361158e+00 -2.288066167e+00 -2.669640015e+00 3.84 -1.462998009e+00 -2.218675008e+00 -2.606128565e+00 3.86 -1.410801541e+00 -2.150514654e+00 -2.543178764e+00 3.88 -1.357900865e+00 -2.083700800e+00 -2.480689263e+00 3.90 -1.304445493e+00 -2.018260135e+00 -2.418546805e+00 3.92 -1.250603210e+00 -1.954183756e+00 -2.356623486e+00 3.94 -1.196555027e+00 -1.891431320e+00 -2.294782050e+00 3.96 -1.142494358e+00 -1.829959839e+00 -2.232929905e+00 3.98 -1.088620151e+00 -1.769713143e+00 -2.171016170e+00 4.00 -1.035069408e+00 -1.710593659e+00 -2.108996247e+00 4.02 -9.827180295e-01 -1.652448676e+00 -2.046828472e+00 4.04 -9.302054675e-01 -1.595076401e+00 -1.984475110e+00 4.06 -8.768587815e-01 -1.538366660e+00 -1.921881853e+00 4.08 -8.255667260e-01 -1.482180376e+00 -1.858840678e+00 4.10 -7.772762674e-01 -1.426328356e+00 -1.795099778e+00 4.12 -7.317266691e-01 -1.370631934e+00 -1.730458972e+00 4.14 -6.884566400e-01 -1.314910081e+00 -1.664756449e+00 4.16 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