# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D--Zr-Nb # implementation = 2021--Starikov-S--Zr-Nb--LAMMPS--ipr1 # composition = NbZr # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 1.413614258e+02 1.413614258e+02 nan nan 0.86 nan nan nan nan 1.366440450e+02 1.366440450e+02 nan nan 0.88 nan nan nan nan 1.325258640e+02 1.325258640e+02 nan nan 0.90 nan nan nan nan 1.288918428e+02 1.288918428e+02 nan nan 0.92 nan nan nan nan 1.256092923e+02 1.256092923e+02 nan nan 0.94 1.493665295e+02 1.493665295e+02 nan nan 1.226907419e+02 1.226907419e+02 nan nan 0.96 1.449567320e+02 1.449567320e+02 nan nan 1.200923088e+02 1.200923088e+02 nan nan 0.98 1.408104723e+02 1.408104723e+02 nan nan 1.176319248e+02 1.176319248e+02 nan nan 1.00 1.369069007e+02 1.369069007e+02 nan nan 1.153419644e+02 1.153419644e+02 nan nan 1.02 1.331659200e+02 1.331659200e+02 nan nan 1.133965901e+02 1.133965901e+02 nan nan 1.04 1.296581909e+02 1.296581909e+02 nan nan 1.117872027e+02 1.117872027e+02 nan nan 1.06 1.263792972e+02 1.263792972e+02 nan nan 1.103660231e+02 1.103660231e+02 nan nan 1.08 1.233785087e+02 1.233785087e+02 1.395211264e+02 1.395211264e+02 1.091297057e+02 1.091297057e+02 1.443713642e+02 1.443713642e+02 1.10 1.207285488e+02 1.207285488e+02 1.363718006e+02 1.363718006e+02 1.080247076e+02 1.080247076e+02 1.407690102e+02 1.407690102e+02 1.12 1.183737685e+02 1.183737685e+02 1.334506303e+02 1.334506303e+02 1.070496319e+02 1.070496319e+02 1.374595931e+02 1.374595931e+02 1.14 1.162517665e+02 1.162517665e+02 1.307746608e+02 1.307746608e+02 1.061962301e+02 1.061962301e+02 1.343872578e+02 1.343872578e+02 1.16 1.143850681e+02 1.143850681e+02 1.282741816e+02 1.282741816e+02 1.054103664e+02 1.054103664e+02 1.315624886e+02 1.315624886e+02 1.18 1.127929614e+02 1.127929614e+02 1.258692909e+02 1.258692909e+02 1.046491734e+02 1.046491734e+02 1.289418344e+02 1.289418344e+02 1.20 1.114176975e+02 1.114176975e+02 1.235362953e+02 1.235362953e+02 1.038664101e+02 1.038664101e+02 1.265668481e+02 1.265668481e+02 1.22 1.101584941e+02 1.101584941e+02 1.212658833e+02 1.212658833e+02 1.030706024e+02 1.030706024e+02 1.243659767e+02 1.243659767e+02 1.24 1.089989357e+02 1.089989357e+02 1.190344838e+02 1.190344838e+02 1.022537327e+02 1.022537327e+02 1.222830758e+02 1.222830758e+02 1.26 1.079297830e+02 1.079297830e+02 1.169661921e+02 1.169661921e+02 1.014979564e+02 1.014979564e+02 1.202815725e+02 1.202815725e+02 1.28 1.069270414e+02 1.069270414e+02 1.150482338e+02 1.150482338e+02 1.007665971e+02 1.007665971e+02 1.183452405e+02 1.183452405e+02 1.30 1.060097569e+02 1.060097569e+02 1.132988599e+02 1.132988599e+02 1.000794063e+02 1.000794063e+02 1.165012926e+02 1.165012926e+02 1.32 1.051589546e+02 1.051589546e+02 1.117147723e+02 1.117147723e+02 9.942450295e+01 9.942450295e+01 1.148037781e+02 1.148037781e+02 1.34 1.043589335e+02 1.043589335e+02 1.102749183e+02 1.102749183e+02 9.878995999e+01 9.878995999e+01 1.132779695e+02 1.132779695e+02 1.36 1.036072250e+02 1.036072250e+02 1.089576027e+02 1.089576027e+02 9.819973787e+01 9.819973787e+01 1.119327499e+02 1.119327499e+02 1.38 1.028740462e+02 1.028740462e+02 1.077502716e+02 1.077502716e+02 9.768143217e+01 9.768143217e+01 1.107314335e+02 1.107314335e+02 1.40 1.021540757e+02 1.021540757e+02 1.066412343e+02 1.066412343e+02 9.722447317e+01 9.722447317e+01 1.096470583e+02 1.096470583e+02 1.42 1.014329553e+02 1.014329553e+02 1.055927086e+02 1.055927086e+02 9.677710277e+01 9.677710277e+01 1.086372203e+02 1.086372203e+02 1.44 1.008196130e+02 1.008196130e+02 1.045830242e+02 1.045830242e+02 9.629585135e+01 9.629585135e+01 1.076858050e+02 1.076858050e+02 1.46 1.002526397e+02 1.002526397e+02 1.036414527e+02 1.036414527e+02 9.580959456e+01 9.580959456e+01 1.067803130e+02 1.067803130e+02 1.48 9.974256319e+01 9.974256319e+01 1.027816111e+02 1.027816111e+02 9.535649239e+01 9.535649239e+01 1.059239119e+02 1.059239119e+02 1.50 9.928509588e+01 9.928509588e+01 1.020053717e+02 1.020053717e+02 9.496146937e+01 9.496146937e+01 1.051276472e+02 1.051276472e+02 1.52 9.885003920e+01 9.885003920e+01 1.013182231e+02 1.013182231e+02 9.463293184e+01 9.463293184e+01 1.043873969e+02 1.043873969e+02 1.54 9.841504489e+01 9.841504489e+01 1.007165798e+02 1.007165798e+02 9.436500472e+01 9.436500472e+01 1.037012258e+02 1.037012258e+02 1.56 9.798849152e+01 9.798849152e+01 1.002006849e+02 1.002006849e+02 9.414705195e+01 9.414705195e+01 1.030619097e+02 1.030619097e+02 1.58 9.759218050e+01 9.759218050e+01 9.976692481e+01 9.976692481e+01 9.397155877e+01 9.397155877e+01 1.024612731e+02 1.024612731e+02 1.60 9.724143794e+01 9.724143794e+01 9.939630489e+01 9.939630489e+01 9.383167169e+01 9.383167169e+01 1.018931142e+02 1.018931142e+02 1.62 9.692831946e+01 9.692831946e+01 9.906101828e+01 9.906101828e+01 9.371986576e+01 9.371986576e+01 1.013517321e+02 1.013517321e+02 1.64 9.662956669e+01 9.662956669e+01 9.875504669e+01 9.875504669e+01 9.363383957e+01 9.363383957e+01 1.008455123e+02 1.008455123e+02 1.66 9.632291681e+01 9.632291681e+01 9.846913837e+01 9.846913837e+01 9.356309676e+01 9.356309676e+01 1.003897058e+02 1.003897058e+02 1.68 9.602622646e+01 9.602622646e+01 9.819238720e+01 9.819238720e+01 9.349209787e+01 9.349209787e+01 9.999490902e+01 9.999490902e+01 1.70 9.575923746e+01 9.575923746e+01 9.792540545e+01 9.792540545e+01 9.341097308e+01 9.341097308e+01 9.965307818e+01 9.965307818e+01 1.72 9.552825428e+01 9.552825428e+01 9.768976573e+01 9.768976573e+01 9.332938164e+01 9.332938164e+01 9.935106107e+01 9.935106107e+01 1.74 9.533514547e+01 9.533514547e+01 9.748018126e+01 9.748018126e+01 9.325946014e+01 9.325946014e+01 9.907642099e+01 9.907642099e+01 1.76 9.517681765e+01 9.517681765e+01 9.733832197e+01 9.733832197e+01 9.320666108e+01 9.320666108e+01 9.883436870e+01 9.883436870e+01 1.78 9.504674619e+01 9.504674619e+01 9.722074304e+01 9.722074304e+01 9.317219619e+01 9.317219619e+01 9.863119250e+01 9.863119250e+01 1.80 9.493508585e+01 9.493508585e+01 9.710967442e+01 9.710967442e+01 9.315211585e+01 9.315211585e+01 9.845910013e+01 9.845910013e+01 1.82 9.484068633e+01 9.484068633e+01 9.700246336e+01 9.700246336e+01 9.314059580e+01 9.314059580e+01 9.830950502e+01 9.830950502e+01 1.84 9.476235945e+01 9.476235945e+01 9.688151168e+01 9.688151168e+01 9.312839578e+01 9.312839578e+01 9.816828630e+01 9.816828630e+01 1.86 9.469693015e+01 9.469693015e+01 9.674096298e+01 9.674096298e+01 9.310999519e+01 9.310999519e+01 9.802135461e+01 9.802135461e+01 1.88 9.464167890e+01 9.464167890e+01 9.658698190e+01 9.658698190e+01 9.308731260e+01 9.308731260e+01 9.785143684e+01 9.785143684e+01 1.90 9.459148539e+01 9.459148539e+01 9.642855239e+01 9.642855239e+01 9.306456583e+01 9.306456583e+01 9.765026173e+01 9.765026173e+01 1.92 9.453997752e+01 9.453997752e+01 9.628115406e+01 9.628115406e+01 8.667441162e+01 8.667441162e+01 9.743033108e+01 9.743033108e+01 1.94 9.448084448e+01 9.448084448e+01 9.616074294e+01 9.616074294e+01 7.035135961e+01 7.035135961e+01 9.719082399e+01 9.719082399e+01 1.96 9.441066745e+01 9.441066745e+01 9.607190537e+01 9.607190537e+01 5.718445615e+01 5.718445615e+01 9.697280173e+01 9.697280173e+01 1.98 9.433687747e+01 9.433687747e+01 9.600978517e+01 9.600978517e+01 4.467185648e+01 4.467185648e+01 9.677005789e+01 9.677005789e+01 2.00 9.427169901e+01 9.427169901e+01 9.596766789e+01 9.596766789e+01 3.395420539e+01 3.395420539e+01 9.659485536e+01 9.659485536e+01 2.02 9.420522055e+01 9.420522055e+01 9.591823710e+01 9.591823710e+01 2.386668206e+01 2.386668206e+01 9.643414273e+01 9.643414273e+01 2.04 9.415781041e+01 9.415781041e+01 9.587901882e+01 9.587901882e+01 1.659172186e+01 1.659172186e+01 9.631560438e+01 9.631560438e+01 2.06 9.411801029e+01 9.411801029e+01 9.583496617e+01 9.583496617e+01 1.052285643e+01 1.052285643e+01 9.621795995e+01 9.621795995e+01 2.08 9.408157256e+01 9.408157256e+01 9.578509971e+01 9.578509971e+01 5.718464714e+00 5.718464714e+00 9.613260639e+01 9.613260639e+01 2.10 8.674984800e+01 8.674984800e+01 9.572800624e+01 9.572800624e+01 2.355274433e+00 2.355274433e+00 9.604952614e+01 9.604952614e+01 2.12 6.098230342e+01 6.098230342e+01 9.566903075e+01 9.566903075e+01 1.710821328e-01 1.710821328e-01 9.596150274e+01 9.596150274e+01 2.14 3.919796531e+01 3.919796531e+01 9.560782367e+01 9.560782367e+01 -1.140034408e+00 -1.140034408e+00 9.586596041e+01 9.586596041e+01 2.16 2.359367791e+01 2.359367791e+01 9.553913217e+01 9.553913217e+01 -1.891169050e+00 -1.891169050e+00 9.576592884e+01 9.576592884e+01 2.18 1.315303198e+01 1.315303198e+01 9.545659501e+01 9.545659501e+01 -2.363523453e+00 -2.363523453e+00 9.566343130e+01 9.566343130e+01 2.20 6.449748514e+00 6.449748514e+00 9.535423474e+01 9.535423474e+01 -2.802147246e+00 -2.802147246e+00 9.555989133e+01 9.555989133e+01 2.22 2.377046806e+00 2.377046806e+00 9.308062027e+01 9.308062027e+01 -3.273855065e+00 -3.273855065e+00 9.545562157e+01 9.545562157e+01 2.24 3.068105541e-02 3.068105541e-02 6.861211485e+01 6.861211485e+01 -3.679696793e+00 -3.679696793e+00 9.534716804e+01 9.534716804e+01 2.26 -1.275721329e+00 -1.275721329e+00 5.018348880e+01 5.018348880e+01 -3.884938013e+00 -3.884938013e+00 8.427855031e+01 8.427855031e+01 2.28 -2.021359817e+00 -2.021359817e+00 3.624849391e+01 3.624849391e+01 -4.019940866e+00 -4.019940866e+00 5.949001431e+01 5.949001431e+01 2.30 -2.501432380e+00 -2.501432380e+00 2.570880523e+01 2.570880523e+01 -4.175013774e+00 -4.175013774e+00 4.078220918e+01 4.078220918e+01 2.32 -2.924094266e+00 -2.924094266e+00 1.788156838e+01 1.788156838e+01 -4.332039573e+00 -4.332039573e+00 2.758431066e+01 2.758431066e+01 2.34 -3.351347600e+00 -3.351347600e+00 1.218454086e+01 1.218454086e+01 -4.480364743e+00 -4.480364743e+00 1.827916252e+01 1.827916252e+01 2.36 -3.727697140e+00 -3.727697140e+00 8.085071134e+00 8.085071134e+00 -4.612735042e+00 -4.612735042e+00 1.169729098e+01 1.169729098e+01 2.38 -4.035362364e+00 -4.035362364e+00 5.115444986e+00 5.115444986e+00 -4.726076434e+00 -4.726076434e+00 7.086827563e+00 7.086827563e+00 2.40 -4.284119767e+00 -4.284119767e+00 2.842103374e+00 2.842103374e+00 -4.822469833e+00 -4.822469833e+00 4.029044383e+00 4.029044383e+00 2.42 -4.479421918e+00 -4.479421918e+00 1.050464950e+00 1.050464950e+00 -4.904474351e+00 -4.904474351e+00 1.970287571e+00 1.970287571e+00 2.44 -4.621997433e+00 -4.621997433e+00 -3.435952759e-01 -3.435952759e-01 -4.975083047e+00 -4.975083047e+00 5.423008512e-01 5.423008512e-01 2.46 -4.722387398e+00 -4.722387398e+00 -1.415209563e+00 -1.415209563e+00 -5.036477789e+00 -5.036477789e+00 -4.939635031e-01 -4.939635031e-01 2.48 -4.806003421e+00 -4.806003421e+00 -2.195294349e+00 -2.195294349e+00 -5.092185829e+00 -5.092185829e+00 -1.295244530e+00 -1.295244530e+00 2.50 -4.897951779e+00 -4.897951779e+00 -2.767690360e+00 -2.767690360e+00 -5.131678592e+00 -5.131678592e+00 -1.961241310e+00 -1.961241310e+00 2.52 -5.021188476e+00 -5.021188476e+00 -3.257389355e+00 -3.257389355e+00 -5.118126573e+00 -5.118126573e+00 -2.531317978e+00 -2.531317978e+00 2.54 -5.188536725e+00 -5.188536725e+00 -3.798887943e+00 -3.798887943e+00 -5.024468909e+00 -5.024468909e+00 -3.022560542e+00 -3.022560542e+00 2.56 -5.353352597e+00 -5.353352597e+00 -4.314649291e+00 -4.314649291e+00 -4.863868383e+00 -4.863868383e+00 -3.450870484e+00 -3.450870484e+00 2.58 -5.424891029e+00 -5.424891029e+00 -4.756618895e+00 -4.756618895e+00 -4.711652082e+00 -4.711652082e+00 -3.828519281e+00 -3.828519281e+00 2.60 -5.510714076e+00 -5.510714076e+00 -5.151421733e+00 -5.151421733e+00 -4.575266512e+00 -4.575266512e+00 -4.171257398e+00 -4.171257398e+00 2.62 -5.608552605e+00 -5.608552605e+00 -5.525446986e+00 -5.525446986e+00 -4.455841211e+00 -4.455841211e+00 -4.521667650e+00 -4.521667650e+00 2.64 -5.712234106e+00 -5.712234106e+00 -5.739936714e+00 -5.739936714e+00 -4.351631320e+00 -4.351631320e+00 -4.893721786e+00 -4.893721786e+00 2.66 -5.815112844e+00 -5.815112844e+00 -5.925432134e+00 -5.925432134e+00 -4.260408772e+00 -4.260408772e+00 -5.273285071e+00 -5.273285071e+00 2.68 -5.911116017e+00 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