# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTi # 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 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 2.577010282e+02 2.577010282e+02 nan nan 0.80 nan nan nan nan 2.437379669e+02 2.437379669e+02 nan nan 0.82 nan nan nan nan 2.304718382e+02 2.304718382e+02 nan nan 0.84 nan nan nan nan 2.178693561e+02 2.178693561e+02 nan nan 0.86 nan nan nan nan 2.058987765e+02 2.058987765e+02 nan nan 0.88 nan nan nan nan 1.945298269e+02 1.945298269e+02 nan nan 0.90 3.729880437e+02 3.729880437e+02 nan nan 1.837336402e+02 1.837336402e+02 nan nan 0.92 3.521844865e+02 3.521844865e+02 nan nan 1.734826911e+02 1.734826911e+02 nan nan 0.94 3.324591753e+02 3.324591753e+02 nan nan 1.637507351e+02 1.637507351e+02 nan nan 0.96 3.137584383e+02 3.137584383e+02 nan nan 1.545127507e+02 1.545127507e+02 nan nan 0.98 2.960312031e+02 2.960312031e+02 4.137822915e+02 4.137822915e+02 1.457448836e+02 1.457448836e+02 nan nan 1.00 2.792288738e+02 2.792288738e+02 3.917172901e+02 3.917172901e+02 1.374243938e+02 1.374243938e+02 4.066536151e+02 4.066536151e+02 1.02 2.633052132e+02 2.633052132e+02 3.707416990e+02 3.707416990e+02 1.295296048e+02 1.295296048e+02 3.852847473e+02 3.852847473e+02 1.04 2.482162309e+02 2.482162309e+02 3.508039730e+02 3.508039730e+02 1.220398556e+02 1.220398556e+02 3.649585732e+02 3.649585732e+02 1.06 2.339200761e+02 2.339200761e+02 3.318549347e+02 3.318549347e+02 1.149354537e+02 1.149354537e+02 3.456261608e+02 3.456261608e+02 1.08 2.203769358e+02 2.203769358e+02 3.138476685e+02 3.138476685e+02 1.081976316e+02 1.081976316e+02 3.272408153e+02 3.272408153e+02 1.10 2.075489380e+02 2.075489380e+02 2.967374191e+02 2.967374191e+02 1.018085040e+02 1.018085040e+02 3.097579791e+02 3.097579791e+02 1.12 1.954000587e+02 1.954000587e+02 2.804814939e+02 2.804814939e+02 9.575102794e+01 9.575102794e+01 2.931351356e+02 2.931351356e+02 1.14 1.838960341e+02 1.838960341e+02 2.650391708e+02 2.650391708e+02 9.000896383e+01 9.000896383e+01 2.773317183e+02 2.773317183e+02 1.16 1.730042763e+02 1.730042763e+02 2.503716090e+02 2.503716090e+02 8.456683890e+01 8.456683890e+01 2.623090223e+02 2.623090223e+02 1.18 1.626937930e+02 1.626937930e+02 2.364417644e+02 2.364417644e+02 7.940991190e+01 7.940991190e+01 2.480301216e+02 2.480301216e+02 1.20 1.529351116e+02 1.529351116e+02 2.232143086e+02 2.232143086e+02 7.452413958e+01 7.452413958e+01 2.344597883e+02 2.344597883e+02 1.22 1.437002061e+02 1.437002061e+02 2.106555510e+02 2.106555510e+02 6.989614451e+01 6.989614451e+01 2.215644167e+02 2.215644167e+02 1.24 1.349624276e+02 1.349624276e+02 1.987333653e+02 1.987333653e+02 6.551318453e+01 6.551318453e+01 2.093119499e+02 2.093119499e+02 1.26 1.266964388e+02 1.266964388e+02 1.874171181e+02 1.874171181e+02 6.136312343e+01 6.136312343e+01 1.976718101e+02 1.976718101e+02 1.28 1.188781502e+02 1.188781502e+02 1.766776018e+02 1.766776018e+02 5.743440297e+01 5.743440297e+01 1.866148316e+02 1.866148316e+02 1.30 1.114846610e+02 1.114846610e+02 1.664869696e+02 1.664869696e+02 5.371601626e+01 5.371601626e+01 1.761131973e+02 1.761131973e+02 1.32 1.044942013e+02 1.044942013e+02 1.568186740e+02 1.568186740e+02 5.019748222e+01 5.019748222e+01 1.661403779e+02 1.661403779e+02 1.34 9.788607756e+01 9.788607756e+01 1.476474073e+02 1.476474073e+02 4.686882124e+01 4.686882124e+01 1.566710728e+02 1.566710728e+02 1.36 9.164062130e+01 9.164062130e+01 1.389490457e+02 1.389490457e+02 4.372053199e+01 4.372053199e+01 1.476811555e+02 1.476811555e+02 1.38 8.573913910e+01 8.573913910e+01 1.307005950e+02 1.307005950e+02 4.074356917e+01 4.074356917e+01 1.391476195e+02 1.391476195e+02 1.40 8.016386570e+01 8.016386570e+01 1.228801393e+02 1.228801393e+02 3.792932238e+01 3.792932238e+01 1.310485280e+02 1.310485280e+02 1.42 7.489791914e+01 7.489791914e+01 1.154667918e+02 1.154667918e+02 3.526959587e+01 3.526959587e+01 1.233629652e+02 1.233629652e+02 1.44 6.992525792e+01 6.992525792e+01 1.084406478e+02 1.084406478e+02 3.275658927e+01 3.275658927e+01 1.160709898e+02 1.160709898e+02 1.46 6.523064038e+01 6.523064038e+01 1.017827395e+02 1.017827395e+02 3.038287910e+01 3.038287910e+01 1.091535907e+02 1.091535907e+02 1.48 6.079958583e+01 6.079958583e+01 9.547499337e+01 9.547499337e+01 2.814140128e+01 2.814140128e+01 1.025926447e+02 1.025926447e+02 1.50 5.661833762e+01 5.661833762e+01 8.950018927e+01 8.950018927e+01 2.602543426e+01 2.602543426e+01 9.637087592e+01 9.637087592e+01 1.52 5.267382796e+01 5.267382796e+01 8.384192097e+01 8.384192097e+01 2.402858305e+01 2.402858305e+01 9.047181719e+01 9.047181719e+01 1.54 4.895364441e+01 4.895364441e+01 7.848455898e+01 7.848455898e+01 2.214476390e+01 2.214476390e+01 8.487977319e+01 8.487977319e+01 1.56 4.544599793e+01 4.544599793e+01 7.341321473e+01 7.341321473e+01 2.036818973e+01 2.036818973e+01 7.957978504e+01 7.957978504e+01 1.58 4.213969249e+01 4.213969249e+01 6.861370652e+01 6.861370652e+01 1.869335624e+01 1.869335624e+01 7.455759670e+01 7.455759670e+01 1.60 3.902409614e+01 3.902409614e+01 6.407252690e+01 6.407252690e+01 1.711502856e+01 1.711502856e+01 6.979962273e+01 6.979962273e+01 1.62 3.608911340e+01 3.608911340e+01 5.977681156e+01 5.977681156e+01 1.562822863e+01 1.562822863e+01 6.529291752e+01 6.529291752e+01 1.64 3.332515904e+01 3.332515904e+01 5.571430965e+01 5.571430965e+01 1.422822312e+01 1.422822312e+01 6.102514600e+01 6.102514600e+01 1.66 3.072313306e+01 3.072313306e+01 5.187335534e+01 5.187335534e+01 1.291051185e+01 1.291051185e+01 5.698455556e+01 5.698455556e+01 1.68 2.827439692e+01 2.827439692e+01 4.824284078e+01 4.824284078e+01 1.167081684e+01 1.167081684e+01 5.315994921e+01 5.315994921e+01 1.70 2.597075085e+01 2.597075085e+01 4.481219024e+01 4.481219024e+01 1.050507178e+01 1.050507178e+01 4.954066012e+01 4.954066012e+01 1.72 2.380441229e+01 2.380441229e+01 4.157133535e+01 4.157133535e+01 9.409412072e+00 9.409412072e+00 4.611652706e+01 4.611652706e+01 1.74 2.176799534e+01 2.176799534e+01 3.851069158e+01 3.851069158e+01 8.380165242e+00 8.380165242e+00 4.287787121e+01 4.287787121e+01 1.76 1.985449123e+01 1.985449123e+01 3.562113569e+01 3.562113569e+01 7.413841879e+00 7.413841879e+00 3.981547377e+01 3.981547377e+01 1.78 1.805724967e+01 1.805724967e+01 3.289398424e+01 3.289398424e+01 6.507126937e+00 6.507126937e+00 3.692055476e+01 3.692055476e+01 1.80 1.636996117e+01 1.636996117e+01 3.032097312e+01 3.032097312e+01 5.656871494e+00 5.656871494e+00 3.418475273e+01 3.418475273e+01 1.82 1.478664018e+01 1.478664018e+01 2.789423789e+01 2.789423789e+01 4.860084844e+00 4.860084844e+00 3.160010532e+01 3.160010532e+01 1.84 1.330160898e+01 1.330160898e+01 2.560629515e+01 2.560629515e+01 4.113927001e+00 4.113927001e+00 2.915903079e+01 2.915903079e+01 1.86 1.190948250e+01 1.190948250e+01 2.345002467e+01 2.345002467e+01 3.415701542e+00 3.415701542e+00 2.685431034e+01 2.685431034e+01 1.88 1.060515369e+01 1.060515369e+01 2.141865237e+01 2.141865237e+01 2.762848773e+00 2.762848773e+00 2.467907126e+01 2.467907126e+01 1.90 9.383779746e+00 9.383779746e+00 1.950573406e+01 1.950573406e+01 2.152939241e+00 2.152939241e+00 2.262677081e+01 2.262677081e+01 1.92 8.240768928e+00 8.240768928e+00 1.770513997e+01 1.770513997e+01 1.583667543e+00 1.583667543e+00 2.069118085e+01 2.069118085e+01 1.94 7.171768021e+00 7.171768021e+00 1.601103988e+01 1.601103988e+01 1.052846414e+00 1.052846414e+00 1.886637320e+01 1.886637320e+01 1.96 6.172650441e+00 6.172650441e+00 1.441788908e+01 1.441788908e+01 5.584011251e-01 5.584011251e-01 1.714670560e+01 1.714670560e+01 1.98 5.239504879e+00 5.239504879e+00 1.292041483e+01 1.292041483e+01 9.836412651e-02 9.836412651e-02 1.552680839e+01 1.552680839e+01 2.00 4.368624510e+00 4.368624510e+00 1.151360355e+01 1.151360355e+01 -3.291300541e-01 -3.291300541e-01 1.400157172e+01 1.400157172e+01 2.02 3.556496749e+00 3.556496749e+00 1.019268854e+01 1.019268854e+01 -7.258496516e-01 -7.258496516e-01 1.256613338e+01 1.256613338e+01 2.04 2.799793467e+00 2.799793467e+00 8.953138253e+00 8.953138253e+00 -1.093470297e+00 -1.093470297e+00 1.121586723e+01 1.121586723e+01 2.06 2.095361716e+00 2.095361716e+00 7.790645186e+00 7.790645186e+00 -1.433579412e+00 -1.433579412e+00 9.946372058e+00 9.946372058e+00 2.08 1.440214899e+00 1.440214899e+00 6.701115200e+00 6.701115200e+00 -1.747680403e+00 -1.747680403e+00 8.753461064e+00 8.753461064e+00 2.10 8.315243579e-01 8.315243579e-01 5.680657363e+00 5.680657363e+00 -2.037196661e+00 -2.037196661e+00 7.633151719e+00 7.633151719e+00 2.12 2.666113928e-01 2.666113928e-01 4.725574273e+00 4.725574273e+00 -2.303475362e+00 -2.303475362e+00 6.581656163e+00 6.581656163e+00 2.14 -2.570603351e-01 -2.570603351e-01 3.832352825e+00 3.832352825e+00 -2.547791102e+00 -2.547791102e+00 5.595372026e+00 5.595372026e+00 2.16 -7.418920372e-01 -7.418920372e-01 2.997655385e+00 2.997655385e+00 -2.771349336e+00 -2.771349336e+00 4.670873644e+00 4.670873644e+00 2.18 -1.190156657e+00 -1.190156657e+00 2.218311402e+00 2.218311402e+00 -2.975289846e+00 -2.975289846e+00 3.804903721e+00 3.804903721e+00 2.20 -1.604005406e+00 -1.604005406e+00 1.491309393e+00 1.491309393e+00 -3.160689681e+00 -3.160689681e+00 2.994365348e+00 2.994365348e+00 2.22 -1.985473980e+00 -1.985473980e+00 8.137892959e-01 8.137892959e-01 -3.328566342e+00 -3.328566342e+00 2.236314389e+00 2.236314389e+00 2.24 -2.336488450e+00 -2.336488450e+00 1.830352020e-01 1.830352020e-01 -3.479880697e+00 -3.479880697e+00 1.527952240e+00 1.527952240e+00 2.26 -2.658870886e+00 -2.658870886e+00 -4.035316036e-01 -4.035316036e-01 -3.615539802e+00 -3.615539802e+00 8.666189018e-01 8.666189018e-01 2.28 -2.954344685e+00 -2.954344685e+00 -9.483592558e-01 -9.483592558e-01 -3.736399645e+00 -3.736399645e+00 2.497863787e-01 2.497863787e-01 2.30 -3.224539643e+00 -3.224539643e+00 -1.453771616e+00 -1.453771616e+00 -3.843267815e+00 -3.843267815e+00 -3.249476050e-01 -3.249476050e-01 2.32 -3.470996774e+00 -3.470996774e+00 -1.921974297e+00 -1.921974297e+00 -3.936906124e+00 -3.936906124e+00 -8.598656186e-01 -8.598656186e-01 2.34 -3.695172891e+00 -3.695172891e+00 -2.355060391e+00 -2.355060391e+00 -4.018033187e+00 -4.018033187e+00 -1.357136240e+00 -1.357136240e+00 2.36 -3.898444952e+00 -3.898444952e+00 -2.755015932e+00 -2.755015932e+00 -4.087326994e+00 -4.087326994e+00 -1.818819512e+00 -1.818819512e+00 2.38 -4.082114205e+00 -4.082114205e+00 -3.123725114e+00 -3.123725114e+00 -4.145427486e+00 -4.145427486e+00 -2.246872155e+00 -2.246872155e+00 2.40 -4.247410107e+00 -4.247410107e+00 -3.462975242e+00 -3.462975242e+00 -4.192939154e+00 -4.192939154e+00 -2.643152515e+00 -2.643152515e+00 2.42 -4.395494060e+00 -4.395494060e+00 -3.774461471e+00 -3.774461471e+00 -4.230433694e+00 -4.230433694e+00 -3.009425301e+00 -3.009425301e+00 2.44 -4.527462962e+00 -4.527462962e+00 -4.059791313e+00 -4.059791313e+00 -4.258452733e+00 -4.258452733e+00 -3.347366095e+00 -3.347366095e+00 2.46 -4.644352566e+00 -4.644352566e+00 -4.320488921e+00 -4.320488921e+00 -4.277510639e+00 -4.277510639e+00 -3.658565640e+00 -3.658565640e+00 2.48 -4.747140687e+00 -4.747140687e+00 -4.557999192e+00 -4.557999192e+00 -4.288097454e+00 -4.288097454e+00 -3.944533950e+00 -3.944533950e+00 2.50 -4.836750236e+00 -4.836750236e+00 -4.773691659e+00 -4.773691659e+00 -4.290681931e+00 -4.290681931e+00 -4.206704207e+00 -4.206704207e+00 2.52 -4.914052106e+00 -4.914052106e+00 -4.968864201e+00 -4.968864201e+00 -4.285714709e+00 -4.285714709e+00 -4.446436481e+00 -4.446436481e+00 2.54 -4.979867917e+00 -4.979867917e+00 -5.144746585e+00 -5.144746585e+00 -4.273631599e+00 -4.273631599e+00 -4.665021286e+00 -4.665021286e+00 2.56 -5.034972611e+00 -5.034972611e+00 -5.302503832e+00 -5.302503832e+00 -4.254856970e+00 -4.254856970e+00 -4.863682951e+00 -4.863682951e+00 2.58 -5.080096924e+00 -5.080096924e+00 -5.443239422e+00 -5.443239422e+00 -4.229807191e+00 -4.229807191e+00 -5.043582846e+00 -5.043582846e+00 2.60 -5.115929735e+00 -5.115929735e+00 -5.567998354e+00 -5.567998354e+00 -4.198894072e+00 -4.198894072e+00 -5.205822451e+00 -5.205822451e+00 2.62 -5.143120289e+00 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