# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 2.479996627e+04 2.479996627e+04 nan nan 0.76 nan nan nan nan nan nan 2.160616324e+04 2.160616324e+04 nan nan 0.78 nan nan nan nan nan nan 1.883388512e+04 1.883388512e+04 nan nan 0.80 nan nan nan nan nan nan 1.642519478e+04 1.642519478e+04 nan nan 0.82 nan nan nan nan nan nan 1.433051964e+04 1.433051964e+04 nan nan 0.84 nan nan nan nan 1.251904367e+04 1.251904367e+04 1.250774150e+04 1.250774150e+04 nan nan 0.86 nan nan nan nan 1.093214462e+04 1.093214462e+04 1.092076746e+04 1.092076746e+04 nan nan 0.88 nan nan nan nan 9.549225436e+03 9.549225436e+03 9.537928592e+03 9.537928592e+03 nan nan 0.90 nan nan nan nan 8.344120392e+03 8.344120392e+03 8.332670347e+03 8.332670347e+03 nan nan 0.92 nan nan nan nan 7.293039037e+03 7.293039037e+03 7.281544127e+03 7.281544127e+03 nan nan 0.94 9.775988994e+03 9.775988994e+03 nan nan 6.375440025e+03 6.375440025e+03 6.364312819e+03 6.364312819e+03 nan nan 0.96 8.542755079e+03 8.542755079e+03 nan nan 5.574040486e+03 5.574040486e+03 5.563555981e+03 5.563555981e+03 nan nan 0.98 7.466564615e+03 7.466564615e+03 nan nan 4.874009373e+03 4.874009373e+03 4.864354247e+03 4.864354247e+03 nan nan 1.00 6.527030127e+03 6.527030127e+03 nan nan 4.262425359e+03 4.262425359e+03 4.253693461e+03 4.253693461e+03 nan nan 1.02 5.707037962e+03 5.707037962e+03 nan nan 3.727977120e+03 3.727977120e+03 3.720055506e+03 3.720055506e+03 nan nan 1.04 4.990987990e+03 4.990987990e+03 nan nan 3.260867459e+03 3.260867459e+03 3.253835372e+03 3.253835372e+03 nan nan 1.06 4.364954069e+03 4.364954069e+03 nan nan 2.852864442e+03 2.852864442e+03 2.846642073e+03 2.846642073e+03 nan nan 1.08 3.817500280e+03 3.817500280e+03 5.202815292e+03 5.202815292e+03 2.496010199e+03 2.496010199e+03 2.490101097e+03 2.490101097e+03 5.342064852e+03 5.342064852e+03 1.10 3.338854555e+03 3.338854555e+03 4.554058157e+03 4.554058157e+03 2.184212331e+03 2.184212331e+03 2.178554226e+03 2.178554226e+03 4.677674410e+03 4.677674410e+03 1.12 2.920323927e+03 2.920323927e+03 3.986849262e+03 3.986849262e+03 1.911748158e+03 1.911748158e+03 1.906183266e+03 1.906183266e+03 4.095982934e+03 4.095982934e+03 1.14 2.554513973e+03 2.554513973e+03 3.490272930e+03 3.490272930e+03 1.673224911e+03 1.673224911e+03 1.668156367e+03 1.668156367e+03 3.587036348e+03 3.587036348e+03 1.16 2.234455101e+03 2.234455101e+03 3.055563759e+03 3.055563759e+03 1.464516746e+03 1.464516746e+03 1.460077675e+03 1.460077675e+03 3.141642922e+03 3.141642922e+03 1.18 1.954482631e+03 1.954482631e+03 2.675883087e+03 2.675883087e+03 1.282364910e+03 1.282364910e+03 1.278329750e+03 1.278329750e+03 2.751977658e+03 2.751977658e+03 1.20 1.709525584e+03 1.709525584e+03 2.343518189e+03 2.343518189e+03 1.122938276e+03 1.122938276e+03 1.119136740e+03 1.119136740e+03 2.410338674e+03 2.410338674e+03 1.22 1.495637091e+03 1.495637091e+03 2.052180903e+03 2.052180903e+03 9.832357048e+02 9.832357048e+02 9.796663974e+02 9.796663974e+02 2.111535233e+03 2.111535233e+03 1.24 1.308347257e+03 1.308347257e+03 1.796915435e+03 1.796915435e+03 8.608642298e+02 8.608642298e+02 8.575570162e+02 8.575570162e+02 1.849785033e+03 1.849785033e+03 1.26 1.144738057e+03 1.144738057e+03 1.573455053e+03 1.573455053e+03 7.537071763e+02 7.537071763e+02 7.506514615e+02 7.506514615e+02 1.620434804e+03 1.620434804e+03 1.28 1.001748659e+03 1.001748659e+03 1.377694913e+03 1.377694913e+03 6.598112054e+02 6.598112054e+02 6.570282419e+02 6.570282419e+02 1.419869925e+03 1.419869925e+03 1.30 8.767118095e+02 8.767118095e+02 1.206120625e+03 1.206120625e+03 5.775455326e+02 5.775455326e+02 5.749650866e+02 5.749650866e+02 1.244193497e+03 1.244193497e+03 1.32 7.671921927e+02 7.671921927e+02 1.055851834e+03 1.055851834e+03 5.055098761e+02 5.055098761e+02 5.030932139e+02 5.030932139e+02 1.090190752e+03 1.090190752e+03 1.34 6.714445983e+02 6.714445983e+02 9.241495843e+02 9.241495843e+02 4.423607753e+02 4.423607753e+02 4.401563679e+02 4.401563679e+02 9.550272514e+02 9.550272514e+02 1.36 5.877332334e+02 5.877332334e+02 8.086613915e+02 8.086613915e+02 3.869484949e+02 3.869484949e+02 3.850233794e+02 3.850233794e+02 8.365527763e+02 8.365527763e+02 1.38 5.143453160e+02 5.143453160e+02 7.075758614e+02 7.075758614e+02 3.384380347e+02 3.384380347e+02 3.367313683e+02 3.367313683e+02 7.327171388e+02 7.327171388e+02 1.40 4.499922978e+02 4.499922978e+02 6.190752679e+02 6.190752679e+02 2.959842941e+02 2.959842941e+02 2.944456250e+02 2.944456250e+02 6.417503462e+02 6.417503462e+02 1.42 3.936679970e+02 3.936679970e+02 5.414724936e+02 5.414724936e+02 2.587446705e+02 2.587446705e+02 2.574163018e+02 2.574163018e+02 5.620167115e+02 5.620167115e+02 1.44 3.443790399e+02 3.443790399e+02 4.734205572e+02 4.734205572e+02 2.260460285e+02 2.260460285e+02 2.249142683e+02 2.249142683e+02 4.921394340e+02 4.921394340e+02 1.46 3.011182952e+02 3.011182952e+02 4.137330763e+02 4.137330763e+02 1.973266477e+02 1.973266477e+02 1.963958582e+02 1.963958582e+02 4.308482891e+02 4.308482891e+02 1.48 2.632333866e+02 2.632333866e+02 3.616528592e+02 3.616528592e+02 1.721555025e+02 1.721555025e+02 1.714014955e+02 1.714014955e+02 3.771465528e+02 3.771465528e+02 1.50 2.301163240e+02 2.301163240e+02 3.160557908e+02 3.160557908e+02 1.501583370e+02 1.501583370e+02 1.495593727e+02 1.495593727e+02 3.300732869e+02 3.300732869e+02 1.52 2.011098542e+02 2.011098542e+02 2.762309401e+02 2.762309401e+02 1.309426671e+02 1.309426671e+02 1.304458548e+02 1.304458548e+02 2.888141202e+02 2.888141202e+02 1.54 1.756886107e+02 1.756886107e+02 2.414284769e+02 2.414284769e+02 1.141328475e+02 1.141328475e+02 1.136863175e+02 1.136863175e+02 2.525880702e+02 2.525880702e+02 1.56 1.534144939e+02 1.534144939e+02 2.109613487e+02 2.109613487e+02 9.939985886e+01 9.939985886e+01 9.900014346e+01 9.900014346e+01 2.208316998e+02 2.208316998e+02 1.58 1.338878904e+02 1.338878904e+02 1.842546324e+02 1.842546324e+02 8.647506232e+01 8.647506232e+01 8.611457643e+01 8.611457643e+01 1.929742207e+02 1.929742207e+02 1.60 1.167948027e+02 1.167948027e+02 1.608449723e+02 1.608449723e+02 7.514499055e+01 7.514499055e+01 7.482610987e+01 7.482610987e+01 1.685196051e+02 1.685196051e+02 1.62 1.018562799e+02 1.018562799e+02 1.404042431e+02 1.404042431e+02 6.525465616e+01 6.525465616e+01 6.496881189e+01 6.496881189e+01 1.471013268e+02 1.471013268e+02 1.64 8.877869220e+01 8.877869220e+01 1.226067817e+02 1.226067817e+02 5.664982139e+01 5.664982139e+01 5.637852203e+01 5.637852203e+01 1.283421155e+02 1.283421155e+02 1.66 7.729836022e+01 7.729836022e+01 1.070349705e+02 1.070349705e+02 4.912624760e+01 4.912624760e+01 4.887934431e+01 4.887934431e+01 1.119469371e+02 1.119469371e+02 1.68 6.722033726e+01 6.722033726e+01 9.331691482e+01 9.331691482e+01 4.249999671e+01 4.249999671e+01 4.229869602e+01 4.229869602e+01 9.750346434e+01 9.750346434e+01 1.70 5.840416737e+01 5.840416737e+01 8.126330772e+01 8.126330772e+01 3.668059665e+01 3.668059665e+01 3.652576398e+01 3.652576398e+01 8.487080002e+01 8.487080002e+01 1.72 5.070983913e+01 5.070983913e+01 7.074839129e+01 7.074839129e+01 3.156379144e+01 3.156379144e+01 3.137779219e+01 3.137779219e+01 7.382075371e+01 7.382075371e+01 1.74 4.399101860e+01 4.399101860e+01 6.153105441e+01 6.153105441e+01 2.688941999e+01 2.688941999e+01 2.676470355e+01 2.676470355e+01 6.421993037e+01 6.421993037e+01 1.76 3.810013171e+01 3.810013171e+01 5.340438757e+01 5.340438757e+01 2.279887995e+01 2.279887995e+01 2.274475572e+01 2.274475572e+01 5.587817354e+01 5.587817354e+01 1.78 3.290932811e+01 3.290932811e+01 4.624798930e+01 4.624798930e+01 1.922256114e+01 1.922256114e+01 1.923441849e+01 1.923441849e+01 4.858743207e+01 4.858743207e+01 1.80 2.832353164e+01 2.832353164e+01 3.999920586e+01 3.999920586e+01 1.611621828e+01 1.611621828e+01 1.616411302e+01 1.616411302e+01 4.223674401e+01 4.223674401e+01 1.82 2.428502451e+01 2.428502451e+01 3.454142888e+01 3.454142888e+01 1.342437206e+01 1.342437206e+01 1.350639961e+01 1.350639961e+01 3.666264798e+01 3.666264798e+01 1.84 2.075926301e+01 2.075926301e+01 2.976790006e+01 2.976790006e+01 1.109180116e+01 1.109180116e+01 1.120779846e+01 1.120779846e+01 3.176442051e+01 3.176442051e+01 1.86 1.769800352e+01 1.769800352e+01 2.560074646e+01 2.560074646e+01 9.073540323e+00 9.073540323e+00 9.210375861e+00 9.210375861e+00 2.746073078e+01 2.746073078e+01 1.88 1.503339946e+01 1.503339946e+01 2.196531528e+01 2.196531528e+01 7.328886158e+00 7.328886158e+00 7.447583262e+00 7.447583262e+00 2.369158012e+01 2.369158012e+01 1.90 1.269980087e+01 1.269980087e+01 1.879751528e+01 1.879751528e+01 5.823723303e+00 5.823723303e+00 5.766343018e+00 5.766343018e+00 2.040222658e+01 2.040222658e+01 1.92 1.064085275e+01 1.064085275e+01 1.606349126e+01 1.606349126e+01 4.383891207e+00 4.383891207e+00 4.320176106e+00 4.320176106e+00 1.753268138e+01 1.753268138e+01 1.94 8.819250819e+00 8.819250819e+00 1.372495526e+01 1.372495526e+01 3.178434852e+00 3.178434852e+00 3.095399308e+00 3.095399308e+00 1.504074486e+01 1.504074486e+01 1.96 7.135670471e+00 7.135670471e+00 1.171688214e+01 1.171688214e+01 2.159471869e+00 2.159471869e+00 2.046912609e+00 2.046912609e+00 1.289931733e+01 1.289931733e+01 1.98 5.497583272e+00 5.497583272e+00 9.953662851e+00 9.953662851e+00 1.249541886e+00 1.249541886e+00 1.133372896e+00 1.133372896e+00 1.095721110e+01 1.095721110e+01 2.00 4.063261810e+00 4.063261810e+00 8.373901772e+00 8.373901772e+00 3.998743185e-01 3.998743185e-01 3.110727716e-01 3.110727716e-01 9.220955960e+00 9.220955960e+00 2.02 2.824990895e+00 2.824990895e+00 6.981846910e+00 6.981846910e+00 -3.780776196e-01 -3.780776196e-01 -4.375191410e-01 -4.375191410e-01 7.685429604e+00 7.685429604e+00 2.04 1.769354396e+00 1.769354396e+00 5.786888519e+00 5.786888519e+00 -1.070401309e+00 -1.070401309e+00 -1.108819368e+00 -1.108819368e+00 6.337404848e+00 6.337404848e+00 2.06 8.667170672e-01 8.667170672e-01 4.760072138e+00 4.760072138e+00 -1.682628565e+00 -1.682628565e+00 -1.705396560e+00 -1.705396560e+00 5.175021139e+00 5.175021139e+00 2.08 9.249026406e-02 9.249026406e-02 3.856454808e+00 3.856454808e+00 -2.230701151e+00 -2.230701151e+00 -2.244031126e+00 -2.244031126e+00 4.188092065e+00 4.188092065e+00 2.10 -5.611503835e-01 -5.611503835e-01 3.053985715e+00 3.053985715e+00 -2.725174588e+00 -2.725174588e+00 -2.736623193e+00 -2.736623193e+00 3.357865769e+00 3.357865769e+00 2.12 -1.095861824e+00 -1.095861824e+00 2.344920121e+00 2.344920121e+00 -3.157702700e+00 -3.157702700e+00 -3.176600446e+00 -3.176600446e+00 2.655553193e+00 2.655553193e+00 2.14 -1.573030589e+00 -1.573030589e+00 1.620001965e+00 1.620001965e+00 -3.532718945e+00 -3.532718945e+00 -3.561961107e+00 -3.561961107e+00 1.952678617e+00 1.952678617e+00 2.16 -2.098775942e+00 -2.098775942e+00 9.532263037e-01 9.532263037e-01 -3.821902546e+00 -3.821902546e+00 -3.883340005e+00 -3.883340005e+00 1.361011497e+00 1.361011497e+00 2.18 -2.546013820e+00 -2.546013820e+00 1.914409510e-01 1.914409510e-01 -4.040738830e+00 -4.040738830e+00 -4.109851038e+00 -4.109851038e+00 8.361263230e-01 8.361263230e-01 2.20 -2.924664860e+00 -2.924664860e+00 -5.508561549e-01 -5.508561549e-01 -4.209129299e+00 -4.209129299e+00 -4.279597460e+00 -4.279597460e+00 3.655343874e-01 3.655343874e-01 2.22 -3.275474510e+00 -3.275474510e+00 -1.203178458e+00 -1.203178458e+00 -4.328804672e+00 -4.328804672e+00 -4.395551434e+00 -4.395551434e+00 -6.030761759e-02 -6.030761758e-02 2.24 -3.526760272e+00 -3.526760272e+00 -1.655081464e+00 -1.655081464e+00 -4.384348723e+00 -4.384348723e+00 -4.439897107e+00 -4.439897107e+00 -3.699334479e-01 -3.699334479e-01 2.26 -3.744047819e+00 -3.744047819e+00 -2.013317182e+00 -2.013317182e+00 -4.421374104e+00 -4.421374104e+00 -4.462880665e+00 -4.462880665e+00 -8.620277087e-01 -8.620277087e-01 2.28 -3.936460666e+00 -3.936460666e+00 -2.307571673e+00 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