# 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 = TaTi # 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 1.706360732e+02 1.706360732e+02 nan nan 0.80 nan nan nan nan 1.623227469e+02 1.623227469e+02 nan nan 0.82 nan nan nan nan 1.543714218e+02 1.543714218e+02 nan nan 0.84 nan nan nan nan 1.467671911e+02 1.467671911e+02 nan nan 0.86 nan nan nan nan 1.394957430e+02 1.394957430e+02 nan nan 0.88 nan nan nan nan 1.325433367e+02 1.325433367e+02 nan nan 0.90 2.072910731e+02 2.072910731e+02 nan nan 1.258967807e+02 1.258967807e+02 nan nan 0.92 1.970766426e+02 1.970766426e+02 nan nan 1.195434110e+02 1.195434110e+02 nan nan 0.94 1.873148607e+02 1.873148607e+02 nan nan 1.134710707e+02 1.134710707e+02 nan nan 0.96 1.779866972e+02 1.779866972e+02 nan nan 1.076680898e+02 1.076680898e+02 nan nan 0.98 1.690738997e+02 1.690738997e+02 3.204203162e+02 3.204203162e+02 1.021232662e+02 1.021232662e+02 nan nan 1.00 1.605589627e+02 1.605589627e+02 3.045347984e+02 3.045347984e+02 9.682584768e+01 9.682584768e+01 3.239729172e+02 3.239729172e+02 1.02 1.524250969e+02 1.524250969e+02 2.893626534e+02 2.893626534e+02 9.176551381e+01 9.176551381e+01 3.083679730e+02 3.083679730e+02 1.04 1.446562008e+02 1.446562008e+02 2.748735110e+02 2.748735110e+02 8.693235925e+01 8.693235925e+01 2.934423135e+02 2.934423135e+02 1.06 1.372368330e+02 1.372368330e+02 2.610382526e+02 2.610382526e+02 8.231687731e+01 8.231687731e+01 2.791679685e+02 2.791679685e+02 1.08 1.301521849e+02 1.301521849e+02 2.478289601e+02 2.478289601e+02 7.790994440e+01 7.790994440e+01 2.655180802e+02 2.655180802e+02 1.10 1.233880561e+02 1.233880561e+02 2.352188682e+02 2.352188682e+02 7.370280487e+01 7.370280487e+01 2.524668605e+02 2.524668605e+02 1.12 1.169308289e+02 1.169308289e+02 2.231823172e+02 2.231823172e+02 6.968705656e+01 6.968705656e+01 2.399895493e+02 2.399895493e+02 1.14 1.107674456e+02 1.107674456e+02 2.116947088e+02 2.116947088e+02 6.585463691e+01 6.585463691e+01 2.280623742e+02 2.280623742e+02 1.16 1.048853854e+02 1.048853854e+02 2.007324631e+02 2.007324631e+02 6.219780955e+01 6.219780955e+01 2.166625122e+02 2.166625122e+02 1.18 9.927264254e+01 9.927264254e+01 1.902729770e+02 1.902729770e+02 5.870915146e+01 5.870915146e+01 2.057680526e+02 2.057680526e+02 1.20 9.391770613e+01 9.391770613e+01 1.802945853e+02 1.802945853e+02 5.538154064e+01 5.538154064e+01 1.953579617e+02 1.953579617e+02 1.22 8.880953954e+01 8.880953954e+01 1.707765225e+02 1.707765225e+02 5.220814417e+01 5.220814417e+01 1.854120480e+02 1.854120480e+02 1.24 8.393756150e+01 8.393756150e+01 1.616988860e+02 1.616988860e+02 4.918240689e+01 4.918240689e+01 1.759109297e+02 1.759109297e+02 1.26 7.929162763e+01 7.929162763e+01 1.530426016e+02 1.530426016e+02 4.629804035e+01 4.629804035e+01 1.668360031e+02 1.668360031e+02 1.28 7.486201270e+01 7.486201270e+01 1.447893893e+02 1.447893893e+02 4.354901232e+01 4.354901232e+01 1.581694118e+02 1.581694118e+02 1.30 7.063939376e+01 7.063939376e+01 1.369217317e+02 1.369217317e+02 4.092953665e+01 4.092953665e+01 1.498940179e+02 1.498940179e+02 1.32 6.661483375e+01 6.661483375e+01 1.294228426e+02 1.294228426e+02 3.843406352e+01 3.843406352e+01 1.419933735e+02 1.419933735e+02 1.34 6.277976593e+01 6.277976593e+01 1.222766371e+02 1.222766371e+02 3.605727010e+01 3.605727010e+01 1.344516936e+02 1.344516936e+02 1.36 5.912597885e+01 5.912597885e+01 1.154677037e+02 1.154677037e+02 3.379405159e+01 3.379405159e+01 1.272538305e+02 1.272538305e+02 1.38 5.564560194e+01 5.564560194e+01 1.089812760e+02 1.089812760e+02 3.163951250e+01 3.163951250e+01 1.203852484e+02 1.203852484e+02 1.40 5.233109165e+01 5.233109165e+01 1.028032071e+02 1.028032071e+02 2.958895844e+01 2.958895844e+01 1.138319997e+02 1.138319997e+02 1.42 4.917521826e+01 4.917521826e+01 9.691994406e+01 9.691994406e+01 2.763788810e+01 2.763788810e+01 1.075807012e+02 1.075807012e+02 1.44 4.617105305e+01 4.617105305e+01 9.131850361e+01 9.131850361e+01 2.578198559e+01 2.578198559e+01 1.016185129e+02 1.016185129e+02 1.46 4.331195611e+01 4.331195611e+01 8.598644892e+01 8.598644892e+01 2.401711306e+01 2.401711306e+01 9.593311572e+01 9.593311572e+01 1.48 4.059156461e+01 4.059156461e+01 8.091186724e+01 8.091186724e+01 2.233930366e+01 2.233930366e+01 9.051269140e+01 9.051269140e+01 1.50 3.800378149e+01 3.800378149e+01 7.608334843e+01 7.608334843e+01 2.074475472e+01 2.074475472e+01 8.534590266e+01 8.534590266e+01 1.52 3.554276471e+01 3.554276471e+01 7.148996443e+01 7.148996443e+01 1.922982122e+01 1.922982122e+01 8.042187419e+01 8.042187419e+01 1.54 3.320291681e+01 3.320291681e+01 6.712124942e+01 6.712124942e+01 1.779100953e+01 1.779100953e+01 7.573017444e+01 7.573017444e+01 1.56 3.097887496e+01 3.097887496e+01 6.296718090e+01 6.296718090e+01 1.642497134e+01 1.642497134e+01 7.126079801e+01 7.126079801e+01 1.58 2.886550141e+01 2.886550141e+01 5.901816146e+01 5.901816146e+01 1.512849794e+01 1.512849794e+01 6.700414883e+01 6.700414883e+01 1.60 2.685787433e+01 2.685787433e+01 5.526500130e+01 5.526500130e+01 1.389851457e+01 1.389851457e+01 6.295102394e+01 6.295102394e+01 1.62 2.495127892e+01 2.495127892e+01 5.169890148e+01 5.169890148e+01 1.273207516e+01 1.273207516e+01 5.909259788e+01 5.909259788e+01 1.64 2.314119906e+01 2.314119906e+01 4.831143781e+01 4.831143781e+01 1.162635713e+01 1.162635713e+01 5.542040775e+01 5.542040775e+01 1.66 2.142330910e+01 2.142330910e+01 4.509454540e+01 4.509454540e+01 1.057865651e+01 1.057865651e+01 5.192633876e+01 5.192633876e+01 1.68 1.979346613e+01 1.979346613e+01 4.204050382e+01 4.204050382e+01 9.586383173e+00 9.586383173e+00 4.860261042e+01 4.860261042e+01 1.70 1.824770248e+01 1.824770248e+01 3.914192293e+01 3.914192293e+01 8.647056300e+00 8.647056300e+00 4.544176325e+01 4.544176325e+01 1.72 1.678221852e+01 1.678221852e+01 3.639172916e+01 3.639172916e+01 7.758300010e+00 7.758300010e+00 4.243664596e+01 4.243664596e+01 1.74 1.539337585e+01 1.539337585e+01 3.378315245e+01 3.378315245e+01 6.917839169e+00 6.917839169e+00 3.958040320e+01 3.958040320e+01 1.76 1.407769060e+01 1.407769060e+01 3.130971369e+01 3.130971369e+01 6.123495363e+00 6.123495363e+00 3.686646370e+01 3.686646370e+01 1.78 1.283182713e+01 1.283182713e+01 2.896521261e+01 2.896521261e+01 5.373183024e+00 5.373183024e+00 3.428852898e+01 3.428852898e+01 1.80 1.165259196e+01 1.165259196e+01 2.674371626e+01 2.674371626e+01 4.664905727e+00 4.664905727e+00 3.184056240e+01 3.184056240e+01 1.82 1.053692787e+01 1.053692787e+01 2.463954787e+01 2.463954787e+01 3.996752616e+00 3.996752616e+00 2.951677872e+01 2.951677872e+01 1.84 9.481908368e+00 9.481908368e+00 2.264727620e+01 2.264727620e+01 3.366894988e+00 3.366894988e+00 2.731163396e+01 2.731163396e+01 1.86 8.484732242e+00 8.484732242e+00 2.076170536e+01 2.076170536e+01 2.773583002e+00 2.773583002e+00 2.521981580e+01 2.521981580e+01 1.88 7.542718431e+00 7.542718431e+00 1.897786494e+01 1.897786494e+01 2.215142524e+00 2.215142524e+00 2.323623424e+01 2.323623424e+01 1.90 6.653301062e+00 6.653301062e+00 1.729100064e+01 1.729100064e+01 1.689972100e+00 1.689972100e+00 2.135601265e+01 2.135601265e+01 1.92 5.814024698e+00 5.814024698e+00 1.569656525e+01 1.569656525e+01 1.196540042e+00 1.196540042e+00 1.957447923e+01 1.957447923e+01 1.94 5.022539768e+00 5.022539768e+00 1.419020996e+01 1.419020996e+01 7.333816364e-01 7.333816364e-01 1.788715870e+01 1.788715870e+01 1.96 4.276598194e+00 4.276598194e+00 1.276777609e+01 1.276777609e+01 2.990964603e-01 2.990964603e-01 1.628976443e+01 1.628976443e+01 1.98 3.574049190e+00 3.574049190e+00 1.142528710e+01 1.142528710e+01 -1.076541976e-01 -1.076541976e-01 1.477819080e+01 1.477819080e+01 2.00 2.912835220e+00 2.912835220e+00 1.015894096e+01 1.015894096e+01 -4.881498184e-01 -4.881498184e-01 1.334850588e+01 1.334850588e+01 2.02 2.290988148e+00 2.290988148e+00 8.965102818e+00 8.965102818e+00 -8.436130287e-01 -8.436130287e-01 1.199694440e+01 1.199694440e+01 2.04 1.706625509e+00 1.706625509e+00 7.840297954e+00 7.840297954e+00 -1.175211900e+00 -1.175211900e+00 1.071990101e+01 1.071990101e+01 2.06 1.157946954e+00 1.157946954e+00 6.781205058e+00 6.781205058e+00 -1.484062152e+00 -1.484062152e+00 9.513923787e+00 9.513923787e+00 2.08 6.432308381e-01 6.432308381e-01 5.784649760e+00 5.784649760e+00 -1.771229276e+00 -1.771229276e+00 8.375708010e+00 8.375708010e+00 2.10 1.608309328e-01 1.608309328e-01 4.847598414e+00 4.847598414e+00 -2.037730593e+00 -2.037730593e+00 7.302090160e+00 7.302090160e+00 2.12 -2.908267134e-01 -2.908267134e-01 3.967152162e+00 3.967152162e+00 -2.284537226e+00 -2.284537226e+00 6.290042182e+00 6.290042182e+00 2.14 -7.132467928e-01 -7.132467928e-01 3.140541227e+00 3.140541227e+00 -2.512576021e+00 -2.512576021e+00 5.336665964e+00 5.336665964e+00 2.16 -1.107867639e+00 -1.107867639e+00 2.365119442e+00 2.365119442e+00 -2.722731406e+00 -2.722731406e+00 4.439188024e+00 4.439188024e+00 2.18 -1.476063995e+00 -1.476063995e+00 1.638359005e+00 1.638359005e+00 -2.915847189e+00 -2.915847189e+00 3.594954425e+00 3.594954425e+00 2.20 -1.819149688e+00 -1.819149688e+00 9.578454516e-01 9.578454516e-01 -3.092728323e+00 -3.092728323e+00 2.801425880e+00 2.801425880e+00 2.22 -2.138380178e+00 -2.138380178e+00 3.212728280e-01 3.212728280e-01 -3.254142623e+00 -3.254142623e+00 2.056173047e+00 2.056173047e+00 2.24 -2.434955010e+00 -2.434955010e+00 -2.735609253e-01 -2.735609253e-01 -3.400822450e+00 -3.400822450e+00 1.356872027e+00 1.356872027e+00 2.26 -2.710020172e+00 -2.710020172e+00 -8.287584132e-01 -8.287584132e-01 -3.533466373e+00 -3.533466373e+00 7.013000230e-01 7.013000230e-01 2.28 -2.964670345e+00 -2.964670345e+00 -1.346327034e+00 -1.346327034e+00 -3.652740812e+00 -3.652740812e+00 8.733118127e-02 8.733118127e-02 2.30 -3.199951067e+00 -3.199951067e+00 -1.828183050e+00 -1.828183050e+00 -3.759281669e+00 -3.759281669e+00 -4.870674014e-01 -4.870674014e-01 2.32 -3.416860814e+00 -3.416860814e+00 -2.276155500e+00 -2.276155500e+00 -3.853695959e+00 -3.853695959e+00 -1.023839520e+00 -1.023839520e+00 2.34 -3.616352984e+00 -3.616352984e+00 -2.691989940e+00 -2.691989940e+00 -3.936563448e+00 -3.936563448e+00 -1.524843541e+00 -1.524843541e+00 2.36 -3.799337812e+00 -3.799337812e+00 -3.077352028e+00 -3.077352028e+00 -4.008438296e+00 -4.008438296e+00 -1.991855936e+00 -1.991855936e+00 2.38 -3.966684196e+00 -3.966684196e+00 -3.433830974e+00 -3.433830974e+00 -4.069850737e+00 -4.069850737e+00 -2.426574688e+00 -2.426574688e+00 2.40 -4.119221458e+00 -4.119221458e+00 -3.762942829e+00 -3.762942829e+00 -4.121308763e+00 -4.121308763e+00 -2.830622540e+00 -2.830622540e+00 2.42 -4.257741023e+00 -4.257741023e+00 -4.066133649e+00 -4.066133649e+00 -4.163299861e+00 -4.163299861e+00 -3.205550130e+00 -3.205550130e+00 2.44 -4.382998042e+00 -4.382998042e+00 -4.344782524e+00 -4.344782524e+00 -4.196292774e+00 -4.196292774e+00 -3.552838995e+00 -3.552838995e+00 2.46 -4.495712931e+00 -4.495712931e+00 -4.600204476e+00 -4.600204476e+00 -4.220739291e+00 -4.220739291e+00 -3.873904453e+00 -3.873904453e+00 2.48 -4.596572861e+00 -4.596572861e+00 -4.833653250e+00 -4.833653250e+00 -4.237076077e+00 -4.237076077e+00 -4.170098374e+00 -4.170098374e+00 2.50 -4.686233184e+00 -4.686233184e+00 -5.046323970e+00 -5.046323970e+00 -4.245726525e+00 -4.245726525e+00 -4.442711834e+00 -4.442711834e+00 2.52 -4.765318795e+00 -4.765318795e+00 -5.239355699e+00 -5.239355699e+00 -4.247102610e+00 -4.247102610e+00 -4.692977668e+00 -4.692977668e+00 2.54 -4.834425441e+00 -4.834425441e+00 -5.413833884e+00 -5.413833884e+00 -4.241606743e+00 -4.241606743e+00 -4.922072913e+00 -4.922072913e+00 2.56 -4.894120979e+00 -4.894120979e+00 -5.570792702e+00 -5.570792702e+00 -4.229633581e+00 -4.229633581e+00 -5.131121162e+00 -5.131121162e+00 2.58 -4.944946575e+00 -4.944946575e+00 -5.711217304e+00 -5.711217304e+00 -4.211571768e+00 -4.211571768e+00 -5.321194814e+00 -5.321194814e+00 2.60 -4.987417863e+00 -4.987417863e+00 -5.836045974e+00 -5.836045974e+00 -4.187805571e+00 -4.187805571e+00 -5.493317242e+00 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