# 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 = NbTa3 # 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 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 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.281013645e+03 nan nan 0.92 1.197389934e+03 nan nan 0.94 1.118919965e+03 nan nan 0.96 1.045299507e+03 nan nan 0.98 9.762416325e+02 1.331844958e+03 nan 1.00 9.114757580e+02 1.250032020e+03 nan 1.02 8.507467491e+02 1.172998592e+03 1.205064516e+03 1.04 7.938140653e+02 1.100475417e+03 1.134223347e+03 1.06 7.404509539e+02 1.032207936e+03 1.067312006e+03 1.08 6.904436862e+02 9.679555111e+02 1.004121700e+03 1.10 6.435908352e+02 9.074906870e+02 9.444543231e+02 1.12 5.997025921e+02 8.505984846e+02 8.881219213e+02 1.14 5.586001191e+02 7.970757390e+02 8.349461952e+02 1.16 5.201149376e+02 7.467304670e+02 7.847580177e+02 1.18 4.840883495e+02 6.993812698e+02 7.373969786e+02 1.20 4.503708898e+02 6.548567663e+02 6.927109510e+02 1.22 4.188218081e+02 6.129950556e+02 6.505556777e+02 1.24 3.893085798e+02 5.736432078e+02 6.107943784e+02 1.26 3.617064424e+02 5.366567823e+02 5.732973755e+02 1.28 3.358979576e+02 5.018993694e+02 5.379417383e+02 1.30 3.117725978e+02 4.692421582e+02 5.046109442e+02 1.32 2.892263544e+02 4.385635255e+02 4.731945569e+02 1.34 2.681613679e+02 4.097486471e+02 4.435879190e+02 1.36 2.484855784e+02 3.826891295e+02 4.156918617e+02 1.38 2.301123950e+02 3.572826607e+02 3.894124266e+02 1.40 2.129603838e+02 3.334326798e+02 3.646606020e+02 1.42 1.969529727e+02 3.110480639e+02 3.413520728e+02 1.44 1.820181726e+02 2.900428315e+02 3.194069808e+02 1.46 1.680883141e+02 2.703358620e+02 2.987496990e+02 1.48 1.550997989e+02 2.518506293e+02 2.793086153e+02 1.50 1.429928650e+02 2.345149504e+02 2.610159274e+02 1.52 1.317113643e+02 2.182607471e+02 2.438074485e+02 1.54 1.212025538e+02 2.030238199e+02 2.276224213e+02 1.56 1.114168972e+02 1.887436350e+02 2.124033423e+02 1.58 1.023078786e+02 1.753631215e+02 1.980957943e+02 1.60 9.383182614e+01 1.628284805e+02 1.846482872e+02 1.62 8.594774541e+01 1.510890034e+02 1.720121072e+02 1.64 7.861716270e+01 1.400969014e+02 1.601411728e+02 1.66 7.180397675e+01 1.298071424e+02 1.489918983e+02 1.68 6.547431897e+01 1.201772980e+02 1.385230644e+02 1.70 5.959642156e+01 1.111673983e+02 1.286956952e+02 1.72 5.414049314e+01 1.027397945e+02 1.194729405e+02 1.74 4.907860140e+01 9.485902901e+01 1.108199655e+02 1.76 4.438456251e+01 8.749171253e+01 1.027038446e+02 1.78 4.003383672e+01 8.060640791e+01 9.509346182e+01 1.80 3.600343009e+01 7.417352029e+01 8.795941522e+01 1.82 3.227180170e+01 6.816519308e+01 8.127392669e+01 1.84 2.881877631e+01 6.255520980e+01 7.501075621e+01 1.86 2.562546199e+01 5.731890123e+01 6.914512051e+01 1.88 2.267417250e+01 5.243305751e+01 6.365361569e+01 1.90 1.994835419e+01 4.787584527e+01 5.851414395e+01 1.92 1.743251712e+01 4.362672916e+01 5.370584406e+01 1.94 1.511217018e+01 3.966639767e+01 4.920902519e+01 1.96 1.297376003e+01 3.597669324e+01 4.500510446e+01 1.98 1.100461353e+01 3.254054599e+01 4.107654733e+01 2.00 9.192883597e+00 2.934191119e+01 3.740681133e+01 2.02 7.527498246e+00 2.636571033e+01 3.398029260e+01 2.04 5.998112583e+00 2.359777525e+01 3.078227513e+01 2.06 4.595063666e+00 2.102479549e+01 2.779888267e+01 2.08 3.309328024e+00 1.863426861e+01 2.501703325e+01 2.10 2.132481694e+00 1.641445315e+01 2.242439580e+01 2.12 1.056662631e+00 1.435432434e+01 2.000934931e+01 2.14 7.453536696e-02 1.244353228e+01 1.776094392e+01 2.16 -8.207422261e-01 1.067236237e+01 1.566886412e+01 2.18 -1.635550179e+00 9.031698071e+00 1.372339393e+01 2.20 -2.375835788e+00 7.512985739e+00 1.191538379e+01 2.22 -3.047141213e+00 6.108201390e+00 1.023621925e+01 2.24 -3.654629402e+00 4.809819442e+00 8.677791378e+00 2.26 -4.203108447e+00 3.610783133e+00 7.232468605e+00 2.28 -4.697054463e+00 2.504476681e+00 5.893070144e+00 2.30 -5.140633062e+00 1.484699024e+00 4.652840822e+00 2.32 -5.537719523e+00 5.456390232e-01 3.505427188e+00 2.34 -5.891917723e+00 -3.181478732e-01 2.444854967e+00 2.36 -6.206577897e+00 -1.111761643e+00 1.465507685e+00 2.38 -6.484813308e+00 -1.839978461e+00 5.621064208e-01 2.40 -6.729515882e+00 -2.507270226e+00 -2.703093016e-01 2.42 -6.943370872e+00 -3.117823007e+00 -1.036399641e+00 2.44 -7.128870606e+00 -3.675554402e+00 -1.740541579e+00 2.46 -7.288327377e+00 -4.184129870e+00 -2.386845092e+00 2.48 -7.423885526e+00 -4.646978159e+00 -2.979168510e+00 2.50 -7.537532754e+00 -5.067303654e+00 -3.521132995e+00 2.52 -7.631110736e+00 -5.448052715e+00 -4.016136230e+00 2.54 -7.706325042e+00 -5.791935090e+00 -4.467365397e+00 2.56 -7.764754443e+00 -6.101490098e+00 -4.877809396e+00 2.58 -7.807857359e+00 -6.379098974e+00 -5.250270422e+00 2.60 -7.836901301e+00 -6.626994130e+00 -5.587374905e+00 2.62 -7.852964306e+00 -6.847267878e+00 -5.891583821e+00 2.64 -7.857050160e+00 -7.041880688e+00 -6.165202454e+00 2.66 -7.850099642e+00 -7.212668974e+00 -6.410389618e+00 2.68 -7.832994204e+00 -7.361352443e+00 -6.629166333e+00 2.70 -7.806559445e+00 -7.489541033e+00 -6.823424061e+00 2.72 -7.771568386e+00 -7.598741463e+00 -6.994932443e+00 2.74 -7.728744560e+00 -7.690363401e+00 -7.145346616e+00 2.76 -7.678764933e+00 -7.765725299e+00 -7.276214124e+00 2.78 -7.622262649e+00 -7.826059880e+00 -7.388981420e+00 2.80 -7.559829636e+00 -7.872519325e+00 -7.485000014e+00 2.82 -7.492019044e+00 -7.906180158e+00 -7.565532267e+00 2.84 -7.419346747e+00 -7.928047848e+00 -7.631756846e+00 2.86 -7.342249466e+00 -7.939061156e+00 -7.684773880e+00 2.88 -7.261070907e+00 -7.940096029e+00 -7.725609519e+00 2.90 -7.176548254e+00 -7.931941510e+00 -7.755178593e+00 2.92 -7.088953560e+00 -7.915279182e+00 -7.774252627e+00 2.94 -6.998606397e+00 -7.890743616e+00 -7.783549458e+00 2.96 -6.905846301e+00 -7.858932259e+00 -7.783747038e+00 2.98 -6.810989213e+00 -7.820407447e+00 -7.775485521e+00 3.00 -6.714328926e+00 -7.775698324e+00 -7.759369233e+00 3.02 -6.616138438e+00 -7.725295459e+00 -7.735968548e+00 3.04 -6.516671237e+00 -7.669579139e+00 -7.705821673e+00 3.06 -6.416162499e+00 -7.608961470e+00 -7.669436333e+00 3.08 -6.314830229e+00 -7.544210221e+00 -7.627291380e+00 3.10 -6.212876329e+00 -7.475487101e+00 -7.579838320e+00 3.12 -6.110487604e+00 -7.403152362e+00 -7.527502754e+00 3.14 -6.007836709e+00 -7.327548480e+00 -7.470685757e+00 3.16 -5.905083046e+00 -7.248996814e+00 -7.409765183e+00 3.18 -5.802373601e+00 -7.167798776e+00 -7.345096897e+00 3.20 -5.699843733e+00 -7.084236939e+00 -7.277015957e+00 3.22 -5.597617925e+00 -6.998576090e+00 -7.205837725e+00 3.24 -5.495810477e+00 -6.911064216e+00 -7.131858928e+00 3.26 -5.394526172e+00 -6.821933451e+00 -7.055358659e+00 3.28 -5.293860891e+00 -6.731400962e+00 -6.976599332e+00 3.30 -5.193902197e+00 -6.639669792e+00 -6.895827587e+00 3.32 -5.094729887e+00 -6.546929654e+00 -6.813275145e+00 3.34 -4.996416504e+00 -6.453357690e+00 -6.729159622e+00 3.36 -4.899027823e+00 -6.359119178e+00 -6.643685304e+00 3.38 -4.802623308e+00 -6.264368213e+00 -6.557043874e+00 3.40 -4.707256539e+00 -6.169248340e+00 -6.469415109e+00 3.42 -4.612975616e+00 -6.073893161e+00 -6.380967538e+00 3.44 -4.519823536e+00 -5.978426904e+00 -6.291859065e+00 3.46 -4.427838552e+00 -5.882964966e+00 -6.202237561e+00 3.48 -4.337054500e+00 -5.787614422e+00 -6.112109224e+00 3.50 -4.247501121e+00 -5.692474506e+00 -6.018403256e+00 3.52 -4.159204348e+00 -5.597637072e+00 -5.913859956e+00 3.54 -4.072186589e+00 -5.503187025e+00 -5.812686769e+00 3.56 -3.986466981e+00 -5.409202727e+00 -5.723255280e+00 3.58 -3.902061637e+00 -5.315756383e+00 -5.634001012e+00 3.60 -3.818983873e+00 -5.222914409e+00 -5.545015425e+00 3.62 -3.737244421e+00 -5.130737775e+00 -5.456383754e+00 3.64 -3.656851635e+00 -5.039282330e+00 -5.368185363e+00 3.66 -3.577811673e+00 -4.948599112e+00 -5.280494092e+00 3.68 -3.500128679e+00 -4.858734637e+00 -5.193378568e+00 3.70 -3.423804944e+00 -4.769731174e+00 -5.106902514e+00 3.72 -3.348841065e+00 -4.681627007e+00 -5.021125032e+00 3.74 -3.275236087e+00 -4.594456679e+00 -4.936100876e+00 3.76 -3.202987641e+00 -4.508251221e+00 -4.851880703e+00 3.78 -3.132092070e+00 -4.423038376e+00 -4.768511318e+00 3.80 -3.062544549e+00 -4.338842801e+00 -4.686035898e+00 3.82 -2.994339194e+00 -4.255686263e+00 -4.604494206e+00 3.84 -2.927469168e+00 -4.173587827e+00 -4.523922789e+00 3.86 -2.861926777e+00 -4.092564023e+00 -4.444355170e+00 3.88 -2.797703557e+00 -4.012629015e+00 -4.365822022e+00 3.90 -2.734790365e+00 -3.933794754e+00 -4.288351331e+00 3.92 -2.673177450e+00 -3.856071126e+00 -4.211968551e+00 3.94 -2.612854529e+00 -3.779466085e+00 -4.136696742e+00 3.96 -2.553810852e+00 -3.703985787e+00 -4.062556707e+00 3.98 -2.496035266e+00 -3.629634710e+00 -3.989567104e+00 4.00 -2.439516271e+00 -3.556415774e+00 -3.917744562e+00 4.02 -2.382289736e+00 -3.484330441e+00 -3.847103773e+00 4.04 -2.293412754e+00 -3.413378827e+00 -3.777657586e+00 4.06 -1.971353354e+00 -3.343559794e+00 -3.709417076e+00 4.08 -1.234842693e+00 -3.274871039e+00 -3.642391611e+00 4.10 -1.198385396e+00 -3.207309184e+00 -3.576588906e+00 4.12 -1.170126904e+00 -3.140869855e+00 -3.512015065e+00 4.14 -1.142911488e+00 -3.075547758e+00 -3.448674601e+00 4.16 -1.116650422e+00 -3.011336748e+00 -3.386570462e+00 4.18 -1.091261738e+00 -2.948229902e+00 -3.325704018e+00 4.20 -1.066670758e+00 -2.886219577e+00 -3.266075060e+00 4.22 -1.042810353e+00 -2.825297472e+00 -3.207681758e+00 4.24 -1.019620945e+00 -2.765454682e+00 -3.150520623e+00 4.26 -9.970502908e-01 -2.705308075e+00 -3.094586439e+00 4.28 -9.750530887e-01 -2.617135364e+00 -3.039872183e+00 4.30 -9.535904443e-01 -2.426037416e+00 -2.986368925e+00 4.32 -9.326292482e-01 -2.113733009e+00 -2.934065711e+00 4.34 -9.121414996e-01 -1.991962720e+00 -2.882949424e+00 4.36 -8.921036150e-01 -1.949486852e+00 -2.833004629e+00 4.38 -8.724957523e-01 -1.907813066e+00 -2.784213405e+00 4.40 -8.515048938e-01 -1.866930717e+00 -2.736555160e+00 4.42 -7.979090094e-01 -1.826829052e+00 -2.690006430e+00 4.44 -1.174088862e+00 -1.787497233e+00 -2.644540687e+00 4.46 -7.433305286e-01 -1.748924348e+00 -2.600128133e+00 4.48 -5.497044741e-01 -1.711099433e+00 -2.556735513e+00 4.50 -5.364629306e-01 -1.674011488e+00 -2.514325951e+00 4.52 -5.235048247e-01 -1.637649488e+00 -2.472858814e+00 4.54 -5.108255991e-01 -1.602002400e+00 -2.432289639e+00 4.56 -4.984206978e-01 -1.567059194e+00 -2.392570122e+00 4.58 -4.862855706e-01 -1.532808855e+00 -2.353648204e+00 4.60 -4.744156776e-01 -1.499240394e+00 -2.315468275e+00 4.62 -4.628064928e-01 -1.466342857e+00 -2.277971504e+00 4.64 -4.514535083e-01 -1.434105338e+00 -2.241096342e+00 4.66 -4.403522373e-01 -1.402516983e+00 -2.204779191e+00 4.68 -4.294982178e-01 -1.371567000e+00 -2.168955258e+00 4.70 -4.188870151e-01 -1.341244666e+00 -2.133559596e+00 4.72 -4.085142251e-01 -1.311539334e+00 -2.098528318e+00 4.74 -3.983754764e-01 -1.282440438e+00 -2.063799958e+00 4.76 -3.884664333e-01 -1.253937501e+00 -2.029316922e+00 4.78 -3.787827973e-01 -1.226020137e+00 -1.995026993e+00 4.80 -3.693203096e-01 -1.198678057e+00 -1.960884780e+00 4.82 -3.600747529e-01 -1.171901075e+00 -1.926853052e+00 4.84 -3.510419531e-01 -1.145679108e+00 -1.892903845e+00 4.86 -3.422177805e-01 -1.120002183e+00 -1.859019258e+00 4.88 -3.335981518e-01 -1.094860436e+00 -1.825191874e+00 4.90 -3.251790310e-01 -1.070244120e+00 -1.791424733e+00 4.92 -3.161328507e-01 -1.043263486e+00 -1.753276221e+00 4.94 -2.961502507e-01 -9.778092906e-01 -1.654494591e+00 4.96 -2.398482687e-01 -7.859004992e-01 -1.353585144e+00 4.98 -1.221665061e-01 -3.890798110e-01 -7.012503158e-01 5.00 -5.878166274e-23 -2.368818820e-22 -2.496015579e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00