# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r Hf Hf Hf Nb Hf Ta Hf Ti Hf Zr Nb Nb Nb Ta Nb Ti Nb Zr Ta Ta Ta Ti Ta Zr Ti Ti Ti Zr Zr Zr 0.02 -3.434998266e+02 2.347277157e+03 4.317606128e+03 -2.973035753e+02 3.898201548e+02 1.031338584e+02 5.789341036e+03 8.807171851e+02 1.985081647e+03 3.968742455e+02 4.616460042e+02 1.582507244e+03 3.013353146e+02 2.035193288e+01 2.818972950e+02 0.04 -3.248101688e+02 2.230956752e+03 4.101928173e+03 -2.800885162e+02 3.726280654e+02 9.794412182e+01 5.475005361e+03 8.368374622e+02 1.888235304e+03 3.784656594e+02 4.415389492e+02 1.506743195e+03 2.887876164e+02 2.153924237e+01 2.716522177e+02 0.06 -3.070417150e+02 2.120158592e+03 3.896483272e+03 -2.637809408e+02 3.561725188e+02 9.285628569e+01 5.176980225e+03 7.950722725e+02 1.795909239e+03 3.609075545e+02 4.222264582e+02 1.434403404e+03 2.767315662e+02 2.258761602e+01 2.617570217e+02 0.08 -2.901530234e+02 2.014620389e+03 3.700812235e+03 -2.483373153e+02 3.404222838e+02 8.789190263e+01 4.894447441e+03 7.553160365e+02 1.707893724e+03 3.441499550e+02 4.036839229e+02 1.365345845e+03 2.651486163e+02 2.350607730e+01 2.522002374e+02 0.10 -2.741043874e+02 1.914094257e+03 3.514474391e+03 -2.337161128e+02 3.253474413e+02 8.306674025e+01 4.626629528e+03 7.174697975e+02 1.623990012e+03 3.281476691e+02 3.858863191e+02 1.299432782e+03 2.540209005e+02 2.430317107e+01 2.429707603e+02 0.12 -2.588577667e+02 1.818345449e+03 3.337047122e+03 -2.198777249e+02 3.109193301e+02 7.839193749e+01 4.372787493e+03 6.814405203e+02 1.544009445e+03 3.128596291e+02 3.688084828e+02 1.236530931e+03 2.433312095e+02 2.498698645e+01 2.340578401e+02 0.14 -2.443767214e+02 1.727151291e+03 3.168125373e+03 -2.067843772e+02 2.971104949e+02 7.387494193e+01 4.132218793e+03 6.471405088e+02 1.467772703e+03 2.982483359e+02 3.524253281e+02 1.176511547e+03 2.330629674e+02 2.556517854e+01 2.254510696e+02 0.16 -2.306263487e+02 1.640300275e+03 3.007321113e+03 -1.944000447e+02 2.838946359e+02 6.952027053e+01 3.904255445e+03 6.144869170e+02 1.395109142e+03 2.842793881e+02 3.367120170e+02 1.119250466e+03 2.232002084e+02 2.604498921e+01 2.171403734e+02 0.18 -2.175732213e+02 1.557591262e+03 2.854262790e+03 -1.826903682e+02 2.712465608e+02 6.533012576e+01 3.688262263e+03 5.834013348e+02 1.325856224e+03 2.709210833e+02 3.216440910e+02 1.064628092e+03 2.137275551e+02 2.643326702e+01 2.091159984e+02 0.20 -2.051853290e+02 1.478832798e+03 2.708594767e+03 -1.716225716e+02 2.591421390e+02 6.130489308e+01 3.483635214e+03 5.538094365e+02 1.259859014e+03 2.581440813e+02 3.071975709e+02 1.012529359e+03 2.046301974e+02 2.673648615e+01 2.013685029e+02 0.22 -1.934320218e+02 1.403842508e+03 2.569976760e+03 -1.611653793e+02 2.475582573e+02 5.744354317e+01 3.289799876e+03 5.256406770e+02 1.196969731e+03 2.459211178e+02 2.933490314e+02 9.628436616e+02 1.958938715e+02 2.696076456e+01 1.938887475e+02 0.24 -1.822839559e+02 1.332446555e+03 2.438083267e+03 -1.512889333e+02 2.364727772e+02 5.374395584e+01 3.106209979e+03 4.988280282e+02 1.137047348e+03 2.342267615e+02 2.800756556e+02 9.154647656e+02 1.875048406e+02 2.711188130e+01 1.866678853e+02 0.26 -1.717130410e+02 1.264479161e+03 2.312603015e+03 -1.419647115e+02 2.258644949e+02 5.020318019e+01 2.932346036e+03 4.733077490e+02 1.079957229e+03 2.230372082e+02 2.673552725e+02 8.702907067e+02 1.794498756e+02 2.719529301e+01 1.796973527e+02 0.28 -1.616923898e+02 1.199782168e+03 2.193238405e+03 -1.331654460e+02 2.157131016e+02 4.681764381e+01 2.767714042e+03 4.490191804e+02 1.025570799e+03 2.123301047e+02 2.551663817e+02 8.272236740e+02 1.717162368e+02 2.721614977e+01 1.729688607e+02 0.30 -1.521962701e+02 1.138204640e+03 2.079704968e+03 -1.248650424e+02 2.059991466e+02 4.358331982e+01 2.611844242e+03 4.259045631e+02 9.737652392e+02 2.020843987e+02 2.434881676e+02 7.861698881e+02 1.642916561e+02 2.717931009e+01 1.664743863e+02 0.32 -1.432000578e+02 1.079602500e+03 1.971730847e+03 -1.170385027e+02 1.967040015e+02 4.049586013e+01 2.464289969e+03 4.039088737e+02 9.244232090e+02 1.922802112e+02 2.323005050e+02 7.470394736e+02 1.571643200e+02 2.708935535e+01 1.602061640e+02 0.34 -1.346801922e+02 1.023838189e+03 1.869056271e+03 -1.096618512e+02 1.878098253e+02 3.755070155e+01 2.324626528e+03 3.829796750e+02 8.774325838e+02 1.828987256e+02 2.215839589e+02 7.097463285e+02 1.503228529e+02 2.695060353e+01 1.541566777e+02 0.36 -1.266141329e+02 9.707803572e+02 1.771433066e+03 -1.027120659e+02 1.792995320e+02 3.474314956e+01 2.192450145e+03 3.630669804e+02 8.326862126e+02 1.739220938e+02 2.113197785e+02 6.742079921e+02 1.437563017e+02 2.676712229e+01 1.483186531e+02 0.38 -1.189803187e+02 9.203035688e+02 1.678624167e+03 -9.616701851e+01 1.711567587e+02 3.206844424e+01 2.067376963e+03 3.441231278e+02 7.900816906e+02 1.653333540e+02 2.014898872e+02 6.403455134e+02 1.374541198e+02 2.654274147e+01 1.426850499e+02 0.40 -1.117581272e+02 8.722880279e+02 1.590403150e+03 -9.000542370e+01 1.633658351e+02 2.952181207e+01 1.949042089e+03 3.261026634e+02 7.495211439e+02 1.571163601e+02 1.920768707e+02 6.080833199e+02 1.314061528e+02 2.628106505e+01 1.372490546e+02 0.42 -1.049278370e+02 8.266193213e+02 1.506553786e+03 -8.420680077e+01 1.559117549e+02 2.709850588e+01 1.837098680e+03 3.089622340e+02 7.109110272e+02 1.492557202e+02 1.830639615e+02 5.773490889e+02 1.256026241e+02 2.598548252e+01 1.320040730e+02 0.44 -9.847059083e+01 7.831881740e+02 1.426869603e+03 -7.875144896e+01 1.487801473e+02 2.479383568e+01 1.731217082e+03 2.926604853e+02 6.741619320e+02 1.417367422e+02 1.744350224e+02 5.480736209e+02 1.200341211e+02 2.565917971e+01 1.269437239e+02 0.46 -9.236835988e+01 7.418902187e+02 1.351153467e+03 -7.362043735e+01 1.419572509e+02 2.260319212e+01 1.631084000e+03 2.771579672e+02 6.391884046e+02 1.345453872e+02 1.661745296e+02 5.201907156e+02 1.146915821e+02 2.530514920e+01 1.220618318e+02 0.48 -8.660391015e+01 7.026257775e+02 1.279217183e+03 -6.879560907e+01 1.354298872e+02 2.052206382e+01 1.536401716e+03 2.624170444e+02 6.059087728e+02 1.276682270e+02 1.582675533e+02 4.936370522e+02 1.095662831e+02 2.492620013e+01 1.173524208e+02 0.50 -8.116076956e+01 6.652996532e+02 1.210881104e+03 -6.425959762e+01 1.291854369e+02 1.854605017e+01 1.446887336e+03 2.484018118e+02 5.742449814e+02 1.210924075e+02 1.506997397e+02 4.683520718e+02 1.046498263e+02 2.452496768e+01 1.128097082e+02 0.52 -7.602319658e+01 6.298209318e+02 1.145973765e+03 -5.999585229e+01 1.232118155e+02 1.667087032e+01 1.362272078e+03 2.350780149e+02 5.441224349e+02 1.148056151e+02 1.434572919e+02 4.442778648e+02 9.993412739e+01 2.410392201e+01 1.084280983e+02 0.54 -7.117615014e+01 5.961027940e+02 1.084331522e+03 -5.598866758e+01 1.174974509e+02 1.489236912e+01 1.282300590e+03 2.224129738e+02 5.154698478e+02 1.087960472e+02 1.365269504e+02 4.213590611e+02 9.541140443e+01 2.366537679e+01 1.042021766e+02 0.56 -6.660526048e+01 5.640623347e+02 1.025798208e+03 -5.222321067e+01 1.120312616e+02 1.320652082e+01 1.206730303e+03 2.103755113e+02 4.882191013e+02 1.030523853e+02 1.298959750e+02 3.995427243e+02 9.107416689e+01 2.321149744e+01 1.001267041e+02 0.58 -6.229680137e+01 5.336203920e+02 9.702248139e+02 -4.868554104e+01 1.068026358e+02 1.160943092e+01 1.135330810e+03 1.989358844e+02 4.623051063e+02 9.756377026e+01 1.235521258e+02 3.787782500e+02 8.691520489e+01 2.274430882e+01 9.619661167e+01 0.60 -5.823766337e+01 5.047013826e+02 9.174691639e+02 -4.536261670e+01 1.018014114e+02 1.009733655e+01 1.067883281e+03 1.880657193e+02 4.376656729e+02 9.231978038e+01 1.174836450e+02 3.590172676e+02 8.292757896e+01 2.226570268e+01 9.240699473e+01 0.62 -5.441532798e+01 4.772331452e+02 8.673956200e+02 -4.224228300e+01 9.701785642e+01 8.666605841e+00 1.004179894e+03 1.777379494e+02 4.142413849e+02 8.731041057e+01 1.116792392e+02 3.402135459e+02 7.910461015e+01 2.177744468e+01 8.875310805e+01 0.64 -5.081784307e+01 4.511467906e+02 8.198747917e+02 -3.931324271e+01 9.244265072e+01 7.313736304e+00 9.440233111e+02 1.679267557e+02 3.919754803e+02 8.252605355e+01 1.061280621e+02 3.223229021e+02 7.543987046e+01 2.128118116e+01 8.523036065e+01 0.66 -4.743379906e+01 4.263765581e+02 7.747832593e+02 -3.656500763e+01 8.806686813e+01 6.035352738e+00 8.872261576e+02 1.586075109e+02 3.708137364e+02 7.795748224e+01 1.008196973e+02 3.053031148e+02 7.192717369e+01 2.077844549e+01 8.183431097e+01 0.68 -4.425230612e+01 4.028596785e+02 7.320033088e+02 -3.398783525e+01 8.388195927e+01 4.828204592e+00 8.336105425e+02 1.497567254e+02 3.507043601e+02 7.359583334e+01 9.574414252e+01 2.891138398e+02 6.856056654e+01 2.027066420e+01 7.856066209e+01 0.70 -4.126297235e+01 3.805362428e+02 6.914226791e+02 -3.157265509e+01 7.987973526e+01 3.689162944e+00 7.830075944e+02 1.413519955e+02 3.315978830e+02 6.943259205e+01 9.089179326e+01 2.737165303e+02 6.533432007e+01 1.975916275e+01 7.540525718e+01 0.72 -3.845588265e+01 3.593490767e+02 6.529343181e+02 -2.931099031e+01 7.605235183e+01 2.615217336e+00 7.352570198e+02 1.333719549e+02 3.134470604e+02 6.545957765e+01 8.625342773e+01 2.590743592e+02 6.224292147e+01 1.924517107e+01 7.236407500e+01 0.74 -3.582157862e+01 3.392436199e+02 6.164361511e+02 -2.719488022e+01 7.239229420e+01 1.603472387e+00 6.902066832e+02 1.257962273e+02 2.962067751e+02 6.166892985e+01 8.182019200e+01 2.451521451e+02 5.928106611e+01 1.872982884e+01 6.943322566e+01 0.76 -3.335103913e+01 3.201678119e+02 5.818308582e+02 -2.521680860e+01 6.889236262e+01 6.511443066e-01 6.477122080e+02 1.186053819e+02 2.798339450e+02 5.805309603e+01 7.758358575e+01 2.319162816e+02 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4.624290640e+01 1.616703791e+01 5.630650115e+01 0.86 -2.316739605e+01 2.385728348e+02 4.340980674e+02 -1.715809228e+01 5.356294995e+01 -3.309304728e+00 4.690210915e+02 8.780525355e+01 2.096053777e+02 4.235184169e+01 5.907554817e+01 1.749578943e+02 4.395764050e+01 1.566306995e+01 5.396280419e+01 0.88 -2.151223394e+01 2.247083019e+02 4.090468656e+02 -1.586877644e+01 5.088854081e+01 -3.957782093e+00 4.392185134e+02 8.256343901e+01 1.976358401e+02 3.964204976e+01 5.585834444e+01 1.652143614e+02 4.177000490e+01 1.516359201e+01 5.170555263e+01 0.90 -1.996845913e+01 2.115702900e+02 3.853236591e+02 -1.467341618e+01 4.833158500e+01 -4.563496869e+00 4.111485520e+02 7.759359800e+01 1.862821911e+02 3.706186300e+01 5.278707591e+01 1.559606551e+02 3.967610676e+01 1.466918245e+01 4.953176720e+01 0.92 -1.852993775e+01 1.991231393e+02 3.628622283e+02 -1.356665715e+01 4.588695139e+01 -5.128464201e+00 3.847165970e+02 7.288247245e+01 1.755147413e+02 3.460579579e+01 4.985561675e+01 1.471735416e+02 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