# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = Cr3Fe # 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 2024-11-27 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 2.943689387e+04 nan nan 0.92 2.683221978e+04 nan nan 0.94 2.446795540e+04 nan nan 0.96 2.231853494e+04 nan nan 0.98 2.036282098e+04 nan nan 1.00 1.858062298e+04 2.721739953e+04 3.064621381e+04 1.02 1.695317613e+04 2.500045810e+04 2.820616535e+04 1.04 1.546419981e+04 2.296882306e+04 2.596808580e+04 1.06 1.409980019e+04 2.110910341e+04 2.391296074e+04 1.08 1.284738918e+04 1.940471629e+04 2.202322000e+04 1.10 1.169680815e+04 1.783840947e+04 2.028487767e+04 1.12 1.063868068e+04 1.639610076e+04 1.868737544e+04 1.14 9.664939103e+03 1.506613916e+04 1.721722433e+04 1.16 8.770483527e+03 1.383921836e+04 1.585966881e+04 1.18 7.950350967e+03 1.270731157e+04 1.460292028e+04 1.20 7.195794281e+03 1.166232807e+04 1.343938013e+04 1.22 6.498744069e+03 1.069554746e+04 1.236416433e+04 1.24 5.854112144e+03 9.800037464e+03 1.137103024e+04 1.26 5.257816516e+03 8.969467712e+03 1.045161863e+04 1.28 4.705366102e+03 8.197820084e+03 9.598372811e+03 1.30 4.192745624e+03 7.479918580e+03 8.805267126e+03 1.32 3.716923927e+03 6.811520462e+03 8.067460362e+03 1.34 3.275331276e+03 6.189696530e+03 7.380938998e+03 1.36 2.866098074e+03 5.612849424e+03 6.741941084e+03 1.38 2.487402440e+03 5.078791791e+03 6.146881534e+03 1.40 2.136508311e+03 4.582830749e+03 5.592154743e+03 1.42 1.810699777e+03 4.120588005e+03 5.074673938e+03 1.44 1.507766387e+03 3.689415316e+03 4.591530665e+03 1.46 1.225822154e+03 3.287026108e+03 4.140071145e+03 1.48 9.637286536e+02 2.911160086e+03 3.717846090e+03 1.50 7.433086983e+02 2.559932369e+03 3.322644314e+03 1.52 5.739648709e+02 2.231593049e+03 2.952851750e+03 1.54 4.435634329e+02 1.924402239e+03 2.606782262e+03 1.56 3.429653012e+02 1.636755836e+03 2.282888858e+03 1.58 2.652544494e+02 1.367400037e+03 1.980081609e+03 1.60 2.051569080e+02 1.115277728e+03 1.696886628e+03 1.62 1.586642487e+02 8.831249988e+02 1.431535214e+03 1.64 1.226841849e+02 6.947116419e+02 1.182613181e+03 1.66 9.479205850e+01 5.469564889e+02 9.497447648e+02 1.68 7.313904567e+01 4.311005605e+02 7.522106641e+02 1.70 5.631376977e+01 3.400860608e+02 5.959886719e+02 1.72 4.322135912e+01 2.683821759e+02 4.723510468e+02 1.74 3.301734364e+01 2.117666408e+02 3.744223964e+02 1.76 2.505268051e+01 1.670059633e+02 2.967555824e+02 1.78 1.882642301e+01 1.315900135e+02 2.350780853e+02 1.80 1.394847487e+01 1.035629889e+02 1.860708846e+02 1.82 1.011799557e+01 8.139573474e+01 1.471449904e+02 1.84 7.106356852e+00 6.386170245e+01 1.162204745e+02 1.86 4.738485649e+00 4.997610386e+01 9.163136353e+01 1.88 2.879263327e+00 3.897079749e+01 7.209282941e+01 1.90 1.423480849e+00 3.024792664e+01 5.661801948e+01 1.92 2.859595332e-01 2.333604949e+01 4.441536360e+01 1.94 -6.035042727e-01 1.785928240e+01 3.481012051e+01 1.96 -1.301501728e+00 1.351700996e+01 2.722721874e+01 1.98 -1.851945337e+00 1.006933394e+01 2.120689454e+01 2.00 -2.288553179e+00 7.324553288e+00 1.639818677e+01 2.02 -2.637034248e+00 5.130262514e+00 1.253685233e+01 2.04 -2.915590385e+00 3.371108586e+00 9.431169563e+00 2.06 -3.137971776e+00 1.957622007e+00 6.932466860e+00 2.08 -3.314724538e+00 8.193208229e-01 4.918180167e+00 2.10 -3.454105724e+00 -9.947188184e-02 3.287402659e+00 2.12 -3.562392212e+00 -8.424003223e-01 1.961202461e+00 2.14 -3.643773088e+00 -1.444409513e+00 8.790661541e-01 2.16 -3.701559379e+00 -1.933054937e+00 -5.620688309e-03 2.18 -3.739167976e+00 -2.330132927e+00 -7.298687344e-01 2.20 -3.760194522e+00 -2.652572557e+00 -1.323151483e+00 2.22 -3.767998121e+00 -2.913310693e+00 -1.809130067e+00 2.24 -3.765072196e+00 -3.122431417e+00 -2.207295835e+00 2.26 -3.752446657e+00 -3.287873051e+00 -2.533732930e+00 2.28 -3.730378105e+00 -3.416373163e+00 -2.801399452e+00 2.30 -3.699264071e+00 -3.514171594e+00 -3.020691450e+00 2.32 -3.660110552e+00 -3.587618095e+00 -3.199921264e+00 2.34 -3.614587323e+00 -3.643249454e+00 -3.346519395e+00 2.36 -3.564508007e+00 -3.686549362e+00 -3.467083096e+00 2.38 -3.511542432e+00 -3.720779997e+00 -3.566445503e+00 2.40 -3.457148340e+00 -3.747060780e+00 -3.647989202e+00 2.42 -3.402609253e+00 -3.765708823e+00 -3.714427692e+00 2.44 -3.348526425e+00 -3.777244551e+00 -3.767802098e+00 2.46 -3.295230624e+00 -3.782607807e+00 -3.809626391e+00 2.48 -3.243066673e+00 -3.782874238e+00 -3.841005165e+00 2.50 -3.192405967e+00 -3.778473854e+00 -3.862848689e+00 2.52 -3.143640529e+00 -3.769551526e+00 -3.875907932e+00 2.54 -3.096894179e+00 -3.756105649e+00 -3.880448895e+00 2.56 -3.051658923e+00 -3.738076830e+00 -3.876528835e+00 2.58 -3.007292166e+00 -3.715284083e+00 -3.864284642e+00 2.60 -2.963231072e+00 -3.687513583e+00 -3.843999923e+00 2.62 -2.919153544e+00 -3.654753341e+00 -3.816441214e+00 2.64 -2.874790910e+00 -3.617045005e+00 -3.782588682e+00 2.66 -2.829885030e+00 -3.574456186e+00 -3.743677068e+00 2.68 -2.784200806e+00 -3.527070612e+00 -3.701215075e+00 2.70 -2.737541433e+00 -3.474989383e+00 -3.656881831e+00 2.72 -2.689737018e+00 -3.418504904e+00 -3.612058342e+00 2.74 -2.640581287e+00 -3.358289998e+00 -3.567556565e+00 2.76 -2.589798323e+00 -3.295021694e+00 -3.523272636e+00 2.78 -2.537267953e+00 -3.229374918e+00 -3.478712642e+00 2.80 -2.483249920e+00 -3.162077963e+00 -3.433451999e+00 2.82 -2.428024557e+00 -3.093936833e+00 -3.387243751e+00 2.84 -2.371828259e+00 -3.025763845e+00 -3.339911371e+00 2.86 -2.314921964e+00 -2.958313572e+00 -3.291349394e+00 2.88 -2.257649196e+00 -2.892225225e+00 -3.241464042e+00 2.90 -2.200436386e+00 -2.828052739e+00 -3.190166595e+00 2.92 -2.143687514e+00 -2.766122639e+00 -3.137372944e+00 2.94 -2.087659594e+00 -2.706621836e+00 -3.083002630e+00 2.96 -2.032476642e+00 -2.649541114e+00 -3.026949840e+00 2.98 -1.978215285e+00 -2.594641755e+00 -2.968938248e+00 3.00 -1.925007082e+00 -2.541639632e+00 -2.908770981e+00 3.02 -1.872971767e+00 -2.490251632e+00 -2.846649783e+00 3.04 -1.822085434e+00 -2.440194714e+00 -2.782845214e+00 3.06 -1.772230911e+00 -2.391180308e+00 -2.717634318e+00 3.08 -1.723264370e+00 -2.342914219e+00 -2.651311834e+00 3.10 -1.675039005e+00 -2.295099618e+00 -2.584224181e+00 3.12 -1.627413152e+00 -2.247435959e+00 -2.516793206e+00 3.14 -1.580254693e+00 -2.199617817e+00 -2.449483430e+00 3.16 -1.533499066e+00 -2.151334150e+00 -2.382703855e+00 3.18 -1.487116203e+00 -2.102353023e+00 -2.316743080e+00 3.20 -1.441065812e+00 -2.052694414e+00 -2.251811052e+00 3.22 -1.395294666e+00 -2.002431726e+00 -2.188119736e+00 3.24 -1.349734920e+00 -1.951667270e+00 -2.125924089e+00 3.26 -1.304304014e+00 -1.900568669e+00 -2.065458248e+00 3.28 -1.258908328e+00 -1.849386057e+00 -2.006873111e+00 3.30 -1.213454222e+00 -1.798465684e+00 -1.950311912e+00 3.32 -1.167871498e+00 -1.748212907e+00 -1.895917752e+00 3.34 -1.122159550e+00 -1.699001912e+00 -1.843832612e+00 3.36 -1.076469201e+00 -1.651086233e+00 -1.794146537e+00 3.38 -1.031136017e+00 -1.604560213e+00 -1.746866468e+00 3.40 -9.866805635e-01 -1.559414879e+00 -1.701957057e+00 3.42 -9.437201251e-01 -1.515582561e+00 -1.659283684e+00 3.44 -9.028123502e-01 -1.473017479e+00 -1.618671230e+00 3.46 -8.642866088e-01 -1.431673858e+00 -1.579941985e+00 3.48 -8.281625753e-01 -1.391490895e+00 -1.542915498e+00 3.50 -7.942076741e-01 -1.352422030e+00 -1.507407866e+00 3.52 -7.620808476e-01 -1.314419728e+00 -1.473230876e+00 3.54 -7.314600685e-01 -1.277423537e+00 -1.440190942e+00 3.56 -7.021126329e-01 -1.241353847e+00 -1.408087865e+00 3.58 -6.739208320e-01 -1.206123682e+00 -1.376713429e+00 3.60 -6.468744883e-01 -1.171638916e+00 -1.345849954e+00 3.62 -6.210096564e-01 -1.137797401e+00 -1.315269085e+00 3.64 -5.963645166e-01 -1.104488794e+00 -1.284731374e+00 3.66 -5.729536011e-01 -1.071595747e+00 -1.253993901e+00 3.68 -5.507729733e-01 -1.038997921e+00 -1.222881068e+00 3.70 -5.298170851e-01 -1.006580579e+00 -1.191269855e+00 3.72 -5.100810449e-01 -9.742510262e-01 -1.159064242e+00 3.74 -4.915597882e-01 -9.419721652e-01 -1.126236925e+00 3.76 -4.742474671e-01 -9.097946983e-01 -1.092878212e+00 3.78 -4.581401269e-01 -8.778694129e-01 -1.059215621e+00 3.80 -4.432312835e-01 -8.464501689e-01 -1.025624782e+00 3.82 -4.295158200e-01 -8.158587449e-01 -9.925872804e-01 3.84 -4.169900595e-01 -7.864159653e-01 -9.605815115e-01 3.86 -4.056538956e-01 -7.583709404e-01 -9.299704597e-01 3.88 -3.954524599e-01 -7.318272227e-01 -9.008973672e-01 3.90 -3.862792822e-01 -7.067250284e-01 -8.732662102e-01 3.92 -3.780252227e-01 -6.828963670e-01 -8.468360020e-01 3.94 -3.705742588e-01 -6.601371987e-01 -8.213330897e-01 3.96 -3.638261959e-01 -6.382667372e-01 -7.965310478e-01 3.98 -3.577008268e-01 -6.171576698e-01 -7.722811483e-01 4.00 -3.521189556e-01 -5.967473443e-01 -7.484981752e-01 4.02 -3.469962342e-01 -5.770348849e-01 -7.251650271e-01 4.04 -3.422468845e-01 -5.580489739e-01 -7.023019084e-01 4.06 -3.377914196e-01 -5.398210427e-01 -6.799312282e-01 4.08 -3.335516529e-01 -5.223785744e-01 -6.580685305e-01 4.10 -3.294509267e-01 -5.057281411e-01 -6.367079301e-01 4.12 -3.254108935e-01 -4.898407861e-01 -6.158409066e-01 4.14 -3.212511413e-01 -4.746767018e-01 -5.954590235e-01 4.16 -3.168698766e-01 -4.601964516e-01 -5.755526786e-01 4.18 -3.122508757e-01 -4.463570909e-01 -5.561140581e-01 4.20 -3.073616031e-01 -4.331173578e-01 -5.371341697e-01 4.22 -3.021570910e-01 -4.204365736e-01 -5.186034997e-01 4.24 -2.966299302e-01 -4.082752992e-01 -5.005137552e-01 4.26 -2.907492283e-01 -3.965939762e-01 -4.828574932e-01 4.28 -2.845641551e-01 -3.853429098e-01 -4.656235705e-01 4.30 -2.782371552e-01 -3.744831042e-01 -4.488068264e-01 4.32 -2.716093820e-01 -3.639809471e-01 -4.324067938e-01 4.34 -2.644915280e-01 -3.538002638e-01 -4.164220512e-01 4.36 -2.567216192e-01 -3.439024851e-01 -4.008475865e-01 4.38 -2.482148075e-01 -3.342449625e-01 -3.856818947e-01 4.40 -2.390393489e-01 -3.247229675e-01 -3.709239571e-01 4.42 -2.295336288e-01 -3.153127512e-01 -3.565783474e-01 4.44 -2.200985120e-01 -3.060201404e-01 -3.426628576e-01 4.46 -2.110457065e-01 -2.968427224e-01 -3.291873986e-01 4.48 -2.025185777e-01 -2.877758210e-01 -3.161743749e-01 4.50 -1.945260531e-01 -2.788327416e-01 -3.036490830e-01 4.52 -1.868961245e-01 -2.700275679e-01 -2.916366258e-01 4.54 -1.794111919e-01 -2.613862988e-01 -2.801579989e-01 4.56 -1.719019672e-01 -2.529936919e-01 -2.692364767e-01 4.58 -1.642778139e-01 -2.447521199e-01 -2.588217798e-01 4.60 -1.565009917e-01 -2.365525965e-01 -2.489216771e-01 4.62 -1.485261904e-01 -2.282649652e-01 -2.396092192e-01 4.64 -1.402887745e-01 -2.198393594e-01 -2.309386588e-01 4.66 -1.316673211e-01 -2.114204131e-01 -2.229630804e-01 4.68 -1.226066281e-01 -2.032324979e-01 -2.157300053e-01 4.70 -1.130896474e-01 -1.955534148e-01 -2.092804867e-01 4.72 -1.030989086e-01 -1.886445909e-01 -2.036499143e-01 4.74 -9.264127572e-02 -1.826589765e-01 -1.988466717e-01 4.76 -8.178920697e-02 -1.776492347e-01 -1.948412268e-01 4.78 -7.074365516e-02 -1.735076999e-01 -1.915504695e-01 4.80 -5.987262822e-02 -1.699908200e-01 -1.888725703e-01 4.82 -4.969017076e-02 -1.668933542e-01 -1.867183073e-01 4.84 -4.074642089e-02 -1.640635442e-01 -1.850087723e-01 4.86 -3.345847745e-02 -1.614049019e-01 -1.836734092e-01 4.88 -2.797667306e-02 -1.588590039e-01 -1.826483318e-01 4.90 -2.416749958e-02 -1.563779464e-01 -1.818748772e-01 4.92 -2.170526485e-02 -1.539200421e-01 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