# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--LAMMPS--ipr1 # composition = Cr3Ni # 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 2024-01-04 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 7.646682463e+02 nan nan 0.88 6.994955864e+02 nan nan 0.90 6.401564914e+02 nan nan 0.92 5.861347179e+02 nan nan 0.94 5.369049819e+02 nan nan 0.96 4.920213066e+02 6.984415452e+02 7.750299648e+02 0.98 4.510930271e+02 6.444021279e+02 7.157559405e+02 1.00 4.137548146e+02 5.948620704e+02 6.615592965e+02 1.02 3.796651579e+02 5.493303419e+02 6.119570421e+02 1.04 3.485336365e+02 5.074077803e+02 5.665121605e+02 1.06 3.200761613e+02 4.687456446e+02 5.248349312e+02 1.08 2.940147508e+02 4.330777330e+02 4.864161240e+02 1.10 2.701019588e+02 4.001646399e+02 4.510286452e+02 1.12 2.481119798e+02 3.697712991e+02 4.183820001e+02 1.14 2.278492274e+02 3.416824880e+02 3.881930917e+02 1.16 2.091475041e+02 3.157144100e+02 3.601878293e+02 1.18 1.918721675e+02 2.917052519e+02 3.341401944e+02 1.20 1.759082247e+02 2.694974854e+02 3.099079462e+02 1.22 1.611526030e+02 2.489390385e+02 2.873569442e+02 1.24 1.475071260e+02 2.299006202e+02 2.663660197e+02 1.26 1.348814330e+02 2.122740071e+02 2.468153895e+02 1.28 1.232020902e+02 1.959510684e+02 2.285861850e+02 1.30 1.123995140e+02 1.808265216e+02 2.115800201e+02 1.32 1.024082562e+02 1.667917117e+02 1.957170613e+02 1.34 9.316681181e+01 1.537686672e+02 1.809238560e+02 1.36 8.460184826e+01 1.416739740e+02 1.671356877e+02 1.38 7.668045325e+01 1.304327256e+02 1.542899678e+02 1.40 6.935856540e+01 1.199696463e+02 1.423226093e+02 1.42 6.259213005e+01 1.102196358e+02 1.311824366e+02 1.44 5.634077594e+01 1.011334554e+02 1.208200005e+02 1.46 5.056786419e+01 9.267405016e+01 1.111837387e+02 1.48 4.523984197e+01 8.480249927e+01 1.022232430e+02 1.50 4.032616069e+01 7.748466549e+01 9.389098485e+01 1.52 3.579700194e+01 7.067768124e+01 8.612449113e+01 1.54 3.162421031e+01 6.436093473e+01 7.890011761e+01 1.56 2.778140550e+01 5.850533406e+01 7.218274509e+01 1.58 2.424630882e+01 5.308210491e+01 6.593003445e+01 1.60 2.099837283e+01 4.806173839e+01 6.010618420e+01 1.62 1.801913191e+01 4.341198529e+01 5.467952984e+01 1.64 1.532002845e+01 3.910463885e+01 4.961988646e+01 1.66 1.293140358e+01 3.510977900e+01 4.490282010e+01 1.68 1.083637755e+01 3.140064795e+01 4.050871814e+01 1.70 8.999398327e+00 2.795283757e+01 3.641780297e+01 1.72 7.389030230e+00 2.474397236e+01 3.261248693e+01 1.74 5.977108688e+00 2.175291494e+01 2.907706150e+01 1.76 4.737586129e+00 1.896117306e+01 2.579536657e+01 1.78 3.645501950e+00 1.638360650e+01 2.275113312e+01 1.80 2.677435589e+00 1.405050845e+01 1.992860935e+01 1.82 1.815300654e+00 1.194543540e+01 1.732438828e+01 1.84 1.048840165e+00 1.006267999e+01 1.494688065e+01 1.86 3.688620851e-01 8.385025814e+00 1.281265839e+01 1.88 -2.332384741e-01 6.894261710e+00 1.091017226e+01 1.90 -7.649629879e-01 5.573629626e+00 9.214943313e+00 1.92 -1.232662067e+00 4.407461897e+00 7.704035324e+00 1.94 -1.642031078e+00 3.381043448e+00 6.356268233e+00 1.96 -1.998364222e+00 2.480243326e+00 5.152254138e+00 1.98 -2.306577156e+00 1.690629629e+00 4.076003053e+00 2.00 -2.571258583e+00 9.970743118e-01 3.113105383e+00 2.02 -2.797099536e+00 3.854310905e-01 2.250614692e+00 2.04 -2.989528873e+00 -1.551166673e-01 1.479898708e+00 2.06 -3.153692472e+00 -6.338694795e-01 7.934703765e-01 2.08 -3.293827513e+00 -1.058768858e+00 1.837288863e-01 2.10 -3.412750756e+00 -1.435321305e+00 -3.562682005e-01 2.12 -3.512643191e+00 -1.768128094e+00 -8.324310647e-01 2.14 -3.595342099e+00 -2.061474477e+00 -1.249795544e+00 2.16 -3.662337988e+00 -2.319434681e+00 -1.613152546e+00 2.18 -3.714717172e+00 -2.546058922e+00 -1.927259508e+00 2.20 -3.753268990e+00 -2.744756937e+00 -2.197393680e+00 2.22 -3.778582753e+00 -2.918716794e+00 -2.428684912e+00 2.24 -3.791199290e+00 -3.070841089e+00 -2.625986920e+00 2.26 -3.791719866e+00 -3.203555910e+00 -2.793950297e+00 2.28 -3.780870790e+00 -3.318620946e+00 -2.936990078e+00 2.30 -3.759470539e+00 -3.417305405e+00 -3.059192852e+00 2.32 -3.728394113e+00 -3.500928301e+00 -3.164097136e+00 2.34 -3.688563176e+00 -3.570751711e+00 -3.254317552e+00 2.36 -3.640867751e+00 -3.627816112e+00 -3.331923038e+00 2.38 -3.586106103e+00 -3.673007885e+00 -3.398732778e+00 2.40 -3.524930776e+00 -3.707046481e+00 -3.456334887e+00 2.42 -3.457827801e+00 -3.730457717e+00 -3.505588520e+00 2.44 -3.385222925e+00 -3.743712798e+00 -3.547049416e+00 2.46 -3.307594212e+00 -3.747345759e+00 -3.581122292e+00 2.48 -3.225655597e+00 -3.741921814e+00 -3.608049409e+00 2.50 -3.140209637e+00 -3.728001466e+00 -3.627935879e+00 2.52 -3.052076751e+00 -3.706211619e+00 -3.640873257e+00 2.54 -2.962100050e+00 -3.677234058e+00 -3.646999726e+00 2.56 -2.871029604e+00 -3.641773484e+00 -3.646518551e+00 2.58 -2.779441982e+00 -3.600490876e+00 -3.639704422e+00 2.60 -2.687903208e+00 -3.553961979e+00 -3.626897402e+00 2.62 -2.596982920e+00 -3.502703593e+00 -3.608488189e+00 2.64 -2.507240193e+00 -3.447170338e+00 -3.584869948e+00 2.66 -2.419209247e+00 -3.387756415e+00 -3.556363009e+00 2.68 -2.333413099e+00 -3.324862059e+00 -3.523377210e+00 2.70 -2.250364913e+00 -3.258900242e+00 -3.486301330e+00 2.72 -2.170566677e+00 -3.190294791e+00 -3.445418151e+00 2.74 -2.094507930e+00 -3.119478034e+00 -3.400963002e+00 2.76 -2.022636837e+00 -3.046888265e+00 -3.353179380e+00 2.78 -1.955028906e+00 -2.972967288e+00 -3.302323001e+00 2.80 -1.891492329e+00 -2.898158047e+00 -3.248661677e+00 2.82 -1.831814234e+00 -2.822902417e+00 -3.192474776e+00 2.84 -1.775766251e+00 -2.747638284e+00 -3.134051005e+00 2.86 -1.723106556e+00 -2.672744585e+00 -3.073607552e+00 2.88 -1.673585934e+00 -2.598510034e+00 -3.011244216e+00 2.90 -1.626951106e+00 -2.525208452e+00 -2.947056924e+00 2.92 -1.582946245e+00 -2.453103746e+00 -2.881142942e+00 2.94 -1.541314615e+00 -2.382356609e+00 -2.813597558e+00 2.96 -1.501800272e+00 -2.312959376e+00 -2.744542717e+00 2.98 -1.464149785e+00 -2.244878588e+00 -2.674104032e+00 3.00 -1.428113345e+00 -2.178071440e+00 -2.602409950e+00 3.02 -1.393416394e+00 -2.112538851e+00 -2.529670057e+00 3.04 -1.359718064e+00 -2.048332699e+00 -2.456183878e+00 3.06 -1.326672444e+00 -1.985497704e+00 -2.382251408e+00 3.08 -1.294060271e+00 -1.924068986e+00 -2.308166602e+00 3.10 -1.261818469e+00 -1.864073929e+00 -2.234215565e+00 3.12 -1.229922516e+00 -1.805537207e+00 -2.160675244e+00 3.14 -1.198372440e+00 -1.748484263e+00 -2.087812505e+00 3.16 -1.167188237e+00 -1.692943236e+00 -2.015883486e+00 3.18 -1.136400134e+00 -1.638946755e+00 -1.945133142e+00 3.20 -1.106022206e+00 -1.586531628e+00 -1.875795843e+00 3.22 -1.075973727e+00 -1.535731488e+00 -1.808099080e+00 3.24 -1.046167932e+00 -1.486542866e+00 -1.742265438e+00 3.26 -1.016564057e+00 -1.438952806e+00 -1.678513054e+00 3.28 -9.870636919e-01 -1.393019179e+00 -1.617056025e+00 3.30 -9.575745115e-01 -1.348810664e+00 -1.558104804e+00 3.32 -9.280347692e-01 -1.306371321e+00 -1.501866587e+00 3.34 -8.984571805e-01 -1.265742866e+00 -1.448545673e+00 3.36 -8.689201664e-01 -1.226991421e+00 -1.398339230e+00 3.38 -8.393535761e-01 -1.190184246e+00 -1.351364531e+00 3.40 -8.096684286e-01 -1.155233151e+00 -1.307463629e+00 3.42 -7.798807472e-01 -1.121945057e+00 -1.266372845e+00 3.44 -7.500100829e-01 -1.090153469e+00 -1.227853987e+00 3.46 -7.199244166e-01 -1.059673098e+00 -1.191691833e+00 3.48 -6.895621655e-01 -1.030309365e+00 -1.157690915e+00 3.50 -6.593855442e-01 -1.001879955e+00 -1.125672745e+00 3.52 -6.292938143e-01 -9.742277054e-01 -1.095473385e+00 3.54 -5.987498041e-01 -9.471979717e-01 -1.066940213e+00 3.56 -5.675466905e-01 -9.206834123e-01 -1.039917425e+00 3.58 -5.365405357e-01 -8.945181803e-01 -1.014201186e+00 3.60 -5.061090694e-01 -8.684396872e-01 -9.895149326e-01 3.62 -4.767158511e-01 -8.422992568e-01 -9.656182741e-01 3.64 -4.486740176e-01 -8.159853605e-01 -9.422679595e-01 3.66 -4.220718705e-01 -7.894194749e-01 -9.191627940e-01 3.68 -3.969309551e-01 -7.625723248e-01 -8.960099102e-01 3.70 -3.727816180e-01 -7.354421050e-01 -8.725445170e-01 3.72 -3.492394107e-01 -7.080613377e-01 -8.485747783e-01 3.74 -3.262248879e-01 -6.804640493e-01 -8.239639918e-01 3.76 -3.037210954e-01 -6.527122861e-01 -7.986473164e-01 3.78 -2.817354536e-01 -6.249163042e-01 -7.726812092e-01 3.80 -2.602979930e-01 -5.970794470e-01 -7.461100703e-01 3.82 -2.394653862e-01 -5.691341310e-01 -7.189257604e-01 3.84 -2.193058780e-01 -5.411092522e-01 -6.912065498e-01 3.86 -1.998877335e-01 -5.133500229e-01 -6.630005626e-01 3.88 -1.812915737e-01 -4.859421448e-01 -6.343239566e-01 3.90 -1.635921448e-01 -4.589355494e-01 -6.055346447e-01 3.92 -1.468422863e-01 -4.321347492e-01 -5.769476973e-01 3.94 -1.310900124e-01 -4.054899802e-01 -5.485428302e-01 3.96 -1.163670484e-01 -3.794636928e-01 -5.199268778e-01 3.98 -1.027022345e-01 -3.544778589e-01 -4.912151029e-01 4.00 -9.012699828e-02 -3.306866810e-01 -4.631613916e-01 4.02 -7.865923282e-02 -3.083687987e-01 -4.361262483e-01 4.04 -6.830157449e-02 -2.877473914e-01 -4.104922908e-01 4.06 -5.904866895e-02 -2.689247131e-01 -3.866253103e-01 4.08 -5.088734739e-02 -2.519198784e-01 -3.646796165e-01 4.10 -4.379571771e-02 -2.367162099e-01 -3.446460784e-01 4.12 -3.770661801e-02 -2.231798447e-01 -3.263977956e-01 4.14 -3.227726548e-02 -2.103272097e-01 -3.087985969e-01 4.16 -2.741824298e-02 -1.978863866e-01 -2.915474447e-01 4.18 -2.310810977e-02 -1.858416103e-01 -2.746499039e-01 4.20 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