# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Mendelev-M-I-Han-S-Son-W-et-al--V-Fe # implementation = 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1 # composition = Fe3V # 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 4.560716321e+04 nan nan 0.88 4.150883431e+04 nan nan 0.90 3.776604335e+04 nan nan 0.92 3.434480186e+04 nan nan 0.94 3.121472169e+04 nan nan 0.96 2.834769435e+04 4.153696566e+04 4.655464355e+04 0.98 2.571864122e+04 3.809384317e+04 4.281469750e+04 1.00 2.330584717e+04 3.492205533e+04 3.937405474e+04 1.02 2.108815847e+04 3.199836451e+04 3.620494378e+04 1.04 1.904646569e+04 2.930071435e+04 3.328149268e+04 1.06 1.716407143e+04 2.680912691e+04 3.058084572e+04 1.08 1.542542066e+04 2.450553566e+04 2.808126876e+04 1.10 1.381720749e+04 2.237398677e+04 2.576377439e+04 1.12 1.232839355e+04 2.040007123e+04 2.361327594e+04 1.14 1.094828940e+04 1.857038131e+04 2.161632322e+04 1.16 9.666373188e+03 1.687249374e+04 1.975965137e+04 1.18 8.472925642e+03 1.529489531e+04 1.803019444e+04 1.20 7.358956877e+03 1.382682387e+04 1.641603510e+04 1.22 6.316950863e+03 1.245768955e+04 1.490613399e+04 1.24 5.340792073e+03 1.117767999e+04 1.349215839e+04 1.26 4.424753671e+03 9.978190943e+03 1.216761403e+04 1.28 3.585203402e+03 8.852429526e+03 1.092613670e+04 1.30 2.899915851e+03 7.795266099e+03 9.761669551e+03 1.32 2.347397786e+03 6.802345104e+03 8.668457493e+03 1.34 1.900641979e+03 5.869471026e+03 7.641102936e+03 1.36 1.538179219e+03 4.992480454e+03 6.674558421e+03 1.38 1.242957443e+03 4.167279812e+03 5.763998296e+03 1.40 1.001515674e+03 3.429336442e+03 4.904679947e+03 1.42 8.032216124e+02 2.825666363e+03 4.092755385e+03 1.44 6.398740639e+02 2.330843750e+03 3.372453663e+03 1.46 5.082194754e+02 1.923717578e+03 2.782299510e+03 1.48 4.033275375e+02 1.587391804e+03 2.297802660e+03 1.50 3.197720240e+02 1.308521755e+03 1.899022499e+03 1.52 2.532352657e+02 1.076548080e+03 1.569846648e+03 1.54 2.002890996e+02 8.829394119e+02 1.297234336e+03 1.56 1.581882240e+02 7.207871289e+02 1.070614705e+03 1.58 1.247381831e+02 5.854025797e+02 8.814329589e+02 1.60 9.818233243e+01 4.749489354e+02 7.228174176e+02 1.62 7.711668489e+01 3.850104086e+02 5.899548792e+02 1.64 6.041949494e+01 3.117707190e+02 4.811284941e+02 1.66 4.719377811e+01 2.521371470e+02 3.922250286e+02 1.68 3.672168829e+01 2.035907654e+02 3.195574132e+02 1.70 2.841574663e+01 1.641001575e+02 2.601349432e+02 1.72 2.181822566e+01 1.320189851e+02 2.115412755e+02 1.74 1.657087607e+01 1.059867888e+02 1.718159511e+02 1.76 1.239125815e+01 8.488915352e+01 1.393525066e+02 1.78 9.059822680e+00 6.780850584e+01 1.128300614e+02 1.80 6.410407262e+00 5.398588176e+01 9.116824140e+01 1.82 4.315021764e+00 4.280388463e+01 7.348458892e+01 1.84 2.661085593e+00 3.376206930e+01 5.905811403e+01 1.86 1.355399441e+00 2.645465833e+01 4.729862534e+01 1.88 3.223125518e-01 2.055271959e+01 3.772316302e+01 1.90 -4.991072643e-01 1.579021582e+01 2.993398815e+01 1.92 -1.155426099e+00 1.195222511e+01 2.360358669e+01 1.94 -1.683615632e+00 8.862929485e+00 1.846348496e+01 1.96 -2.113432720e+00 6.378470958e+00 1.429264408e+01 1.98 -2.468673301e+00 4.380479197e+00 1.090830211e+01 2.00 -2.766959875e+00 2.772139378e+00 8.159764764e+00 2.02 -3.021725062e+00 1.477059980e+00 5.926515826e+00 2.04 -3.243219441e+00 4.338453868e-01 4.111895262e+00 2.06 -3.439171819e+00 -4.088958153e-01 2.633827426e+00 2.08 -3.617270535e+00 -1.097839637e+00 1.417001143e+00 2.10 -3.780360089e+00 -1.663710873e+00 4.098249272e-01 2.12 -3.929038238e+00 -2.129780654e+00 -4.266988397e-01 2.14 -4.062547679e+00 -2.513162155e+00 -1.122670239e+00 2.16 -4.178953818e+00 -2.826458706e+00 -1.701572717e+00 2.18 -4.277043102e+00 -3.080765218e+00 -2.182176440e+00 2.20 -4.355695926e+00 -3.286622161e+00 -2.578987902e+00 2.22 -4.413537661e+00 -3.453377303e+00 -2.904249890e+00 2.24 -4.449694275e+00 -3.589864588e+00 -3.170871941e+00 2.26 -4.464556231e+00 -3.703627075e+00 -3.390194133e+00 2.28 -4.461045407e+00 -3.800660339e+00 -3.571683639e+00 2.30 -4.442450348e+00 -3.886315672e+00 -3.723352767e+00 2.32 -4.412320272e+00 -3.965286798e+00 -3.851630049e+00 2.34 -4.373017071e+00 -4.040667501e+00 -3.960428532e+00 2.36 -4.325906552e+00 -4.114201405e+00 -4.052173320e+00 2.38 -4.272655212e+00 -4.185406326e+00 -4.128279453e+00 2.40 -4.215373651e+00 -4.253117630e+00 -4.190268730e+00 2.42 -4.156570934e+00 -4.315885336e+00 -4.239474928e+00 2.44 -4.097520857e+00 -4.372397290e+00 -4.277273267e+00 2.46 -4.036737411e+00 -4.421164273e+00 -4.304524578e+00 2.48 -3.973053097e+00 -4.460515625e+00 -4.321510999e+00 2.50 -3.905958116e+00 -4.488644813e+00 -4.328004242e+00 2.52 -3.835357040e+00 -4.503837861e+00 -4.323917244e+00 2.54 -3.761484863e+00 -4.506048422e+00 -4.311354420e+00 2.56 -3.684618201e+00 -4.495792597e+00 -4.292652673e+00 2.58 -3.605033247e+00 -4.473695013e+00 -4.269731779e+00 2.60 -3.522920786e+00 -4.440780945e+00 -4.244101768e+00 2.62 -3.438632253e+00 -4.398027399e+00 -4.216799211e+00 2.64 -3.352818563e+00 -4.346437242e+00 -4.188450373e+00 2.66 -3.266050915e+00 -4.287277297e+00 -4.159930196e+00 2.68 -3.178799002e+00 -4.221975837e+00 -4.132313669e+00 2.70 -3.091468098e+00 -4.152096413e+00 -4.106846278e+00 2.72 -3.004224021e+00 -4.079141057e+00 -4.084339811e+00 2.74 -2.916898586e+00 -4.003420267e+00 -4.063405791e+00 2.76 -2.829499853e+00 -3.925144751e+00 -4.042280460e+00 2.78 -2.742062534e+00 -3.844779662e+00 -4.019366875e+00 2.80 -2.654603951e+00 -3.762671917e+00 -3.993240028e+00 2.82 -2.567124689e+00 -3.679100083e+00 -3.962751058e+00 2.84 -2.479593293e+00 -3.594375126e+00 -3.926890231e+00 2.86 -2.391940987e+00 -3.508785061e+00 -3.885007585e+00 2.88 -2.304126862e+00 -3.422485731e+00 -3.836777594e+00 2.90 -2.216448389e+00 -3.335296647e+00 -3.781920794e+00 2.92 -2.129351712e+00 -3.247059475e+00 -3.720294080e+00 2.94 -2.043319184e+00 -3.157885925e+00 -3.652205856e+00 2.96 -1.958804384e+00 -3.067943513e+00 -3.578113149e+00 2.98 -1.875890453e+00 -2.977383489e+00 -3.498515532e+00 3.00 -1.794409891e+00 -2.886338998e+00 -3.413927836e+00 3.02 -1.714193156e+00 -2.794953289e+00 -3.324936441e+00 3.04 -1.635160628e+00 -2.703465394e+00 -3.232389646e+00 3.06 -1.557422291e+00 -2.612118728e+00 -3.137229287e+00 3.08 -1.481135941e+00 -2.521130100e+00 -3.040327234e+00 3.10 -1.406454241e+00 -2.430687408e+00 -2.942146991e+00 3.12 -1.333524329e+00 -2.340947601e+00 -2.843018005e+00 3.14 -1.262487366e+00 -2.252037486e+00 -2.743264320e+00 3.16 -1.193477954e+00 -2.164054450e+00 -2.643212244e+00 3.18 -1.126623594e+00 -2.077064136e+00 -2.543156522e+00 3.20 -1.062043771e+00 -1.991097531e+00 -2.443355632e+00 3.22 -9.998492256e-01 -1.906206077e+00 -2.344090650e+00 3.24 -9.401404679e-01 -1.822681312e+00 -2.245862830e+00 3.26 -8.830069245e-01 -1.740889832e+00 -2.149229783e+00 3.28 -8.285257414e-01 -1.661195341e+00 -2.054746548e+00 3.30 -7.767602508e-01 -1.583957560e+00 -1.962965581e+00 3.32 -7.277424141e-01 -1.509459787e+00 -1.874329745e+00 3.34 -6.814227053e-01 -1.437694662e+00 -1.788852980e+00 3.36 -6.377174685e-01 -1.368577960e+00 -1.706451064e+00 3.38 -5.965229956e-01 -1.302019661e+00 -1.627041883e+00 3.40 -5.576998186e-01 -1.237923632e+00 -1.550540726e+00 3.42 -5.210100563e-01 -1.176187255e+00 -1.476860270e+00 3.44 -4.863191158e-01 -1.116700978e+00 -1.405910582e+00 3.46 -4.543393307e-01 -1.059347823e+00 -1.337599114e+00 3.48 -4.246707970e-01 -1.004002711e+00 -1.271829624e+00 3.50 -3.951330340e-01 -9.505317601e-01 -1.208494118e+00 3.52 -3.648703663e-01 -8.987914290e-01 -1.147477402e+00 3.54 -3.342929726e-01 -8.486274185e-01 -1.088661684e+00 3.56 -3.049714042e-01 -7.998762951e-01 -1.031926557e+00 3.58 -2.777246468e-01 -7.524397819e-01 -9.771491322e-01 3.60 -2.526857061e-01 -7.062907377e-01 -9.242039874e-01 3.62 -2.296505542e-01 -6.613886529e-01 -8.729631664e-01 3.64 -2.082009949e-01 -6.176721327e-01 -8.232962875e-01 3.66 -1.879541042e-01 -5.750745788e-01 -7.750705477e-01 3.68 -1.680380352e-01 -5.335648592e-01 -7.281506494e-01 3.70 -1.485332743e-01 -4.931091102e-01 -6.823994082e-01 3.72 -1.301196887e-01 -4.536941750e-01 -6.377016892e-01 3.74 -1.133606954e-01 -4.153528834e-01 -5.940387372e-01 3.76 -9.761619191e-02 -3.781440793e-01 -5.514126919e-01 3.78 -8.071943587e-02 -3.419347371e-01 -5.098304492e-01 3.80 -6.161128491e-02 -3.071537133e-01 -4.692818024e-01 3.82 -4.002451219e-02 -2.742573617e-01 -4.297268079e-01 3.84 -1.613040975e-02 -2.426988848e-01 -3.910685697e-01 3.86 8.863429855e-03 -2.121248896e-01 -3.539252699e-01 3.88 3.326712385e-02 -1.830794447e-01 -3.187020986e-01 3.90 5.599341003e-02 -1.549184542e-01 -2.833927324e-01 3.92 7.640580754e-02 -1.255966922e-01 -2.486892682e-01 3.94 9.418194289e-02 -9.333791798e-02 -2.168384840e-01 3.96 1.092108196e-01 -5.779914047e-02 -1.823015922e-01 3.98 1.215175807e-01 -2.190047033e-02 -1.415238243e-01 4.00 1.312101385e-01 1.096397210e-02 -9.598363584e-02 4.02 1.384428676e-01 3.868327377e-02 -5.227082217e-02 4.04 1.433929042e-01 6.073871017e-02 -1.445015704e-02 4.06 1.462436264e-01 7.746518952e-02 1.643749963e-02 4.08 1.471792331e-01 8.958952601e-02 4.084996103e-02 4.10 1.463839234e-01 9.796724028e-02 5.985915646e-02 4.12 1.440423168e-01 1.034299665e-01 7.465459703e-02 4.14 1.403413531e-01 1.066672174e-01 8.623523031e-02 4.16 1.354727422e-01 1.082981408e-01 9.547120176e-02 4.18 1.296353242e-01 1.089112657e-01 1.031582715e-01 4.20 1.230369428e-01 1.090780839e-01 1.100534307e-01 4.22 1.158724061e-01 1.092708179e-01 1.167651846e-01 4.24 1.082542704e-01 1.095915497e-01 1.233512862e-01 4.26 1.002825881e-01 1.100449532e-01 1.297347194e-01 4.28 9.206813168e-02 1.106056453e-01 1.358418086e-01 4.30 8.373238656e-02 1.112349965e-01 1.416022222e-01 4.32 7.540538239e-02 1.118933170e-01 1.469491142e-01 4.34 6.721598626e-02 1.125409761e-01 1.518207437e-01 4.36 5.928687708e-02 1.131394741e-01 1.561620812e-01 4.38 5.173453597e-02 1.136515432e-01 1.599249611e-01 4.40 4.466067081e-02 1.140411460e-01 1.630680786e-01 4.42 3.810763154e-02 1.142734756e-01 1.655569906e-01 4.44 3.209198524e-02 1.143149561e-01 1.673641152e-01 4.46 2.662438690e-02 1.141332416e-01 1.684687324e-01 4.48 2.170961512e-02 1.136972179e-01 1.688569836e-01 4.50 1.734657063e-02 1.129770006e-01 1.685218718e-01 4.52 1.352827541e-02 1.119435287e-01 1.674626502e-01 4.54 1.024187605e-02 1.105673464e-01 1.656829945e-01 4.56 7.468639493e-03 1.088198202e-01 1.631928310e-01 4.58 5.183956298e-03 1.066735471e-01 1.600089462e-01 4.60 3.357338858e-03 1.041033268e-01 1.561549901e-01 4.62 1.952422321e-03 1.011076483e-01 1.516614725e-01 4.64 9.269641712e-04 9.771051146e-02 1.465657672e-01 4.66 2.328443502e-04 9.394140325e-02 1.409121049e-01 4.68 -1.839349393e-04 8.983438960e-02 1.347515844e-01 4.70 -3.832488556e-04 8.542810651e-02 1.281421598e-01 4.72 -4.312013890e-04 8.076483047e-02 1.211472457e-01 4.74 -4.011790792e-04 7.588766532e-02 1.138314980e-01 4.76 -3.597126453e-04 7.084335284e-02 1.062650293e-01 4.78 -3.212065720e-04 6.568320911e-02 9.852481367e-02 4.80 -2.855514957e-04 6.046312491e-02 9.069468736e-02 4.82 -2.526376529e-04 5.524327030e-02 8.286490546e-02 4.84 -2.223555387e-04 5.008484768e-02 7.512727152e-02 4.86 -1.945953539e-04 4.504684810e-02 6.757027215e-02 4.88 -1.692474926e-04 4.018575398e-02 6.027863097e-02 4.90 -1.462023754e-04 3.555554015e-02 5.333331023e-02 4.92 -1.253502789e-04 3.120112987e-02 4.680169480e-02 4.94 -1.065815200e-04 2.713876338e-02 4.070814506e-02 4.96 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