# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Bonny-G-Pasianot-R-C-Terentyev-D-Malerba-L--Fe-Cr # implementation = 2011--Bonny-G--Fe-Cr--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 Cr Cr Cr Fe Fe Fe 0.02 1.454428192e+04 1.878879143e+02 3.996608672e+05 0.04 6.982179739e+03 4.806610637e+02 1.680231913e+05 0.06 4.468635931e+03 5.633207068e+02 9.586284411e+04 0.08 3.217016600e+03 5.937750849e+02 6.233255410e+04 0.10 2.470001360e+03 6.036022782e+02 4.364782543e+04 0.12 1.975155599e+03 6.033260391e+02 3.206734972e+04 0.14 1.624297611e+03 5.974533697e+02 2.436804534e+04 0.16 1.363340376e+03 5.882358258e+02 1.898824235e+04 0.18 1.162238819e+03 5.769223183e+02 1.508773793e+04 0.20 1.002968725e+03 5.642604643e+02 1.217813717e+04 0.22 8.740626056e+02 5.507244552e+02 9.958112402e+03 0.24 7.678776427e+02 5.366289903e+02 8.232767520e+03 0.26 6.791245814e+02 5.221906257e+02 6.871149739e+03 0.28 6.040271004e+02 5.075628319e+02 5.782479787e+03 0.30 5.398174377e+02 4.928570273e+02 4.902175189e+03 0.32 4.844211579e+02 4.781557258e+02 4.183279133e+03 0.34 4.362531814e+02 4.635210431e+02 3.591008852e+03 0.36 3.940818051e+02 4.490003683e+02 3.099183350e+03 0.38 3.569356657e+02 4.346302443e+02 2.687832558e+03 0.40 3.240386156e+02 4.204390833e+02 2.341532830e+03 0.42 2.947632077e+02 4.064491063e+02 2.048242305e+03 0.44 2.685968666e+02 3.926777529e+02 1.798467892e+03 0.46 2.451168867e+02 3.791387220e+02 1.584659888e+03 0.48 2.239716816e+02 3.658427516e+02 1.400765893e+03 0.50 2.048665347e+02 3.527982104e+02 1.241898024e+03 0.52 1.875526388e+02 3.400115516e+02 1.104081881e+03 0.54 1.718185731e+02 3.274886137e+02 9.840652705e+02 0.56 1.574836063e+02 3.152482123e+02 8.791711373e+02 0.58 1.443923868e+02 3.032987734e+02 7.871835284e+02 0.60 1.324106954e+02 2.916405956e+02 7.062584982e+02 0.62 1.214220205e+02 2.802732576e+02 6.348539989e+02 0.64 1.113247762e+02 2.691957408e+02 5.716743479e+02 0.66 1.020300269e+02 2.584065212e+02 5.156259682e+02 0.68 9.345961390e+01 2.479036454e+02 4.657819076e+02 0.70 8.554460340e+01 2.376847936e+02 4.213532418e+02 0.72 7.822399409e+01 2.277473328e+02 3.816659045e+02 0.74 7.144363443e+01 2.180883614e+02 3.461418218e+02 0.76 6.515531139e+01 2.087047482e+02 3.142834811e+02 0.78 5.931597977e+01 1.995931649e+02 2.856612502e+02 0.80 5.388710747e+01 1.907501155e+02 2.599029128e+02 0.82 4.883411691e+01 1.821719613e+02 2.366849972e+02 0.84 4.412590659e+01 1.738549430e+02 2.157255617e+02 0.86 3.973443962e+01 1.657896695e+02 1.967781690e+02 0.88 3.563438877e+01 1.579484113e+02 1.796268353e+02 0.90 3.180282903e+01 1.503308470e+02 1.640817811e+02 0.92 2.821897047e+01 1.429391980e+02 1.499758431e+02 0.94 2.486401573e+01 1.357745056e+02 1.371614360e+02 0.96 2.181694785e+01 1.288368370e+02 1.255079690e+02 0.98 1.914649718e+01 1.221254556e+02 1.148996444e+02 1.00 1.680352969e+01 1.156389618e+02 1.052327271e+02 1.02 1.474517328e+01 1.093754102e+02 9.631656738e+01 1.04 1.293445457e+01 1.033324069e+02 8.800744353e+01 1.06 1.133944196e+01 9.750719018e+01 8.027725248e+01 1.08 9.932520862e+00 9.189669787e+01 7.309860856e+01 1.10 8.689779746e+00 8.649762312e+01 6.644376815e+01 1.12 7.590488587e+00 8.130646082e+01 6.028490887e+01 1.14 6.616655142e+00 7.631954609e+01 5.459437295e+01 1.16 5.752646608e+00 7.153308616e+01 4.934487631e+01 1.18 4.984866455e+00 6.694318673e+01 4.450968577e+01 1.20 4.301477887e+00 6.254587368e+01 4.006276642e+01 1.22 3.692166820e+00 5.833711095e+01 3.597890169e+01 1.24 3.147938376e+00 5.431281515e+01 3.223378852e+01 1.26 2.660941909e+00 5.046886748e+01 2.880411002e+01 1.28 2.224320313e+00 4.680112339e+01 2.566758818e+01 1.30 1.832080082e+00 4.330542042e+01 2.280301868e+01 1.32 1.478979098e+00 3.997758442e+01 2.019029035e+01 1.34 1.160429601e+00 3.681343452e+01 1.781039108e+01 1.36 8.724141914e-01 3.380878710e+01 1.564540228e+01 1.38 6.114130276e-01 3.095945879e+01 1.367848375e+01 1.40 3.743406426e-01 2.826126888e+01 1.189385043e+01 1.42 1.584910639e-01 2.571004110e+01 1.027674272e+01 1.44 -3.850991016e-02 2.330160498e+01 8.813391534e+00 1.46 -2.187462545e-01 2.103179678e+01 7.490979487e+00 1.48 -3.840479103e-01 1.889646028e+01 6.297599089e+00 1.50 -5.360223489e-01 1.689144717e+01 5.222208971e+00 1.52 -6.760821205e-01 1.501261740e+01 4.254588906e+00 1.54 -8.054689175e-01 1.325583933e+01 3.385294315e+00 1.56 -9.252746109e-01 1.161698985e+01 2.605610831e+00 1.58 -1.036459653e+00 1.009195434e+01 1.907509397e+00 1.60 -1.139869188e+00 8.676626664e+00 1.283602300e+00 1.62 -1.236247163e+00 7.366909055e+00 7.271004456e-01 1.64 -1.326248700e+00 6.158712052e+00 2.317721347e-01 1.66 -1.410450944e+00 5.047954359e+00 -2.080964829e-01 1.68 -1.489362579e+00 4.030562728e+00 -5.977391289e-01 1.70 -1.563432192e+00 3.102471829e+00 -9.419452052e-01 1.72 -1.633055609e+00 2.259624115e+00 -1.245093633e+00 1.74 -1.698582347e+00 1.497969692e+00 -1.511184700e+00 1.76 -1.760321283e+00 8.134661815e-01 -1.743869918e+00 1.78 -1.818545641e+00 2.020785903e-01 -1.946479913e+00 1.80 -1.873497376e+00 -3.402208269e-01 -2.122050401e+00 1.82 -1.925391032e+00 -8.174527032e-01 -2.273346284e+00 1.84 -1.974417138e+00 -1.233630699e+00 -2.402883957e+00 1.86 -2.020745198e+00 -1.592761642e+00 -2.512951881e+00 1.88 -2.064526318e+00 -1.898845676e+00 -2.605629515e+00 1.90 -2.105895521e+00 -2.155876409e+00 -2.682804687e+00 1.92 -2.144973792e+00 -2.367841072e+00 -2.746189483e+00 1.94 -2.181869864e+00 -2.538720672e+00 -2.797334761e+00 1.96 -2.216681805e+00 -2.672490167e+00 -2.837643351e+00 1.98 -2.249498402e+00 -2.773118633e+00 -2.868382059e+00 2.00 -2.280400390e+00 -2.844569438e+00 -2.890692128e+00 2.02 -2.309461524e+00 -2.890800428e+00 -2.909130334e+00 2.04 -2.336749527e+00 -2.915764111e+00 -2.927285039e+00 2.06 -2.362326925e+00 -2.923407845e+00 -2.944754947e+00 2.08 -2.386251772e+00 -2.917674031e+00 -2.961128904e+00 2.10 -2.408578297e+00 -2.902500310e+00 -2.975985364e+00 2.12 -2.429357467e+00 -2.881819755e+00 -2.988891464e+00 2.14 -2.448637477e+00 -2.859561072e+00 -2.999402152e+00 2.16 -2.466464189e+00 -2.839548791e+00 -3.007059346e+00 2.18 -2.482881507e+00 -2.823303466e+00 -3.011391169e+00 2.20 -2.497914765e+00 -2.810041865e+00 -3.011911233e+00 2.22 -2.511446084e+00 -2.798921770e+00 -3.008310240e+00 2.24 -2.523234290e+00 -2.789275975e+00 -3.001032063e+00 2.26 -2.533075463e+00 -2.780478676e+00 -2.990696585e+00 2.28 -2.540845828e+00 -2.771894360e+00 -2.977907013e+00 2.30 -2.546485210e+00 -2.762862198e+00 -2.963249453e+00 2.32 -2.549983181e+00 -2.752706624e+00 -2.947202106e+00 2.34 -2.551367773e+00 -2.740764851e+00 -2.929863622e+00 2.36 -2.550696194e+00 -2.726753961e+00 -2.911223824e+00 2.38 -2.548047425e+00 -2.710767707e+00 -2.891253515e+00 2.40 -2.543506150e+00 -2.692916930e+00 -2.869903693e+00 2.42 -2.537138526e+00 -2.673315610e+00 -2.847119740e+00 2.44 -2.528897512e+00 -2.652097355e+00 -2.822893445e+00 2.46 -2.518657644e+00 -2.629403118e+00 -2.797230028e+00 2.48 -2.506362851e+00 -2.605375837e+00 -2.770134764e+00 2.50 -2.491999840e+00 -2.580160286e+00 -2.741612992e+00 2.52 -2.475445090e+00 -2.553901393e+00 -2.711707436e+00 2.54 -2.456586302e+00 -2.526742706e+00 -2.680610192e+00 2.56 -2.435322806e+00 -2.498828248e+00 -2.648550746e+00 2.58 -2.411585474e+00 -2.470298342e+00 -2.615758647e+00 2.60 -2.385390885e+00 -2.441277193e+00 -2.582463506e+00 2.62 -2.356801435e+00 -2.411778377e+00 -2.548847289e+00 2.64 -2.325924149e+00 -2.381769257e+00 -2.514901187e+00 2.66 -2.292866644e+00 -2.351229380e+00 -2.480568747e+00 2.68 -2.257755788e+00 -2.320145643e+00 -2.445793583e+00 2.70 -2.220741315e+00 -2.288505712e+00 -2.410519381e+00 2.72 -2.181885120e+00 -2.256260260e+00 -2.374704063e+00 2.74 -2.141226058e+00 -2.223366268e+00 -2.338362299e+00 2.76 -2.098822735e+00 -2.189776999e+00 -2.301523000e+00 2.78 -2.054754768e+00 -2.155448476e+00 -2.264215154e+00 2.80 -2.009141128e+00 -2.120343864e+00 -2.226467827e+00 2.82 -1.962105258e+00 -2.084452576e+00 -2.188303297e+00 2.84 -1.913771257e+00 -2.047769776e+00 -2.149716428e+00 2.86 -1.864277901e+00 -2.010309850e+00 -2.110695301e+00 2.88 -1.813772215e+00 -1.972097346e+00 -2.071228086e+00 2.90 -1.762385369e+00 -1.933164068e+00 -2.031303048e+00 2.92 -1.710249043e+00 -1.893558398e+00 -1.990908545e+00 2.94 -1.657493426e+00 -1.853314073e+00 -1.950033040e+00 2.96 -1.604250946e+00 -1.812432798e+00 -1.908665102e+00 2.98 -1.550636793e+00 -1.770930362e+00 -1.866793415e+00 3.00 -1.496760091e+00 -1.728823334e+00 -1.824406762e+00 3.02 -1.442753660e+00 -1.686146218e+00 -1.781511557e+00 3.04 -1.388773831e+00 -1.642951499e+00 -1.738184208e+00 3.06 -1.334976966e+00 -1.599291384e+00 -1.694518783e+00 3.08 -1.281511890e+00 -1.555228503e+00 -1.650609443e+00 3.10 -1.228527990e+00 -1.510838441e+00 -1.606550553e+00 3.12 -1.176129428e+00 -1.466198581e+00 -1.562436619e+00 3.14 -1.124335050e+00 -1.421386618e+00 -1.518362304e+00 3.16 -1.073168209e+00 -1.376485707e+00 -1.474422486e+00 3.18 -1.022679166e+00 -1.331585937e+00 -1.430712252e+00 3.20 -9.729562433e-01 -1.286774636e+00 -1.387326899e+00 3.22 -9.240601238e-01 -1.242136243e+00 -1.344361772e+00 3.24 -8.760588587e-01 -1.197757154e+00 -1.301911722e+00 3.26 -8.290419594e-01 -1.153722551e+00 -1.260071578e+00 3.28 -7.831044713e-01 -1.110119789e+00 -1.218936307e+00 3.30 -7.383470406e-01 -1.067033686e+00 -1.178601042e+00 3.32 -6.948735853e-01 -1.024546358e+00 -1.139139980e+00 3.34 -6.527855014e-01 -9.826591174e-01 -1.100542912e+00 3.36 -6.121836288e-01 -9.413628704e-01 -1.062778586e+00 3.38 -5.731687868e-01 -9.006579913e-01 -1.025815793e+00 3.40 -5.357733468e-01 -8.605680959e-01 -9.896237379e-01 3.42 -4.999835712e-01 -8.210870503e-01 -9.541725528e-01 3.44 -4.657748651e-01 -7.822357662e-01 -9.194309530e-01 3.46 -4.331212773e-01 -7.440590637e-01 -8.853684135e-01 3.48 -4.019990706e-01 -7.065775982e-01 -8.519574694e-01 3.50 -3.723760440e-01 -6.698346808e-01 -8.191638051e-01 3.52 -3.442154165e-01 -6.338995609e-01 -7.869648040e-01 3.54 -3.174805067e-01 -5.987723885e-01 -7.553221532e-01 3.56 -2.921405634e-01 -5.642327115e-01 -7.242201767e-01 3.58 -2.681661201e-01 -5.306537676e-01 -6.936091592e-01 3.60 -2.455231083e-01 -4.983893174e-01 -6.634973727e-01 3.62 -2.241733140e-01 -4.676973765e-01 -6.337909800e-01 3.64 -2.040737043e-01 -4.389638448e-01 -6.045279260e-01 3.66 -1.851778695e-01 -4.117522604e-01 -5.754948644e-01 3.68 -1.674382570e-01 -3.851276840e-01 -5.460535627e-01 3.70 -1.508049086e-01 -3.584955001e-01 -5.176581543e-01 3.72 -1.352257701e-01 -3.315239413e-01 -4.914434989e-01 3.74 -1.206469790e-01 -3.040820696e-01 -4.686142233e-01 3.76 -1.070101029e-01 -2.761536799e-01 -4.461774947e-01 3.78 -9.424407918e-02 -2.479471238e-01 -4.208723047e-01 3.80 -8.235861869e-02 -2.202333731e-01 -3.911725851e-01 3.82 -7.136278819e-02 -1.936263550e-01 -3.567706105e-01 3.84 -6.125443288e-02 -1.685165942e-01 -3.180979307e-01 3.86 -5.202282093e-02 -1.451885814e-01 -2.779579687e-01 3.88 -4.365082582e-02 -1.238321873e-01 -2.389363180e-01 3.90 -3.611671501e-02 -1.045353700e-01 -2.026034524e-01 3.92 -2.939560377e-02 -8.731119751e-02 -1.698088834e-01 3.94 -2.346062551e-02 -7.211950997e-02 -1.409067965e-01 3.96 -1.828386214e-02 -5.888407697e-02 -1.159254333e-01 3.98 -1.383707254e-02 -4.750598843e-02 -9.469095059e-02 4.00 -1.009225138e-02 -3.787391511e-02 -7.691506939e-02 4.02 -7.022046179e-03 -2.987178307e-02 -6.225449697e-02 4.04 -4.600056370e-03 -2.338433016e-02 -5.034888703e-02 4.06 -2.801034712e-03 -1.830093600e-02 -4.084298082e-02 4.08 -1.601008300e-03 -1.451806358e-02 -3.339755437e-02 4.10 -9.773339051e-04 -1.194058868e-02 -2.769288039e-02 4.12 -8.706922000e-04 -1.042716890e-02 -2.342759863e-02 4.14 -8.706922000e-04 -9.332393653e-03 -2.031517579e-02 4.16 -8.706922000e-04 -8.450611235e-03 -1.807952481e-02 4.18 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