# 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 = CrNi3 # 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 1.138568217e+04 nan nan 0.92 1.036982391e+04 nan nan 0.94 9.448229575e+03 nan nan 0.96 8.610902124e+03 nan nan 0.98 7.849058345e+03 nan nan 1.00 7.154725255e+03 1.051758666e+04 1.185678042e+04 1.02 6.520894864e+03 9.656520244e+03 1.090606042e+04 1.04 5.941422300e+03 8.868049164e+03 1.003497057e+04 1.06 5.410886013e+03 8.145114636e+03 9.236181984e+03 1.08 4.924252223e+03 7.480978591e+03 8.502623971e+03 1.10 4.477461375e+03 6.870373091e+03 7.828169256e+03 1.12 4.066797185e+03 6.308384954e+03 7.207179907e+03 1.14 3.689009972e+03 5.790438750e+03 6.634534193e+03 1.16 3.340963386e+03 5.312760167e+03 6.105842220e+03 1.18 3.020068657e+03 4.871668555e+03 5.617053880e+03 1.20 2.724111428e+03 4.463705788e+03 5.164812037e+03 1.22 2.450839186e+03 4.085953730e+03 4.745972707e+03 1.24 2.198401074e+03 3.736061296e+03 4.357690556e+03 1.26 1.965077333e+03 3.411745051e+03 3.997642160e+03 1.28 1.749135155e+03 3.110845177e+03 3.663523659e+03 1.30 1.549120989e+03 2.831349947e+03 3.353127137e+03 1.32 1.363894945e+03 2.571694797e+03 3.064583305e+03 1.34 1.192294712e+03 2.330472019e+03 2.796244641e+03 1.36 1.033137216e+03 2.106112332e+03 2.546434328e+03 1.38 8.854807132e+02 1.897251565e+03 2.313651673e+03 1.40 7.485478278e+02 1.702685304e+03 2.096616444e+03 1.42 6.214749553e+02 1.521378025e+03 1.894251908e+03 1.44 5.034019951e+02 1.352461559e+03 1.705402255e+03 1.46 3.938490816e+02 1.195017161e+03 1.528961093e+03 1.48 3.021978819e+02 1.048122503e+03 1.363994056e+03 1.50 2.320616673e+02 9.110294044e+02 1.209745945e+03 1.52 1.783094648e+02 7.830235104e+02 1.065655214e+03 1.54 1.370210544e+02 6.633856409e+02 9.310140352e+02 1.56 1.052582014e+02 5.515121919e+02 8.050381291e+02 1.58 8.080130189e+01 4.469590509e+02 6.871385682e+02 1.60 6.195245697e+01 3.518998606e+02 5.767622752e+02 1.62 4.740939912e+01 2.758951589e+02 4.733552619e+02 1.64 3.616229466e+01 2.163761695e+02 3.771495714e+02 1.66 2.743540867e+01 1.696953707e+02 2.973494904e+02 1.68 2.065095139e+01 1.330487048e+02 2.343930904e+02 1.70 1.537094036e+01 1.042392467e+02 1.846513698e+02 1.72 1.125944154e+01 8.155111283e+01 1.453263342e+02 1.74 8.055454303e+00 6.365036376e+01 1.142238423e+02 1.76 5.554861594e+00 4.950244831e+01 8.960267239e+01 1.78 3.596893743e+00 3.831087552e+01 7.010095405e+01 1.80 2.054502414e+00 2.945721865e+01 5.466286585e+01 1.82 8.341533026e-01 2.245873402e+01 4.246255714e+01 1.84 -1.326489549e-01 1.693044081e+01 3.283604809e+01 1.86 -8.998323638e-01 1.256513886e+01 2.524888765e+01 1.88 -1.509878863e+00 9.123068399e+00 1.927819801e+01 1.90 -1.996919772e+00 6.416238462e+00 1.458958218e+01 1.92 -2.388461754e+00 4.294129164e+00 1.091564984e+01 1.94 -2.706522984e+00 2.634342511e+00 8.040338852e+00 1.96 -2.968185363e+00 1.336936613e+00 5.787780342e+00 1.98 -3.187372433e+00 3.195206698e-01 4.014463956e+00 2.00 -3.375097939e+00 -4.860988010e-01 2.603417990e+00 2.02 -3.538586864e+00 -1.133530419e+00 1.461603969e+00 2.04 -3.680702213e+00 -1.656572899e+00 5.280338217e-01 2.06 -3.803107712e+00 -2.079771854e+00 -2.412779596e-01 2.08 -3.907027468e+00 -2.423399849e+00 -8.809356967e-01 2.10 -3.993143499e+00 -2.703863763e+00 -1.417520850e+00 2.12 -4.061784918e+00 -2.934219473e+00 -1.871017087e+00 2.14 -4.113108589e+00 -3.124995077e+00 -2.256556841e+00 2.16 -4.147921791e+00 -3.284464529e+00 -2.585199962e+00 2.18 -4.167461858e+00 -3.419267301e+00 -2.865383223e+00 2.20 -4.173099594e+00 -3.534410630e+00 -3.103885205e+00 2.22 -4.166399486e+00 -3.633594917e+00 -3.306876396e+00 2.24 -4.148973685e+00 -3.719552382e+00 -3.479396426e+00 2.26 -4.122459733e+00 -3.794391031e+00 -3.625222943e+00 2.28 -4.088642253e+00 -3.859875637e+00 -3.747399182e+00 2.30 -4.049303992e+00 -3.917588297e+00 -3.849003026e+00 2.32 -4.006327849e+00 -3.968680609e+00 -3.932712789e+00 2.34 -3.961413229e+00 -4.013589963e+00 -4.000788949e+00 2.36 -3.915236540e+00 -4.052679793e+00 -4.055255843e+00 2.38 -3.868058595e+00 -4.086252528e+00 -4.098134235e+00 2.40 -3.820301178e+00 -4.114459584e+00 -4.131477568e+00 2.42 -3.772459515e+00 -4.137320734e+00 -4.157178659e+00 2.44 -3.724934993e+00 -4.154622916e+00 -4.176497607e+00 2.46 -3.677858637e+00 -4.166137633e+00 -4.190220601e+00 2.48 -3.630898245e+00 -4.171772397e+00 -4.198677840e+00 2.50 -3.583699392e+00 -4.171175058e+00 -4.202160588e+00 2.52 -3.536011244e+00 -4.163881139e+00 -4.201062647e+00 2.54 -3.487611720e+00 -4.149559714e+00 -4.195845176e+00 2.56 -3.438271283e+00 -4.128006551e+00 -4.186713637e+00 2.58 -3.387772530e+00 -4.099548006e+00 -4.173335494e+00 2.60 -3.335931426e+00 -4.064654688e+00 -4.155366107e+00 2.62 -3.282658938e+00 -4.023707422e+00 -4.132634088e+00 2.64 -3.227967966e+00 -3.977067340e+00 -4.105029724e+00 2.66 -3.171982818e+00 -3.925186799e+00 -4.072610049e+00 2.68 -3.114715552e+00 -3.868605786e+00 -4.035609382e+00 2.70 -3.056152121e+00 -3.807906888e+00 -3.994409808e+00 2.72 -2.996379601e+00 -3.743670868e+00 -3.949498802e+00 2.74 -2.935635566e+00 -3.676431427e+00 -3.901298336e+00 2.76 -2.874013673e+00 -3.606652956e+00 -3.850039612e+00 2.78 -2.811506407e+00 -3.534968084e+00 -3.795861835e+00 2.80 -2.748127339e+00 -3.462250026e+00 -3.738969421e+00 2.82 -2.683932118e+00 -3.389516992e+00 -3.679641431e+00 2.84 -2.619083837e+00 -3.317764319e+00 -3.618319528e+00 2.86 -2.553915779e+00 -3.247814962e+00 -3.555729848e+00 2.88 -2.488834060e+00 -3.179945088e+00 -3.492265864e+00 2.90 -2.424360770e+00 -3.114140426e+00 -3.428147161e+00 2.92 -2.360946421e+00 -3.050350080e+00 -3.363598373e+00 2.94 -2.298736069e+00 -2.988578983e+00 -3.298848306e+00 2.96 -2.237628254e+00 -2.928805731e+00 -3.234127402e+00 2.98 -2.177517831e+00 -2.870929353e+00 -3.169600980e+00 3.00 -2.118427854e+00 -2.814738863e+00 -3.105259300e+00 3.02 -2.060487528e+00 -2.760005976e+00 -3.041031401e+00 3.04 -2.003745375e+00 -2.706514851e+00 -2.976827993e+00 3.06 -1.948180875e+00 -2.654058884e+00 -2.912642266e+00 3.08 -1.893743667e+00 -2.602429883e+00 -2.848640738e+00 3.10 -1.840398626e+00 -2.551408373e+00 -2.785116393e+00 3.12 -1.788146865e+00 -2.500771169e+00 -2.722452041e+00 3.14 -1.737016154e+00 -2.450292850e+00 -2.661051190e+00 3.16 -1.687023506e+00 -2.399744065e+00 -2.601178651e+00 3.18 -1.638157754e+00 -2.348917775e+00 -2.542822506e+00 3.20 -1.590385749e+00 -2.297685740e+00 -2.485799031e+00 3.22 -1.543680565e+00 -2.245950816e+00 -2.429967175e+00 3.24 -1.498032618e+00 -2.193664200e+00 -2.375315670e+00 3.26 -1.453431970e+00 -2.140889849e+00 -2.321882111e+00 3.28 -1.409855863e+00 -2.087779009e+00 -2.269660470e+00 3.30 -1.367280611e+00 -2.034599006e+00 -2.218640504e+00 3.32 -1.325682822e+00 -1.981717493e+00 -2.168812992e+00 3.34 -1.285039439e+00 -1.929474767e+00 -2.120169350e+00 3.36 -1.245327649e+00 -1.878032971e+00 -2.072684664e+00 3.38 -1.206524944e+00 -1.827364280e+00 -2.026307559e+00 3.40 -1.168609082e+00 -1.777371401e+00 -1.980984866e+00 3.42 -1.131558058e+00 -1.728024975e+00 -1.936663948e+00 3.44 -1.095350120e+00 -1.679398573e+00 -1.893292598e+00 3.46 -1.059962127e+00 -1.631569332e+00 -1.850817073e+00 3.48 -1.025349272e+00 -1.584572542e+00 -1.809179882e+00 3.50 -9.914513360e-01 -1.538441635e+00 -1.768325497e+00 3.52 -9.582214377e-01 -1.493210309e+00 -1.728201713e+00 3.54 -9.256758100e-01 -1.448912412e+00 -1.688756242e+00 3.56 -8.938472010e-01 -1.405576477e+00 -1.649928017e+00 3.58 -8.627653793e-01 -1.363222625e+00 -1.611642311e+00 3.60 -8.324600475e-01 -1.321870460e+00 -1.573822170e+00 3.62 -8.029610035e-01 -1.281539772e+00 -1.536389028e+00 3.64 -7.742982460e-01 -1.242250565e+00 -1.499262099e+00 3.66 -7.465022958e-01 -1.204023004e+00 -1.462359720e+00 3.68 -7.196033226e-01 -1.166873041e+00 -1.425620696e+00 3.70 -6.936320313e-01 -1.130806218e+00 -1.388995531e+00 3.72 -6.686194217e-01 -1.095826687e+00 -1.352432563e+00 3.74 -6.445959058e-01 -1.061938763e+00 -1.315893626e+00 3.76 -6.215917274e-01 -1.029146921e+00 -1.279379426e+00 3.78 -5.996344910e-01 -9.974557958e-01 -1.242924245e+00 3.80 -5.787536001e-01 -9.668701723e-01 -1.206612506e+00 3.82 -5.589770675e-01 -9.373897825e-01 -1.170584228e+00 3.84 -5.403336892e-01 -9.089739501e-01 -1.135002490e+00 3.86 -5.228532754e-01 -8.815631302e-01 -1.099987192e+00 3.88 -5.065627915e-01 -8.550978160e-01 -1.065565064e+00 3.90 -4.914932005e-01 -8.295178337e-01 -1.031678533e+00 3.92 -4.776710747e-01 -8.047611354e-01 -9.982358896e-01 3.94 -4.651195227e-01 -7.807807804e-01 -9.651833317e-01 3.96 -4.538061451e-01 -7.575568567e-01 -9.325431290e-01 3.98 -4.436403838e-01 -7.350719235e-01 -9.003706485e-01 4.00 -4.345297184e-01 -7.133080660e-01 -8.687130671e-01 4.02 -4.263851331e-01 -6.922471592e-01 -8.376128232e-01 4.04 -4.191214612e-01 -6.718714996e-01 -8.071126922e-01 4.06 -4.126428767e-01 -6.521630793e-01 -7.772554247e-01 4.08 -4.068624390e-01 -6.331044893e-01 -7.480838062e-01 4.10 -4.016929898e-01 -6.146776776e-01 -7.196411441e-01 4.12 -3.970481497e-01 -5.968656689e-01 -6.919702026e-01 4.14 -3.928238761e-01 -5.796501727e-01 -6.651147561e-01 4.16 -3.889106997e-01 -5.630142926e-01 -6.391176066e-01 4.18 -3.852198752e-01 -5.469404688e-01 -6.140229743e-01 4.20 -3.816541336e-01 -5.314101615e-01 -5.898737146e-01 4.22 -3.780757933e-01 -5.164072817e-01 -5.667143277e-01 4.24 -3.743534746e-01 -5.019207461e-01 -5.445856968e-01 4.26 -3.701077107e-01 -4.879599869e-01 -5.235149821e-01 4.28 -3.653077568e-01 -4.745417471e-01 -5.035259770e-01 4.30 -3.599992300e-01 -4.616810158e-01 -4.846396112e-01 4.32 -3.542298118e-01 -4.493892632e-01 -4.668796442e-01 4.34 -3.480821460e-01 -4.376823801e-01 -4.502702823e-01 4.36 -3.416931897e-01 -4.265770598e-01 -4.348317981e-01 4.38 -3.354891063e-01 -4.160825075e-01 -4.205883277e-01 4.40 -3.297413009e-01 -4.062023016e-01 -4.075649348e-01 4.42 -3.240070562e-01 -3.969248725e-01 -3.957486976e-01 4.44 -3.181068516e-01 -3.882067774e-01 -3.850811219e-01 4.46 -3.120695433e-01 -3.799952116e-01 -3.755045156e-01 4.48 -3.059528731e-01 -3.722168125e-01 -3.669615223e-01 4.50 -2.997140581e-01 -3.647986856e-01 -3.593858443e-01 4.52 -2.932034511e-01 -3.576812212e-01 -3.527137198e-01 4.54 -2.862326497e-01 -3.508004939e-01 -3.468885747e-01 4.56 -2.786426310e-01 -3.440906562e-01 -3.418551054e-01 4.58 -2.703425705e-01 -3.374147020e-01 -3.375560046e-01 4.60 -2.613000665e-01 -3.305244705e-01 -3.339139040e-01 4.62 -2.514228137e-01 -3.234822064e-01 -3.308624477e-01 4.64 -2.407144082e-01 -3.165560592e-01 -3.283495371e-01 4.66 -2.292293709e-01 -3.100595198e-01 -3.263227796e-01 4.68 -2.169899964e-01 -3.043235642e-01 -3.247293335e-01 4.70 -2.039954784e-01 -2.996331411e-01 -3.235082893e-01 4.72 -1.902411815e-01 -2.962229728e-01 -3.225079951e-01 4.74 -1.757518081e-01 -2.941344777e-01 -3.215245408e-01 4.76 -1.606318418e-01 -2.930268313e-01 -3.206159567e-01 4.78 -1.451282163e-01 -2.924175434e-01 -3.198312779e-01 4.80 -1.296804298e-01 -2.919429908e-01 -3.191953772e-01 4.82 -1.149048765e-01 -2.913320376e-01 -3.187129479e-01 4.84 -1.014966823e-01 -2.903880989e-01 -3.183719002e-01 4.86 -9.004279831e-02 -2.889787025e-01 -3.181462495e-01 4.88 -8.083164808e-02 -2.870189082e-01 -3.180067996e-01 4.90 -7.378118711e-02 -2.844605287e-01 -3.180229620e-01 4.92 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