# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr2 # 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 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 nan nan nan 0.88 nan nan nan 0.90 1.737868922e+03 nan nan 0.92 1.592174087e+03 nan nan 0.94 1.459848448e+03 nan nan 0.96 1.339519901e+03 nan nan 0.98 1.229934427e+03 nan nan 1.00 1.129920204e+03 1.614942295e+03 1.807740312e+03 1.02 1.038393258e+03 1.492087204e+03 1.671689486e+03 1.04 9.544261268e+02 1.379271091e+03 1.546879978e+03 1.06 8.771904973e+02 1.275372581e+03 1.432281376e+03 1.08 8.059233345e+02 1.179488220e+03 1.326885739e+03 1.10 7.400499153e+02 1.090953807e+03 1.229791547e+03 1.12 6.791049369e+02 1.009144448e+03 1.140177775e+03 1.14 6.226948225e+02 9.334623059e+02 1.057263710e+03 1.16 5.704638962e+02 8.633905015e+02 9.803348129e+02 1.18 5.221085324e+02 7.984363257e+02 9.087865298e+02 1.20 4.773602545e+02 7.381344464e+02 8.422224413e+02 1.22 4.359334897e+02 6.820551978e+02 7.802741526e+02 1.24 3.975885940e+02 6.298209915e+02 7.225977439e+02 1.26 3.621147587e+02 5.811301162e+02 6.689091907e+02 1.28 3.292953693e+02 5.357325207e+02 6.189249402e+02 1.30 2.989375479e+02 4.934013378e+02 5.723648149e+02 1.32 2.708881795e+02 4.539533202e+02 5.289852443e+02 1.34 2.450018138e+02 4.172238212e+02 4.885626521e+02 1.36 2.211304550e+02 3.830323345e+02 4.508781860e+02 1.38 1.991371512e+02 3.512164313e+02 4.157258652e+02 1.40 1.789007670e+02 3.216287584e+02 3.829122680e+02 1.42 1.602967548e+02 2.941346695e+02 3.522673054e+02 1.44 1.432015136e+02 2.686112037e+02 3.236318673e+02 1.46 1.275071165e+02 2.449255211e+02 2.968777756e+02 1.48 1.131143943e+02 2.229407706e+02 2.718944622e+02 1.50 9.992841143e+01 2.025412092e+02 2.485852865e+02 1.52 8.784946312e+01 1.836254035e+02 2.268689886e+02 1.54 7.677553881e+01 1.660948102e+02 2.066517045e+02 1.56 6.661805679e+01 1.498578673e+02 1.878313282e+02 1.58 5.729636022e+01 1.348373932e+02 1.703225557e+02 1.60 4.873199644e+01 1.209619856e+02 1.540451369e+02 1.62 4.085115465e+01 1.081502779e+02 1.389191217e+02 1.64 3.358084166e+01 9.631566547e+01 1.248735904e+02 1.66 2.685709036e+01 8.537909088e+01 1.118400663e+02 1.68 2.064996488e+01 7.526854926e+01 9.974934114e+01 1.70 1.537094036e+01 6.591282505e+01 8.853943105e+01 1.72 1.125944154e+01 5.724262729e+01 7.815706519e+01 1.74 8.055454303e+00 4.919366174e+01 6.855389240e+01 1.76 5.554861594e+00 4.171301965e+01 5.968030115e+01 1.78 3.596893743e+00 3.476347623e+01 5.148702379e+01 1.80 2.054502413e+00 2.831332791e+01 4.392984410e+01 1.82 8.341533025e-01 2.233575376e+01 3.697109376e+01 1.84 -1.326489549e-01 1.693044081e+01 3.057084706e+01 1.86 -8.998323639e-01 1.256513886e+01 2.468383455e+01 1.88 -1.509878863e+00 9.123068400e+00 1.926975408e+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 5.787780341e+00 1.98 -3.187372433e+00 3.195206699e-01 4.014463956e+00 2.00 -3.375097936e+00 -4.860987906e-01 2.603418005e+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 -3.625222944e+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 -4.114459583e+00 -4.131477567e+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 -4.171175059e+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 -2.874013672e+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 -2.060487527e+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 -1.840398625e+00 -2.551408373e+00 -2.785116393e+00 3.12 -1.788146865e+00 -2.500771169e+00 -2.722452041e+00 3.14 -1.737016153e+00 -2.450292850e+00 -2.661051190e+00 3.16 -1.687023505e+00 -2.399744065e+00 -2.601178651e+00 3.18 -1.638157752e+00 -2.348917775e+00 -2.542822506e+00 3.20 -1.590385748e+00 -2.297685740e+00 -2.485799031e+00 3.22 -1.543680563e+00 -2.245950816e+00 -2.429967175e+00 3.24 -1.498032615e+00 -2.193664200e+00 -2.375315670e+00 3.26 -1.453431968e+00 -2.140889849e+00 -2.321882111e+00 3.28 -1.409855863e+00 -2.087779008e+00 -2.269660470e+00 3.30 -1.367280606e+00 -2.034599005e+00 -2.218640504e+00 3.32 -1.325682822e+00 -1.981717493e+00 -2.168812992e+00 3.34 -1.285039432e+00 -1.929474767e+00 -2.120169349e+00 3.36 -1.245327646e+00 -1.878032971e+00 -2.072684664e+00 3.38 -1.206524944e+00 -1.827364280e+00 -2.026307559e+00 3.40 -1.168609077e+00 -1.777371400e+00 -1.980984866e+00 3.42 -1.131558047e+00 -1.728024974e+00 -1.936663948e+00 3.44 -1.095350105e+00 -1.679398572e+00 -1.893292598e+00 3.46 -1.059962110e+00 -1.631569331e+00 -1.850817072e+00 3.48 -1.025349253e+00 -1.584572542e+00 -1.809179882e+00 3.50 -9.914513135e-01 -1.538441635e+00 -1.768325496e+00 3.52 -9.582214116e-01 -1.493210307e+00 -1.728201713e+00 3.54 -9.256757849e-01 -1.448912411e+00 -1.688756242e+00 3.56 -8.938471911e-01 -1.405576474e+00 -1.649928016e+00 3.58 -8.627653764e-01 -1.363222623e+00 -1.611642309e+00 3.60 -8.324600011e-01 -1.321870455e+00 -1.573822167e+00 3.62 -8.029609429e-01 -1.281539771e+00 -1.536389027e+00 3.64 -7.742982578e-01 -1.242250562e+00 -1.499262096e+00 3.66 -7.465022139e-01 -1.204022998e+00 -1.462359720e+00 3.68 -7.196032584e-01 -1.166873033e+00 -1.425620692e+00 3.70 -6.936320110e-01 -1.130806211e+00 -1.388995531e+00 3.72 -6.686192724e-01 -1.095826680e+00 -1.352432560e+00 3.74 -6.445959243e-01 -1.061938754e+00 -1.315893619e+00 3.76 -6.215915169e-01 -1.029146910e+00 -1.279379421e+00 3.78 -5.996344951e-01 -9.974557803e-01 -1.242924244e+00 3.80 -5.787533991e-01 -9.668701528e-01 -1.206612506e+00 3.82 -5.589768910e-01 -9.373897637e-01 -1.170584227e+00 3.84 -5.403337332e-01 -9.089739354e-01 -1.135002489e+00 3.86 -5.228527994e-01 -8.815631166e-01 -1.099987192e+00 3.88 -5.065629990e-01 -8.550977872e-01 -1.065565062e+00 3.90 -4.914929405e-01 -8.295177997e-01 -1.031678521e+00 3.92 -4.776704047e-01 -8.047611117e-01 -9.982358617e-01 3.94 -4.651199460e-01 -7.807807420e-01 -9.651833035e-01 3.96 -4.538059353e-01 -7.575568024e-01 -9.325431216e-01 3.98 -4.436397669e-01 -7.350718897e-01 -9.003706334e-01 4.00 -4.345306658e-01 -7.133079903e-01 -8.687130152e-01 4.02 -4.263872161e-01 -6.922471200e-01 -8.376128052e-01 4.04 -4.191205852e-01 -6.718713978e-01 -8.071126592e-01 4.06 -4.126426823e-01 -6.521630371e-01 -7.772553554e-01 4.08 -4.068654596e-01 -6.331043348e-01 -7.480838029e-01 4.10 -4.016985437e-01 -6.146776575e-01 -7.196410359e-01 4.12 -3.970498475e-01 -5.968654291e-01 -6.919702112e-01 4.14 -3.928257184e-01 -5.796501118e-01 -6.651146074e-01 4.16 -3.889266279e-01 -5.630141921e-01 -6.391176236e-01 4.18 -3.852519934e-01 -5.469401330e-01 -6.140227781e-01 4.20 -3.816926698e-01 -5.314103260e-01 -5.898737047e-01 4.22 -3.781325762e-01 -5.164070935e-01 -5.667141528e-01 4.24 -3.744496347e-01 -5.019201551e-01 -5.445854770e-01 4.26 -3.705027685e-01 -4.879602544e-01 -5.235150838e-01 4.28 -3.661430974e-01 -4.745417920e-01 -5.035255520e-01 4.30 -3.612199599e-01 -4.616800164e-01 -4.846395432e-01 4.32 -3.555946207e-01 -4.493895823e-01 -4.668799065e-01 4.34 -3.491768054e-01 -4.376845478e-01 -4.502695894e-01 4.36 -3.419519681e-01 -4.265776906e-01 -4.348314978e-01 4.38 -3.340209210e-01 -4.160807701e-01 -4.205889129e-01 4.40 -3.256577543e-01 -4.062028870e-01 -4.075642820e-01 4.42 -3.173032671e-01 -3.969297869e-01 -3.957477928e-01 4.44 -3.094004062e-01 -3.882118508e-01 -3.850822820e-01 4.46 -3.021307649e-01 -3.799941481e-01 -3.755069215e-01 4.48 -2.953843977e-01 -3.722166593e-01 -3.669610093e-01 4.50 -2.891771612e-01 -3.648134637e-01 -3.593839946e-01 4.52 -2.833768513e-01 -3.577143917e-01 -3.527150281e-01 4.54 -2.778139092e-01 -3.508415930e-01 -3.468942351e-01 4.56 -2.723738929e-01 -3.441155271e-01 -3.418603178e-01 4.58 -2.670232327e-01 -3.374684799e-01 -3.375536357e-01 4.60 -2.617878727e-01 -3.308519867e-01 -3.339126247e-01 4.62 -2.568434250e-01 -3.242562754e-01 -3.308747755e-01 4.64 -2.520587205e-01 -3.177369582e-01 -3.283796104e-01 4.66 -2.471040669e-01 -3.114191561e-01 -3.263645372e-01 4.68 -2.416580557e-01 -3.054974545e-01 -3.247667738e-01 4.70 -2.353902336e-01 -3.002013814e-01 -3.235261163e-01 4.72 -2.279452823e-01 -2.956972526e-01 -3.225812899e-01 4.74 -2.189422551e-01 -2.920154148e-01 -3.218672335e-01 4.76 -2.079966122e-01 -2.890586797e-01 -3.213229586e-01 4.78 -1.949325099e-01 -2.866515898e-01 -3.208888143e-01 4.80 -1.800816168e-01 -2.845924506e-01 -3.205025885e-01 4.82 -1.640921403e-01 -2.827027671e-01 -3.200959341e-01 4.84 -1.482005477e-01 -2.807901886e-01 -3.196075521e-01 4.86 -1.337550770e-01 -2.787222793e-01 -3.189776220e-01 4.88 -1.216174715e-01 -2.764384888e-01 -3.181467774e-01 4.90 -1.120067498e-01 -2.740003730e-01 -3.170733862e-01 4.92 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