# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Fe3Mn # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 4.007501026e+04 nan nan 1.02 3.154985922e+04 nan nan 1.04 2.494909547e+04 nan nan 1.06 1.981360421e+04 nan nan 1.08 1.579956114e+04 nan nan 1.10 1.264807812e+04 3.250983749e+04 nan 1.12 1.016319709e+04 2.614619048e+04 3.486625489e+04 1.14 8.195843658e+03 2.110558887e+04 2.815029622e+04 1.16 6.632058936e+03 1.709696471e+04 2.280875204e+04 1.18 5.384318713e+03 1.389673278e+04 1.854391015e+04 1.20 4.385097710e+03 1.133236603e+04 1.512603660e+04 1.22 3.582071529e+03 9.270153875e+03 1.237707633e+04 1.24 2.934524575e+03 7.606030107e+03 1.015844395e+04 1.26 2.410644855e+03 6.258670003e+03 8.361834051e+03 1.28 1.985479962e+03 5.164269182e+03 6.902270397e+03 1.30 1.639382684e+03 4.272576302e+03 5.712824526e+03 1.32 1.356826735e+03 3.543868692e+03 4.740586974e+03 1.34 1.125498874e+03 2.946634134e+03 3.943581393e+03 1.36 9.355999002e+02 2.455786094e+03 3.288388759e+03 1.38 7.793054557e+02 2.051286776e+03 2.748314027e+03 1.40 6.503473845e+02 1.717079295e+03 2.301963715e+03 1.42 5.436889503e+02 1.440255570e+03 1.932138370e+03 1.44 4.552711982e+02 1.210406823e+03 1.624968267e+03 1.46 3.818130639e+02 1.019115321e+03 1.369235930e+03 1.48 3.206545542e+02 8.595540992e+02 1.155842342e+03 1.50 2.696335040e+02 7.261711756e+02 9.773862864e+02 1.52 2.269875012e+02 6.144387177e+02 8.278313433e+02 1.54 1.912760254e+02 5.206544073e+02 7.022410193e+02 1.56 1.613189125e+02 4.417830794e+02 5.965673559e+02 1.58 1.361471970e+02 3.753301931e+02 5.074831945e+02 1.60 1.149634374e+02 3.192409619e+02 4.322470909e+02 1.62 9.710952442e+01 2.718186133e+02 3.685949761e+02 1.64 8.204101943e+01 2.316582686e+02 3.146522912e+02 1.66 6.930679815e+01 1.975944445e+02 2.688638203e+02 1.68 5.853234338e+01 1.686582666e+02 2.299365690e+02 1.70 4.940609231e+01 1.440426381e+02 1.967932679e+02 1.72 4.166809326e+01 1.230739695e+02 1.685346336e+02 1.74 3.510110233e+01 1.051890817e+02 1.444081223e+02 1.76 2.952337287e+01 8.991608051e+01 1.237829258e+02 1.78 2.478261626e+01 7.685861626e+01 1.061293891e+02 1.80 2.075106241e+01 6.568331872e+01 9.100202886e+01 1.82 1.732130285e+01 5.610939967e+01 7.802557102e+01 1.84 1.440268959e+01 4.789984768e+01 6.688342393e+01 1.86 1.191862535e+01 4.085433568e+01 5.730771483e+01 1.88 9.804358674e+00 3.480335769e+01 4.907120968e+01 1.90 8.005126247e+00 2.960330814e+01 4.198113973e+01 1.92 6.474595248e+00 2.513238598e+01 3.587375398e+01 1.94 5.173491634e+00 2.128698698e+01 3.060960923e+01 1.96 4.068508189e+00 1.797869400e+01 2.606982668e+01 1.98 3.131296166e+00 1.513185534e+01 2.215308572e+01 2.00 2.337610363e+00 1.268183049e+01 1.877290410e+01 2.02 1.666685896e+00 1.057336572e+01 1.585522197e+01 2.04 1.100760278e+00 8.759187062e+00 1.333649723e+01 2.06 6.246471853e-01 7.198703006e+00 1.116223033e+01 2.08 2.253595619e-01 5.857083266e+00 9.285642986e+00 2.10 -1.082080241e-01 4.704414310e+00 7.666550168e+00 2.12 -3.855465180e-01 3.714962502e+00 6.270296665e+00 2.14 -6.147571604e-01 2.866576097e+00 5.066976076e+00 2.16 -8.027621244e-01 2.140179636e+00 4.030810914e+00 2.18 -9.555585491e-01 1.519345752e+00 3.139572017e+00 2.20 -1.078324827e+00 9.899322422e-01 2.374089518e+00 2.22 -1.175520285e+00 5.397323950e-01 1.717790338e+00 2.24 -1.250995926e+00 1.580702478e-01 1.156183202e+00 2.26 -1.308063461e+00 -1.643231873e-01 6.766613376e-01 2.28 -1.349545956e+00 -4.354667170e-01 2.682840808e-01 2.30 -1.377845554e+00 -6.623004588e-01 -7.844573104e-02 2.32 -1.395004974e+00 -8.508259963e-01 -3.717668567e-01 2.34 -1.402744477e+00 -1.006226527e+00 -6.187968784e-01 2.36 -1.402533774e+00 -1.133026416e+00 -8.257123697e-01 2.38 -1.395651287e+00 -1.235228269e+00 -9.978948871e-01 2.40 -1.383175729e+00 -1.316319207e+00 -1.140015634e+00 2.42 -1.366006383e+00 -1.379328964e+00 -1.256121120e+00 2.44 -1.344916952e+00 -1.426885910e+00 -1.349708080e+00 2.46 -1.320581563e+00 -1.461265027e+00 -1.423787618e+00 2.48 -1.293602854e+00 -1.484428988e+00 -1.480940090e+00 2.50 -1.264541044e+00 -1.498063286e+00 -1.523362848e+00 2.52 -1.233883902e+00 -1.503606260e+00 -1.552995322e+00 2.54 -1.202053842e+00 -1.502274723e+00 -1.571648208e+00 2.56 -1.169416226e+00 -1.495085919e+00 -1.580918585e+00 2.58 -1.136286423e+00 -1.482909279e+00 -1.582202759e+00 2.60 -1.102932940e+00 -1.466530940e+00 -1.576714813e+00 2.62 -1.069580551e+00 -1.446611305e+00 -1.565503664e+00 2.64 -1.036420356e+00 -1.423707845e+00 -1.549482734e+00 2.66 -1.003614014e+00 -1.398351539e+00 -1.529446865e+00 2.68 -9.712966823e-01 -1.371023492e+00 -1.506085677e+00 2.70 -9.395794383e-01 -1.342139443e+00 -1.479995171e+00 2.72 -9.085512571e-01 -1.312042670e+00 -1.451698926e+00 2.74 -8.782806052e-01 -1.281015172e+00 -1.421668602e+00 2.76 -8.488165729e-01 -1.249299660e+00 -1.390315949e+00 2.78 -8.201839368e-01 -1.217105018e+00 -1.357997394e+00 2.80 -7.923825699e-01 -1.184610456e+00 -1.325019671e+00 2.82 -7.653971392e-01 -1.151969044e+00 -1.291644627e+00 2.84 -7.392058397e-01 -1.119310737e+00 -1.258093320e+00 2.86 -7.137882715e-01 -1.086744929e+00 -1.224549500e+00 2.88 -6.891131676e-01 -1.054367386e+00 -1.191162545e+00 2.90 -6.651412181e-01 -1.022272613e+00 -1.158049916e+00 2.92 -6.418516833e-01 -9.905460037e-01 -1.125299205e+00 2.94 -6.192274055e-01 -9.592629491e-01 -1.092969813e+00 2.96 -5.972485005e-01 -9.284900451e-01 -1.061095233e+00 2.98 -5.759007453e-01 -8.982860900e-01 -1.029716654e+00 3.00 -5.551786756e-01 -8.687029017e-01 -9.988899691e-01 3.02 -5.350766795e-01 -8.397859758e-01 -9.686503286e-01 3.04 -5.155894458e-01 -8.115750031e-01 -9.390251844e-01 3.06 -4.967119940e-01 -7.841042653e-01 -9.100364034e-01 3.08 -4.784395700e-01 -7.574029219e-01 -8.817009412e-01 3.10 -4.607675097e-01 -7.314952033e-01 -8.540313843e-01 3.12 -4.436910747e-01 -7.064005198e-01 -8.270363780e-01 3.14 -4.272052621e-01 -6.821334981e-01 -8.007209529e-01 3.16 -4.113045942e-01 -6.587038983e-01 -7.750867617e-01 3.18 -3.959828882e-01 -6.361129728e-01 -7.501322373e-01 3.20 -3.812330104e-01 -6.143517813e-01 -7.258526816e-01 3.22 -3.670466155e-01 -5.934070137e-01 -7.022402932e-01 3.24 -3.534138738e-01 -5.732612911e-01 -6.792841401e-01 3.26 -3.403231875e-01 -5.538928467e-01 -6.569700861e-01 3.28 -3.277608978e-01 -5.352751767e-01 -6.352806738e-01 3.30 -3.157109838e-01 -5.173766641e-01 -6.141949713e-01 3.32 -3.041570344e-01 -5.001632246e-01 -5.936929471e-01 3.34 -2.930894409e-01 -4.836079095e-01 -5.737702671e-01 3.36 -2.824994453e-01 -4.676829466e-01 -5.544267909e-01 3.38 -2.723768022e-01 -4.523565959e-01 -5.356622798e-01 3.40 -2.627095568e-01 -4.375928223e-01 -5.174763260e-01 3.42 -2.534838195e-01 -4.233509554e-01 -4.998682631e-01 3.44 -2.446835370e-01 -4.095853380e-01 -4.828370618e-01 3.46 -2.362902620e-01 -3.962472728e-01 -4.663812115e-01 3.48 -2.282829198e-01 -3.833107933e-01 -4.504985904e-01 3.50 -2.206375738e-01 -3.707670155e-01 -4.351863238e-01 3.52 -2.133271892e-01 -3.586079335e-01 -4.204406344e-01 3.54 -2.063222477e-01 -3.468260797e-01 -4.062566836e-01 3.56 -1.996025763e-01 -3.354144723e-01 -3.926284052e-01 3.58 -1.931560288e-01 -3.243665588e-01 -3.795483337e-01 3.60 -1.869699343e-01 -3.136761549e-01 -3.670074260e-01 3.62 -1.810307919e-01 -3.033373803e-01 -3.549948789e-01 3.64 -1.753241867e-01 -2.933445922e-01 -3.434979420e-01 3.66 -1.698347058e-01 -2.836923150e-01 -3.325012916e-01 3.68 -1.645472292e-01 -2.743751692e-01 -3.219851825e-01 3.70 -1.594522773e-01 -2.653877972e-01 -3.119270037e-01 3.72 -1.545421601e-01 -2.567247883e-01 -3.023018094e-01 3.74 -1.498092041e-01 -2.483806019e-01 -2.930821006e-01 3.76 -1.452457284e-01 -2.403494893e-01 -2.842376057e-01 3.78 -1.408440208e-01 -2.326254152e-01 -2.757350581e-01 3.80 -1.365963148e-01 -2.252019774e-01 -2.675379728e-01 3.82 -1.324948119e-01 -2.180723264e-01 -2.596070423e-01 3.84 -1.285328629e-01 -2.112290846e-01 -2.519160196e-01 3.86 -1.247052281e-01 -2.046642637e-01 -2.444552917e-01 3.88 -1.210069294e-01 -1.983691838e-01 -2.372165926e-01 3.90 -1.174331812e-01 -1.923343899e-01 -2.301921640e-01 3.92 -1.139793836e-01 -1.865495698e-01 -2.233747340e-01 3.94 -1.106411152e-01 -1.810034714e-01 -2.167574941e-01 3.96 -1.074141265e-01 -1.756838190e-01 -2.103340767e-01 3.98 -1.042943333e-01 -1.705772311e-01 -2.040985314e-01 4.00 -1.012778099e-01 -1.656691363e-01 -1.980453020e-01 4.02 -9.836078382e-02 -1.609436909e-01 -1.921692025e-01 4.04 -9.553962891e-02 -1.563836955e-01 -1.864653930e-01 4.06 -9.281086018e-02 -1.519724096e-01 -1.809293565e-01 4.08 -9.017112801e-02 -1.477018318e-01 -1.755568738e-01 4.10 -8.761721287e-02 -1.435670793e-01 -1.703440002e-01 4.12 -8.514602012e-02 -1.395634457e-01 -1.652870410e-01 4.14 -8.275457509e-02 -1.356863934e-01 -1.603825277e-01 4.16 -8.044001820e-02 -1.319315483e-01 -1.556271934e-01 4.18 -7.819960045e-02 -1.282946939e-01 -1.510179493e-01 4.20 -7.603067896e-02 -1.247717660e-01 -1.465518603e-01 4.22 -7.393055193e-02 -1.213588474e-01 -1.422261216e-01 4.24 -7.189528067e-02 -1.180521627e-01 -1.380380343e-01 4.26 -6.992051078e-02 -1.148480732e-01 -1.339849823e-01 4.28 -6.800220498e-02 -1.117430721e-01 -1.300644083e-01 4.30 -6.613663720e-02 -1.087337797e-01 -1.262737902e-01 4.32 -6.432038087e-02 -1.058169389e-01 -1.226106184e-01 4.34 -6.255029731e-02 -1.029894105e-01 -1.190723716e-01 4.36 -6.082352413e-02 -1.002481692e-01 -1.156564943e-01 4.38 -5.913746380e-02 -9.759029904e-02 -1.123603738e-01 4.40 -5.748977223e-02 -9.501298982e-02 -1.091813168e-01 4.42 -5.587834747e-02 -9.251353284e-02 -1.061165270e-01 4.44 -5.430131844e-02 -9.008931727e-02 -1.031630826e-01 4.46 -5.275703378e-02 -8.773782651e-02 -1.003179131e-01 4.48 -5.124405072e-02 -8.545633078e-02 -9.757777773e-02 4.50 -4.976112402e-02 -8.324102830e-02 -9.493924245e-02 4.52 -4.830719504e-02 -8.108806230e-02 -9.239865818e-02 4.54 -4.688138077e-02 -7.899383456e-02 -8.995213854e-02 4.56 -4.548296298e-02 -7.695499647e-02 -8.759553799e-02 4.58 -4.411137743e-02 -7.496844012e-02 -8.532442991e-02 4.60 -4.276620310e-02 -7.303128952e-02 -8.313408489e-02 4.62 -4.144706452e-02 -7.114089182e-02 -8.101944912e-02 4.64 -4.015279307e-02 -6.929480869e-02 -7.897512279e-02 4.66 -3.888187797e-02 -6.749080766e-02 -7.699533873e-02 4.68 -3.763305355e-02 -6.572685363e-02 -7.507416297e-02 4.70 -3.640529254e-02 -6.400110033e-02 -7.320803972e-02 4.72 -3.519779065e-02 -6.231188195e-02 -7.139517769e-02 4.74 -3.400995125e-02 -6.065770475e-02 -6.963387848e-02 4.76 -3.284136999e-02 -5.903723877e-02 -6.792250264e-02 4.78 -3.169181948e-02 -5.744930956e-02 -6.625946748e-02 4.80 -3.056123392e-02 -5.589289002e-02 -6.464324500e-02 4.82 -2.944969381e-02 -5.436709221e-02 -6.307235992e-02 4.84 -2.835741064e-02 -5.287115926e-02 -6.154538769e-02 4.86 -2.728471158e-02 -5.140445734e-02 -6.006095271e-02 4.88 -2.623202416e-02 -4.996646768e-02 -5.861772649e-02 4.90 -2.519986107e-02 -4.855677853e-02 -5.721442596e-02 4.92 -2.418880478e-02 -4.717507732e-02 -5.584981178e-02 4.94 -2.319949236e-02 -4.582114276e-02 -5.452268681e-02 4.96 -2.223260019e-02 -4.449483700e-02 -5.323189449e-02 4.98 -2.128882872e-02 -4.319609783e-02 -5.197631746e-02 5.00 -2.036888720e-02 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