# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1 # composition = AlNi3 # 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 2025-07-01 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 2.554611486e+02 nan nan 0.98 2.337842158e+02 nan nan 1.00 2.142170562e+02 nan nan 1.02 1.962304223e+02 nan nan 1.04 1.800066328e+02 nan nan 1.06 1.649940750e+02 nan nan 1.08 1.513117541e+02 2.234020211e+02 nan 1.10 1.388148533e+02 2.063787461e+02 2.332468585e+02 1.12 1.271687494e+02 1.903544111e+02 2.154407328e+02 1.14 1.167571242e+02 1.755082146e+02 1.994696317e+02 1.16 1.069476841e+02 1.620597617e+02 1.842996215e+02 1.18 9.810844490e+01 1.495643181e+02 1.704292020e+02 1.20 8.975992818e+01 1.385038439e+02 1.577446636e+02 1.22 8.237775480e+01 1.278328816e+02 1.462463004e+02 1.24 7.530010339e+01 1.178658798e+02 1.352756431e+02 1.26 6.909874401e+01 1.088745503e+02 1.252403264e+02 1.28 6.309057729e+01 1.005059651e+02 1.158905078e+02 1.30 5.775094890e+01 9.277599958e+01 1.071063833e+02 1.32 5.270283854e+01 8.546011045e+01 9.916223199e+01 1.34 4.798780963e+01 7.901661214e+01 9.157109511e+01 1.36 4.375564069e+01 7.271906623e+01 8.464563772e+01 1.38 3.985741201e+01 6.691809177e+01 7.834098683e+01 1.40 3.615476216e+01 6.151946205e+01 7.225988263e+01 1.42 3.285685965e+01 5.651962178e+01 6.673113447e+01 1.44 2.988881817e+01 5.220091585e+01 6.148614345e+01 1.46 2.701724138e+01 4.810963043e+01 5.694072083e+01 1.48 2.432277972e+01 4.407642780e+01 5.238744673e+01 1.50 2.184211497e+01 4.033901616e+01 4.829732181e+01 1.52 1.974272775e+01 3.698758880e+01 4.435838843e+01 1.54 1.766269205e+01 3.398412730e+01 4.091940565e+01 1.56 1.570714923e+01 3.097507065e+01 3.749983979e+01 1.58 1.393722294e+01 2.822483692e+01 3.438180918e+01 1.60 1.228017547e+01 2.563636286e+01 3.142635070e+01 1.62 1.094132794e+01 2.323736999e+01 2.868114139e+01 1.64 9.523724460e+00 2.101408866e+01 2.634944238e+01 1.66 8.221924971e+00 1.906219157e+01 2.395999450e+01 1.68 7.027095547e+00 1.725097929e+01 2.174102053e+01 1.70 5.931100663e+00 1.546323322e+01 1.968049795e+01 1.72 5.010933831e+00 1.380778884e+01 1.776731384e+01 1.74 4.188090783e+00 1.238618637e+01 1.599118839e+01 1.76 3.349863230e+00 1.095808244e+01 1.467258104e+01 1.78 2.562986336e+00 9.636979893e+00 1.311341672e+01 1.80 1.844354379e+00 8.415344821e+00 1.166740232e+01 1.82 1.228138504e+00 7.431169770e+00 1.044472936e+01 1.84 6.276155148e-01 6.375642774e+00 9.192295878e+00 1.86 1.242155604e-01 5.619089529e+00 8.032065273e+00 1.88 -2.666699003e-01 4.701643858e+00 6.957725607e+00 1.90 -6.753672601e-01 3.855884450e+00 6.079852617e+00 1.92 -1.097719872e+00 3.076798516e+00 5.150567976e+00 1.94 -1.479349552e+00 2.416443083e+00 4.291567274e+00 1.96 -1.823362578e+00 1.752580581e+00 3.498069902e+00 1.98 -2.132636132e+00 1.142735293e+00 2.765626377e+00 2.00 -2.409835823e+00 5.831359657e-01 2.205171414e+00 2.02 -2.657431771e+00 7.027377175e-02 1.573875964e+00 2.04 -2.877713390e+00 -3.991170277e-01 9.927110785e-01 2.06 -3.011932370e+00 -8.280768727e-01 4.582732108e-01 2.08 -3.153208021e+00 -1.219437277e+00 -3.261101078e-02 2.10 -3.295790584e+00 -1.478081891e+00 -3.672001451e-01 2.12 -3.423062610e+00 -1.755741662e+00 -7.333713572e-01 2.14 -3.543669946e+00 -2.060147022e+00 -1.122637636e+00 2.16 -3.646974789e+00 -2.335678615e+00 -1.478158095e+00 2.18 -3.734374809e+00 -2.584385896e+00 -1.802244268e+00 2.20 -3.807166221e+00 -2.808179836e+00 -2.097054452e+00 2.22 -3.866551138e+00 -3.008842553e+00 -2.364604273e+00 2.24 -3.856906146e+00 -3.074559791e+00 -2.578407343e+00 2.26 -3.896644751e+00 -3.241641517e+00 -2.798912409e+00 2.28 -3.925815533e+00 -3.389714258e+00 -2.997307912e+00 2.30 -3.945325564e+00 -3.520164266e+00 -3.175138801e+00 2.32 -3.915667742e+00 -3.634284978e+00 -3.333848967e+00 2.34 -3.811356881e+00 -3.733283276e+00 -3.474787996e+00 2.36 -3.816525278e+00 -3.818285317e+00 -3.599217436e+00 2.38 -3.814391580e+00 -3.890341932e+00 -3.708316621e+00 2.40 -3.805619064e+00 -3.950433668e+00 -3.584345673e+00 2.42 -3.790822429e+00 -3.999475456e+00 -3.680458775e+00 2.44 -3.770571195e+00 -3.921650134e+00 -3.763389916e+00 2.46 -3.745392851e+00 -3.958611791e+00 -3.834101895e+00 2.48 -3.715775789e+00 -3.986434634e+00 -3.893494939e+00 2.50 -3.682172029e+00 -4.005842385e+00 -3.942410738e+00 2.52 -3.644999754e+00 -3.906962483e+00 -3.981636204e+00 2.54 -3.604645669e+00 -3.918468868e+00 -4.011906986e+00 2.56 -3.561467191e+00 -3.923017535e+00 -4.033910746e+00 2.58 -3.515794494e+00 -3.921183156e+00 -4.009694808e+00 2.60 -3.467932408e+00 -3.913501672e+00 -4.019360979e+00 2.62 -3.418162187e+00 -3.900472787e+00 -4.022426605e+00 2.64 -3.366743155e+00 -3.882562304e+00 -4.019424305e+00 2.66 -3.313914241e+00 -3.860204313e+00 -4.010851665e+00 2.68 -3.259895406e+00 -3.833803228e+00 -3.997173450e+00 2.70 -3.184117743e+00 -3.803735699e+00 -3.978823672e+00 2.72 -3.129589269e+00 -3.770352394e+00 -3.956207533e+00 2.74 -3.074351247e+00 -3.705326135e+00 -3.929703230e+00 2.76 -2.947436310e+00 -3.667887536e+00 -3.899663660e+00 2.78 -2.895212038e+00 -3.627953921e+00 -3.866418006e+00 2.80 -2.842503537e+00 -3.585792848e+00 -3.830273230e+00 2.82 -2.767920020e+00 -3.541652959e+00 -3.675692741e+00 2.84 -2.715904732e+00 -3.495765195e+00 -3.641078961e+00 2.86 -2.663704531e+00 -3.448343936e+00 -3.604005044e+00 2.88 -2.611427464e+00 -3.399588064e+00 -3.564722157e+00 2.90 -2.559172151e+00 -3.349681961e+00 -3.523464319e+00 2.92 -2.507028454e+00 -3.298796450e+00 -3.480449462e+00 2.94 -2.455078092e+00 -3.247089665e+00 -3.435880438e+00 2.96 -2.403395222e+00 -3.194707876e+00 -3.389945952e+00 2.98 -2.352046981e+00 -3.141786257e+00 -3.342821447e+00 3.00 -2.301093993e+00 -3.088449611e+00 -3.294669930e+00 3.02 -2.250590834e+00 -3.034813041e+00 -3.245642751e+00 3.04 -2.200586478e+00 -2.980982589e+00 -3.195880330e+00 3.06 -2.151124704e+00 -2.927055823e+00 -3.145512846e+00 3.08 -2.102244478e+00 -2.873122403e+00 -3.094660880e+00 3.10 -2.053980315e+00 -2.819264595e+00 -3.043436017e+00 3.12 -2.006362607e+00 -2.765557766e+00 -2.991941418e+00 3.14 -1.959417937e+00 -2.712070838e+00 -2.940272350e+00 3.16 -1.884234343e+00 -2.620963904e+00 -2.830646641e+00 3.18 -1.840123835e+00 -2.570005507e+00 -2.781729643e+00 3.20 -1.796676194e+00 -2.519343908e+00 -2.732741765e+00 3.22 -1.753908883e+00 -2.469031022e+00 -2.683758244e+00 3.24 -1.711836657e+00 -2.419113994e+00 -2.634848318e+00 3.26 -1.670471776e+00 -2.369635513e+00 -2.586075608e+00 3.28 -1.629824204e+00 -2.320634116e+00 -2.537498479e+00 3.30 -1.589901788e+00 -2.158292086e+00 -2.489170374e+00 3.32 -1.550710433e+00 -2.115831547e+00 -2.441140135e+00 3.34 -1.512254261e+00 -2.073678349e+00 -2.393452298e+00 3.36 -1.474535760e+00 -2.031869585e+00 -2.346147376e+00 3.38 -1.395522948e+00 -1.990438863e+00 -2.299262119e+00 3.40 -1.361360155e+00 -1.949416542e+00 -2.252829766e+00 3.42 -1.327831610e+00 -1.908829946e+00 -2.206880275e+00 3.44 -1.294939565e+00 -1.868703568e+00 -2.161440542e+00 3.46 -1.262685001e+00 -1.829059262e+00 -2.116534607e+00 3.48 -1.231067733e+00 -1.789916424e+00 -2.072183848e+00 3.50 -1.163883256e+00 -1.751292160e+00 -2.028407161e+00 3.52 -1.135132024e+00 -1.713201444e+00 -1.985221132e+00 3.54 -1.106941678e+00 -1.675657270e+00 -1.942640195e+00 3.56 -1.079311323e+00 -1.638670789e+00 -1.900676785e+00 3.58 -1.052239215e+00 -1.602251443e+00 -1.859341477e+00 3.60 -1.025722832e+00 -1.566407087e+00 -1.818643120e+00 3.62 -9.997589435e-01 -1.531144104e+00 -1.778588962e+00 3.64 -9.565679993e-01 -1.496467516e+00 -1.623205622e+00 3.66 -9.323879303e-01 -1.462381085e+00 -1.589522329e+00 3.68 -9.087205483e-01 -1.428887406e+00 -1.556276183e+00 3.70 -8.855613974e-01 -1.395988002e+00 -1.523478601e+00 3.72 -8.629055650e-01 -1.363683403e+00 -1.491139514e+00 3.74 -8.407477279e-01 -1.331973225e+00 -1.459267472e+00 3.76 -8.190821957e-01 -1.300856248e+00 -1.427869734e+00 3.78 -7.979029513e-01 -1.270330481e+00 -1.396952359e+00 3.80 -7.772036880e-01 -1.240393227e+00 -1.366520290e+00 3.82 -7.569778444e-01 -1.211041144e+00 -1.336577434e+00 3.84 -7.372186367e-01 -1.182270304e+00 -1.307126737e+00 3.86 -7.179190882e-01 -1.094979649e+00 -1.278170251e+00 3.88 -6.990720574e-01 -1.069739852e+00 -1.249709200e+00 3.90 -6.806702634e-01 -1.044970512e+00 -1.221744048e+00 3.92 -6.627063095e-01 -1.020669680e+00 -1.194274547e+00 3.94 -6.451727051e-01 -9.968349003e-01 -1.167299801e+00 3.96 -6.280618861e-01 -9.734632536e-01 -1.140818312e+00 3.98 -6.113662331e-01 -9.505513965e-01 -1.114828029e+00 4.00 -5.950780890e-01 -9.280956000e-01 -1.089326394e+00 4.02 -5.791897741e-01 -9.060917849e-01 -1.064310386e+00 4.04 -5.636936012e-01 -8.845355550e-01 -1.039776556e+00 4.06 -5.485818885e-01 -8.634222279e-01 -1.015721069e+00 4.08 -5.338469719e-01 -8.427468639e-01 -9.921397373e-01 4.10 -5.194812156e-01 -8.225042935e-01 -9.690280524e-01 4.12 -5.054770230e-01 -8.026891423e-01 -9.463812171e-01 4.14 -4.918268451e-01 -7.832958546e-01 -9.241941732e-01 4.16 -4.785231892e-01 -7.643187155e-01 -9.024616289e-01 4.18 -4.655586266e-01 -7.457518715e-01 -8.811780836e-01 4.20 -4.529257988e-01 -7.275893494e-01 -8.603378515e-01 4.22 -4.406174244e-01 -7.098250740e-01 -8.399350836e-01 4.24 -4.286263038e-01 -6.924528849e-01 -8.199637881e-01 4.26 -4.169453246e-01 -6.754665517e-01 -8.004178491e-01 4.28 -4.055674657e-01 -6.588597881e-01 -7.812910450e-01 4.30 -3.944858011e-01 -6.426262654e-01 -7.625770645e-01 4.32 -3.836935034e-01 -6.267596244e-01 -7.442695226e-01 4.34 -3.731838464e-01 -6.112534871e-01 -7.263619742e-01 4.36 -3.629502077e-01 -5.961014667e-01 -7.088479279e-01 4.38 -3.529860712e-01 -5.812971779e-01 -6.917208583e-01 4.40 -3.432850280e-01 -5.668342449e-01 -6.749742172e-01 4.42 -3.338407786e-01 -5.527063106e-01 -6.586014445e-01 4.44 -3.246471338e-01 -5.389070433e-01 -6.425959779e-01 4.46 -3.156980153e-01 -5.254301441e-01 -5.975529452e-01 4.48 -3.069874565e-01 -5.122693529e-01 -5.832916464e-01 4.50 -2.985096030e-01 -4.994184544e-01 -5.693420342e-01 4.52 -2.902587126e-01 -4.868712833e-01 -5.556988714e-01 4.54 -2.822291551e-01 -4.746217288e-01 -5.423569147e-01 4.56 -2.744154124e-01 -4.626637395e-01 -5.293109219e-01 4.58 -2.668120779e-01 -4.509913265e-01 -5.165556587e-01 4.60 -2.594138559e-01 -4.395985678e-01 -5.040859049e-01 4.62 -2.522155612e-01 -4.284796106e-01 -4.918964602e-01 4.64 -2.452121181e-01 -4.176286749e-01 -4.799821496e-01 4.66 -2.383985595e-01 -4.070400551e-01 -4.683378280e-01 4.68 -2.317700258e-01 -3.967081230e-01 -4.569583850e-01 4.70 -2.253217641e-01 -3.866273291e-01 -4.458387486e-01 4.72 -2.190491266e-01 -3.767922047e-01 -4.349738891e-01 4.74 -2.129475698e-01 -3.671973629e-01 -4.243588226e-01 4.76 -2.070126528e-01 -3.578374999e-01 -4.139886141e-01 4.78 -2.012400361e-01 -3.487073962e-01 -4.038583798e-01 4.80 -1.956254802e-01 -3.398019171e-01 -3.939632901e-01 4.82 -1.901648438e-01 -3.311160133e-01 -3.842985719e-01 4.84 -1.848540830e-01 -3.226447214e-01 -3.748595100e-01 4.86 -1.796892488e-01 -3.143831643e-01 -3.656414495e-01 4.88 -1.746664864e-01 -3.063265510e-01 -3.566397972e-01 4.90 -1.697820332e-01 -2.984701769e-01 -3.478500226e-01 4.92 -1.650322171e-01 -2.908094236e-01 -3.392676596e-01 4.94 -1.604134552e-01 -2.833397585e-01 -3.308883071e-01 4.96 -1.559222518e-01 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