# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Fe # implementation = 2025--Sharifi-H--Cr-Ti-Fe--LAMMPS--ipr1 # composition = CrFe3 # 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 3.543520933e+02 nan nan 0.92 3.155427655e+02 nan nan 0.94 2.807871981e+02 nan nan 0.96 2.498417687e+02 nan nan 0.98 2.224073504e+02 3.559261420e+02 nan 1.00 1.979374441e+02 3.236019011e+02 nan 1.02 1.756882558e+02 2.926049344e+02 3.302408736e+02 1.04 1.555931886e+02 2.633384460e+02 2.998977053e+02 1.06 1.375610188e+02 2.360941885e+02 2.709466241e+02 1.08 1.214627800e+02 2.110112554e+02 2.437559161e+02 1.10 1.071490592e+02 1.881205326e+02 2.185300304e+02 1.12 9.446208245e+01 1.673782150e+02 1.953544784e+02 1.14 8.324396162e+01 1.486908876e+02 1.742302074e+02 1.16 7.334213309e+01 1.319341144e+02 1.550997619e+02 1.18 6.461274608e+01 1.169660029e+02 1.378670043e+02 1.20 5.692255860e+01 1.036370074e+02 1.224118494e+02 1.22 5.014975755e+01 9.179686699e+01 1.086011307e+02 1.24 4.418416228e+01 8.129935685e+01 9.629647927e+01 1.26 3.892698735e+01 7.200540945e+01 8.535992293e+01 1.28 3.429029653e+01 6.378502668e+01 7.565773961e+01 1.30 3.019627111e+01 5.651831097e+01 6.706299878e+01 1.32 2.657638135e+01 5.009586187e+01 5.945711904e+01 1.34 2.337052030e+01 4.441871056e+01 5.273067560e+01 1.36 2.052615516e+01 3.939793533e+01 4.678365766e+01 1.38 1.799750642e+01 3.495412046e+01 4.152541217e+01 1.40 1.574477760e+01 3.101670952e+01 3.687435037e+01 1.42 1.373344540e+01 2.752329622e+01 3.275748366e+01 1.44 1.193361257e+01 2.441889368e+01 2.910984794e+01 1.46 1.031942621e+01 2.165521226e+01 2.587387635e+01 1.48 8.868558269e+00 1.918996389e+01 2.299875096e+01 1.50 7.561745168e+00 1.698620612e+01 2.043975873e+01 1.52 6.382383393e+00 1.501173432e+01 1.815767112e+01 1.54 5.316176585e+00 1.323852377e+01 1.611815555e+01 1.56 4.350819223e+00 1.164222378e+01 1.429122769e+01 1.58 3.475724627e+00 1.020170290e+01 1.265074837e+01 1.60 2.681789590e+00 8.898641944e+00 1.117396458e+01 1.62 1.961181994e+00 7.717172998e+00 9.841093793e+00 1.64 1.307059297e+00 6.643560335e+00 8.634953437e+00 1.66 7.133199957e-01 5.665910627e+00 7.540632747e+00 1.68 1.745045429e-01 4.773879850e+00 6.545200194e+00 1.70 -3.142781526e-01 3.958503729e+00 5.637445036e+00 1.72 -7.574637994e-01 3.212030813e+00 4.807650253e+00 1.74 -1.159159707e+00 2.527709733e+00 4.047394112e+00 1.76 -1.523068828e+00 1.899616012e+00 3.349376746e+00 1.78 -1.852513542e+00 1.322542606e+00 2.707269415e+00 1.80 -2.150475102e+00 7.919079484e-01 2.115583888e+00 1.82 -2.419631847e+00 3.036756875e-01 1.569558832e+00 1.84 -2.662392978e+00 -1.457148670e-01 1.065061757e+00 1.86 -2.880928007e+00 -5.594090143e-01 5.985054643e-01 1.88 -3.077192586e+00 -9.401889539e-01 1.667762777e-01 1.90 -3.252952177e+00 -1.290519032e+00 -2.328316507e-01 1.92 -3.409802381e+00 -1.612606995e+00 -6.027039414e-01 1.94 -3.549186755e+00 -1.908473764e+00 -9.450062134e-01 1.96 -3.672412522e+00 -2.179921895e+00 -1.261632669e+00 1.98 -3.780665395e+00 -2.428552649e+00 -1.554227889e+00 2.00 -3.875033766e+00 -2.655821634e+00 -1.824266770e+00 2.02 -3.956530049e+00 -2.863090146e+00 -2.073128263e+00 2.04 -4.026094969e+00 -3.051635745e+00 -2.302108195e+00 2.06 -4.084605904e+00 -3.222657609e+00 -2.512424491e+00 2.08 -4.132882140e+00 -3.377281526e+00 -2.705222036e+00 2.10 -4.171688715e+00 -3.516564556e+00 -2.881577239e+00 2.12 -4.201739988e+00 -3.641499361e+00 -3.042502268e+00 2.14 -4.223703104e+00 -3.753018257e+00 -3.188949535e+00 2.16 -4.238201530e+00 -3.851996988e+00 -3.321817147e+00 2.18 -4.245817409e+00 -3.939258254e+00 -3.441950193e+00 2.20 -4.247094070e+00 -4.015574996e+00 -3.550143232e+00 2.22 -4.242538570e+00 -4.081673480e+00 -3.647143432e+00 2.24 -4.232624069e+00 -4.138236159e+00 -3.733653487e+00 2.26 -4.217792037e+00 -4.185904367e+00 -3.810334362e+00 2.28 -4.198454320e+00 -4.225280827e+00 -3.877807843e+00 2.30 -4.174995062e+00 -4.256932001e+00 -3.936658931e+00 2.32 -4.147772507e+00 -4.281390285e+00 -3.987438076e+00 2.34 -4.117120670e+00 -4.299156075e+00 -4.030663274e+00 2.36 -4.083350908e+00 -4.310699681e+00 -4.066822020e+00 2.38 -4.046753380e+00 -4.316463144e+00 -4.096373148e+00 2.40 -4.007598412e+00 -4.316861918e+00 -4.119748546e+00 2.42 -3.966137773e+00 -4.312286458e+00 -4.137354763e+00 2.44 -3.922605870e+00 -4.303103707e+00 -4.149574525e+00 2.46 -3.877220838e+00 -4.289658429e+00 -4.156768056e+00 2.48 -3.830185213e+00 -4.272273534e+00 -4.159272930e+00 2.50 -3.781687017e+00 -4.251251604e+00 -4.157405768e+00 2.52 -3.731901070e+00 -4.226877117e+00 -4.151465003e+00 2.54 -3.680989841e+00 -4.199417515e+00 -4.141731972e+00 2.56 -3.629104224e+00 -4.169124187e+00 -4.128471877e+00 2.58 -3.576384269e+00 -4.136233374e+00 -4.111934693e+00 2.60 -3.522959868e+00 -4.100967039e+00 -4.092356020e+00 2.62 -3.468951389e+00 -4.063533673e+00 -4.069957890e+00 2.64 -3.414470282e+00 -4.024129061e+00 -4.044949522e+00 2.66 -3.359619634e+00 -3.982937004e+00 -4.017528037e+00 2.68 -3.304494697e+00 -3.940129989e+00 -3.987879127e+00 2.70 -3.249183379e+00 -3.895869838e+00 -3.956177690e+00 2.72 -3.193766702e+00 -3.850308302e+00 -3.922588427e+00 2.74 -3.138319237e+00 -3.803587632e+00 -3.887266400e+00 2.76 -3.082909507e+00 -3.755841115e+00 -3.850357568e+00 2.78 -3.027600364e+00 -3.707193576e+00 -3.811999280e+00 2.80 -2.972449342e+00 -3.657761852e+00 -3.772320751e+00 2.82 -2.917508994e+00 -3.607655248e+00 -3.731443501e+00 2.84 -2.862827195e+00 -3.556975951e+00 -3.689481779e+00 2.86 -2.808447442e+00 -3.505819439e+00 -3.646542955e+00 2.88 -2.754409118e+00 -3.454274850e+00 -3.602727893e+00 2.90 -2.700747754e+00 -3.402425342e+00 -3.558131301e+00 2.92 -2.647495265e+00 -3.350348426e+00 -3.512842068e+00 2.94 -2.594680176e+00 -3.298116287e+00 -3.466943572e+00 2.96 -2.542327827e+00 -3.245796081e+00 -3.420513978e+00 2.98 -2.490460576e+00 -3.193450213e+00 -3.373626520e+00 3.00 -2.439097982e+00 -3.141136615e+00 -3.326349759e+00 3.02 -2.388256972e+00 -3.088908985e+00 -3.278747837e+00 3.04 -2.337952010e+00 -3.036817034e+00 -3.230880713e+00 3.06 -2.288195246e+00 -2.984906707e+00 -3.182804383e+00 3.08 -2.238996659e+00 -2.933220395e+00 -3.134571091e+00 3.10 -2.190364190e+00 -2.881797136e+00 -3.086229534e+00 3.12 -2.142303871e+00 -2.830672807e+00 -3.037825043e+00 3.14 -2.094819939e+00 -2.779880296e+00 -2.989399766e+00 3.16 -2.047914954e+00 -2.729449677e+00 -2.940992838e+00 3.18 -2.001589903e+00 -2.679408366e+00 -2.892640541e+00 3.20 -1.955844301e+00 -2.629781275e+00 -2.844376454e+00 3.22 -1.910676287e+00 -2.580590948e+00 -2.796231604e+00 3.24 -1.866082719e+00 -2.531857703e+00 -2.748234595e+00 3.26 -1.822059259e+00 -2.483599752e+00 -2.700411746e+00 3.28 -1.778600465e+00 -2.435833326e+00 -2.652787214e+00 3.30 -1.735699875e+00 -2.388572782e+00 -2.605383112e+00 3.32 -1.693350088e+00 -2.341830716e+00 -2.558219621e+00 3.34 -1.651542849e+00 -2.295618060e+00 -2.511315103e+00 3.36 -1.610269139e+00 -2.249944177e+00 -2.464686203e+00 3.38 -1.569519251e+00 -2.204816954e+00 -2.418347946e+00 3.40 -1.529282888e+00 -2.160242883e+00 -2.372313840e+00 3.42 -1.489549251e+00 -2.116227142e+00 -2.326595965e+00 3.44 -1.450307134e+00 -2.072773672e+00 -2.281205060e+00 3.46 -1.411545030e+00 -2.029885249e+00 -2.236150618e+00 3.48 -1.373251234e+00 -1.987563550e+00 -2.191440961e+00 3.50 -1.335413965e+00 -1.945809217e+00 -2.147083276e+00 3.52 -1.298021484e+00 -1.904621919e+00 -2.103083677e+00 3.54 -1.261062233e+00 -1.864000408e+00 -2.059447735e+00 3.56 -1.224524974e+00 -1.823942578e+00 -2.016180068e+00 3.58 -1.188398945e+00 -1.784445511e+00 -1.973284184e+00 3.60 -1.152674022e+00 -1.745505534e+00 -1.930763110e+00 3.62 -1.117340901e+00 -1.707118261e+00 -1.888619262e+00 3.64 -1.082391276e+00 -1.669278644e+00 -1.846854522e+00 3.66 -1.047818038e+00 -1.631981015e+00 -1.805470319e+00 3.68 -1.013615477e+00 -1.595219132e+00 -1.764467700e+00 3.70 -9.797794907e-01 -1.558986223e+00 -1.723847413e+00 3.72 -9.463077944e-01 -1.523275024e+00 -1.683609981e+00 3.74 -9.132001302e-01 -1.488077829e+00 -1.643755784e+00 3.76 -8.804584690e-01 -1.453386528e+00 -1.604285136e+00 3.78 -8.480872003e-01 -1.419192653e+00 -1.565198363e+00 3.80 -8.160933023e-01 -1.385487424e+00 -1.526495884e+00 3.82 -7.844864843e-01 -1.352261793e+00 -1.488178290e+00 3.84 -7.532792936e-01 -1.319506499e+00 -1.450246420e+00 3.86 -7.224871778e-01 -1.287212114e+00 -1.412701440e+00 3.88 -6.921284917e-01 -1.255369101e+00 -1.375544918e+00 3.90 -6.622244430e-01 -1.223967872e+00 -1.338778897e+00 3.92 -6.327989650e-01 -1.192998851e+00 -1.302405965e+00 3.94 -6.038785129e-01 -1.162452542e+00 -1.266429319e+00 3.96 -5.754917768e-01 -1.132319602e+00 -1.230852830e+00 3.98 -5.476693104e-01 -1.102590917e+00 -1.195681093e+00 4.00 -5.204430760e-01 -1.073257687e+00 -1.160919475e+00 4.02 -4.960186798e-01 -1.044311516e+00 -1.126574158e+00 4.04 -5.031090760e-01 -1.015744506e+00 -1.092652158e+00 4.06 -4.947033568e-01 -9.875493578e-01 -1.059161352e+00 4.08 -4.416719861e-01 -9.597194757e-01 -1.026110474e+00 4.10 -4.313114853e-01 -9.322490786e-01 -9.935091107e-01 4.12 -4.192770149e-01 -9.051333115e-01 -9.613676751e-01 4.14 -4.074992140e-01 -8.783683591e-01 -9.296973649e-01 4.16 -3.959747106e-01 -8.519515590e-01 -8.985101066e-01 4.18 -3.847000910e-01 -8.258815115e-01 -8.678184800e-01 4.20 -3.736719061e-01 -8.001581825e-01 -8.376356269e-01 4.22 -3.628866753e-01 -7.747829976e-01 -8.079751414e-01 4.24 -3.523408917e-01 -7.497589213e-01 -7.788509449e-01 4.26 -3.420310260e-01 -7.246403846e-01 -7.502771445e-01 4.28 -3.319535315e-01 -6.900906489e-01 -7.222678784e-01 4.30 -3.221048471e-01 -6.178845427e-01 -6.948371484e-01 4.32 -3.124814022e-01 -5.164855070e-01 -6.679986437e-01 4.34 -3.030796195e-01 -4.904700986e-01 -6.417655574e-01 4.36 -2.938959188e-01 -4.770638575e-01 -6.161503995e-01 4.38 -2.849267207e-01 -4.640732713e-01 -5.911648100e-01 4.40 -2.755036954e-01 -4.514731514e-01 -5.668193757e-01 4.42 -2.537568394e-01 -4.392400722e-01 -5.431234540e-01 4.44 -1.872937840e-01 -4.273524981e-01 -5.200850082e-01 4.46 -5.213453461e-02 -4.157908377e-01 -4.977104573e-01 4.48 1.606042155e-02 -4.045374327e-01 -4.760045449e-01 4.50 1.735400036e-02 -3.935764937e-01 -4.549702279e-01 4.52 1.859467547e-02 -3.828939931e-01 -4.346085909e-01 4.54 1.978389603e-02 -3.724775285e-01 -4.149187848e-01 4.56 2.092308326e-02 -3.623161648e-01 -3.958979945e-01 4.58 2.201363053e-02 -3.524002676e-01 -3.775414334e-01 4.60 2.305690333e-02 -3.427213342e-01 -3.598423669e-01 4.62 2.405423940e-02 -3.332718293e-01 -3.427921637e-01 4.64 2.500694882e-02 -3.240450319e-01 -3.263803732e-01 4.66 2.591631416e-02 -3.150348953e-01 -3.105948275e-01 4.68 2.678359064e-02 -3.062359239e-01 -2.954217660e-01 4.70 2.761000636e-02 -2.976430660e-01 -2.808459788e-01 4.72 2.839676249e-02 -2.892516245e-01 -2.668509667e-01 4.74 2.914503354e-02 -2.810571833e-01 -2.534191135e-01 4.76 2.985596762e-02 -2.730555477e-01 -2.405318671e-01 4.78 3.053068670e-02 -2.652426982e-01 -2.281699267e-01 4.80 3.117028695e-02 -2.576147548e-01 -2.163134305e-01 4.82 3.177583901e-02 -2.501679503e-01 -2.049421427e-01 4.84 3.234838835e-02 -2.428986106e-01 -1.940356343e-01 4.86 3.288895559e-02 -2.358031410e-01 -1.835734574e-01 4.88 3.339853688e-02 -2.288780161e-01 -1.735353068e-01 4.90 3.387810421e-02 -2.221197731e-01 -1.639011709e-01 4.92 3.421884216e-02 -2.150804840e-01 -1.543166624e-01 4.94 3.299449144e-02 -2.022375121e-01 -1.408188526e-01 4.96 2.662654145e-02 -1.692751249e-01 -1.141172524e-01 4.98 1.237948796e-02 -9.543545022e-02 -6.240341660e-02 5.00 -6.288820678e-23 -1.459491498e-22 -1.509948054e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 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