# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 7.657712260e+02 nan nan 0.98 7.279721020e+02 nan nan 1.00 6.927354503e+02 nan nan 1.02 6.605501800e+02 nan nan 1.04 6.315552236e+02 nan nan 1.06 6.057482330e+02 7.228182242e+02 nan 1.08 5.830313078e+02 6.912307123e+02 7.792724575e+02 1.10 5.633398079e+02 6.625462058e+02 7.442737858e+02 1.12 5.465691522e+02 6.365448987e+02 7.113712416e+02 1.14 5.325213395e+02 6.131099590e+02 6.806251171e+02 1.16 5.209695797e+02 5.922789791e+02 6.520993561e+02 1.18 5.116432139e+02 5.741581586e+02 6.260764291e+02 1.20 5.042548667e+02 5.585756108e+02 6.026389732e+02 1.22 4.985587317e+02 5.451942591e+02 5.817499415e+02 1.24 4.943822167e+02 5.337425741e+02 5.633731776e+02 1.26 4.914308614e+02 5.238981192e+02 5.475077389e+02 1.28 4.893981845e+02 5.154559234e+02 5.340912007e+02 1.30 4.879738899e+02 5.083664418e+02 5.229750635e+02 1.32 4.868510764e+02 5.025064311e+02 5.138001573e+02 1.34 4.859267561e+02 4.976922251e+02 5.063531702e+02 1.36 4.851243314e+02 4.937873530e+02 5.004432838e+02 1.38 4.844551794e+02 4.907210719e+02 4.958394880e+02 1.40 4.839556238e+02 4.883590811e+02 4.923579696e+02 1.42 4.836215478e+02 4.864670627e+02 4.898159556e+02 1.44 4.833401447e+02 4.848398988e+02 4.879649061e+02 1.46 4.830888119e+02 4.834027016e+02 4.865120612e+02 1.48 4.828300995e+02 4.821854449e+02 4.853141880e+02 1.50 4.825593348e+02 4.812589126e+02 4.843101892e+02 1.52 4.565327066e+02 4.805817350e+02 4.834747919e+02 1.54 3.839453691e+02 4.800468470e+02 4.827521229e+02 1.56 3.256585093e+02 4.795707468e+02 4.821550333e+02 1.58 2.804052255e+02 4.790894435e+02 4.817236366e+02 1.60 2.418628938e+02 4.786308165e+02 4.814434722e+02 1.62 2.052918395e+02 4.782363630e+02 4.812269427e+02 1.64 1.707418644e+02 4.689633370e+02 4.809744707e+02 1.66 1.394437971e+02 4.579999701e+02 4.806532416e+02 1.68 1.125008671e+02 4.471323281e+02 4.802885923e+02 1.70 9.011917717e+01 4.106441103e+02 4.586017597e+02 1.72 7.075236885e+01 3.500147510e+02 4.243253927e+02 1.74 5.390226462e+01 2.830829239e+02 3.788681987e+02 1.76 3.941388992e+01 2.238294787e+02 3.393044954e+02 1.78 2.746785545e+01 1.753023194e+02 3.047292205e+02 1.80 1.809546239e+01 1.380306671e+02 2.728741731e+02 1.82 1.100906189e+01 1.097670452e+02 2.411102257e+02 1.84 5.884548720e+00 8.734450162e+01 2.090687270e+02 1.86 2.316941352e+00 6.932595533e+01 1.770206704e+02 1.88 6.889562945e-03 5.487779281e+01 1.454211695e+02 1.90 -1.325817347e+00 4.300529099e+01 1.148587288e+02 1.92 -1.995934322e+00 3.281897887e+01 8.727910373e+01 1.94 -2.304862054e+00 2.389595428e+01 6.387409168e+01 1.96 -2.553478850e+00 1.622637469e+01 4.505273965e+01 1.98 -2.875268096e+00 9.871058455e+00 3.035647497e+01 2.00 -3.205054948e+00 5.003524522e+00 1.929553888e+01 2.02 -3.483548664e+00 1.622916812e+00 1.137601007e+01 2.04 -3.701371486e+00 -4.950098001e-01 5.945214962e+00 2.06 -3.878566136e+00 -1.687275258e+00 2.405500508e+00 2.08 -4.015982813e+00 -2.298359005e+00 1.794925392e-01 2.10 -4.109936561e+00 -2.597239066e+00 -1.242151692e+00 2.12 -4.158429999e+00 -2.756702182e+00 -2.114390985e+00 2.14 -4.171123983e+00 -2.888510068e+00 -2.615754437e+00 2.16 -4.164620280e+00 -3.089814006e+00 -2.879850173e+00 2.18 -4.156485946e+00 -3.313614369e+00 -3.009644629e+00 2.20 -4.153986588e+00 -3.508621185e+00 -3.076572279e+00 2.22 -4.154976589e+00 -3.656677566e+00 -3.171917654e+00 2.24 -4.150093185e+00 -3.756262026e+00 -3.336931588e+00 2.26 -4.137057951e+00 -3.827357664e+00 -3.525978008e+00 2.28 -4.117273108e+00 -3.888232521e+00 -3.699833415e+00 2.30 -4.090175519e+00 -3.941945367e+00 -3.850001626e+00 2.32 -4.061058108e+00 -3.988143377e+00 -3.962870347e+00 2.34 -4.039642785e+00 -4.034858657e+00 -4.028733187e+00 2.36 -4.027154271e+00 -4.088542488e+00 -4.049584811e+00 2.38 -4.021288513e+00 -4.142830258e+00 -4.051240642e+00 2.40 -4.018217448e+00 -4.186723865e+00 -4.048910324e+00 2.42 -4.013573917e+00 -4.218772905e+00 -4.053584034e+00 2.44 -4.002902130e+00 -4.240761701e+00 -4.067101528e+00 2.46 -3.982064097e+00 -4.249984556e+00 -4.085762126e+00 2.48 -3.948374566e+00 -4.247827313e+00 -4.104417006e+00 2.50 -3.903819668e+00 -4.240195724e+00 -4.116800536e+00 2.52 -3.851174018e+00 -4.228852558e+00 -4.119113187e+00 2.54 -3.793897393e+00 -4.214233565e+00 -4.109522096e+00 2.56 -3.736455668e+00 -4.195948057e+00 -4.090886132e+00 2.58 -3.683436525e+00 -4.174242690e+00 -4.067349693e+00 2.60 -3.638384503e+00 -4.149187961e+00 -4.041184009e+00 2.62 -3.600039532e+00 -4.120964434e+00 -4.012748955e+00 2.64 -3.565779342e+00 -4.089188071e+00 -3.984257466e+00 2.66 -3.532690616e+00 -4.052122288e+00 -3.959819772e+00 2.68 -3.497485155e+00 -4.009062532e+00 -3.940932655e+00 2.70 -3.456718238e+00 -3.961371238e+00 -3.927972712e+00 2.72 -3.408323912e+00 -3.910067869e+00 -3.920987748e+00 2.74 -3.354929110e+00 -3.857111609e+00 -3.919642375e+00 2.76 -3.295912034e+00 -3.805291057e+00 -3.922428241e+00 2.78 -3.230633914e+00 -3.757421461e+00 -3.926535582e+00 2.80 -3.155841457e+00 -3.715701723e+00 -3.929752852e+00 2.82 -3.069203776e+00 -3.680686111e+00 -3.929288514e+00 2.84 -2.968495779e+00 -3.649891398e+00 -3.922477972e+00 2.86 -2.852178912e+00 -3.620740966e+00 -3.907631533e+00 2.88 -2.719282625e+00 -3.590827317e+00 -3.883977192e+00 2.90 -2.569621701e+00 -3.558328108e+00 -3.851628076e+00 2.92 -2.404723225e+00 -3.521971395e+00 -3.810503456e+00 2.94 -2.196387935e+00 -3.480637606e+00 -3.760188479e+00 2.96 -1.998222473e+00 -3.432859744e+00 -3.700935735e+00 2.98 -1.816440173e+00 -3.379302559e+00 -3.634390543e+00 3.00 -1.655897600e+00 -3.320378561e+00 -3.562463754e+00 3.02 -1.523978937e+00 -3.256009751e+00 -3.487186737e+00 3.04 -1.410469125e+00 -3.185260685e+00 -3.411209390e+00 3.06 -1.314874312e+00 -3.107150693e+00 -3.337042142e+00 3.08 -1.232984414e+00 -3.019655173e+00 -3.266718725e+00 3.10 -1.160274316e+00 -2.920355893e+00 -3.202388397e+00 3.12 -1.086369918e+00 -2.805959828e+00 -3.143037622e+00 3.14 -1.002058764e+00 -2.673472057e+00 -3.086000444e+00 3.16 -9.039381104e-01 -2.512724219e+00 -3.029735268e+00 3.18 -7.950404106e-01 -2.345035631e+00 -2.972988166e+00 3.20 -6.812492277e-01 -2.181408794e+00 -2.913889526e+00 3.22 -5.683089000e-01 -2.031450013e+00 -2.851084439e+00 3.24 -4.621247961e-01 -1.880868173e+00 -2.782264308e+00 3.26 -3.691749969e-01 -1.744721793e+00 -2.705002043e+00 3.28 -2.960848078e-01 -1.615776692e+00 -2.617773673e+00 3.30 -2.491750857e-01 -1.494637384e+00 -2.520787843e+00 3.32 -2.315874313e-01 -1.381766179e+00 -2.414488956e+00 3.34 -2.260090039e-01 -1.277566463e+00 -2.301044493e+00 3.36 -2.274381531e-01 -1.182419478e+00 -2.157589597e+00 3.38 -2.372264587e-01 -1.096689393e+00 -2.000342896e+00 3.40 -2.544714681e-01 -1.020705813e+00 -1.838816298e+00 3.42 -2.755309510e-01 -9.542859473e-01 -1.673645758e+00 3.44 -2.958698875e-01 -8.960959259e-01 -1.508417677e+00 3.46 -3.149149280e-01 -8.440247662e-01 -1.345424197e+00 3.48 -3.332343634e-01 -7.961278397e-01 -1.195347678e+00 3.50 -3.502072844e-01 -7.507653986e-01 -1.049625002e+00 3.52 -3.651496981e-01 -7.066568570e-01 -9.132720536e-01 3.54 -3.772850029e-01 -6.625920785e-01 -7.900470606e-01 3.56 -3.859764931e-01 -6.173842058e-01 -6.841682395e-01 3.58 -3.909440889e-01 -5.698664786e-01 -5.998563997e-01 3.60 -3.923706480e-01 -5.188867620e-01 -5.273663885e-01 3.62 -3.908891999e-01 -4.636772451e-01 -4.592178853e-01 3.64 -3.873436325e-01 -4.060474328e-01 -3.961518696e-01 3.66 -3.825702785e-01 -3.486045583e-01 -3.389340777e-01 3.68 -3.773816909e-01 -2.938388677e-01 -2.883535843e-01 3.70 -3.725744748e-01 -2.441798393e-01 -2.452230070e-01 3.72 -3.689547547e-01 -2.019188383e-01 -2.103813555e-01 3.74 -3.673009145e-01 -1.691108909e-01 -1.843335365e-01 3.76 -3.683859741e-01 -1.477319626e-01 -1.666455652e-01 3.78 -3.730270201e-01 -1.398425326e-01 -1.565238545e-01 3.80 -3.819962152e-01 -1.470332655e-01 -1.531706578e-01 3.82 -3.953841991e-01 -1.606646923e-01 -1.558146099e-01 3.84 -4.126680513e-01 -1.767401533e-01 -1.637108552e-01 3.86 -4.332904922e-01 -1.949244159e-01 -1.761550308e-01 3.88 -4.566914695e-01 -2.148867771e-01 -1.924531533e-01 3.90 -4.822060014e-01 -2.363009899e-01 -2.118965761e-01 3.92 -5.090742183e-01 -2.588440789e-01 -2.337492285e-01 3.94 -5.365333437e-01 -2.822398647e-01 -2.572478384e-01 3.96 -5.638252066e-01 -3.063266897e-01 -2.815476744e-01 3.98 -5.901946337e-01 -3.309661684e-01 -3.055366617e-01 4.00 -6.148996165e-01 -3.561087669e-01 -3.281879306e-01 4.02 -6.372058261e-01 -3.817381583e-01 -3.486087093e-01 4.04 -6.563822922e-01 -4.078014353e-01 -3.661669500e-01 4.06 -6.718610708e-01 -4.340594862e-01 -3.806309106e-01 4.08 -6.839233926e-01 -4.602318200e-01 -3.918130046e-01 4.10 -6.931512514e-01 -4.860404934e-01 -3.995309549e-01 4.12 -7.001274498e-01 -5.112091864e-01 -4.036082155e-01 4.14 -7.054348930e-01 -5.354639694e-01 -4.038754787e-01 4.16 -7.096377071e-01 -5.585334770e-01 -4.001702285e-01 4.18 -7.130152942e-01 -5.801237593e-01 -3.925128474e-01 4.20 -7.156256787e-01 -5.998627037e-01 -3.817720348e-01 4.22 -7.175254200e-01 -6.173640447e-01 -3.690240110e-01 4.24 -7.187751069e-01 -6.322430676e-01 -3.553445517e-01 4.26 -7.194378643e-01 -6.440954311e-01 -3.417848435e-01 4.28 -7.195682044e-01 -6.523617413e-01 -3.291697242e-01 4.30 -7.192170755e-01 -6.564658439e-01 -3.182264720e-01 4.32 -7.182829217e-01 -6.564131540e-01 -3.096844464e-01 4.34 -7.163594039e-01 -6.525789522e-01 -3.042830145e-01 4.36 -7.130550751e-01 -6.454185469e-01 -3.028772439e-01 4.38 -7.080100619e-01 -6.354307312e-01 -3.064013874e-01 4.40 -7.008500972e-01 -6.231138408e-01 -3.133906782e-01 4.42 -6.911651383e-01 -6.089914174e-01 -3.211024456e-01 4.44 -6.785856286e-01 -5.936905434e-01 -3.296255952e-01 4.46 -6.633290419e-01 -5.778649707e-01 -3.390779408e-01 4.48 -6.460064509e-01 -5.621690299e-01 -3.495749401e-01 4.50 -6.272323094e-01 -5.472578999e-01 -3.612300986e-01 4.52 -6.076178530e-01 -5.337873261e-01 -3.741550580e-01 4.54 -5.877721508e-01 -5.224301811e-01 -3.884840868e-01 4.56 -5.683141019e-01 -5.139602682e-01 -4.045015153e-01 4.58 -5.497031175e-01 -5.090299273e-01 -4.225485245e-01 4.60 -5.321346358e-01 -5.079097383e-01 -4.429648370e-01 4.62 -5.157944195e-01 -5.108146751e-01 -4.660883917e-01 4.64 -5.009181194e-01 -5.179591586e-01 -4.922555198e-01 4.66 -4.877323729e-01 -5.293864249e-01 -5.215861383e-01 4.68 -4.763747613e-01 -5.445865011e-01 -5.535842951e-01 4.70 -4.669600242e-01 -5.629296925e-01 -5.876448910e-01 4.72 -4.595457184e-01 -5.837855720e-01 -6.231643316e-01 4.74 -4.536714079e-01 -6.065238185e-01 -6.595417691e-01 4.76 -4.485779640e-01 -6.305140109e-01 -6.961789083e-01 4.78 -4.435050829e-01 -6.551258423e-01 -7.324804174e-01 4.80 -4.376939785e-01 -6.797292157e-01 -7.678536322e-01 4.82 -4.303627691e-01 -7.036820071e-01 -8.016895482e-01 4.84 -4.213573617e-01 -7.262686453e-01 -8.332760598e-01 4.86 -4.108990903e-01 -7.467077310e-01 -8.618693258e-01 4.88 -3.991743889e-01 -7.641919413e-01 -8.867267449e-01 4.90 -3.863713781e-01 -7.779426812e-01 -9.071075408e-01 4.92 -3.726822756e-01 -7.873575484e-01 -9.222709121e-01 4.94 -3.583032825e-01 -7.919062295e-01 -9.314761220e-01 4.96 -3.434377520e-01 -7.910806034e-01 -9.340133528e-01 4.98 -3.283601176e-01 -7.848000210e-01 -9.298112802e-01 5.00 -3.134399270e-01 -7.733857238e-01 -9.193998619e-01 5.02 -2.992868313e-01 -7.571731922e-01 -9.033306548e-01 5.04 -2.866288855e-01 -7.364964221e-01 -8.821542290e-01 5.06 -2.762347550e-01 -7.116870596e-01 -8.564194526e-01 5.08 -2.659820069e-01 -6.830751627e-01 -8.266755329e-01 5.10 -2.535919295e-01 -6.510090417e-01 -7.935014068e-01 5.12 -2.394370242e-01 -6.160690056e-01 -7.576105390e-01 5.14 -2.238921497e-01 -5.791837931e-01 -7.197550112e-01 5.16 -2.073343252e-01 -5.411710195e-01 -6.806884969e-01 5.18 -1.901417391e-01 -5.027679876e-01 -6.411644964e-01 5.20 -1.726935134e-01 -4.647146407e-01 -6.019385138e-01 5.22 -1.553689718e-01 -4.277540066e-01 -5.637670788e-01 5.24 -1.385466106e-01 -3.926326999e-01 -5.274081966e-01 5.26 -1.226031551e-01 -3.601005309e-01 -4.936205613e-01 5.28 -1.079031770e-01 -3.308402635e-01 -4.630582396e-01 5.30 -9.475424990e-02 -3.051934950e-01 -4.358606781e-01 5.32 -8.328457992e-02 -2.833998172e-01 -4.120119405e-01 5.34 -7.338828019e-02 -2.656994683e-01 -3.914954267e-01 5.36 -6.494345280e-02 -2.523333070e-01 -3.742949684e-01 5.38 -5.783044465e-02 -2.429287445e-01 -3.603458219e-01 5.40 -5.192862061e-02 -2.356440644e-01 -3.493964227e-01 5.42 -4.712045115e-02 -2.301556967e-01 -3.411499842e-01 5.44 -4.329248955e-02 -2.262649160e-01 -3.353095403e-01 5.46 -4.033491494e-02 -2.237729336e-01 -3.315778836e-01 5.48 -3.814067147e-02 -2.224808577e-01 -3.296574546e-01 5.50 -3.660311416e-02 -2.221897199e-01 -3.292503590e-01 5.52 -3.561883206e-02 -2.227003675e-01 -3.300581596e-01 5.54 -3.508090385e-02 -2.238133901e-01 -3.317817360e-01 5.56 -3.493672289e-02 -2.253291258e-01 -3.341212491e-01 5.58 -3.523447343e-02 -2.270471235e-01 -3.367753089e-01 5.60 -3.595343382e-02 -2.287397720e-01 -3.394019329e-01 5.62 -3.701903932e-02 -2.301391792e-01 -3.415992561e-01 5.64 -3.835187844e-02 -2.309741771e-01 -3.429604189e-01 5.66 -3.987422233e-02 -2.310211201e-01 -3.431497905e-01 5.68 -4.151504985e-02 -2.302129098e-01 -3.420665873e-01 5.70 -4.320420110e-02 -2.285148473e-01 -3.396586996e-01 5.72 -4.487083856e-02 -2.258926333e-01 -3.358747040e-01 5.74 -4.644243297e-02 -2.223123498e-01 -3.306635427e-01 5.76 -4.784209062e-02 -2.177403582e-01 -3.239735685e-01 5.78 -4.899187625e-02 -2.121432568e-01 -3.157534409e-01 5.80 -4.981412720e-02 -2.054879710e-01 -3.059525742e-01 5.82 -5.023140085e-02 -1.977409188e-01 -2.945198073e-01 5.84 -5.016697952e-02 -1.888688831e-01 -2.814046369e-01 5.86 -4.954477281e-02 -1.788379865e-01 -2.665555499e-01 5.88 -4.828946848e-02 -1.676134359e-01 -2.499194895e-01 5.90 -4.634022527e-02 -1.551943629e-01 -2.314936261e-01 5.92 -4.375066029e-02 -1.418711141e-01 -2.117090287e-01 5.94 -4.063010855e-02 -1.280279619e-01 -1.911365479e-01 5.96 -3.708245746e-02 -1.139014538e-01 -1.701260323e-01 5.98 -3.321156206e-02 -9.970248088e-02 -1.489896990e-01 6.00 -2.912247831e-02 -8.564272622e-02 -1.280420035e-01