# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Fe3Ni # 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 -5.384427690e+02 nan nan 0.92 -5.080798712e+02 nan nan 0.94 -4.794964370e+02 nan nan 0.96 -4.532587000e+02 nan nan 0.98 -4.296650918e+02 nan nan 1.00 -4.078619784e+02 nan nan 1.02 -3.873012519e+02 -4.873231814e+02 -5.285263543e+02 1.04 -3.679902545e+02 -4.622208263e+02 -4.997328219e+02 1.06 -3.496749209e+02 -4.398551550e+02 -4.736556062e+02 1.08 -3.319138113e+02 -4.193729152e+02 -4.504971797e+02 1.10 -3.148321737e+02 -4.002571567e+02 -4.295428826e+02 1.12 -2.988730905e+02 -3.825380001e+02 -4.100040488e+02 1.14 -2.840066335e+02 -3.659584845e+02 -3.912543701e+02 1.16 -2.697708612e+02 -3.501101790e+02 -3.731171976e+02 1.18 -2.561746145e+02 -3.343364031e+02 -3.557179213e+02 1.20 -2.435872676e+02 -3.179494540e+02 -3.391481423e+02 1.22 -2.319975495e+02 -3.012643118e+02 -3.235079556e+02 1.24 -2.210458965e+02 -2.855115892e+02 -3.088636706e+02 1.26 -2.102954438e+02 -2.714601591e+02 -2.953839998e+02 1.28 -1.993553392e+02 -2.589862076e+02 -2.830217262e+02 1.30 -1.882221802e+02 -2.477071289e+02 -2.715178177e+02 1.32 -1.772589288e+02 -2.375498046e+02 -2.606399822e+02 1.34 -1.667155766e+02 -2.284270822e+02 -2.502423474e+02 1.36 -1.566121998e+02 -2.198333210e+02 -2.400865036e+02 1.38 -1.470233230e+02 -2.111136574e+02 -2.299803012e+02 1.40 -1.380587040e+02 -2.019717885e+02 -2.199955531e+02 1.42 -1.295453912e+02 -1.925551994e+02 -2.102834187e+02 1.44 -1.211301991e+02 -1.831282137e+02 -2.007313674e+02 1.46 -1.126888215e+02 -1.737637502e+02 -1.909956971e+02 1.48 -1.044383229e+02 -1.643215647e+02 -1.810099322e+02 1.50 -9.665014571e+01 -1.546721099e+02 -1.711365866e+02 1.52 -8.932789909e+01 -1.447668782e+02 -1.618621032e+02 1.54 -8.226322239e+01 -1.346828631e+02 -1.533595533e+02 1.56 -7.527043571e+01 -1.246928025e+02 -1.454236208e+02 1.58 -6.836696626e+01 -1.152481440e+02 -1.377582468e+02 1.60 -6.171010754e+01 -1.067426433e+02 -1.301850521e+02 1.62 -5.541144504e+01 -9.923146189e+01 -1.226221321e+02 1.64 -4.945337513e+01 -9.247219557e+01 -1.150425391e+02 1.66 -4.369970691e+01 -8.617995872e+01 -1.074605724e+02 1.68 -3.799540049e+01 -8.017423163e+01 -9.989780413e+01 1.70 -3.226499533e+01 -7.433495814e+01 -9.237950121e+01 1.72 -2.654356974e+01 -6.855356757e+01 -8.495541256e+01 1.74 -2.094956317e+01 -6.273246512e+01 -7.770313521e+01 1.76 -1.568060482e+01 -5.685202349e+01 -7.069169008e+01 1.78 -1.153167672e+01 -5.098144014e+01 -6.397452544e+01 1.80 -8.524728874e+00 -4.524558210e+01 -5.762274737e+01 1.82 -6.389885905e+00 -3.976375343e+01 -5.173904257e+01 1.84 -4.934358701e+00 -3.458682648e+01 -4.637929318e+01 1.86 -3.951537092e+00 -2.967680644e+01 -4.147115289e+01 1.88 -3.313720643e+00 -2.497521185e+01 -3.685763211e+01 1.90 -2.939130565e+00 -2.046852757e+01 -3.240206411e+01 1.92 -2.764403974e+00 -1.621806962e+01 -2.802569916e+01 1.94 -2.733082311e+00 -1.260571553e+01 -2.369494645e+01 1.96 -2.793666420e+00 -9.737793162e+00 -1.938823146e+01 1.98 -2.901861000e+00 -7.541082492e+00 -1.514882888e+01 2.00 -3.027919630e+00 -5.878639260e+00 -1.145979978e+01 2.02 -3.155999844e+00 -4.636741660e+00 -8.422736161e+00 2.04 -3.277311321e+00 -3.747410312e+00 -6.151957374e+00 2.06 -3.394153980e+00 -3.162415455e+00 -4.668509081e+00 2.08 -3.507066136e+00 -2.831237117e+00 -3.780726635e+00 2.10 -3.613638585e+00 -2.696937011e+00 -3.297455996e+00 2.12 -3.710768247e+00 -2.701008187e+00 -3.066684304e+00 2.14 -3.797019066e+00 -2.791610683e+00 -2.987710055e+00 2.16 -3.872756725e+00 -2.929410907e+00 -3.002519889e+00 2.18 -3.938957705e+00 -3.088158471e+00 -3.077468296e+00 2.20 -3.996723750e+00 -3.252722067e+00 -3.188336470e+00 2.22 -4.047185980e+00 -3.412189780e+00 -3.314472158e+00 2.24 -4.091536163e+00 -3.561816593e+00 -3.441612651e+00 2.26 -4.129470812e+00 -3.700186128e+00 -3.558936684e+00 2.28 -4.159441878e+00 -3.826477658e+00 -3.658904638e+00 2.30 -4.178958218e+00 -3.940316470e+00 -3.745135851e+00 2.32 -4.185399963e+00 -4.040459817e+00 -3.828607655e+00 2.34 -4.178225679e+00 -4.125380303e+00 -3.917320192e+00 2.36 -4.158046390e+00 -4.194213367e+00 -4.012094489e+00 2.38 -4.125845232e+00 -4.246940651e+00 -4.108033374e+00 2.40 -4.082754251e+00 -4.284482562e+00 -4.197396195e+00 2.42 -4.030169409e+00 -4.308561011e+00 -4.273262478e+00 2.44 -3.969634425e+00 -4.321134762e+00 -4.331088405e+00 2.46 -3.902828877e+00 -4.323885014e+00 -4.370142670e+00 2.48 -3.831501079e+00 -4.318045782e+00 -4.393166680e+00 2.50 -3.757293325e+00 -4.304491735e+00 -4.404395740e+00 2.52 -3.681528427e+00 -4.283684442e+00 -4.407097709e+00 2.54 -3.605118540e+00 -4.256029416e+00 -4.402868893e+00 2.56 -3.529081038e+00 -4.221910242e+00 -4.392466536e+00 2.58 -3.454936337e+00 -4.181619596e+00 -4.376313164e+00 2.60 -3.384370958e+00 -4.135695036e+00 -4.354334753e+00 2.62 -3.319238394e+00 -4.084729922e+00 -4.326312890e+00 2.64 -3.261574752e+00 -4.029334628e+00 -4.292112429e+00 2.66 -3.213419318e+00 -3.970195678e+00 -4.251620844e+00 2.68 -3.176709455e+00 -3.907970711e+00 -4.204858898e+00 2.70 -3.153158925e+00 -3.843411488e+00 -4.152010334e+00 2.72 -3.144266137e+00 -3.777465635e+00 -4.093417300e+00 2.74 -3.145081789e+00 -3.711227925e+00 -4.029545391e+00 2.76 -3.132034223e+00 -3.645835044e+00 -3.961009148e+00 2.78 -3.078723330e+00 -3.582392264e+00 -3.888844051e+00 2.80 -2.959196627e+00 -3.521717776e+00 -3.814118955e+00 2.82 -2.748831752e+00 -3.464249038e+00 -3.737870778e+00 2.84 -2.427520009e+00 -3.409991940e+00 -3.661070427e+00 2.86 -1.984255020e+00 -3.358748903e+00 -3.584717158e+00 2.88 -1.422185428e+00 -3.310457876e+00 -3.509886566e+00 2.90 -7.851759792e-01 -3.265411391e+00 -3.437750750e+00 2.92 -1.412579171e-01 -3.224136445e+00 -3.369611466e+00 2.94 4.639142813e-01 -3.187515991e+00 -3.306992177e+00 2.96 1.008003650e+00 -3.156701582e+00 -3.251592582e+00 2.98 1.485653918e+00 -3.131687865e+00 -3.205228302e+00 3.00 1.900646065e+00 -3.106812147e+00 -3.169756612e+00 3.02 2.259308236e+00 -3.073600631e+00 -3.146953414e+00 3.04 2.567098067e+00 -3.023046835e+00 -3.138208543e+00 3.06 2.827717153e+00 -2.946024869e+00 -3.143401796e+00 3.08 3.043656414e+00 -2.833307370e+00 -3.148510320e+00 3.10 3.217196734e+00 -2.675423356e+00 -3.130215799e+00 3.12 3.351257084e+00 -2.462885256e+00 -3.069921268e+00 3.14 3.449687186e+00 -2.186401975e+00 -2.957133924e+00 3.16 3.516831117e+00 -1.837375584e+00 -2.789987488e+00 3.18 3.557225775e+00 -1.408536889e+00 -2.573227031e+00 3.20 3.575337103e+00 -9.039727315e-01 -2.314225699e+00 3.22 3.575343110e+00 -3.458345181e-01 -2.019248752e+00 3.24 3.561080908e+00 2.364782614e-01 -1.692087220e+00 3.26 3.536038742e+00 8.135545204e-01 -1.334770507e+00 3.28 3.503302902e+00 1.358524639e+00 -9.543887899e-01 3.30 3.465533216e+00 1.849657390e+00 -5.600343108e-01 3.32 3.424963679e+00 2.272706781e+00 -1.594663805e-01 3.34 3.383417092e+00 2.622026912e+00 2.400553968e-01 3.36 3.342328343e+00 2.899810236e+00 6.317234630e-01 3.38 3.302788222e+00 3.113724656e+00 1.009909828e+00 3.40 3.265577782e+00 3.273936724e+00 1.370385334e+00 3.42 3.231185319e+00 3.390562041e+00 1.709857877e+00 3.44 3.199856218e+00 3.472059903e+00 2.025812725e+00 3.46 3.171704997e+00 3.524759869e+00 2.316378906e+00 3.48 3.146899394e+00 3.553136327e+00 2.580207775e+00 3.50 3.125520655e+00 3.560408485e+00 2.816362760e+00 3.52 3.107531856e+00 3.549162083e+00 3.024220740e+00 3.54 3.092796242e+00 3.521827965e+00 3.203383155e+00 3.56 3.081091682e+00 3.480947038e+00 3.353598522e+00 3.58 3.072126268e+00 3.429059311e+00 3.474697912e+00 3.60 3.065551836e+00 3.368408987e+00 3.566545897e+00 3.62 3.060976275e+00 3.301044576e+00 3.629013040e+00 3.64 3.057974420e+00 3.228832961e+00 3.661978094e+00 3.66 3.056098035e+00 3.153465824e+00 3.665370538e+00 3.68 3.054882848e+00 3.076454033e+00 3.639257512e+00 3.70 3.053860282e+00 2.999127848e+00 3.584023815e+00 3.72 3.052738674e+00 2.922644307e+00 3.500712650e+00 3.74 3.051419216e+00 2.847995624e+00 3.391293653e+00 3.76 3.049805577e+00 2.776018943e+00 3.258899133e+00 3.78 3.047787669e+00 2.707405430e+00 3.107975002e+00 3.80 3.045249168e+00 2.642713406e+00 2.944236779e+00 3.82 3.042067356e+00 2.582376658e+00 2.774340787e+00 3.84 3.038114445e+00 2.526717345e+00 2.605267708e+00 3.86 3.033250567e+00 2.475954457e+00 2.443514719e+00 3.88 3.027295828e+00 2.430220170e+00 2.294353329e+00 3.90 3.020022726e+00 2.389556154e+00 2.161267260e+00 3.92 3.011128111e+00 2.353920159e+00 2.045787518e+00 3.94 3.000280334e+00 2.323250620e+00 1.947757801e+00 3.96 2.987125836e+00 2.297524589e+00 1.865835864e+00 3.98 2.971285830e+00 2.276668365e+00 1.798075360e+00 4.00 2.952351283e+00 2.260553973e+00 1.742442338e+00 4.02 2.929876219e+00 2.249004453e+00 1.697162527e+00 4.04 2.903373974e+00 2.241799462e+00 1.660903537e+00 4.06 2.872308380e+00 2.238680923e+00 1.632806666e+00 4.08 2.836081206e+00 2.239358592e+00 1.612430124e+00 4.10 2.794034088e+00 2.243513565e+00 1.599623930e+00 4.12 2.745452232e+00 2.250804366e+00 1.594349017e+00 4.14 2.689568041e+00 2.260852257e+00 1.596306780e+00 4.16 2.625573994e+00 2.273235453e+00 1.605038804e+00 4.18 2.552643730e+00 2.287516974e+00 1.620044690e+00 4.20 2.469970442e+00 2.303250914e+00 1.640794214e+00 4.22 2.376826347e+00 2.319992016e+00 1.666744712e+00 4.24 2.272639859e+00 2.337290742e+00 1.697340415e+00 4.26 2.157117542e+00 2.354693701e+00 1.732017048e+00 4.28 2.030608113e+00 2.371742858e+00 1.770207406e+00 4.30 1.894224167e+00 2.387977844e+00 1.811347960e+00 4.32 1.749835113e+00 2.402934758e+00 1.854883591e+00 4.34 1.600168857e+00 2.416147656e+00 1.900272404e+00 4.36 1.448820122e+00 2.427148083e+00 1.946989558e+00 4.38 1.300122219e+00 2.435467276e+00 1.994530203e+00 4.40 1.158849153e+00 2.440638728e+00 2.042413088e+00 4.42 1.029752028e+00 2.442202750e+00 2.090181646e+00 4.44 9.170051635e-01 2.439713594e+00 2.137405110e+00 4.46 8.236608336e-01 2.432752238e+00 2.183680797e+00 4.48 7.512599361e-01 2.420941542e+00 2.228632372e+00 4.50 6.996844548e-01 2.403970282e+00 2.271910885e+00 4.52 6.672999952e-01 2.381632327e+00 2.313192785e+00 4.54 6.513642700e-01 2.353990526e+00 2.352225404e+00 4.56 6.485489775e-01 2.321467228e+00 2.388958425e+00 4.58 6.553613762e-01 2.284737645e+00 2.423391748e+00 4.60 6.685219208e-01 2.244724264e+00 2.455526517e+00 4.62 6.852367111e-01 2.202599926e+00 2.485365802e+00 4.64 7.033299777e-01 2.159751446e+00 2.512912119e+00 4.66 7.212645204e-01 2.117700372e+00 2.538166296e+00 4.68 7.380983600e-01 2.077982507e+00 2.561127948e+00 4.70 7.533881852e-01 2.041993346e+00 2.581793206e+00 4.72 7.670603158e-01 2.010831770e+00 2.600153447e+00 4.74 7.792849711e-01 1.985170371e+00 2.616194756e+00 4.76 7.902647112e-01 1.965182020e+00 2.629893542e+00 4.78 7.999467501e-01 1.950521903e+00 2.641187739e+00 4.80 8.082208026e-01 1.940404295e+00 2.649974847e+00 4.82 8.149858920e-01 1.933750649e+00 2.656137924e+00 4.84 8.201518185e-01 1.929319988e+00 2.659545341e+00 4.86 8.236407437e-01 1.925843102e+00 2.660048819e+00 4.88 8.253852337e-01 1.922126538e+00 2.657480666e+00 4.90 8.253265524e-01 1.917124323e+00 2.651651449e+00 4.92 8.234115062e-01 1.909972006e+00 2.642347656e+00 4.94 8.195890867e-01 1.899991434e+00 2.629328611e+00 4.96 8.138064992e-01 1.886676273e+00 2.612324586e+00 4.98 8.060069774e-01 1.869664370e+00 2.591033643e+00 5.00 7.961314016e-01 1.848703792e+00 2.565120328e+00 5.02 7.841147828e-01 1.823616591e+00 2.534213642e+00 5.04 7.698876080e-01 1.794254919e+00 2.497907788e+00 5.06 7.533779380e-01 1.760388712e+00 2.455762781e+00 5.08 7.345144336e-01 1.721727277e+00 2.407307755e+00 5.10 7.132289486e-01 1.677975386e+00 2.352047953e+00 5.12 6.894625651e-01 1.628843377e+00 2.289476085e+00 5.14 6.631704475e-01 1.574058944e+00 2.219087651e+00 5.16 6.343313189e-01 1.513383074e+00 2.140402955e+00 5.18 6.029553802e-01 1.446632993e+00 2.053000030e+00 5.20 5.690957239e-01 1.373705883e+00 1.956550898e+00 5.22 5.328740875e-01 1.294636107e+00 1.850905174e+00 5.24 4.945403450e-01 1.209742873e+00 1.736301227e+00 5.26 4.544399327e-01 1.119588487e+00 1.613331162e+00 5.28 4.130014556e-01 1.024969347e+00 1.482947129e+00 5.30 3.707385270e-01 9.269400493e-01 1.346511425e+00 5.32 3.282451767e-01 8.268221841e-01 1.205824533e+00 5.34 2.861821623e-01 7.261860601e-01 1.063112251e+00 5.36 2.452531916e-01 6.268031138e-01 9.209653600e-01 5.38 2.061709476e-01 5.305625809e-01 7.822203647e-01 5.40 1.696159801e-01 4.393597297e-01 6.497899115e-01 5.42 1.361895038e-01 3.549568979e-01 5.264447753e-01 5.44 1.063700592e-01 2.788463602e-01 4.145913006e-01 5.46 8.047667367e-02 2.121254869e-01 3.160634904e-01 5.48 5.862864729e-02 1.554111452e-01 2.319735631e-01 5.50 4.078328918e-02 1.088046138e-01 1.626421929e-01 5.52 2.675663549e-02 7.190030781e-02 1.076248550e-01 5.54 1.619402519e-02 4.389958187e-02 6.581364806e-02 5.56 8.633741707e-03 2.372070750e-02 3.558802017e-02 5.58 3.557688666e-03 1.010708892e-02 1.516474964e-02 5.60 4.392648343e-04 1.699026365e-03 2.548935621e-03 5.62 -1.220276560e-03 -2.823368544e-03 -4.234941462e-03 5.64 -1.866097719e-03 -4.642104474e-03 -6.962461118e-03 5.66 -1.872890731e-03 -4.750451727e-03 -7.124825766e-03 5.68 -1.537540324e-03 -3.934738356e-03 -5.901496190e-03 5.70 -1.079168579e-03 -2.775409778e-03 -4.162808896e-03 5.72 -6.430757759e-04 -1.658995745e-03 -2.488385299e-03 5.74 -3.098064998e-04 -8.008297829e-04 -1.201219694e-03 5.76 -1.063311737e-04 -2.751167569e-04 -4.126722086e-04 5.78 -1.763708964e-05 -4.563507843e-05 -6.845253740e-05 5.80 2.934405352e-09 6.825214140e-09 1.023782123e-08 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00