# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Co3Fe # 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 2024-03-01 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 -5.945632079e+02 nan nan 0.92 -5.546636066e+02 nan nan 0.94 -5.194218007e+02 nan nan 0.96 -4.875451838e+02 nan nan 0.98 -4.578524836e+02 nan nan 1.00 -4.299055387e+02 nan nan 1.02 -4.033951903e+02 -5.297818533e+02 -5.796441507e+02 1.04 -3.781181911e+02 -5.001471403e+02 -5.466595976e+02 1.06 -3.543052942e+02 -4.726111215e+02 -5.159686789e+02 1.08 -3.323594900e+02 -4.470030382e+02 -4.867672971e+02 1.10 -3.122773702e+02 -4.226867530e+02 -4.588506494e+02 1.12 -2.937974110e+02 -3.990910561e+02 -4.322755543e+02 1.14 -2.767683786e+02 -3.761044635e+02 -4.072220084e+02 1.16 -2.609810908e+02 -3.537768817e+02 -3.837804826e+02 1.18 -2.461465054e+02 -3.323676260e+02 -3.620046465e+02 1.20 -2.318943692e+02 -3.122717746e+02 -3.421101066e+02 1.22 -2.180195765e+02 -2.936683383e+02 -3.241453024e+02 1.24 -2.045949952e+02 -2.765620564e+02 -3.076717812e+02 1.26 -1.917716794e+02 -2.609946982e+02 -2.921717119e+02 1.28 -1.796050136e+02 -2.470120368e+02 -2.772815238e+02 1.30 -1.680049648e+02 -2.343508135e+02 -2.629383302e+02 1.32 -1.568628250e+02 -2.226202055e+02 -2.491468576e+02 1.34 -1.461859898e+02 -2.114917060e+02 -2.358750680e+02 1.36 -1.360004406e+02 -2.008672854e+02 -2.231651091e+02 1.38 -1.262734432e+02 -1.907580925e+02 -2.110504815e+02 1.40 -1.169791418e+02 -1.810745117e+02 -1.995113284e+02 1.42 -1.081315981e+02 -1.716023102e+02 -1.885334621e+02 1.44 -9.978729302e+01 -1.621831384e+02 -1.781996170e+02 1.46 -9.185712703e+01 -1.527254226e+02 -1.685422577e+02 1.48 -8.413007788e+01 -1.432120959e+02 -1.594517742e+02 1.50 -7.642813242e+01 -1.337375780e+02 -1.507441636e+02 1.52 -6.872653118e+01 -1.244171688e+02 -1.422212853e+02 1.54 -6.112108698e+01 -1.153215440e+02 -1.337977417e+02 1.56 -5.369749020e+01 -1.064386358e+02 -1.254994692e+02 1.58 -4.648532394e+01 -9.772272165e+01 -1.173745990e+02 1.60 -3.950128981e+01 -8.914942555e+01 -1.094205989e+02 1.62 -3.279568132e+01 -8.075425728e+01 -1.015484876e+02 1.64 -2.647217068e+01 -7.264624342e+01 -9.368890239e+01 1.66 -2.063891125e+01 -6.494931307e+01 -8.586732440e+01 1.68 -1.535369997e+01 -5.771555768e+01 -7.812181793e+01 1.70 -1.075306192e+01 -5.090872344e+01 -7.049698757e+01 1.72 -7.324566788e+00 -4.449107226e+01 -6.304111371e+01 1.74 -4.981265626e+00 -3.845274013e+01 -5.581681624e+01 1.76 -3.433279613e+00 -3.279263107e+01 -4.890051839e+01 1.78 -2.459029016e+00 -2.747816476e+01 -4.233634455e+01 1.80 -1.898560675e+00 -2.246521365e+01 -3.614213573e+01 1.82 -1.638807769e+00 -1.771923567e+01 -3.033122492e+01 1.84 -1.594177134e+00 -1.329917047e+01 -2.493168392e+01 1.86 -1.693027787e+00 -9.432079408e+00 -1.998491913e+01 1.88 -1.876329470e+00 -6.500451698e+00 -1.573785239e+01 1.90 -2.099889859e+00 -4.443719807e+00 -1.213374647e+01 1.92 -2.338756145e+00 -3.048084761e+00 -9.033224767e+00 1.94 -2.576297149e+00 -2.146407534e+00 -6.464242718e+00 1.96 -2.797917022e+00 -1.614800970e+00 -4.601092976e+00 1.98 -2.995016859e+00 -1.355466815e+00 -3.297767898e+00 2.00 -3.167339933e+00 -1.291310458e+00 -2.422937396e+00 2.02 -3.318379549e+00 -1.361071673e+00 -1.873063684e+00 2.04 -3.451516155e+00 -1.517673257e+00 -1.567966208e+00 2.06 -3.570310693e+00 -1.725777993e+00 -1.447383666e+00 2.08 -3.675197136e+00 -1.960229178e+00 -1.465745005e+00 2.10 -3.766160088e+00 -2.203780404e+00 -1.587276084e+00 2.12 -3.844958281e+00 -2.445532338e+00 -1.781710499e+00 2.14 -3.914670535e+00 -2.679502200e+00 -2.022086655e+00 2.16 -3.976481128e+00 -2.901521244e+00 -2.284527569e+00 2.18 -4.030739455e+00 -3.107404656e+00 -2.548999676e+00 2.20 -4.077501919e+00 -3.293469195e+00 -2.799469308e+00 2.22 -4.116764612e+00 -3.457712721e+00 -3.023708463e+00 2.24 -4.148920334e+00 -3.601385395e+00 -3.219144347e+00 2.26 -4.173685683e+00 -3.726364977e+00 -3.393884096e+00 2.28 -4.190189230e+00 -3.834561874e+00 -3.555946172e+00 2.30 -4.196667922e+00 -3.927207112e+00 -3.710280802e+00 2.32 -4.191688171e+00 -4.005685167e+00 -3.853908494e+00 2.34 -4.175410842e+00 -4.071368008e+00 -3.981874277e+00 2.36 -4.148291317e+00 -4.125795162e+00 -4.091268662e+00 2.38 -4.111127125e+00 -4.170767881e+00 -4.181219556e+00 2.40 -4.065131231e+00 -4.207805172e+00 -4.252325976e+00 2.42 -4.011765073e+00 -4.237950297e+00 -4.306151797e+00 2.44 -3.952380751e+00 -4.261899301e+00 -4.344956121e+00 2.46 -3.888041273e+00 -4.280319484e+00 -4.371363144e+00 2.48 -3.819653043e+00 -4.293296300e+00 -4.387680120e+00 2.50 -3.748110769e+00 -4.300401340e+00 -4.395983415e+00 2.52 -3.674133396e+00 -4.300120805e+00 -4.397351978e+00 2.54 -3.598292879e+00 -4.291051934e+00 -4.391806763e+00 2.56 -3.521384886e+00 -4.273169525e+00 -4.379393202e+00 2.58 -3.444353077e+00 -4.246724238e+00 -4.360175345e+00 2.60 -3.368302761e+00 -4.212213710e+00 -4.334161583e+00 2.62 -3.294474901e+00 -4.170245537e+00 -4.301797285e+00 2.64 -3.224091351e+00 -4.121516781e+00 -4.263658847e+00 2.66 -3.158176057e+00 -4.066754406e+00 -4.220423612e+00 2.68 -3.097459648e+00 -4.006558239e+00 -4.172959987e+00 2.70 -3.042454965e+00 -3.941477093e+00 -4.122240994e+00 2.72 -2.993213654e+00 -3.872074249e+00 -4.069185774e+00 2.74 -2.943831666e+00 -3.798959196e+00 -4.014483994e+00 2.76 -2.882842077e+00 -3.722878519e+00 -3.958495261e+00 2.78 -2.801504385e+00 -3.644744279e+00 -3.901364441e+00 2.80 -2.694376936e+00 -3.565585926e+00 -3.843191670e+00 2.82 -2.559074289e+00 -3.486484231e+00 -3.784112093e+00 2.84 -2.396081443e+00 -3.408445657e+00 -3.724256520e+00 2.86 -2.208124062e+00 -3.332367973e+00 -3.663902852e+00 2.88 -1.999285804e+00 -3.258962101e+00 -3.603460456e+00 2.90 -1.776714965e+00 -3.188723220e+00 -3.543384226e+00 2.92 -1.715522600e+00 -3.121986124e+00 -3.484090493e+00 2.94 -1.654699707e+00 -3.058799443e+00 -3.425891476e+00 2.96 -1.594721866e+00 -2.998996237e+00 -3.369001326e+00 2.98 -1.535559565e+00 -2.941191547e+00 -3.313550429e+00 3.00 -1.477299164e+00 -2.882168320e+00 -3.258016569e+00 3.02 -1.420136736e+00 -2.818779836e+00 -3.198302305e+00 3.04 -1.364318096e+00 -2.748075072e+00 -3.131612060e+00 3.06 -1.310051995e+00 -2.667155663e+00 -3.056331256e+00 3.08 -1.257416637e+00 -2.573150920e+00 -2.971287943e+00 3.10 -1.206306160e+00 -2.463299301e+00 -2.875408150e+00 3.12 -1.156510399e+00 -2.334971183e+00 -2.767515532e+00 3.14 -1.107791885e+00 -2.185726339e+00 -2.646196282e+00 3.16 -1.059990001e+00 -2.013805791e+00 -2.510015224e+00 3.18 -1.013106739e+00 -1.818782315e+00 -2.358054945e+00 3.20 -9.672474166e-01 -1.603267624e+00 -2.190026606e+00 3.22 -9.225555767e-01 -1.545273730e+00 -2.007832464e+00 3.24 -8.791947352e-01 -1.487693843e+00 -1.838760768e+00 3.26 -8.372935062e-01 -1.431259113e+00 -1.779335248e+00 3.28 -7.969241236e-01 -1.376009366e+00 -1.719257872e+00 3.30 -7.581192238e-01 -1.321882142e+00 -1.658271863e+00 3.32 -7.208770206e-01 -1.268743112e+00 -1.596324870e+00 3.34 -6.851672587e-01 -1.216439456e+00 -1.533518181e+00 3.36 -6.509403409e-01 -1.164858739e+00 -1.470056389e+00 3.38 -6.181509960e-01 -1.113980957e+00 -1.406173320e+00 3.40 -5.867647983e-01 -1.063906971e+00 -1.342111990e+00 3.42 -5.567427114e-01 -1.014853915e+00 -1.278150163e+00 3.44 -5.280723461e-01 -9.671004684e-01 -1.214591891e+00 3.46 -5.007844040e-01 -9.209325374e-01 -1.151758216e+00 3.48 -4.748740504e-01 -8.765979551e-01 -1.089979174e+00 3.50 -4.503217612e-01 -8.342765702e-01 -1.029587035e+00 3.52 -4.271016342e-01 -7.940677435e-01 -9.709096405e-01 3.54 -4.051818097e-01 -7.559930564e-01 -9.142652474e-01 3.56 -3.845249077e-01 -7.200107017e-01 -8.599570151e-01 3.58 -3.650882742e-01 -6.860631466e-01 -8.082685642e-01 3.60 -3.468245516e-01 -6.541173865e-01 -7.594588128e-01 3.62 -3.296817932e-01 -6.241325671e-01 -7.137574160e-01 3.64 -3.136019582e-01 -5.960542527e-01 -6.713452174e-01 3.66 -2.985151219e-01 -5.698207549e-01 -6.323145562e-01 3.68 -2.843464459e-01 -5.453662610e-01 -5.967011528e-01 3.70 -2.710185098e-01 -5.226179471e-01 -5.644717522e-01 3.72 -2.584742027e-01 -5.014970063e-01 -5.354817530e-01 3.74 -2.466798645e-01 -4.819196842e-01 -5.095146198e-01 3.76 -2.356058199e-01 -4.637981353e-01 -4.862967627e-01 3.78 -2.252353954e-01 -4.470413246e-01 -4.655089155e-01 3.80 -2.155552254e-01 -4.315554428e-01 -4.468038064e-01 3.82 -2.065518018e-01 -4.172445643e-01 -4.298307623e-01 3.84 -1.982118171e-01 -4.040110390e-01 -4.142634261e-01 3.86 -1.905239450e-01 -3.917577829e-01 -3.998281966e-01 3.88 -1.834949749e-01 -3.804063159e-01 -3.863509268e-01 3.90 -1.771359144e-01 -3.698874476e-01 -3.737460015e-01 3.92 -1.714400074e-01 -3.601315090e-01 -3.619926913e-01 3.94 -1.663980502e-01 -3.510758002e-01 -3.511196263e-01 3.96 -1.620025189e-01 -3.426716284e-01 -3.411767653e-01 3.98 -1.582471814e-01 -3.348719738e-01 -3.322112813e-01 4.00 -1.551271730e-01 -3.276299717e-01 -3.242505244e-01 4.02 -1.526385700e-01 -3.208987476e-01 -3.172915585e-01 4.04 -1.507785838e-01 -3.146316937e-01 -3.112985717e-01 4.06 -1.495465552e-01 -3.087821406e-01 -3.062046064e-01 4.08 -1.489518985e-01 -3.033033614e-01 -3.019165573e-01 4.10 -1.490076956e-01 -2.981486793e-01 -2.983229515e-01 4.12 -1.497257457e-01 -2.932711167e-01 -2.953042891e-01 4.14 -1.511150985e-01 -2.886240931e-01 -2.927602482e-01 4.16 -1.531802422e-01 -2.841613743e-01 -2.905996920e-01 4.18 -1.559187289e-01 -2.798363384e-01 -2.887311706e-01 4.20 -1.593200753e-01 -2.756074887e-01 -2.870711970e-01 4.22 -1.633697110e-01 -2.714623233e-01 -2.855803417e-01 4.24 -1.680398215e-01 -2.673975694e-01 -2.842338301e-01 4.26 -1.732793596e-01 -2.634091595e-01 -2.830065827e-01 4.28 -1.789755113e-01 -2.594920891e-01 -2.818733768e-01 4.30 -1.849650843e-01 -2.556402542e-01 -2.808085536e-01 4.32 -1.910605754e-01 -2.518461282e-01 -2.797862343e-01 4.34 -1.970534944e-01 -2.481009252e-01 -2.787803056e-01 4.36 -2.027200097e-01 -2.443938552e-01 -2.777639803e-01 4.38 -2.078297406e-01 -2.407126617e-01 -2.767105363e-01 4.40 -2.121578406e-01 -2.370426059e-01 -2.755923155e-01 4.42 -2.154984786e-01 -2.333670774e-01 -2.743813820e-01 4.44 -2.176782935e-01 -2.296671805e-01 -2.730492144e-01 4.46 -2.185666571e-01 -2.259218260e-01 -2.715665949e-01 4.48 -2.180816018e-01 -2.221081237e-01 -2.699034184e-01 4.50 -2.161897059e-01 -2.182017801e-01 -2.680288988e-01 4.52 -2.129016100e-01 -2.141765699e-01 -2.659110974e-01 4.54 -2.082767665e-01 -2.099988064e-01 -2.635233282e-01 4.56 -2.024062488e-01 -2.056498064e-01 -2.608623723e-01 4.58 -1.953902417e-01 -2.011217237e-01 -2.579312598e-01 4.60 -1.873273164e-01 -1.964148994e-01 -2.547329771e-01 4.62 -1.783094639e-01 -1.915393553e-01 -2.512707553e-01 4.64 -1.684197963e-01 -1.865154239e-01 -2.475480952e-01 4.66 -1.577353719e-01 -1.813726531e-01 -2.435687290e-01 4.68 -1.463455905e-01 -1.761475203e-01 -2.393369197e-01 4.70 -1.343650243e-01 -1.708793583e-01 -2.348572499e-01 4.72 -1.219218032e-01 -1.656056945e-01 -2.301348715e-01 4.74 -1.091616789e-01 -1.603574940e-01 -2.251755822e-01 4.76 -9.625797191e-02 -1.551558577e-01 -2.199858599e-01 4.78 -8.342439441e-02 -1.500101886e-01 -2.145732970e-01 4.80 -7.089187588e-02 -1.449205752e-01 -2.089473355e-01 4.82 -5.889290553e-02 -1.398803755e-01 -2.031178060e-01 4.84 -4.764573521e-02 -1.348775485e-01 -1.970955691e-01 4.86 -3.733692989e-02 -1.298972370e-01 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