# 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 = CrFe # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.304646551e+01 1.304646551e+01 nan nan 0.80 nan nan nan nan 1.084392028e+01 1.084392028e+01 nan nan 0.82 nan nan nan nan 8.967136584e+00 8.967136584e+00 nan nan 0.84 nan nan nan nan 7.367075985e+00 7.367075985e+00 nan nan 0.86 nan nan nan nan 6.001759970e+00 6.001759970e+00 nan nan 0.88 nan nan nan nan 4.835306973e+00 4.835306973e+00 nan nan 0.90 1.587224128e+01 1.587224128e+01 nan nan 3.837098260e+00 3.837098260e+00 nan nan 0.92 1.412665829e+01 1.412665829e+01 nan nan 2.981055118e+00 2.981055118e+00 nan nan 0.94 1.258257130e+01 1.258257130e+01 nan nan 2.245010265e+00 2.245010265e+00 nan nan 0.96 1.121084626e+01 1.121084626e+01 nan nan 1.610162765e+00 1.610162765e+00 nan nan 0.98 9.986735505e+00 9.986735505e+00 1.223457785e+02 1.223457785e+02 1.060604646e+00 1.060604646e+00 nan nan 1.00 8.889250030e+00 8.889250030e+00 1.088550221e+02 1.088550221e+02 5.829096394e-01 5.829096394e-01 1.404732989e+02 1.404732989e+02 1.02 7.900618653e+00 7.900618653e+00 9.681411192e+01 9.681411192e+01 1.657762765e-01 1.657762765e-01 1.276485676e+02 1.276485676e+02 1.04 7.005820832e+00 7.005820832e+00 8.610573114e+01 8.610573114e+01 -2.002810170e-01 -2.002810170e-01 1.157265320e+02 1.157265320e+02 1.06 6.192183439e+00 6.192183439e+00 7.660663208e+01 7.660663208e+01 -5.231987318e-01 -5.231987318e-01 1.047832899e+02 1.047832899e+02 1.08 5.449033343e+00 5.449033343e+00 6.819420240e+01 6.819420240e+01 -8.095955612e-01 -8.095955612e-01 9.478524568e+01 9.478524568e+01 1.10 4.767397559e+00 4.767397559e+00 6.075073129e+01 6.075073129e+01 -1.064972404e+00 -1.064972404e+00 8.568373479e+01 8.568373479e+01 1.12 4.139745154e+00 4.139745154e+00 5.416601138e+01 5.416601138e+01 -1.293884690e+00 -1.293884690e+00 7.742098754e+01 7.742098754e+01 1.14 3.559765320e+00 3.559765320e+00 4.833876039e+01 4.833876039e+01 -1.500090633e+00 -1.500090633e+00 6.993472521e+01 6.993472521e+01 1.16 3.022176639e+00 3.022176639e+00 4.317721733e+01 4.317721733e+01 -1.686678667e+00 -1.686678667e+00 6.316142189e+01 6.316142189e+01 1.18 2.522563706e+00 2.522563706e+00 3.859917716e+01 3.859917716e+01 -1.856176663e+00 -1.856176663e+00 5.703856042e+01 5.703856042e+01 1.20 2.057237326e+00 2.057237326e+00 3.453165774e+01 3.453165774e+01 -2.010645051e+00 -2.010645051e+00 5.150613871e+01 5.150613871e+01 1.22 1.623115172e+00 1.623115172e+00 3.091033956e+01 3.091033956e+01 -2.151756213e+00 -2.151756213e+00 4.650761756e+01 4.650761756e+01 1.24 1.217620225e+00 1.217620225e+00 2.767887430e+01 2.767887430e+01 -2.280862035e+00 -2.280862035e+00 4.199045628e+01 4.199045628e+01 1.26 8.385945298e-01 8.385945298e-01 2.478813348e+01 2.478813348e+01 -2.399051149e+00 -2.399051149e+00 3.790635624e+01 3.790635624e+01 1.28 4.842262438e-01 4.842262438e-01 2.219545586e+01 2.219545586e+01 -2.507197230e+00 -2.507197230e+00 3.421129732e+01 3.421129732e+01 1.30 1.529880936e-01 1.529880936e-01 1.986391336e+01 1.986391336e+01 -2.605999611e+00 -2.605999611e+00 3.086543230e+01 3.086543230e+01 1.32 -1.564149350e-01 -1.564149350e-01 1.776161782e+01 1.776161782e+01 -2.696017700e+00 -2.696017700e+00 2.783288754e+01 2.783288754e+01 1.34 -4.451153771e-01 -4.451153771e-01 1.586104720e+01 1.586104720e+01 -2.777716961e+00 -2.777716961e+00 2.508147219e+01 2.508147219e+01 1.36 -7.141734480e-01 -7.141734480e-01 1.413839431e+01 1.413839431e+01 -2.851528365e+00 -2.851528365e+00 2.258232102e+01 2.258232102e+01 1.38 -9.645996440e-01 -9.645996440e-01 1.257305759e+01 1.257305759e+01 -2.917863059e+00 -2.917863059e+00 2.030960137e+01 2.030960137e+01 1.40 -1.197357022e+00 -1.197357022e+00 1.114721067e+01 1.114721067e+01 -2.977113381e+00 -2.977113381e+00 1.824024452e+01 1.824024452e+01 1.42 -1.413363284e+00 -1.413363284e+00 9.845423049e+00 9.845423049e+00 -3.029653670e+00 -3.029653670e+00 1.635368888e+01 1.635368888e+01 1.44 -1.613492761e+00 -1.613492761e+00 8.654334388e+00 8.654334388e+00 -3.075841010e+00 -3.075841010e+00 1.463162907e+01 1.463162907e+01 1.46 -1.798578478e+00 -1.798578478e+00 7.562361252e+00 7.562361252e+00 -3.116015972e+00 -3.116015972e+00 1.305777942e+01 1.305777942e+01 1.48 -1.969414226e+00 -1.969414226e+00 6.559444403e+00 6.559444403e+00 -3.150503308e+00 -3.150503308e+00 1.161765505e+01 1.161765505e+01 1.50 -2.126756385e+00 -2.126756385e+00 5.636833300e+00 5.636833300e+00 -3.179612604e+00 -3.179612604e+00 1.029837158e+01 1.029837158e+01 1.52 -2.271325674e+00 -2.271325674e+00 4.786901028e+00 4.786901028e+00 -3.203638932e+00 -3.203638932e+00 9.088463500e+00 9.088463500e+00 1.54 -2.403808763e+00 -2.403808763e+00 4.002985892e+00 4.002985892e+00 -3.222863458e+00 -3.222863458e+00 7.977720902e+00 7.977720902e+00 1.56 -2.524859838e+00 -2.524859838e+00 3.279255906e+00 3.279255906e+00 -3.237554133e+00 -3.237554133e+00 6.957042646e+00 6.957042646e+00 1.58 -2.635102094e+00 -2.635102094e+00 2.610593573e+00 2.610593573e+00 -3.247966183e+00 -3.247966183e+00 6.018308099e+00 6.018308099e+00 1.60 -2.735129132e+00 -2.735129132e+00 1.992497935e+00 1.992497935e+00 -3.254342536e+00 -3.254342536e+00 5.154268770e+00 5.154268770e+00 1.62 -2.825506314e+00 -2.825506314e+00 1.421002303e+00 1.421002303e+00 -3.256914340e+00 -3.256914340e+00 4.358440390e+00 4.358440390e+00 1.64 -2.906772050e+00 -2.906772050e+00 8.926015612e-01 8.926015612e-01 -3.255901472e+00 -3.255901472e+00 3.625011340e+00 3.625011340e+00 1.66 -2.979439007e+00 -2.979439007e+00 4.041865221e-01 4.041865221e-01 -3.251513002e+00 -3.251513002e+00 2.948764834e+00 2.948764834e+00 1.68 -3.043995290e+00 -3.043995290e+00 -4.700280761e-02 -4.700280761e-02 -3.243947663e+00 -3.243947663e+00 2.325010761e+00 2.325010761e+00 1.70 -3.100905552e+00 -3.100905552e+00 -4.634200309e-01 -4.634200309e-01 -3.233394282e+00 -3.233394282e+00 1.749526087e+00 1.749526087e+00 1.72 -3.150612047e+00 -3.150612047e+00 -8.472560247e-01 -8.472560247e-01 -3.220032199e+00 -3.220032199e+00 1.218502743e+00 1.218502743e+00 1.74 -3.193535657e+00 -3.193535657e+00 -1.200519613e+00 -1.200519613e+00 -3.204031668e+00 -3.204031668e+00 7.285020267e-01 7.285020267e-01 1.76 -3.230076851e+00 -3.230076851e+00 -1.525095723e+00 -1.525095723e+00 -3.185554242e+00 -3.185554242e+00 2.764147372e-01 2.764147372e-01 1.78 -3.260616609e+00 -3.260616609e+00 -1.822756824e+00 -1.822756824e+00 -3.164753119e+00 -3.164753119e+00 -1.405736630e-01 -1.405736630e-01 1.80 -3.285517309e+00 -3.285517309e+00 -2.095171947e+00 -2.095171947e+00 -3.141773399e+00 -3.141773399e+00 -5.250127791e-01 -5.250127791e-01 1.82 -3.305123567e+00 -3.305123567e+00 -2.343913506e+00 -2.343913506e+00 -3.116752517e+00 -3.116752517e+00 -8.792155817e-01 -8.792155817e-01 1.84 -3.319763039e+00 -3.319763039e+00 -2.570463109e+00 -2.570463109e+00 -3.089820637e+00 -3.089820637e+00 -1.205288157e+00 -1.205288157e+00 1.86 -3.329747197e+00 -3.329747197e+00 -2.776217568e+00 -2.776217568e+00 -3.061100951e+00 -3.061100951e+00 -1.505144948e+00 -1.505144948e+00 1.88 -3.335372055e+00 -3.335372055e+00 -2.962494602e+00 -2.962494602e+00 -3.030709972e+00 -3.030709972e+00 -1.780524390e+00 -1.780524390e+00 1.90 -3.336918897e+00 -3.336918897e+00 -3.130532816e+00 -3.130532816e+00 -2.998757822e+00 -2.998757822e+00 -2.033005766e+00 -2.033005766e+00 1.92 -3.334687966e+00 -3.334687966e+00 -3.281540313e+00 -3.281540313e+00 -2.965370519e+00 -2.965370519e+00 -2.264076564e+00 -2.264076564e+00 1.94 -3.329052718e+00 -3.329052718e+00 -3.416774199e+00 -3.416774199e+00 -2.930725977e+00 -2.930725977e+00 -2.475241440e+00 -2.475241440e+00 1.96 -3.320368892e+00 -3.320368892e+00 -3.537422421e+00 -3.537422421e+00 -2.894993220e+00 -2.894993220e+00 -2.667914946e+00 -2.667914946e+00 1.98 -3.308958551e+00 -3.308958551e+00 -3.644585195e+00 -3.644585195e+00 -2.858321593e+00 -2.858321593e+00 -2.843406128e+00 -2.843406128e+00 2.00 -3.295113138e+00 -3.295113138e+00 -3.739281604e+00 -3.739281604e+00 -2.820842656e+00 -2.820842656e+00 -3.002929279e+00 -3.002929279e+00 2.02 -3.279096257e+00 -3.279096257e+00 -3.822455681e+00 -3.822455681e+00 -2.782671894e+00 -2.782671894e+00 -3.147611432e+00 -3.147611432e+00 2.04 -3.261146202e+00 -3.261146202e+00 -3.894982025e+00 -3.894982025e+00 -2.743910279e+00 -2.743910279e+00 -3.278498862e+00 -3.278498862e+00 2.06 -3.241478273e+00 -3.241478273e+00 -3.957670981e+00 -3.957670981e+00 -2.704645683e+00 -2.704645683e+00 -3.396563205e+00 -3.396563205e+00 2.08 -3.220286881e+00 -3.220286881e+00 -4.011273434e+00 -4.011273434e+00 -2.664954166e+00 -2.664954166e+00 -3.502707698e+00 -3.502707698e+00 2.10 -3.197747475e+00 -3.197747475e+00 -4.056485230e+00 -4.056485230e+00 -2.624901151e+00 -2.624901151e+00 -3.597770541e+00 -3.597770541e+00 2.12 -3.174018293e+00 -3.174018293e+00 -4.093951268e+00 -4.093951268e+00 -2.584542486e+00 -2.584542486e+00 -3.682524659e+00 -3.682524659e+00 2.14 -3.149241964e+00 -3.149241964e+00 -4.124268937e+00 -4.124268937e+00 -2.543925416e+00 -2.543925416e+00 -3.757687333e+00 -3.757687333e+00 2.16 -3.123546966e+00 -3.123546966e+00 -4.147990449e+00 -4.147990449e+00 -2.503089471e+00 -2.503089471e+00 -3.823926445e+00 -3.823926445e+00 2.18 -3.097048951e+00 -3.097048951e+00 -4.165628460e+00 -4.165628460e+00 -2.462067276e+00 -2.462067276e+00 -3.881863954e+00 -3.881863954e+00 2.20 -3.069851963e+00 -3.069851963e+00 -4.177662343e+00 -4.177662343e+00 -2.420885299e+00 -2.420885299e+00 -3.932079121e+00 -3.932079121e+00 2.22 -3.042049533e+00 -3.042049533e+00 -4.184537150e+00 -4.184537150e+00 -2.379564546e+00 -2.379564546e+00 -3.975111502e+00 -3.975111502e+00 2.24 -3.013725690e+00 -3.013725690e+00 -4.186664995e+00 -4.186664995e+00 -2.338121210e+00 -2.338121210e+00 -4.011463716e+00 -4.011463716e+00 2.26 -2.984955870e+00 -2.984955870e+00 -4.184427528e+00 -4.184427528e+00 -2.296567295e+00 -2.296567295e+00 -4.041604022e+00 -4.041604022e+00 2.28 -2.955807752e+00 -2.955807752e+00 -4.178178229e+00 -4.178178229e+00 -2.254911214e+00 -2.254911214e+00 -4.065968705e+00 -4.065968705e+00 2.30 -2.926342012e+00 -2.926342012e+00 -4.168244520e+00 -4.168244520e+00 -2.213158396e+00 -2.213158396e+00 -4.084964297e+00 -4.084964297e+00 2.32 -2.896613011e+00 -2.896613011e+00 -4.154929720e+00 -4.154929720e+00 -2.171311897e+00 -2.171311897e+00 -4.098969625e+00 -4.098969625e+00 2.34 -2.866669423e+00 -2.866669423e+00 -4.138514846e+00 -4.138514846e+00 -2.129373048e+00 -2.129373048e+00 -4.108337733e+00 -4.108337733e+00 2.36 -2.836554799e+00 -2.836554799e+00 -4.119260283e+00 -4.119260283e+00 -2.087342162e+00 -2.087342162e+00 -4.113397644e+00 -4.113397644e+00 2.38 -2.806308083e+00 -2.806308083e+00 -4.097407319e+00 -4.097407319e+00 -2.045219307e+00 -2.045219307e+00 -4.114455832e+00 -4.114455832e+00 2.40 -2.775964083e+00 -2.775964083e+00 -4.073179574e+00 -4.073179574e+00 -2.003005197e+00 -2.003005197e+00 -4.111797194e+00 -4.111797194e+00 2.42 -2.745553888e+00 -2.745553888e+00 -4.046784307e+00 -4.046784307e+00 -1.960702201e+00 -1.960702201e+00 -4.105687853e+00 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