# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = MoNb # 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 2025-12-17 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan 3.539935713e+03 3.539935713e+03 nan nan 0.76 nan nan nan nan nan nan 3.127331491e+03 3.127331491e+03 nan nan 0.78 nan nan nan nan nan nan 2.767531300e+03 2.767531300e+03 nan nan 0.80 nan nan nan nan nan nan 2.453243450e+03 2.453243450e+03 nan nan 0.82 nan nan nan nan nan nan 2.178287704e+03 2.178287704e+03 nan nan 0.84 nan nan nan nan 1.937912687e+03 1.937912687e+03 1.937214709e+03 1.937214709e+03 nan nan 0.86 nan nan nan nan 1.726176413e+03 1.726176413e+03 1.724971407e+03 1.724971407e+03 nan nan 0.88 nan nan nan nan 1.538767213e+03 1.538767213e+03 1.537537447e+03 1.537537447e+03 nan nan 0.90 nan nan nan nan 1.373007713e+03 1.373007713e+03 1.372126275e+03 1.372126275e+03 nan nan 0.92 nan nan nan nan 1.226317008e+03 1.226317008e+03 1.225759261e+03 1.225759261e+03 nan nan 0.94 1.834133068e+03 1.834133068e+03 nan nan 1.096083734e+03 1.096083734e+03 1.096038226e+03 1.096038226e+03 nan nan 0.96 1.638059132e+03 1.638059132e+03 nan nan 9.803706919e+02 9.803706919e+02 9.806243821e+02 9.806243821e+02 nan nan 0.98 1.463662583e+03 1.463662583e+03 nan nan 8.776139614e+02 8.776139614e+02 8.779262628e+02 8.779262628e+02 nan nan 1.00 1.308310702e+03 1.308310702e+03 nan nan 7.861843752e+02 7.861843752e+02 7.867358001e+02 7.867358001e+02 nan nan 1.02 1.170121312e+03 1.170121312e+03 nan nan 7.050161773e+02 7.050161773e+02 7.056667439e+02 7.056667439e+02 nan nan 1.04 1.047604207e+03 1.047604207e+03 nan nan 6.324264586e+02 6.324264586e+02 6.331520649e+02 6.331520649e+02 nan nan 1.06 9.384683080e+02 9.384683080e+02 nan nan 5.678326131e+02 5.678326131e+02 5.685505803e+02 5.685505803e+02 nan nan 1.08 8.409257138e+02 8.409257138e+02 1.248734608e+03 1.248734608e+03 5.105986021e+02 5.105986021e+02 5.109069774e+02 5.109069774e+02 1.384980703e+03 1.384980703e+03 1.10 7.539598313e+02 7.539598313e+02 1.121381372e+03 1.121381372e+03 4.598732262e+02 4.598732262e+02 4.598050157e+02 4.598050157e+02 1.242088002e+03 1.242088002e+03 1.12 6.763732117e+02 6.763732117e+02 1.007855588e+03 1.007855588e+03 4.146411643e+02 4.146411643e+02 4.141161336e+02 4.141161336e+02 1.114210093e+03 1.114210093e+03 1.14 6.071318363e+02 6.071318363e+02 9.058872692e+02 9.058872692e+02 3.738011586e+02 3.738011586e+02 3.732463711e+02 3.732463711e+02 9.994678930e+02 9.994678930e+02 1.16 5.449736050e+02 5.449736050e+02 8.139085634e+02 8.139085634e+02 3.368481778e+02 3.368481778e+02 3.363783434e+02 3.363783434e+02 8.970799692e+02 8.970799692e+02 1.18 4.896265210e+02 4.896265210e+02 7.310283738e+02 7.310283738e+02 3.034130868e+02 3.034130868e+02 3.029567313e+02 3.029567313e+02 8.062684660e+02 8.062684660e+02 1.20 4.398151342e+02 4.398151342e+02 6.564551207e+02 6.564551207e+02 2.730611813e+02 2.730611813e+02 2.725698523e+02 2.725698523e+02 7.251988658e+02 7.251988658e+02 1.22 3.957284556e+02 3.957284556e+02 5.897533945e+02 5.897533945e+02 2.458303894e+02 2.458303894e+02 2.451243478e+02 2.451243478e+02 6.527982856e+02 6.527982856e+02 1.24 3.560789255e+02 3.560789255e+02 5.300504805e+02 5.300504805e+02 2.213941382e+02 2.213941382e+02 2.205227511e+02 2.205227511e+02 5.877545743e+02 5.877545743e+02 1.26 3.204033570e+02 3.204033570e+02 4.765821100e+02 4.765821100e+02 1.993389216e+02 1.993389216e+02 1.984958301e+02 1.984958301e+02 5.290872453e+02 5.290872453e+02 1.28 2.883411494e+02 2.883411494e+02 4.286237585e+02 4.286237585e+02 1.794765020e+02 1.794765020e+02 1.787431595e+02 1.787431595e+02 4.760245735e+02 4.760245735e+02 1.30 2.595922944e+02 2.595922944e+02 3.853941165e+02 3.853941165e+02 1.615187498e+02 1.615187498e+02 1.609270116e+02 1.609270116e+02 4.283449541e+02 4.283449541e+02 1.32 2.335286445e+02 2.335286445e+02 3.466670866e+02 3.466670866e+02 1.453826518e+02 1.453826518e+02 1.448939674e+02 1.448939674e+02 3.854203189e+02 3.854203189e+02 1.34 2.101698224e+02 2.101698224e+02 3.119542440e+02 3.119542440e+02 1.308650268e+02 1.308650268e+02 1.303382720e+02 1.303382720e+02 3.468541412e+02 3.468541412e+02 1.36 1.891021976e+02 1.891021976e+02 2.806994247e+02 2.806994247e+02 1.176506989e+02 1.176506989e+02 1.171155873e+02 1.171155873e+02 3.124111028e+02 3.124111028e+02 1.38 1.699555037e+02 1.699555037e+02 2.526995445e+02 2.526995445e+02 1.057154197e+02 1.057154197e+02 1.052000029e+02 1.052000029e+02 2.815763288e+02 2.815763288e+02 1.40 1.526887720e+02 1.526887720e+02 2.275043923e+02 2.275043923e+02 9.494357255e+01 9.494357255e+01 9.449079855e+01 9.449079855e+01 2.537222105e+02 2.537222105e+02 1.42 1.372782673e+02 1.372782673e+02 2.046996233e+02 2.046996233e+02 8.513925248e+01 8.513925248e+01 8.480346763e+01 8.480346763e+01 2.284433817e+02 2.284433817e+02 1.44 1.234779711e+02 1.234779711e+02 1.841154951e+02 1.841154951e+02 7.626777061e+01 7.626777061e+01 7.597133317e+01 7.597133317e+01 2.057280545e+02 2.057280545e+02 1.46 1.111320615e+02 1.111320615e+02 1.654999903e+02 1.654999903e+02 6.824210219e+01 6.824210219e+01 6.804748244e+01 6.804748244e+01 1.851837809e+02 1.851837809e+02 1.48 1.001469411e+02 1.001469411e+02 1.489516671e+02 1.489516671e+02 6.102653874e+01 6.102653874e+01 6.095817348e+01 6.095817348e+01 1.665800185e+02 1.665800185e+02 1.50 9.029371831e+01 9.029371831e+01 1.340088462e+02 1.340088462e+02 5.453409803e+01 5.453409803e+01 5.455716294e+01 5.455716294e+01 1.497631757e+02 1.497631757e+02 1.52 8.138211499e+01 8.138211499e+01 1.204189132e+02 1.204189132e+02 4.861112366e+01 4.861112366e+01 4.870549214e+01 4.870549214e+01 1.346017095e+02 1.346017095e+02 1.54 7.333807133e+01 7.333807133e+01 1.081433609e+02 1.081433609e+02 4.324208271e+01 4.324208271e+01 4.340917913e+01 4.340917913e+01 1.208890206e+02 1.208890206e+02 1.56 6.597045941e+01 6.597045941e+01 9.713789044e+01 9.713789044e+01 3.842296334e+01 3.842296334e+01 3.862669009e+01 3.862669009e+01 1.086180070e+02 1.086180070e+02 1.58 5.922475893e+01 5.922475893e+01 8.717445243e+01 8.717445243e+01 3.408574337e+01 3.408574337e+01 3.428808095e+01 3.428808095e+01 9.750042896e+01 9.750042896e+01 1.60 5.316258089e+01 5.316258089e+01 7.818206506e+01 7.818206506e+01 3.014890153e+01 3.014890153e+01 3.033901507e+01 3.033901507e+01 8.760751831e+01 8.760751831e+01 1.62 4.771341557e+01 4.771341557e+01 7.006429835e+01 7.006429835e+01 2.658751478e+01 2.658751478e+01 2.678389359e+01 2.678389359e+01 7.877558400e+01 7.877558400e+01 1.64 4.272779192e+01 4.272779192e+01 6.276334379e+01 6.276334379e+01 2.337506330e+01 2.337506330e+01 2.360607236e+01 2.360607236e+01 7.075966338e+01 7.075966338e+01 1.66 3.821466852e+01 3.821466852e+01 5.614465360e+01 5.614465360e+01 2.045243558e+01 2.045243558e+01 2.074176316e+01 2.074176316e+01 6.357271859e+01 6.357271859e+01 1.68 3.414749500e+01 3.414749500e+01 5.009122385e+01 5.009122385e+01 1.777402360e+01 1.777402360e+01 1.810725824e+01 1.810725824e+01 5.697981602e+01 5.697981602e+01 1.70 3.043775581e+01 3.043775581e+01 4.465151649e+01 4.465151649e+01 1.538979220e+01 1.538979220e+01 1.569740612e+01 1.569740612e+01 5.105823849e+01 5.105823849e+01 1.72 2.698909268e+01 2.698909268e+01 3.988615534e+01 3.988615534e+01 1.331799546e+01 1.331799546e+01 1.355560188e+01 1.355560188e+01 4.564322906e+01 4.564322906e+01 1.74 2.378822457e+01 2.378822457e+01 3.570285431e+01 3.570285431e+01 1.150529205e+01 1.150529205e+01 1.167039663e+01 1.167039663e+01 4.079549198e+01 4.079549198e+01 1.76 2.086266537e+01 2.086266537e+01 3.197750226e+01 3.197750226e+01 9.908934962e+00 9.908934962e+00 1.000664509e+01 1.000664509e+01 3.653414603e+01 3.653414603e+01 1.78 1.820824044e+01 1.820824044e+01 2.866327266e+01 2.866327266e+01 8.495339736e+00 8.495339736e+00 8.493964664e+00 8.493964664e+00 3.272026154e+01 3.272026154e+01 1.80 1.582649244e+01 1.582649244e+01 2.573007844e+01 2.573007844e+01 7.230618948e+00 7.230618948e+00 7.009980869e+00 7.009980869e+00 2.924157904e+01 2.924157904e+01 1.82 1.370519169e+01 1.370519169e+01 2.303555907e+01 2.303555907e+01 5.933386092e+00 5.933386092e+00 5.678803952e+00 5.678803952e+00 2.611286333e+01 2.611286333e+01 1.84 1.181679981e+01 1.181679981e+01 2.057873001e+01 2.057873001e+01 4.723408120e+00 4.723408120e+00 4.493524062e+00 4.493524062e+00 2.331763406e+01 2.331763406e+01 1.86 1.010814912e+01 1.010814912e+01 1.835814225e+01 1.835814225e+01 3.625584951e+00 3.625584951e+00 3.420872602e+00 3.420872602e+00 2.078222860e+01 2.078222860e+01 1.88 8.537406304e+00 8.537406304e+00 1.634480661e+01 1.634480661e+01 2.627937582e+00 2.627937582e+00 2.447901220e+00 2.447901220e+00 1.846687545e+01 1.846687545e+01 1.90 7.114715356e+00 7.114715356e+00 1.452284435e+01 1.452284435e+01 1.764822292e+00 1.764822292e+00 1.586708621e+00 1.586708621e+00 1.633663686e+01 1.633663686e+01 1.92 5.817032285e+00 5.817032285e+00 1.287328003e+01 1.287328003e+01 1.027823989e+00 1.027823989e+00 8.541604953e-01 8.541604953e-01 1.442137684e+01 1.442137684e+01 1.94 4.646865919e+00 4.646865919e+00 1.137624454e+01 1.137624454e+01 3.924429969e-01 3.924429969e-01 2.205952661e-01 2.205952661e-01 1.273300051e+01 1.273300051e+01 1.96 3.630295207e+00 3.630295207e+00 1.001273760e+01 1.001273760e+01 -1.720722087e-01 -1.720722087e-01 -4.129683151e-01 -4.129683151e-01 1.124850360e+01 1.124850360e+01 1.98 2.755082325e+00 2.755082325e+00 8.764234788e+00 8.764234788e+00 -8.641921078e-01 -8.641921078e-01 -1.088206152e+00 -1.088206152e+00 9.906862690e+00 9.906862690e+00 2.00 2.002399374e+00 2.002399374e+00 7.639951806e+00 7.639951806e+00 -1.469608815e+00 -1.469608815e+00 -1.664566521e+00 -1.664566521e+00 8.678085275e+00 8.678085275e+00 2.02 1.269100075e+00 1.269100075e+00 6.510244069e+00 6.510244069e+00 -2.039490953e+00 -2.039490953e+00 -2.194961726e+00 -2.194961726e+00 7.440593403e+00 7.440593403e+00 2.04 7.329690261e-01 7.329690261e-01 5.618265168e+00 5.618265168e+00 -2.439437927e+00 -2.439437927e+00 -2.561883311e+00 -2.561883311e+00 6.485144318e+00 6.485144318e+00 2.06 1.397841236e-01 1.397841236e-01 4.817394645e+00 4.817394645e+00 -2.774506632e+00 -2.774506632e+00 -2.863094781e+00 -2.863094781e+00 5.724916321e+00 5.724916321e+00 2.08 -4.788758511e-01 -4.788758511e-01 4.078071186e+00 4.078071186e+00 -3.058371776e+00 -3.058371776e+00 -3.121804187e+00 -3.121804187e+00 5.116511923e+00 5.116511923e+00 2.10 -1.124685512e+00 -1.124685512e+00 3.456742881e+00 3.456742881e+00 -3.273061173e+00 -3.273061173e+00 -3.332299268e+00 -3.332299268e+00 4.626651272e+00 4.626651272e+00 2.12 -1.658708011e+00 -1.658708011e+00 2.956191784e+00 2.956191784e+00 -3.423218785e+00 -3.423218785e+00 -3.491844325e+00 -3.491844325e+00 4.233890685e+00 4.233890685e+00 2.14 -2.066319651e+00 -2.066319651e+00 2.529288133e+00 2.529288133e+00 -3.541768720e+00 -3.541768720e+00 -3.619011079e+00 -3.619011079e+00 3.888140448e+00 3.888140448e+00 2.16 -2.414516660e+00 -2.414516660e+00 2.113636308e+00 2.113636308e+00 -3.668070052e+00 -3.668070052e+00 -3.738094122e+00 -3.738094122e+00 3.542214199e+00 3.542214199e+00 2.18 -2.741081942e+00 -2.741081942e+00 1.690754972e+00 1.690754972e+00 -3.825071554e+00 -3.825071554e+00 -3.874691290e+00 -3.874691290e+00 3.149992418e+00 3.149992418e+00 2.20 -3.061533152e+00 -3.061533152e+00 1.028163324e+00 1.028163324e+00 -3.985570539e+00 -3.985570539e+00 -4.022730909e+00 -4.022730909e+00 2.714462430e+00 2.714462430e+00 2.22 -3.390307518e+00 -3.390307518e+00 4.052013757e-01 4.052013757e-01 -4.134460843e+00 -4.134460843e+00 -4.175396468e+00 -4.175396468e+00 2.261062196e+00 2.261062196e+00 2.24 -3.713467812e+00 -3.713467812e+00 -1.749993105e-01 -1.749993105e-01 -4.284179361e+00 -4.284179361e+00 -4.323845930e+00 -4.323845930e+00 1.774788765e+00 1.774788765e+00 2.26 -4.023380981e+00 -4.023380981e+00 -7.851756867e-01 -7.851756867e-01 -4.449123970e+00 -4.449123970e+00 -4.475709222e+00 -4.475709222e+00 1.024626366e+00 1.024626366e+00 2.28 -4.312499840e+00 -4.312499840e+00 -1.437721163e+00 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