# 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 = MoTa # 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 1.041536330e+03 1.041536330e+03 nan nan 0.76 nan nan nan nan nan nan 9.410774078e+02 9.410774078e+02 nan nan 0.78 nan nan nan nan nan nan 8.500148278e+02 8.500148278e+02 nan nan 0.80 nan nan nan nan nan nan 7.669703558e+02 7.669703558e+02 nan nan 0.82 nan nan nan nan nan nan 6.914891586e+02 6.914891586e+02 nan nan 0.84 nan nan nan nan 6.219629460e+02 6.219629460e+02 6.228614492e+02 6.228614492e+02 nan nan 0.86 nan nan nan nan 5.599919725e+02 5.599919725e+02 5.609499380e+02 5.609499380e+02 nan nan 0.88 nan nan nan nan 5.040981785e+02 5.040981785e+02 5.045382674e+02 5.045382674e+02 nan nan 0.90 nan nan nan nan 4.542694763e+02 4.542694763e+02 4.536829792e+02 4.536829792e+02 nan nan 0.92 nan nan nan nan 4.093720898e+02 4.093720898e+02 4.083756748e+02 4.083756748e+02 nan nan 0.94 6.349338408e+02 6.349338408e+02 nan nan 3.685208850e+02 3.685208850e+02 3.678100432e+02 3.678100432e+02 nan nan 0.96 5.758223420e+02 5.758223420e+02 nan nan 3.321150977e+02 3.321150977e+02 3.318012511e+02 3.318012511e+02 nan nan 0.98 5.222845514e+02 5.222845514e+02 nan nan 2.999706832e+02 2.999706832e+02 2.997763459e+02 2.997763459e+02 nan nan 1.00 4.731095656e+02 4.731095656e+02 nan nan 2.713442811e+02 2.713442811e+02 2.711716640e+02 2.711716640e+02 nan nan 1.02 4.286228898e+02 4.286228898e+02 nan nan 2.458248148e+02 2.458248148e+02 2.458516157e+02 2.458516157e+02 nan nan 1.04 3.888694399e+02 3.888694399e+02 nan nan 2.232474560e+02 2.232474560e+02 2.233846609e+02 2.233846609e+02 nan nan 1.06 3.529801098e+02 3.529801098e+02 nan nan 2.032576382e+02 2.032576382e+02 2.032619444e+02 2.032619444e+02 nan nan 1.08 3.205081386e+02 3.205081386e+02 4.635699930e+02 4.635699930e+02 1.850795039e+02 1.850795039e+02 1.849565632e+02 1.849565632e+02 5.021963459e+02 5.021963459e+02 1.10 2.913103967e+02 2.913103967e+02 4.257788260e+02 4.257788260e+02 1.685558563e+02 1.685558563e+02 1.685056714e+02 1.685056714e+02 4.562667505e+02 4.562667505e+02 1.12 2.649977188e+02 2.649977188e+02 3.912470397e+02 3.912470397e+02 1.538252819e+02 1.538252819e+02 1.537356372e+02 1.537356372e+02 4.159697776e+02 4.159697776e+02 1.14 2.413480605e+02 2.413480605e+02 3.593684531e+02 3.593684531e+02 1.405944341e+02 1.405944341e+02 1.406573455e+02 1.406573455e+02 3.811844789e+02 3.811844789e+02 1.16 2.198618020e+02 2.198618020e+02 3.296189088e+02 3.296189088e+02 1.285832240e+02 1.285832240e+02 1.288435556e+02 1.288435556e+02 3.504797529e+02 3.504797529e+02 1.18 2.005251829e+02 2.005251829e+02 3.024128132e+02 3.024128132e+02 1.177828291e+02 1.177828291e+02 1.180908214e+02 1.180908214e+02 3.230965305e+02 3.230965305e+02 1.20 1.830100877e+02 1.830100877e+02 2.771677053e+02 2.771677053e+02 1.077419982e+02 1.077419982e+02 1.079637547e+02 1.079637547e+02 2.975871601e+02 2.975871601e+02 1.22 1.671877894e+02 1.671877894e+02 2.536283851e+02 2.536283851e+02 9.837672751e+01 9.837672751e+01 9.854585100e+01 9.854585100e+01 2.746851428e+02 2.746851428e+02 1.24 1.527900580e+02 1.527900580e+02 2.320946983e+02 2.320946983e+02 8.985847944e+01 8.985847944e+01 8.995623071e+01 8.995623071e+01 2.531982815e+02 2.531982815e+02 1.26 1.397489991e+02 1.397489991e+02 2.125822411e+02 2.125822411e+02 8.216316135e+01 8.216316135e+01 8.215593158e+01 8.215593158e+01 2.331266723e+02 2.331266723e+02 1.28 1.279269007e+02 1.279269007e+02 1.947281501e+02 1.947281501e+02 7.514738178e+01 7.514738178e+01 7.508844774e+01 7.508844774e+01 2.149147407e+02 2.149147407e+02 1.30 1.173880938e+02 1.173880938e+02 1.783593530e+02 1.783593530e+02 6.872281643e+01 6.872281643e+01 6.857282690e+01 6.857282690e+01 1.980074546e+02 1.980074546e+02 1.32 1.077923122e+02 1.077923122e+02 1.635619765e+02 1.635619765e+02 6.293349537e+01 6.293349537e+01 6.265856485e+01 6.265856485e+01 1.824641883e+02 1.824641883e+02 1.34 9.910156824e+01 9.910156824e+01 1.501135324e+02 1.501135324e+02 5.771605073e+01 5.771605073e+01 5.735259850e+01 5.735259850e+01 1.679828511e+02 1.679828511e+02 1.36 9.106953648e+01 9.106953648e+01 1.376273411e+02 1.376273411e+02 5.279881967e+01 5.279881967e+01 5.245167147e+01 5.245167147e+01 1.545613554e+02 1.545613554e+02 1.38 8.346679308e+01 8.346679308e+01 1.260833322e+02 1.260833322e+02 4.814336495e+01 4.814336495e+01 4.779159364e+01 4.779159364e+01 1.422005021e+02 1.422005021e+02 1.40 7.640972629e+01 7.640972629e+01 1.155172785e+02 1.155172785e+02 4.378261612e+01 4.378261612e+01 4.345280140e+01 4.345280140e+01 1.308677544e+02 1.308677544e+02 1.42 7.006371228e+01 7.006371228e+01 1.059152699e+02 1.059152699e+02 3.971336020e+01 3.971336020e+01 3.946280670e+01 3.946280670e+01 1.204936426e+02 1.204936426e+02 1.44 6.432910307e+01 6.432910307e+01 9.731638263e+01 9.731638263e+01 3.607353818e+01 3.607353818e+01 3.592486554e+01 3.592486554e+01 1.110328644e+02 1.110328644e+02 1.46 5.904996012e+01 5.904996012e+01 8.945350485e+01 8.945350485e+01 3.274244815e+01 3.274244815e+01 3.272357758e+01 3.272357758e+01 1.021897172e+02 1.021897172e+02 1.48 5.421834217e+01 5.421834217e+01 8.223820233e+01 8.223820233e+01 2.966647998e+01 2.966647998e+01 2.980475458e+01 2.980475458e+01 9.396587166e+01 9.396587166e+01 1.50 4.981115633e+01 4.981115633e+01 7.572185675e+01 7.572185675e+01 2.686702927e+01 2.686702927e+01 2.715772290e+01 2.715772290e+01 8.630260126e+01 8.630260126e+01 1.52 4.580388820e+01 4.580388820e+01 6.981362249e+01 6.981362249e+01 2.433494728e+01 2.433494728e+01 2.472309846e+01 2.472309846e+01 7.922629419e+01 7.922629419e+01 1.54 4.223941216e+01 4.223941216e+01 6.440568275e+01 6.440568275e+01 2.203945678e+01 2.203945678e+01 2.247984372e+01 2.247984372e+01 7.256636649e+01 7.256636649e+01 1.56 3.901997307e+01 3.901997307e+01 5.947927510e+01 5.947927510e+01 1.997784308e+01 1.997784308e+01 2.043279572e+01 2.043279572e+01 6.658201184e+01 6.658201184e+01 1.58 3.605643255e+01 3.605643255e+01 5.488811351e+01 5.488811351e+01 1.810427397e+01 1.810427397e+01 1.849281781e+01 1.849281781e+01 6.113383416e+01 6.113383416e+01 1.60 3.329697498e+01 3.329697498e+01 5.062472555e+01 5.062472555e+01 1.634667635e+01 1.634667635e+01 1.670195438e+01 1.670195438e+01 5.620015390e+01 5.620015390e+01 1.62 3.071058266e+01 3.071058266e+01 4.661295775e+01 4.661295775e+01 1.468272739e+01 1.468272739e+01 1.504252113e+01 1.504252113e+01 5.171262463e+01 5.171262463e+01 1.64 2.824406516e+01 2.824406516e+01 4.289553041e+01 4.289553041e+01 1.312733970e+01 1.312733970e+01 1.349740821e+01 1.349740821e+01 4.759470241e+01 4.759470241e+01 1.66 2.598810083e+01 2.598810083e+01 3.945850307e+01 3.945850307e+01 1.168067579e+01 1.168067579e+01 1.206801993e+01 1.206801993e+01 4.382744526e+01 4.382744526e+01 1.68 2.385242756e+01 2.385242756e+01 3.625750299e+01 3.625750299e+01 1.033557689e+01 1.033557689e+01 1.074904744e+01 1.074904744e+01 4.045130412e+01 4.045130412e+01 1.70 2.181148067e+01 2.181148067e+01 3.332351249e+01 3.332351249e+01 9.129215229e+00 9.129215229e+00 9.560359262e+00 9.560359262e+00 3.739842577e+01 3.739842577e+01 1.72 1.989950111e+01 1.989950111e+01 3.069196585e+01 3.069196585e+01 8.077593671e+00 8.077593671e+00 8.501060877e+00 8.501060877e+00 3.462017472e+01 3.462017472e+01 1.74 1.814630141e+01 1.814630141e+01 2.830233467e+01 2.830233467e+01 7.149282486e+00 7.149282486e+00 7.540291964e+00 7.540291964e+00 3.208691494e+01 3.208691494e+01 1.76 1.654224473e+01 1.654224473e+01 2.606511512e+01 2.606511512e+01 6.302030833e+00 6.302030833e+00 6.639510846e+00 6.639510846e+00 2.967885418e+01 2.967885418e+01 1.78 1.506132963e+01 1.506132963e+01 2.397628927e+01 2.397628927e+01 5.517495581e+00 5.517495581e+00 5.802015365e+00 5.802015365e+00 2.741065002e+01 2.741065002e+01 1.80 1.365677053e+01 1.365677053e+01 2.207706802e+01 2.207706802e+01 4.800855391e+00 4.800855391e+00 5.031326748e+00 5.031326748e+00 2.532057136e+01 2.532057136e+01 1.82 1.227560163e+01 1.227560163e+01 2.036664609e+01 2.036664609e+01 4.165904152e+00 4.165904152e+00 4.381651848e+00 4.381651848e+00 2.337500712e+01 2.337500712e+01 1.84 1.089884655e+01 1.089884655e+01 1.882884129e+01 1.882884129e+01 3.611547036e+00 3.611547036e+00 3.787442891e+00 3.787442891e+00 2.156517273e+01 2.156517273e+01 1.86 9.570964852e+00 9.570964852e+00 1.742777128e+01 1.742777128e+01 2.997359912e+00 2.997359912e+00 3.123468982e+00 3.123468982e+00 1.988844720e+01 1.988844720e+01 1.88 8.353309230e+00 8.353309230e+00 1.617767206e+01 1.617767206e+01 2.446273798e+00 2.446273798e+00 2.490687389e+00 2.490687389e+00 1.832798660e+01 1.832798660e+01 1.90 7.267256912e+00 7.267256912e+00 1.505744449e+01 1.505744449e+01 1.980423543e+00 1.980423543e+00 1.922606430e+00 1.922606430e+00 1.687644351e+01 1.687644351e+01 1.92 6.288780393e+00 6.288780393e+00 1.405768712e+01 1.405768712e+01 1.577264054e+00 1.577264054e+00 1.413361489e+00 1.413361489e+00 1.553303651e+01 1.553303651e+01 1.94 5.403080254e+00 5.403080254e+00 1.315601796e+01 1.315601796e+01 1.213645585e+00 1.213645585e+00 9.475175900e-01 9.475175900e-01 1.430296758e+01 1.430296758e+01 1.96 4.613537217e+00 4.613537217e+00 1.230940103e+01 1.230940103e+01 8.767885047e-01 8.767885047e-01 5.149457876e-01 5.149457876e-01 1.317680747e+01 1.317680747e+01 1.98 3.901744078e+00 3.901744078e+00 1.145496561e+01 1.145496561e+01 4.174148449e-01 4.174148449e-01 -2.714428777e-02 -2.714428777e-02 1.207091799e+01 1.207091799e+01 2.00 3.247212236e+00 3.247212236e+00 1.054100006e+01 1.054100006e+01 -6.726365872e-02 -6.726365872e-02 -5.017064030e-01 -5.017064030e-01 1.108541368e+01 1.108541368e+01 2.02 2.642133150e+00 2.642133150e+00 9.636613527e+00 9.636613527e+00 -5.159666205e-01 -5.159666205e-01 -9.238793330e-01 -9.238793330e-01 1.016767562e+01 1.016767562e+01 2.04 2.046813391e+00 2.046813391e+00 8.706576466e+00 8.706576466e+00 -9.405443778e-01 -9.405443778e-01 -1.315470814e+00 -1.315470814e+00 9.255992220e+00 9.255992220e+00 2.06 1.459816254e+00 1.459816254e+00 7.778085127e+00 7.778085127e+00 -1.360017170e+00 -1.360017170e+00 -1.699395257e+00 -1.699395257e+00 8.351633836e+00 8.351633836e+00 2.08 8.906817860e-01 8.906817860e-01 6.848787083e+00 6.848787083e+00 -1.770918733e+00 -1.770918733e+00 -2.077299778e+00 -2.077299778e+00 7.462725080e+00 7.462725080e+00 2.10 3.573998422e-01 3.573998422e-01 5.917260782e+00 5.917260782e+00 -2.171839315e+00 -2.171839315e+00 -2.443292730e+00 -2.443292730e+00 6.628314079e+00 6.628314079e+00 2.12 -5.641999886e-02 -5.641999886e-02 5.088034446e+00 5.088034446e+00 -2.502397833e+00 -2.502397833e+00 -2.733298632e+00 -2.733298632e+00 5.970134766e+00 5.970134766e+00 2.14 -8.337202150e-01 -8.337202150e-01 4.171907921e+00 4.171907921e+00 -2.860367663e+00 -2.860367663e+00 -3.050068396e+00 -3.050068396e+00 5.299050772e+00 5.299050772e+00 2.16 -1.491713179e+00 -1.491713179e+00 3.287841871e+00 3.287841871e+00 -3.189862176e+00 -3.189862176e+00 -3.338147917e+00 -3.338147917e+00 4.677213791e+00 4.677213791e+00 2.18 -2.048897529e+00 -2.048897529e+00 2.450492798e+00 2.450492798e+00 -3.491705124e+00 -3.491705124e+00 -3.599619268e+00 -3.599619268e+00 4.055132422e+00 4.055132422e+00 2.20 -2.527142536e+00 -2.527142536e+00 1.688577379e+00 1.688577379e+00 -3.766942529e+00 -3.766942529e+00 -3.838797039e+00 -3.838797039e+00 3.418971803e+00 3.418971803e+00 2.22 -2.980685341e+00 -2.980685341e+00 1.011371503e+00 1.011371503e+00 -4.014129401e+00 -4.014129401e+00 -4.055346174e+00 -4.055346174e+00 2.799476189e+00 2.799476189e+00 2.24 -3.416469638e+00 -3.416469638e+00 4.121992744e-01 4.121992744e-01 -4.242069340e+00 -4.242069340e+00 -4.253665672e+00 -4.253665672e+00 2.208240273e+00 2.208240273e+00 2.26 -3.831679196e+00 -3.831679196e+00 -1.327221765e-01 -1.327221765e-01 -4.454421889e+00 -4.454421889e+00 -4.443662418e+00 -4.443662418e+00 1.666967545e+00 1.666967545e+00 2.28 -4.188187526e+00 -4.188187526e+00 -9.343224772e-01 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