# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = Nb3Ni # 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 2024-11-27 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.057324618e+05 nan nan 1.06 9.824611509e+04 nan nan 1.08 9.130654482e+04 nan nan 1.10 8.486476703e+04 nan nan 1.12 7.887713438e+04 nan nan 1.14 7.330455401e+04 nan nan 1.16 6.811187969e+04 9.711104107e+04 1.082894045e+05 1.18 6.326756536e+04 9.080475710e+04 1.014190471e+05 1.20 5.874324364e+04 8.491428067e+04 9.500159563e+04 1.22 5.451344541e+04 7.940617331e+04 8.900067292e+04 1.24 5.055501815e+04 7.425019689e+04 8.338335712e+04 1.26 4.684676299e+04 6.941881218e+04 7.811971436e+04 1.28 4.336926230e+04 6.488693952e+04 7.318250439e+04 1.30 4.010468037e+04 6.063188354e+04 6.854682722e+04 1.32 3.703674220e+04 5.663286186e+04 6.418994976e+04 1.34 3.415071359e+04 5.287085777e+04 6.009116159e+04 1.36 3.143319249e+04 4.932854461e+04 5.623154566e+04 1.38 2.887203348e+04 4.599019817e+04 5.259387737e+04 1.40 2.645620480e+04 4.284142384e+04 4.916249961e+04 1.42 2.417556382e+04 3.986898465e+04 4.592305009e+04 1.44 2.202080993e+04 3.706074617e+04 4.286234455e+04 1.46 1.998346420e+04 3.440564339e+04 3.996823627e+04 1.48 1.805576140e+04 3.189356014e+04 3.722958578e+04 1.50 1.623049717e+04 2.951508066e+04 3.463610435e+04 1.52 1.450099422e+04 2.726146821e+04 3.217826632e+04 1.54 1.286109058e+04 2.512460334e+04 2.984728330e+04 1.56 1.130512775e+04 2.309696678e+04 2.763507286e+04 1.58 9.827871913e+03 2.117162619e+04 2.553421078e+04 1.60 8.424453890e+03 1.934220299e+04 2.353781937e+04 1.62 7.090355138e+03 1.760279242e+04 2.163951945e+04 1.64 5.821398060e+03 1.594789691e+04 1.983341079e+04 1.66 4.614503262e+03 1.437240583e+04 1.811407260e+04 1.68 3.589068724e+03 1.287158182e+04 1.647655060e+04 1.70 2.790721971e+03 1.144104428e+04 1.491627153e+04 1.72 2.169066033e+03 1.007675543e+04 1.342890546e+04 1.74 1.684962600e+03 8.775016055e+03 1.201037517e+04 1.76 1.307998593e+03 7.532451131e+03 1.065685210e+04 1.78 1.014524798e+03 6.345948582e+03 9.364733628e+03 1.80 7.861346969e+02 5.212577425e+03 8.130638007e+03 1.82 6.084830847e+02 4.157362758e+03 6.951400689e+03 1.84 4.703743228e+02 3.301358254e+03 5.824058612e+03 1.86 3.630684301e+02 2.621087279e+03 4.745818477e+03 1.88 2.797407188e+02 2.080375669e+03 3.794761128e+03 1.90 2.150611074e+02 1.650540990e+03 3.033784716e+03 1.92 1.648750753e+02 1.308831112e+03 2.424808367e+03 1.94 1.259466877e+02 1.037188129e+03 1.937378346e+03 1.96 9.575450119e+01 8.212707883e+02 1.547190758e+03 1.98 7.232163571e+01 6.496816345e+02 1.234839421e+03 2.00 5.411411773e+01 5.133560223e+02 9.848191575e+02 2.02 3.995008826e+01 4.050830209e+02 7.847320683e+02 2.04 2.891060265e+01 3.191224007e+02 6.246524241e+02 2.06 2.028786227e+01 2.509008844e+02 4.966256270e+02 2.08 1.364467794e+01 1.967767747e+02 3.942746753e+02 2.10 8.570356645e+00 1.538455070e+02 3.124858353e+02 2.12 4.700630762e+00 1.197981705e+02 2.471557076e+02 2.14 1.754488160e+00 9.280328166e+01 1.949940990e+02 2.16 -4.846011184e-01 7.140569016e+01 1.533650458e+02 2.18 -2.183741510e+00 5.444819526e+01 1.201555720e+02 2.20 -3.472397112e+00 4.101043316e+01 9.367292230e+01 2.22 -4.449909846e+00 3.035973197e+01 7.256140314e+01 2.24 -5.191422982e+00 2.191244061e+01 5.573495518e+01 2.26 -5.753120955e+00 1.526127566e+01 4.232333647e+01 2.28 -6.177143830e+00 1.010757189e+01 3.162880253e+01 2.30 -6.495956404e+00 6.129262863e+00 2.309114832e+01 2.32 -6.734300856e+00 3.069694286e+00 1.629471244e+01 2.34 -6.910339849e+00 7.254656467e-01 1.096996344e+01 2.36 -7.037561275e+00 -1.064739320e+00 6.812564944e+00 2.38 -7.126184016e+00 -2.428694191e+00 3.574439065e+00 2.40 -7.184143302e+00 -3.467283170e+00 1.059119369e+00 2.42 -7.219809847e+00 -4.265262385e+00 -8.967685406e-01 2.44 -7.239261250e+00 -4.886959998e+00 -2.419374682e+00 2.46 -7.245284865e+00 -5.375842264e+00 -3.599152701e+00 2.48 -7.240324335e+00 -5.764410171e+00 -4.506913858e+00 2.50 -7.226669175e+00 -6.076742883e+00 -5.198367750e+00 2.52 -7.206360475e+00 -6.330342012e+00 -5.717826810e+00 2.54 -7.181019227e+00 -6.537683241e+00 -6.101168747e+00 2.56 -7.152052533e+00 -6.707682391e+00 -6.378296603e+00 2.58 -7.120838572e+00 -6.846790592e+00 -6.574624075e+00 2.60 -7.088055497e+00 -6.959330115e+00 -6.710813959e+00 2.62 -7.053454302e+00 -7.048179556e+00 -6.802945535e+00 2.64 -7.015932066e+00 -7.115636691e+00 -6.863129730e+00 2.66 -6.973709543e+00 -7.164147502e+00 -6.900630641e+00 2.68 -6.924554260e+00 -7.196918478e+00 -6.922569906e+00 2.70 -6.866155150e+00 -7.217399771e+00 -6.934349562e+00 2.72 -6.796898550e+00 -7.228217079e+00 -6.939971246e+00 2.74 -6.716909927e+00 -7.231187418e+00 -6.942275142e+00 2.76 -6.628972387e+00 -7.227344465e+00 -6.943123601e+00 2.78 -6.537158782e+00 -7.217111896e+00 -6.943537304e+00 2.80 -6.445019111e+00 -7.200643055e+00 -6.943792895e+00 2.82 -6.354722839e+00 -7.177952104e+00 -6.943490002e+00 2.84 -6.267200998e+00 -7.148986293e+00 -6.941613817e+00 2.86 -6.182494537e+00 -7.113677724e+00 -6.936736761e+00 2.88 -6.100258109e+00 -7.071992777e+00 -6.927295564e+00 2.90 -6.020078227e+00 -7.024013187e+00 -6.911820749e+00 2.92 -5.941609653e+00 -6.969899379e+00 -6.889183938e+00 2.94 -5.864666649e+00 -6.909805916e+00 -6.858923436e+00 2.96 -5.789158500e+00 -6.843938622e+00 -6.821646493e+00 2.98 -5.715053404e+00 -6.772571951e+00 -6.778729482e+00 3.00 -5.642427819e+00 -6.696597409e+00 -6.731336894e+00 3.02 -5.571462969e+00 -6.618031310e+00 -6.680273296e+00 3.04 -5.502416337e+00 -6.539334472e+00 -6.626004631e+00 3.06 -5.435600934e+00 -6.462354021e+00 -6.569059046e+00 3.08 -5.371341044e+00 -6.388156041e+00 -6.510771271e+00 3.10 -5.309889449e+00 -6.317220116e+00 -6.453249299e+00 3.12 -5.251386328e+00 -6.249769167e+00 -6.398510976e+00 3.14 -5.195899906e+00 -6.186218942e+00 -6.348056298e+00 3.16 -5.143426286e+00 -6.127089823e+00 -6.302619075e+00 3.18 -5.093878476e+00 -6.072563516e+00 -6.262149474e+00 3.20 -5.047080136e+00 -6.022491330e+00 -6.226014057e+00 3.22 -5.002758619e+00 -5.976460889e+00 -6.193270129e+00 3.24 -4.960540701e+00 -5.933824880e+00 -6.162805633e+00 3.26 -4.919960813e+00 -5.893731966e+00 -6.133408468e+00 3.28 -4.880478393e+00 -5.855183283e+00 -6.103890504e+00 3.30 -4.841500976e+00 -5.817110578e+00 -6.073189601e+00 3.32 -4.802413085e+00 -5.778469123e+00 -6.040406932e+00 3.34 -4.762615435e+00 -5.738335166e+00 -6.004876932e+00 3.36 -4.721550705e+00 -5.695957196e+00 -5.966196845e+00 3.38 -4.678710456e+00 -5.650754878e+00 -5.924183895e+00 3.40 -4.633639153e+00 -5.602302746e+00 -5.878822818e+00 3.42 -4.585935402e+00 -5.550313478e+00 -5.830219151e+00 3.44 -4.535249037e+00 -5.494645871e+00 -5.778563883e+00 3.46 -4.481272966e+00 -5.435296137e+00 -5.724063291e+00 3.48 -4.423745807e+00 -5.372376492e+00 -5.666884876e+00 3.50 -4.362492450e+00 -5.306123633e+00 -5.607195576e+00 3.52 -4.297441626e+00 -5.236892472e+00 -5.545176646e+00 3.54 -4.228630704e+00 -5.165132576e+00 -5.481025095e+00 3.56 -4.156206904e+00 -5.091354597e+00 -5.414965500e+00 3.58 -4.080423156e+00 -5.016088300e+00 -5.347272477e+00 3.60 -4.001627486e+00 -4.939830058e+00 -5.278302745e+00 3.62 -3.920244995e+00 -4.862981118e+00 -5.208531035e+00 3.64 -3.836758597e+00 -4.785846162e+00 -5.138499299e+00 3.66 -3.751688587e+00 -4.708698906e+00 -5.068651345e+00 3.68 -3.665551976e+00 -4.631793369e+00 -4.999307981e+00 3.70 -3.578807632e+00 -4.555363499e+00 -4.930682024e+00 3.72 -3.491831431e+00 -4.479614623e+00 -4.862892691e+00 3.74 -3.404973088e+00 -4.404716942e+00 -4.795978876e+00 3.76 -3.318571276e+00 -4.330804197e+00 -4.729910923e+00 3.78 -3.232947037e+00 -4.257973488e+00 -4.664606370e+00 3.80 -3.148397186e+00 -4.186286034e+00 -4.599964847e+00 3.82 -3.065188020e+00 -4.115768844e+00 -4.535892001e+00 3.84 -2.983549485e+00 -4.046417208e+00 -4.472311136e+00 3.86 -2.903669970e+00 -3.978197956e+00 -4.409171337e+00 3.88 -2.825691898e+00 -3.911053368e+00 -4.346451735e+00 3.90 -2.749708296e+00 -3.844905633e+00 -4.284161252e+00 3.92 -2.675760564e+00 -3.779661731e+00 -4.222333110e+00 3.94 -2.603837632e+00 -3.715218591e+00 -4.161013362e+00 3.96 -2.533876747e+00 -3.651468378e+00 -4.100242660e+00 3.98 -2.465766108e+00 -3.588303717e+00 -4.040030413e+00 4.00 -2.399349625e+00 -3.525622688e+00 -3.980322773e+00 4.02 -2.334434027e+00 -3.463333372e+00 -3.921009302e+00 4.04 -2.270798626e+00 -3.401357732e+00 -3.861972530e+00 4.06 -2.208207993e+00 -3.339634601e+00 -3.803098128e+00 4.08 -2.146427866e+00 -3.278121512e+00 -3.744276226e+00 4.10 -2.085244586e+00 -3.216795122e+00 -3.685402575e+00 4.12 -2.024488379e+00 -3.155649934e+00 -3.626379557e+00 4.14 -1.964060828e+00 -3.094695024e+00 -3.567117128e+00 4.16 -1.903966880e+00 -3.033948466e+00 -3.507533729e+00 4.18 -1.844347349e+00 -2.973429116e+00 -3.447557209e+00 4.20 -1.785425377e+00 -2.913145425e+00 -3.387125834e+00 4.22 -1.727385816e+00 -2.853080908e+00 -3.326189423e+00 4.24 -1.670362902e+00 -2.793176785e+00 -3.264710664e+00 4.26 -1.614449030e+00 -2.733335200e+00 -3.202666559e+00 4.28 -1.559702621e+00 -2.673452426e+00 -3.140047822e+00 4.30 -1.506155114e+00 -2.613430134e+00 -3.076856584e+00 4.32 -1.453817118e+00 -2.553180971e+00 -3.013105911e+00 4.34 -1.402683785e+00 -2.492635179e+00 -2.948819570e+00 4.36 -1.352739460e+00 -2.431748373e+00 -2.884031731e+00 4.38 -1.303961624e+00 -2.370510581e+00 -2.818786598e+00 4.40 -1.256324220e+00 -2.308956678e+00 -2.753137971e+00 4.42 -1.209800372e+00 -2.247178332e+00 -2.687148759e+00 4.44 -1.164364565e+00 -2.185329539e+00 -2.620890416e+00 4.46 -1.119994315e+00 -2.123583213e+00 -2.554442334e+00 4.48 -1.076671388e+00 -2.062097626e+00 -2.487891171e+00 4.50 -1.034382595e+00 -2.001016560e+00 -2.421330114e+00 4.52 -9.931202486e-01 -1.940471090e+00 -2.354858087e+00 4.54 -9.528822015e-01 -1.880580967e+00 -2.288578889e+00 4.56 -9.136717265e-01 -1.821455653e+00 -2.222600266e+00 4.58 -8.754970554e-01 -1.763195024e+00 -2.157032903e+00 4.60 -8.383706904e-01 -1.705889791e+00 -2.091989341e+00 4.62 -8.023086334e-01 -1.649621672e+00 -2.027582799e+00 4.64 -7.673294217e-01 -1.594463349e+00 -1.963925907e+00 4.66 -7.334530562e-01 -1.540478257e+00 -1.901129329e+00 4.68 -7.007000692e-01 -1.487720235e+00 -1.839300273e+00 4.70 -6.690903798e-01 -1.436233095e+00 -1.778540872e+00 4.72 -6.386416977e-01 -1.386050137e+00 -1.718946433e+00 4.74 -6.093681557e-01 -1.337193664e+00 -1.660603525e+00 4.76 -5.812840893e-01 -1.289674533e+00 -1.603587910e+00 4.78 -5.543881893e-01 -1.243491799e+00 -1.547962288e+00 4.80 -5.286898264e-01 -1.198632489e+00 -1.493773854e+00 4.82 -5.040605846e-01 -1.155071565e+00 -1.441051626e+00 4.84 -4.807448581e-01 -1.112772108e+00 -1.389803562e+00 4.86 -4.589922865e-01 -1.071685788e+00 -1.340013408e+00 4.88 -4.386500543e-01 -1.031753690e+00 -1.291637291e+00 4.90 -4.189761691e-01 -9.929074776e-01 -1.244601069e+00 4.92 -3.996292897e-01 -9.550710689e-01 -1.198807574e+00 4.94 -3.805522666e-01 -9.181627311e-01 -1.154147137e+00 4.96 -3.619379525e-01 -8.820977946e-01 -1.110502509e+00 4.98 -3.442453200e-01 -8.467919540e-01 -1.067754121e+00 5.00 -3.277225270e-01 -8.121652363e-01 -1.025786383e+00 5.02 -3.124462863e-01 -7.781467097e-01 -9.844950597e-01 5.04 -2.983919230e-01 -7.446799969e-01 -9.437958612e-01 5.06 -2.854805863e-01 -7.117296379e-01 -9.036342623e-01 5.08 -2.736107058e-01 -6.792883759e-01 -8.639967323e-01 5.10 -2.626793614e-01 -6.473854190e-01 -8.249233473e-01 5.12 -2.525937224e-01 -6.160926766e-01 -7.865170270e-01 5.14 -2.432669614e-01 -5.854980305e-01 -7.489034377e-01 5.16 -2.346128241e-01 -5.556737965e-01 -7.121846011e-01 5.18 -2.265390218e-01 -5.266774377e-01 -6.764377197e-01 5.20 -2.189614668e-01 -4.985529873e-01 -6.417184313e-01 5.22 -2.117861665e-01 -4.713324935e-01 -6.080637187e-01 5.24 -2.049408725e-01 -4.450396430e-01 -5.754944205e-01 5.26 -1.983227658e-01 -4.196843053e-01 -5.440185550e-01 5.28 -1.918827517e-01 -3.952689723e-01 -5.136330140e-01 5.30 -1.854550635e-01 -3.717902470e-01 -4.843236010e-01 5.32 -1.788417142e-01 -3.491394286e-01 -4.560742614e-01 5.34 -1.724822639e-01 -3.274526457e-01 -4.288520248e-01 5.36 -1.666753076e-01 -3.068510017e-01 -4.026407092e-01 5.38 -1.617183014e-01 -2.874425230e-01 -3.773188045e-01 5.40 -1.566061378e-01 -2.689273599e-01 -3.529309047e-01 5.42 -1.503933904e-01 -2.508866546e-01 -3.296606621e-01 5.44 -1.426589044e-01 -2.331480093e-01 -3.076452989e-01 5.46 -1.333372143e-01 -2.153967208e-01 -2.865131532e-01 5.48 -1.225387107e-01 -1.980953394e-01 -2.657567610e-01 5.50 -1.109202068e-01 -1.819831219e-01 -2.451455897e-01 5.52 -9.925286487e-02 -1.670654702e-01 -2.246510213e-01 5.54 -8.802215208e-02 -1.522663058e-01 -2.039994208e-01 5.56 -7.751268501e-02 -1.373288368e-01 -1.847102176e-01 5.58 -6.787183286e-02 -1.219089824e-01 -1.680095729e-01 5.60 -5.915524717e-02 -1.054653532e-01 -1.517706793e-01 5.62 -5.135829029e-02 -8.868263653e-02 -1.337565618e-01 5.64 -4.443658108e-02 -7.224987088e-02 -1.135783804e-01 5.66 -3.832012397e-02 -5.702661201e-02 -9.223612847e-02 5.68 -3.292955810e-02 -4.359766807e-02 -7.193596760e-02 5.70 -2.818631437e-02 -3.212027877e-02 -5.385270777e-02 5.72 -2.401625281e-02 -2.251634093e-02 -3.836719731e-02 5.74 -2.035124809e-02 -1.459359124e-02 -2.543378769e-02 5.76 -1.712953924e-02 -8.117881682e-03 -1.480383557e-02 5.78 -1.429533218e-02 -2.853413993e-03 -6.154305025e-03 5.80 -1.179799257e-02 1.417136484e-03 8.437650221e-04 5.82 -9.591053404e-03 4.884429976e-03 6.493023987e-03 5.84 -7.631613466e-03 7.710813918e-03 1.105795695e-02 5.86 -5.881545717e-03 1.003183742e-02 1.476338148e-02 5.88 -4.308046612e-03 1.195895111e-02 1.779731267e-02 5.90 -2.883353454e-03 1.358235120e-02 2.031492615e-02 5.92 -1.584528036e-03 1.497351813e-02 2.244206735e-02 5.94 -3.933232114e-04 1.618734486e-02 2.427776801e-02 5.96 7.038862544e-04 1.726392824e-02 2.589576546e-02 5.98 1.716126757e-03 1.823016700e-02 2.734525050e-02 6.00 2.647818424e-03 1.910074795e-02 2.865112192e-02