# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--LAMMPS--ipr1 # composition = FeH # 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 2022-05-24 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 8.242533449e+02 8.242533449e+02 nan nan 0.76 nan nan nan nan 7.270590048e+02 7.270590048e+02 nan nan 0.78 nan nan nan nan 6.407703574e+02 6.407703574e+02 nan nan 0.80 nan nan nan nan 5.640177919e+02 5.640177919e+02 nan nan 0.82 nan nan nan nan 4.954816315e+02 4.954816315e+02 nan nan 0.84 nan nan nan nan 4.339961899e+02 4.339961899e+02 nan nan 0.86 7.919049856e+02 7.919049856e+02 nan nan 3.785818772e+02 3.785818772e+02 nan nan 0.88 7.093673966e+02 7.093673966e+02 nan nan 3.284967177e+02 3.284967177e+02 nan nan 0.90 6.348288581e+02 6.348288581e+02 nan nan 2.831979530e+02 2.831979530e+02 nan nan 0.92 5.674421739e+02 5.674421739e+02 nan nan 2.421597198e+02 2.421597198e+02 nan nan 0.94 5.063817392e+02 5.063817392e+02 nan nan 2.049384119e+02 2.049384119e+02 nan nan 0.96 4.508673133e+02 4.508673133e+02 7.192705544e+02 7.192705544e+02 1.711409182e+02 1.711409182e+02 7.917825285e+02 7.917825285e+02 0.98 4.002377363e+02 4.002377363e+02 6.495559583e+02 6.495559583e+02 1.404044375e+02 1.404044375e+02 7.180529906e+02 7.180529906e+02 1.00 3.539080245e+02 3.539080245e+02 5.856842579e+02 5.856842579e+02 1.124140408e+02 1.124140408e+02 6.505469660e+02 6.505469660e+02 1.02 3.114679604e+02 3.114679604e+02 5.271408164e+02 5.271408164e+02 8.697642505e+01 8.697642505e+01 5.886539902e+02 5.886539902e+02 1.04 2.725695277e+02 2.725695277e+02 4.734579616e+02 4.734579616e+02 6.669281397e+01 6.669281397e+01 5.318531496e+02 5.318531496e+02 1.06 2.368748831e+02 2.368748831e+02 4.242148667e+02 4.242148667e+02 5.174947110e+01 5.174947110e+01 4.796950291e+02 4.796950291e+02 1.08 2.041139121e+02 2.041139121e+02 3.790634678e+02 3.790634678e+02 4.066065721e+01 4.066065721e+01 4.318204917e+02 4.318204917e+02 1.10 1.740449249e+02 1.740449249e+02 3.376609363e+02 3.376609363e+02 3.235472702e+01 3.235472702e+01 3.878986202e+02 3.878986202e+02 1.12 1.464298425e+02 1.464298425e+02 2.996761117e+02 2.996761117e+02 2.605631342e+01 2.605631342e+01 3.475940667e+02 3.475940667e+02 1.14 1.210300654e+02 1.210300654e+02 2.648030128e+02 2.648030128e+02 2.120685940e+01 2.120685940e+01 3.105725561e+02 3.105725561e+02 1.16 9.765692750e+01 9.765692750e+01 2.327435467e+02 2.327435467e+02 1.740282299e+01 1.740282299e+01 2.765225609e+02 2.765225609e+02 1.18 7.636425406e+01 7.636425406e+01 2.032277701e+02 2.032277701e+02 1.434884027e+01 1.434884027e+01 2.451577728e+02 2.451577728e+02 1.20 5.941508914e+01 5.941508914e+01 1.760239778e+02 1.760239778e+02 1.184182514e+01 1.184182514e+01 2.162230109e+02 2.162230109e+02 1.22 4.647605704e+01 4.647605704e+01 1.509205931e+02 1.509205931e+02 9.753061039e+00 9.753061039e+00 1.894863183e+02 1.894863183e+02 1.24 3.656447955e+01 3.656447955e+01 1.277529501e+02 1.277529501e+02 7.993137653e+00 7.993137653e+00 1.647605953e+02 1.647605953e+02 1.26 2.894114573e+01 2.894114573e+01 1.063822366e+02 1.063822366e+02 6.495391603e+00 6.495391603e+00 1.418957865e+02 1.418957865e+02 1.28 2.304585602e+01 2.304585602e+01 8.664967316e+01 8.664967316e+01 5.187943996e+00 5.187943996e+00 1.207579561e+02 1.207579561e+02 1.30 1.845330340e+01 1.845330340e+01 6.943375517e+01 6.943375517e+01 4.038641116e+00 4.038641116e+00 1.012147548e+02 1.012147548e+02 1.32 1.484182480e+01 1.484182480e+01 5.586410496e+01 5.586410496e+01 3.036099782e+00 3.036099782e+00 8.316845652e+01 8.316845652e+01 1.34 1.196256548e+01 1.196256548e+01 4.513912222e+01 4.513912222e+01 2.169024576e+00 2.169024576e+00 6.796387567e+01 6.796387567e+01 1.36 9.622974273e+00 9.622974273e+00 3.661797029e+01 3.661797029e+01 1.424884360e+00 1.424884360e+00 5.576952661e+01 5.576952661e+01 1.38 7.694177811e+00 7.694177811e+00 2.980319904e+01 2.980319904e+01 7.844428806e-01 7.844428806e-01 4.593084932e+01 4.593084932e+01 1.40 6.085020115e+00 6.085020115e+00 2.430807151e+01 2.430807151e+01 2.245952158e-01 2.245952158e-01 3.794534428e+01 3.794534428e+01 1.42 4.728928319e+00 4.728928319e+00 1.983681485e+01 1.983681485e+01 -2.750814177e-01 -2.750814177e-01 3.141669513e+01 3.141669513e+01 1.44 3.578706745e+00 3.578706745e+00 1.617262350e+01 1.617262350e+01 -7.248285388e-01 -7.248285388e-01 2.604978360e+01 2.604978360e+01 1.46 2.593923618e+00 2.593923618e+00 1.314899607e+01 1.314899607e+01 -1.126984633e+00 -1.126984633e+00 2.162133254e+01 2.162133254e+01 1.48 1.729372512e+00 1.729372512e+00 1.063854513e+01 1.063854513e+01 -1.482390404e+00 -1.482390404e+00 1.795101396e+01 1.795101396e+01 1.50 9.712140274e-01 9.712140274e-01 8.546997085e+00 8.546997085e+00 -1.793501340e+00 -1.793501340e+00 1.489462238e+01 1.489462238e+01 1.52 3.132416160e-01 3.132416160e-01 6.801020862e+00 6.801020862e+00 -2.063234321e+00 -2.063234321e+00 1.233929864e+01 1.233929864e+01 1.54 -2.508052481e-01 -2.508052481e-01 5.340950922e+00 5.340950922e+00 -2.294046643e+00 -2.294046643e+00 1.018906007e+01 1.018906007e+01 1.56 -7.280099001e-01 -7.280099001e-01 4.116941951e+00 4.116941951e+00 -2.489076109e+00 -2.489076109e+00 8.369722550e+00 8.369722550e+00 1.58 -1.127263825e+00 -1.127263825e+00 3.086893485e+00 3.086893485e+00 -2.652246425e+00 -2.652246425e+00 6.822036425e+00 6.822036425e+00 1.60 -1.462337247e+00 -1.462337247e+00 2.215328779e+00 2.215328779e+00 -2.787564976e+00 -2.787564976e+00 5.500254327e+00 5.500254327e+00 1.62 -1.747026497e+00 -1.747026497e+00 1.473015712e+00 1.473015712e+00 -2.898080442e+00 -2.898080442e+00 4.368290384e+00 4.368290384e+00 1.64 -1.993352212e+00 -1.993352212e+00 8.364292925e-01 8.364292925e-01 -2.985702334e+00 -2.985702334e+00 3.396739040e+00 3.396739040e+00 1.66 -2.208188103e+00 -2.208188103e+00 2.869239841e-01 2.869239841e-01 -3.052128247e+00 -3.052128247e+00 2.560292155e+00 2.560292155e+00 1.68 -2.394333431e+00 -2.394333431e+00 -1.885659451e-01 -1.885659451e-01 -3.098945125e+00 -3.098945125e+00 1.837973079e+00 1.837973079e+00 1.70 -2.553531856e+00 -2.553531856e+00 -5.998743173e-01 -5.998743173e-01 -3.128101991e+00 -3.128101991e+00 1.212813033e+00 1.212813033e+00 1.72 -2.687866907e+00 -2.687866907e+00 -9.552807003e-01 -9.552807003e-01 -3.141629581e+00 -3.141629581e+00 6.709467702e-01 6.709467702e-01 1.74 -2.800240376e+00 -2.800240376e+00 -1.261696761e+00 -1.261696761e+00 -3.141375458e+00 -3.141375458e+00 2.009785584e-01 2.009785584e-01 1.76 -2.893130160e+00 -2.893130160e+00 -1.525203026e+00 -1.525203026e+00 -3.128871536e+00 -3.128871536e+00 -2.070429243e-01 -2.070429243e-01 1.78 -2.969037520e+00 -2.969037520e+00 -1.751961110e+00 -1.751961110e+00 -3.105604188e+00 -3.105604188e+00 -5.623640568e-01 -5.623640568e-01 1.80 -3.031150586e+00 -3.031150586e+00 -1.953612268e+00 -1.953612268e+00 -3.073074304e+00 -3.073074304e+00 -8.737848337e-01 -8.737848337e-01 1.82 -3.082771239e+00 -3.082771239e+00 -2.134772564e+00 -2.134772564e+00 -3.032504666e+00 -3.032504666e+00 -1.148586429e+00 -1.148586429e+00 1.84 -3.125543940e+00 -3.125543940e+00 -2.294345928e+00 -2.294345928e+00 -2.983879161e+00 -2.983879161e+00 -1.390897830e+00 -1.390897830e+00 1.86 -3.160097927e+00 -3.160097927e+00 -2.430950300e+00 -2.430950300e+00 -2.927114553e+00 -2.927114553e+00 -1.603318803e+00 -1.603318803e+00 1.88 -3.185854311e+00 -3.185854311e+00 -2.544369965e+00 -2.544369965e+00 -2.862933613e+00 -2.862933613e+00 -1.788164800e+00 -1.788164800e+00 1.90 -3.202217140e+00 -3.202217140e+00 -2.634869939e+00 -2.634869939e+00 -2.792187146e+00 -2.792187146e+00 -1.947821286e+00 -1.947821286e+00 1.92 -3.208765305e+00 -3.208765305e+00 -2.703136131e+00 -2.703136131e+00 -2.715837193e+00 -2.715837193e+00 -2.084544284e+00 -2.084544284e+00 1.94 -3.205786885e+00 -3.205786885e+00 -2.752144588e+00 -2.752144588e+00 -2.635234689e+00 -2.635234689e+00 -2.200914133e+00 -2.200914133e+00 1.96 -3.193939704e+00 -3.193939704e+00 -2.785813723e+00 -2.785813723e+00 -2.551815673e+00 -2.551815673e+00 -2.299040338e+00 -2.299040338e+00 1.98 -3.173915023e+00 -3.173915023e+00 -2.808024587e+00 -2.808024587e+00 -2.467010290e+00 -2.467010290e+00 -2.380642109e+00 -2.380642109e+00 2.00 -3.146370116e+00 -3.146370116e+00 -2.822489933e+00 -2.822489933e+00 -2.382241583e+00 -2.382241583e+00 -2.450587445e+00 -2.450587445e+00 2.02 -3.111746956e+00 -3.111746956e+00 -2.831925619e+00 -2.831925619e+00 -2.298928392e+00 -2.298928392e+00 -2.510637449e+00 -2.510637449e+00 2.04 -3.070427185e+00 -3.070427185e+00 -2.837655329e+00 -2.837655329e+00 -2.218229879e+00 -2.218229879e+00 -2.560858465e+00 -2.560858465e+00 2.06 -3.022782110e+00 -3.022782110e+00 -2.839758855e+00 -2.839758855e+00 -2.140209705e+00 -2.140209705e+00 -2.601318355e+00 -2.601318355e+00 2.08 -2.969171636e+00 -2.969171636e+00 -2.838053588e+00 -2.838053588e+00 -2.064661491e+00 -2.064661491e+00 -2.632272402e+00 -2.632272402e+00 2.10 -2.909943029e+00 -2.909943029e+00 -2.832536828e+00 -2.832536828e+00 -1.991391958e+00 -1.991391958e+00 -2.654035982e+00 -2.654035982e+00 2.12 -2.845374616e+00 -2.845374616e+00 -2.823620758e+00 -2.823620758e+00 -1.920249680e+00 -1.920249680e+00 -2.666842203e+00 -2.666842203e+00 2.14 -2.775648819e+00 -2.775648819e+00 -2.811550363e+00 -2.811550363e+00 -1.850992126e+00 -1.850992126e+00 -2.670840349e+00 -2.670840349e+00 2.16 -2.701454570e+00 -2.701454570e+00 -2.796417996e+00 -2.796417996e+00 -1.783321838e+00 -1.783321838e+00 -2.666897094e+00 -2.666897094e+00 2.18 -2.623638087e+00 -2.623638087e+00 -2.778160592e+00 -2.778160592e+00 -1.716922158e+00 -1.716922158e+00 -2.656097608e+00 -2.656097608e+00 2.20 -2.543048616e+00 -2.543048616e+00 -2.756801804e+00 -2.756801804e+00 -1.651473309e+00 -1.651473309e+00 -2.639803198e+00 -2.639803198e+00 2.22 -2.460534041e+00 -2.460534041e+00 -2.732441027e+00 -2.732441027e+00 -1.586656150e+00 -1.586656150e+00 -2.619452711e+00 -2.619452711e+00 2.24 -2.376937881e+00 -2.376937881e+00 -2.705177344e+00 -2.705177344e+00 -1.522153500e+00 -1.522153500e+00 -2.596236555e+00 -2.596236555e+00 2.26 -2.293099609e+00 -2.293099609e+00 -2.675098007e+00 -2.675098007e+00 -1.457649308e+00 -1.457649308e+00 -2.570757765e+00 -2.570757765e+00 2.28 -2.209854283e+00 -2.209854283e+00 -2.642119723e+00 -2.642119723e+00 -1.392871247e+00 -1.392871247e+00 -2.543289488e+00 -2.543289488e+00 2.30 -2.128030038e+00 -2.128030038e+00 -2.606299394e+00 -2.606299394e+00 -1.327939250e+00 -1.327939250e+00 -2.513920633e+00 -2.513920633e+00 2.32 -2.048446332e+00 -2.048446332e+00 -2.567886205e+00 -2.567886205e+00 -1.263194085e+00 -1.263194085e+00 -2.482697889e+00 -2.482697889e+00 2.34 -1.971902060e+00 -1.971902060e+00 -2.527123322e+00 -2.527123322e+00 -1.198990173e+00 -1.198990173e+00 -2.449717063e+00 -2.449717063e+00 2.36 -1.898767351e+00 -1.898767351e+00 -2.484235472e+00 -2.484235472e+00 -1.135677279e+00 -1.135677279e+00 -2.415201817e+00 -2.415201817e+00 2.38 -1.828793242e+00 -1.828793242e+00 -2.439478641e+00 -2.439478641e+00 -1.073616797e+00 -1.073616797e+00 -2.379396246e+00 -2.379396246e+00 2.40 -1.761684257e+00 -1.761684257e+00 -2.393125616e+00 -2.393125616e+00 -1.013208670e+00 -1.013208670e+00 -2.342557561e+00 -2.342557561e+00 2.42 -1.697148694e+00 -1.697148694e+00 -2.345437795e+00 -2.345437795e+00 -9.549098322e-01 -9.549098322e-01 -2.304936821e+00 -2.304936821e+00 2.44 -1.634938300e+00 -1.634938300e+00 -2.296652656e+00 -2.296652656e+00 -8.992592091e-01 -8.992592091e-01 -2.266831974e+00 -2.266831974e+00 2.46 -1.574823234e+00 -1.574823234e+00 -2.246938520e+00 -2.246938520e+00 -8.469675060e-01 -8.469675060e-01 -2.228501029e+00 -2.228501029e+00 2.48 -1.516570745e+00 -1.516570745e+00 -2.196424367e+00 -2.196424367e+00 -7.985429154e-01 -7.985429154e-01 -2.190100867e+00 -2.190100867e+00 2.50 -1.459944818e+00 -1.459944818e+00 -2.145225403e+00 -2.145225403e+00 -7.542688617e-01 -7.542688617e-01 -2.151721341e+00 -2.151721341e+00 2.52 -1.404706479e+00 -1.404706479e+00 -2.093442445e+00 -2.093442445e+00 -7.163646854e-01 -7.163646854e-01 -2.113423645e+00 -2.113423645e+00 2.54 -1.350614174e+00 -1.350614174e+00 -2.041161068e+00 -2.041161068e+00 -6.840273302e-01 -6.840273302e-01 -2.075154624e+00 -2.075154624e+00 2.56 -1.297424208e+00 -1.297424208e+00 -1.988450671e+00 -1.988450671e+00 -6.555451842e-01 -6.555451842e-01 -2.036887702e+00 -2.036887702e+00 2.58 -1.244891282e+00 -1.244891282e+00 -1.935362345e+00 -1.935362345e+00 -6.293084493e-01 -6.293084493e-01 -1.998619418e+00 -1.998619418e+00 2.60 -1.192769133e+00 -1.192769133e+00 -1.881893993e+00 -1.881893993e+00 -6.044117730e-01 -6.044117730e-01 -1.960340031e+00 -1.960340031e+00 2.62 -1.140811932e+00 -1.140811932e+00 -1.828042207e+00 -1.828042207e+00 -5.807520197e-01 -5.807520197e-01 -1.922031541e+00 -1.922031541e+00 2.64 -1.088893911e+00 -1.088893911e+00 -1.773945268e+00 -1.773945268e+00 -5.582731922e-01 -5.582731922e-01 -1.883681181e+00 -1.883681181e+00 2.66 -1.037154504e+00 -1.037154504e+00 -1.719762307e+00 -1.719762307e+00 -5.369168390e-01 -5.369168390e-01 -1.845274507e+00 -1.845274507e+00 2.68 -9.857729812e-01 -9.857729812e-01 -1.665648430e+00 -1.665648430e+00 -5.166222069e-01 -5.166222069e-01 -1.806791553e+00 -1.806791553e+00 2.70 -9.349342797e-01 -9.349342797e-01 -1.611754886e+00 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