# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Pascuet-M-I-Fernandez-J-R--Al-U # implementation = 2015--Pascuet-M-I--Al-U--LAMMPS--ipr2 # composition = Al3U # 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 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 1.206842853e+03 nan nan 0.92 1.121667580e+03 nan nan 0.94 1.043826156e+03 nan nan 0.96 9.723776726e+02 nan nan 0.98 9.065525996e+02 1.151876685e+03 nan 1.00 8.457177985e+02 1.077368747e+03 nan 1.02 7.893486297e+02 1.008460567e+03 1.564937162e+03 1.04 7.370498493e+02 9.447120843e+02 1.457343163e+03 1.06 6.886833405e+02 8.862630783e+02 1.358944611e+03 1.08 6.438686298e+02 8.325254358e+02 1.268799346e+03 1.10 6.022403227e+02 7.828883575e+02 1.185917887e+03 1.12 5.634914671e+02 7.368483750e+02 1.109464141e+03 1.14 5.273619748e+02 6.939894681e+02 1.038729830e+03 1.16 4.936293290e+02 6.539667080e+02 9.731130763e+02 1.18 4.621012714e+02 6.164928738e+02 9.121005661e+02 1.20 4.326099866e+02 5.813274419e+02 8.552526935e+02 1.22 4.050074660e+02 5.478773210e+02 8.021912236e+02 1.24 3.791619863e+02 5.148760159e+02 7.525890337e+02 1.26 3.541742993e+02 4.827084017e+02 7.061615419e+02 1.28 3.279020325e+02 4.517462970e+02 6.626596474e+02 1.30 3.012414698e+02 4.222295250e+02 6.218638989e+02 1.32 2.750224318e+02 3.942980767e+02 5.835796704e+02 1.34 2.498167929e+02 3.680174973e+02 5.476331836e+02 1.36 2.259985887e+02 3.433988063e+02 5.138682290e+02 1.38 2.037919668e+02 3.204140222e+02 4.821434661e+02 1.40 1.833092124e+02 2.989212256e+02 4.521997633e+02 1.42 1.645806913e+02 2.775775029e+02 4.220139612e+02 1.44 1.475782625e+02 2.563809637e+02 3.916000285e+02 1.46 1.322334346e+02 2.357645585e+02 3.616407622e+02 1.48 1.184513055e+02 2.160280468e+02 3.326289925e+02 1.50 1.061211350e+02 1.973676418e+02 3.049071029e+02 1.52 9.512422125e+01 1.798999362e+02 2.786993724e+02 1.54 8.533963679e+01 1.636811377e+02 2.541383619e+02 1.56 7.664845780e+01 1.487224258e+02 2.312863076e+02 1.58 6.893664105e+01 1.350021426e+02 2.101523870e+02 1.60 6.209689043e+01 1.224754118e+02 1.907065925e+02 1.62 5.602977768e+01 1.110816500e+02 1.728908367e+02 1.64 5.064429819e+01 1.007503851e+02 1.566276748e+02 1.66 4.585801430e+01 9.140571056e+01 1.418270676e+02 1.68 4.159690762e+01 8.296963419e+01 1.283917005e+02 1.70 3.779502829e+01 7.536455450e+01 1.162210674e+02 1.72 3.439401109e+01 6.851504153e+01 1.052145408e+02 1.74 3.134251389e+01 6.234907263e+01 9.527362995e+01 1.76 2.859568146e+01 5.679884351e+01 8.630359134e+01 1.78 2.611452829e+01 5.180125133e+01 7.821452684e+01 1.80 2.386524225e+01 4.729812972e+01 7.092208179e+01 1.82 2.181860609e+01 4.323629706e+01 6.434783167e+01 1.84 1.994945939e+01 3.956746932e+01 5.841943261e+01 1.86 1.823619919e+01 3.624807866e+01 5.307055387e+01 1.88 1.666031066e+01 3.323902629e+01 4.824067410e+01 1.90 1.520594281e+01 3.050538835e+01 4.387493659e+01 1.92 1.385954033e+01 2.801610271e+01 3.992385239e+01 1.94 1.260951866e+01 2.574364756e+01 3.634294811e+01 1.96 1.144597855e+01 2.366372215e+01 3.309239499e+01 1.98 1.036045689e+01 2.175493382e+01 3.013663120e+01 2.00 9.345710658e+00 1.999849454e+01 2.744398878e+01 2.02 8.395530471e+00 1.837793987e+01 2.498633278e+01 2.04 7.504580677e+00 1.687886997e+01 2.273871656e+01 2.06 6.668262799e+00 1.548871188e+01 2.067905800e+01 2.08 5.882599489e+00 1.419650289e+01 1.878783805e+01 2.10 5.144136315e+00 1.299269430e+01 1.704782230e+01 2.12 4.449859000e+00 1.186897521e+01 1.544380657e+01 2.14 3.797123906e+00 1.081811498e+01 1.396241376e+01 2.16 3.183599846e+00 9.833822961e+00 1.259197468e+01 2.18 2.607219510e+00 8.910622312e+00 1.132222728e+01 2.20 2.066139004e+00 8.043718286e+00 1.014411157e+01 2.22 1.558704180e+00 7.228887054e+00 9.049623698e+00 2.24 1.083422457e+00 6.462399102e+00 8.031686457e+00 2.26 6.389229019e-01 5.740953761e+00 7.084034757e+00 2.28 2.238898146e-01 5.061620796e+00 6.201112902e+00 2.30 -1.629583200e-01 4.421785369e+00 5.377978099e+00 2.32 -5.228687580e-01 3.819102509e+00 4.610219313e+00 2.34 -8.570535866e-01 3.251459937e+00 3.893889661e+00 2.36 -1.166728070e+00 2.716946250e+00 3.225447789e+00 2.38 -1.453178783e+00 2.213823746e+00 2.601707078e+00 2.40 -1.717648458e+00 1.740505302e+00 2.019791739e+00 2.42 -1.961314260e+00 1.295534706e+00 1.477098843e+00 2.44 -2.185291455e+00 8.775699835e-01 9.712655505e-01 2.46 -2.390636848e+00 4.853692791e-01 5.001408102e-01 2.48 -2.578352038e+00 1.177789003e-01 6.176091089e-02 2.50 -2.749386477e+00 -2.262766506e-01 -3.456716809e-01 2.52 -2.904640374e+00 -5.478075187e-01 -7.238137040e-01 2.54 -3.044967441e+00 -8.477865384e-01 -1.074227219e+00 2.56 -3.171177517e+00 -1.127160865e+00 -1.398401314e+00 2.58 -3.284020165e+00 -1.386851611e+00 -1.697755683e+00 2.60 -3.384120030e+00 -1.627753368e+00 -1.973643533e+00 2.62 -3.472056712e+00 -1.850733454e+00 -2.227354403e+00 2.64 -3.548395998e+00 -2.056632047e+00 -2.460116861e+00 2.66 -3.613689517e+00 -2.246262080e+00 -2.673101102e+00 2.68 -3.668474520e+00 -2.420409022e+00 -2.867421454e+00 2.70 -3.713273788e+00 -2.579831070e+00 -3.044138778e+00 2.72 -3.748595652e+00 -2.725259352e+00 -3.204262780e+00 2.74 -3.775419722e+00 -2.857398202e+00 -3.348754232e+00 2.76 -3.798226961e+00 -2.976925519e+00 -3.478527105e+00 2.78 -3.812480890e+00 -3.084493187e+00 -3.594450618e+00 2.80 -3.814639078e+00 -3.180727546e+00 -3.697351208e+00 2.82 -3.809640242e+00 -3.266229923e+00 -3.788014415e+00 2.84 -3.797894895e+00 -3.341577193e+00 -3.867188708e+00 2.86 -3.779279065e+00 -3.407322380e+00 -3.935697948e+00 2.88 -3.754478866e+00 -3.463995292e+00 -3.994496341e+00 2.90 -3.726663922e+00 -3.512103175e+00 -4.043417958e+00 2.92 -3.693909418e+00 -3.552131388e+00 -4.083361572e+00 2.94 -3.656335037e+00 -3.584544094e+00 -4.115018588e+00 2.96 -3.614307557e+00 -3.609784966e+00 -4.138935168e+00 2.98 -3.568179327e+00 -3.628277892e+00 -4.155629184e+00 3.00 -3.518288537e+00 -3.640427696e+00 -4.165591508e+00 3.02 -3.464959416e+00 -3.646616679e+00 -4.169287263e+00 3.04 -3.408502341e+00 -3.647190684e+00 -4.167157009e+00 3.06 -3.349213872e+00 -3.642574255e+00 -4.159617884e+00 3.08 -3.287376727e+00 -3.633131477e+00 -4.147064697e+00 3.10 -3.223259711e+00 -3.619105293e+00 -4.129870973e+00 3.12 -3.157117617e+00 -3.600800786e+00 -4.108389957e+00 3.14 -3.089191123e+00 -3.578509188e+00 -4.082955569e+00 3.16 -3.019706707e+00 -3.552508245e+00 -4.053883321e+00 3.18 -2.948876598e+00 -3.523062856e+00 -4.021471198e+00 3.20 -2.876898791e+00 -3.490425697e+00 -3.986000493e+00 3.22 -2.803957136e+00 -3.454837826e+00 -3.947736614e+00 3.24 -2.730221518e+00 -3.416529255e+00 -3.906929850e+00 3.26 -2.655848139e+00 -3.375719509e+00 -3.863816104e+00 3.28 -2.580979894e+00 -3.332618147e+00 -3.818617596e+00 3.30 -2.505746849e+00 -3.287425256e+00 -3.771543536e+00 3.32 -2.430266809e+00 -3.240331916e+00 -3.722790761e+00 3.34 -2.354645958e+00 -3.191520621e+00 -3.672544351e+00 3.36 -2.278979559e+00 -3.141165676e+00 -3.620978213e+00 3.38 -2.203352698e+00 -3.089433543e+00 -3.568255640e+00 3.40 -2.127841047e+00 -3.036483159e+00 -3.514529844e+00 3.42 -2.052511636e+00 -2.982466199e+00 -3.459944467e+00 3.44 -1.977423606e+00 -2.927527317e+00 -3.404634069e+00 3.46 -1.902628941e+00 -2.871804328e+00 -3.348724588e+00 3.48 -1.828173162e+00 -2.815428369e+00 -3.292275209e+00 3.50 -1.754095971e+00 -2.758524010e+00 -3.234367701e+00 3.52 -1.680431849e+00 -2.701209344e+00 -3.174525709e+00 3.54 -1.607210591e+00 -2.643596046e+00 -3.118087801e+00 3.56 -1.534457796e+00 -2.585789411e+00 -3.064141691e+00 3.58 -1.462195295e+00 -2.527888376e+00 -3.010069790e+00 3.60 -1.390441533e+00 -2.469985541e+00 -2.955949959e+00 3.62 -1.319211900e+00 -2.412167187e+00 -2.901854658e+00 3.64 -1.248519021e+00 -2.354513302e+00 -2.847851230e+00 3.66 -1.178373010e+00 -2.297097624e+00 -2.794002172e+00 3.68 -1.108781685e+00 -2.239987709e+00 -2.740365402e+00 3.70 -1.039750757e+00 -2.183245025e+00 -2.686994496e+00 3.72 -9.712839970e-01 -2.126925073e+00 -2.633938936e+00 3.74 -9.033833775e-01 -2.071077554e+00 -2.581244325e+00 3.76 -8.360491977e-01 -2.015746561e+00 -2.528952606e+00 3.78 -7.692801959e-01 -1.960970808e+00 -2.477102263e+00 3.80 -7.030736483e-01 -1.906783889e+00 -2.425728515e+00 3.82 -6.374254590e-01 -1.853214566e+00 -2.374863502e+00 3.84 -5.723302420e-01 -1.800287077e+00 -2.324536459e+00 3.86 -5.077813957e-01 -1.748021459e+00 -2.274773880e+00 3.88 -4.437711739e-01 -1.696433878e+00 -2.225599681e+00 3.90 -3.802907508e-01 -1.645536970e+00 -2.177035348e+00 3.92 -3.173302836e-01 -1.595340169e+00 -2.129100080e+00 3.94 -2.548789714e-01 -1.545850032e+00 -2.081810924e+00 3.96 -1.929251118e-01 -1.497070550e+00 -2.035182908e+00 3.98 -1.314561551e-01 -1.449003443e+00 -1.989229160e+00 4.00 -7.045875659e-02 -1.401648431e+00 -1.943961026e+00 4.02 -2.678246150e-02 -1.355003489e+00 -1.899388180e+00 4.04 -2.266829805e-01 -1.309065077e+00 -1.855518729e+00 4.06 -8.318620975e-01 -1.263828345e+00 -1.812359314e+00 4.08 -5.941492046e-01 -1.219287322e+00 -1.769915204e+00 4.10 -5.819980217e-01 -1.175435073e+00 -1.728190382e+00 4.12 -5.578056233e-01 -1.132263847e+00 -1.687187636e+00 4.14 -5.344263173e-01 -1.089765199e+00 -1.646908636e+00 4.16 -5.118426936e-01 -1.047930094e+00 -1.607354009e+00 4.18 -4.900372518e-01 -1.006749003e+00 -1.568523415e+00 4.20 -4.689924344e-01 -9.662119776e-01 -1.530415613e+00 4.22 -4.486906578e-01 -9.263087162e-01 -1.493028526e+00 4.24 -4.291143411e-01 -8.870286199e-01 -1.456359303e+00 4.26 -4.102459330e-01 -8.494384995e-01 -1.420404376e+00 4.28 -3.920679358e-01 -8.358698049e-01 -1.385159516e+00 4.30 -3.745629289e-01 -9.067468693e-01 -1.350619884e+00 4.32 -3.577135896e-01 -1.070183728e+00 -1.316780081e+00 4.34 -3.415027129e-01 -1.094501291e+00 -1.283634192e+00 4.36 -3.259132291e-01 -1.062418028e+00 -1.251175833e+00 4.38 -3.109282207e-01 -1.030626909e+00 -1.219398188e+00 4.40 -2.978896991e-01 -9.991232119e-01 -1.188294053e+00 4.42 -3.115403273e-01 -9.679021569e-01 -1.157855868e+00 4.44 -4.117781586e-01 -9.369588910e-01 -1.128075754e+00 4.46 -5.744721007e-01 -9.062884715e-01 -1.098945544e+00 4.48 -5.793153016e-01 -8.758858556e-01 -1.070456815e+00 4.50 -5.732158093e-01 -8.457458927e-01 -1.042600916e+00 4.52 -5.671416602e-01 -8.158633185e-01 -1.015368997e+00 4.54 -5.610936665e-01 -7.862327525e-01 -9.887520297e-01 4.56 -5.550726326e-01 -7.568486956e-01 -9.627408359e-01 4.58 -5.490793536e-01 -7.277055313e-01 -9.373261079e-01 4.60 -5.431146139e-01 -6.987975263e-01 -9.124984297e-01 4.62 -5.371791867e-01 -6.701188337e-01 -8.882482967e-01 4.64 -5.312738325e-01 -6.416634962e-01 -8.645661341e-01 4.66 -5.253992980e-01 -6.134254503e-01 -8.414423140e-01 4.68 -5.195563158e-01 -5.853985310e-01 -8.188671711e-01 4.70 -5.137456029e-01 -5.575764772e-01 -7.968310184e-01 4.72 -5.079678601e-01 -5.299529369e-01 -7.753241602e-01 4.74 -5.022237715e-01 -5.025214732e-01 -7.543369060e-01 4.76 -4.965140035e-01 -4.752755703e-01 -7.338595816e-01 4.78 -4.908392043e-01 -4.482086393e-01 -7.138825412e-01 4.80 -4.852000034e-01 -4.213140240e-01 -6.943961768e-01 4.82 -4.795970111e-01 -3.945850075e-01 -6.753909287e-01 4.84 -4.740308179e-01 -3.680148176e-01 -6.568572937e-01 4.86 -4.685019942e-01 -3.415966328e-01 -6.387858335e-01 4.88 -4.630110901e-01 -3.153235880e-01 -6.211671822e-01 4.90 -4.575586349e-01 -2.891887801e-01 -6.039920531e-01 4.92 -4.511652321e-01 -2.686817795e-01 -5.879959584e-01 4.94 -4.312974900e-01 -3.237472566e-01 -5.820342798e-01 4.96 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