# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = Al3Zn # 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 3.008711460e+02 nan nan 1.06 2.797780657e+02 nan nan 1.08 2.602772437e+02 nan nan 1.10 2.421901307e+02 nan nan 1.12 2.253652605e+02 2.506873959e+02 nan 1.14 2.096738236e+02 2.356701708e+02 nan 1.16 1.950060394e+02 2.216297980e+02 2.244914281e+02 1.18 1.812682644e+02 2.084588464e+02 2.096974218e+02 1.20 1.683806648e+02 1.960699264e+02 1.959704278e+02 1.22 1.562753050e+02 1.843915057e+02 1.831913224e+02 1.24 1.448945241e+02 1.733645051e+02 1.712611229e+02 1.26 1.341894994e+02 1.629395515e+02 1.600973881e+02 1.28 1.241189275e+02 1.530747821e+02 1.496311918e+02 1.30 1.146477775e+02 1.437341109e+02 1.398045944e+02 1.32 1.057461046e+02 1.348858807e+02 1.305685421e+02 1.34 9.738792684e+01 1.265018344e+02 1.218811320e+02 1.36 8.955018771e+01 1.185563510e+02 1.137061897e+02 1.38 8.221183295e+01 1.110258959e+02 1.060121094e+02 1.40 7.535302455e+01 1.038886437e+02 9.877091679e+01 1.42 6.895451353e+01 9.712423437e+01 9.195751710e+01 1.44 6.299717766e+01 9.071363037e+01 8.554909730e+01 1.46 5.746171908e+01 8.463904199e+01 7.952465567e+01 1.48 5.232850807e+01 7.888389525e+01 7.386463587e+01 1.50 4.757754795e+01 7.343281818e+01 6.855064586e+01 1.52 4.318853495e+01 6.827162587e+01 6.356524558e+01 1.54 3.914098419e+01 6.338728960e+01 5.889178924e+01 1.56 3.541439484e+01 5.876788038e+01 5.451431107e+01 1.58 3.198843249e+01 5.440248234e+01 5.041744480e+01 1.60 2.884311027e+01 5.028107703e+01 4.658636909e+01 1.62 2.595895582e+01 4.639440377e+01 4.300677224e+01 1.64 2.331715632e+01 4.273380479e+01 3.966483042e+01 1.66 2.089967627e+01 3.929106587e+01 3.654719681e+01 1.68 1.868934672e+01 3.605826340e+01 3.364099822e+01 1.70 1.666992777e+01 3.302762784e+01 3.093383595e+01 1.72 1.482614751e+01 3.019143140e+01 2.841378897e+01 1.74 1.314371790e+01 2.754190485e+01 2.606941787e+01 1.76 1.160933212e+01 2.507118533e+01 2.388976843e+01 1.78 1.021064715e+01 2.277129376e+01 2.186437409e+01 1.80 8.936254608e+00 2.063413939e+01 1.998325676e+01 1.82 7.775643036e+00 1.865154663e+01 1.823692565e+01 1.84 6.719153206e+00 1.681529783e+01 1.661637403e+01 1.86 5.757928542e+00 1.511718639e+01 1.511307384e+01 1.88 4.883846959e+00 1.354907510e+01 1.371896814e+01 1.90 4.089453925e+00 1.210295499e+01 1.242646175e+01 1.92 3.367914994e+00 1.077100108e+01 1.122840999e+01 1.94 2.712971535e+00 9.545622428e+00 1.011810595e+01 1.96 2.118898228e+00 8.419504810e+00 9.089266316e+00 1.98 1.580462607e+00 7.385642508e+00 8.136016178e+00 2.00 1.092886795e+00 6.437355659e+00 7.252872875e+00 2.02 6.518088607e-01 5.568305945e+00 6.434729184e+00 2.04 2.532345094e-01 4.772508457e+00 5.676836006e+00 2.06 -1.065003794e-01 4.044336251e+00 4.974784628e+00 2.08 -4.307550911e-01 3.378520972e+00 4.324489166e+00 2.10 -7.226074352e-01 2.770148547e+00 3.722169009e+00 2.12 -9.848757086e-01 2.214650428e+00 3.164331328e+00 2.14 -1.220139189e+00 1.707791835e+00 2.647753858e+00 2.16 -1.430757206e+00 1.245657797e+00 2.169468074e+00 2.18 -1.618886857e+00 8.246376087e-01 1.726742816e+00 2.20 -1.786499441e+00 4.414082927e-01 1.317068460e+00 2.22 -1.935395679e+00 9.291750780e-02 9.381416524e-01 2.24 -2.067219790e+00 -2.236337270e-01 5.878506419e-01 2.26 -2.183472499e+00 -5.108102756e-01 2.642581268e-01 2.28 -2.285523681e+00 -7.709679612e-01 -3.442453239e-02 2.30 -2.374626126e+00 -1.006278109e+00 -3.098624085e-01 2.32 -2.451926726e+00 -1.218744157e+00 -5.636105180e-01 2.34 -2.518475455e+00 -1.410213976e+00 -7.971213277e-01 2.36 -2.575220485e+00 -1.582391394e+00 -1.011751605e+00 2.38 -2.622992687e+00 -1.736847035e+00 -1.208768801e+00 2.40 -2.662550925e+00 -1.875028439e+00 -1.389356993e+00 2.42 -2.694595551e+00 -1.998269510e+00 -1.554622434e+00 2.44 -2.719772918e+00 -2.107799300e+00 -1.705598710e+00 2.46 -2.738679525e+00 -2.204750156e+00 -1.843251565e+00 2.48 -2.751865840e+00 -2.290165263e+00 -1.968483383e+00 2.50 -2.759839808e+00 -2.365001769e+00 -2.082137382e+00 2.52 -2.763070092e+00 -2.430126830e+00 -2.185001521e+00 2.54 -2.761989047e+00 -2.486337453e+00 -2.277812139e+00 2.56 -2.756997307e+00 -2.534369874e+00 -2.361257359e+00 2.58 -2.748635684e+00 -2.574904193e+00 -2.435980256e+00 2.60 -2.737703290e+00 -2.608568642e+00 -2.502581825e+00 2.62 -2.724930255e+00 -2.635943526e+00 -2.561623735e+00 2.64 -2.710944436e+00 -2.657564861e+00 -2.613630916e+00 2.66 -2.696281980e+00 -2.673927718e+00 -2.659093960e+00 2.68 -2.681396979e+00 -2.685489318e+00 -2.698471375e+00 2.70 -2.666670255e+00 -2.692671879e+00 -2.732191681e+00 2.72 -2.652417347e+00 -2.695865247e+00 -2.760655369e+00 2.74 -2.638895778e+00 -2.695429319e+00 -2.784236734e+00 2.76 -2.626311650e+00 -2.691696286e+00 -2.803285585e+00 2.78 -2.614825627e+00 -2.684972693e+00 -2.818128839e+00 2.80 -2.604558365e+00 -2.675541358e+00 -2.829072016e+00 2.82 -2.595595420e+00 -2.663663127e+00 -2.836400632e+00 2.84 -2.587991695e+00 -2.649578509e+00 -2.840381498e+00 2.86 -2.581775455e+00 -2.633509552e+00 -2.841264497e+00 2.88 -2.576951174e+00 -2.615728466e+00 -2.839384558e+00 2.90 -2.573498475e+00 -2.596626626e+00 -2.835264291e+00 2.92 -2.571378884e+00 -2.576567676e+00 -2.829392847e+00 2.94 -2.570540897e+00 -2.555870121e+00 -2.822199065e+00 2.96 -2.570922233e+00 -2.534811454e+00 -2.814057006e+00 2.98 -2.572451832e+00 -2.513631997e+00 -2.805291092e+00 3.00 -2.575051644e+00 -2.492538426e+00 -2.796180837e+00 3.02 -2.578638210e+00 -2.471707012e+00 -2.786965194e+00 3.04 -2.583124071e+00 -2.451286603e+00 -2.777846548e+00 3.06 -2.588419004e+00 -2.431401356e+00 -2.768994389e+00 3.08 -2.594431116e+00 -2.412153244e+00 -2.760548672e+00 3.10 -2.601067796e+00 -2.393624359e+00 -2.752622906e+00 3.12 -2.608236553e+00 -2.375879019e+00 -2.745306978e+00 3.14 -2.615845735e+00 -2.358965696e+00 -2.738669742e+00 3.16 -2.623805150e+00 -2.342918783e+00 -2.732761384e+00 3.18 -2.632026600e+00 -2.327760207e+00 -2.727615581e+00 3.20 -2.640424329e+00 -2.313500902e+00 -2.723251477e+00 3.22 -2.648915400e+00 -2.300142153e+00 -2.719675477e+00 3.24 -2.657420006e+00 -2.287676820e+00 -2.716882885e+00 3.26 -2.665861723e+00 -2.276090452e+00 -2.714859392e+00 3.28 -2.674167706e+00 -2.265362301e+00 -2.713582427e+00 3.30 -2.682268843e+00 -2.255466240e+00 -2.713022379e+00 3.32 -2.690099866e+00 -2.246371595e+00 -2.713143710e+00 3.34 -2.697599425e+00 -2.238043901e+00 -2.713905953e+00 3.36 -2.704710123e+00 -2.230445578e+00 -2.715264612e+00 3.38 -2.711378535e+00 -2.223536549e+00 -2.717171982e+00 3.40 -2.717555190e+00 -2.217274785e+00 -2.719577868e+00 3.42 -2.723194536e+00 -2.211616806e+00 -2.722430245e+00 3.44 -2.728254887e+00 -2.206518116e+00 -2.725675835e+00 3.46 -2.732698352e+00 -2.201933602e+00 -2.729260628e+00 3.48 -2.736490745e+00 -2.197817884e+00 -2.733130340e+00 3.50 -2.739601496e+00 -2.194125620e+00 -2.737230815e+00 3.52 -2.742003539e+00 -2.190811787e+00 -2.741508387e+00 3.54 -2.743673199e+00 -2.187831913e+00 -2.745910185e+00 3.56 -2.744590069e+00 -2.185142291e+00 -2.750384405e+00 3.58 -2.744736885e+00 -2.182700156e+00 -2.754880543e+00 3.60 -2.744099395e+00 -2.180463843e+00 -2.759349593e+00 3.62 -2.742666227e+00 -2.178392920e+00 -2.763744214e+00 3.64 -2.740428752e+00 -2.176448317e+00 -2.768018870e+00 3.66 -2.737380950e+00 -2.174592490e+00 -2.772129945e+00 3.68 -2.733519273e+00 -2.172789121e+00 -2.776035834e+00 3.70 -2.728842510e+00 -2.171003518e+00 -2.779697011e+00 3.72 -2.723351655e+00 -2.169202847e+00 -2.783076088e+00 3.74 -2.717049773e+00 -2.167355780e+00 -2.786137842e+00 3.76 -2.709941868e+00 -2.165432654e+00 -2.788849243e+00 3.78 -2.702034762e+00 -2.163405476e+00 -2.791179459e+00 3.80 -2.693336962e+00 -2.161247934e+00 -2.793099849e+00 3.82 -2.683858547e+00 -2.158935381e+00 -2.794583951e+00 3.84 -2.673611045e+00 -2.156444826e+00 -2.795607460e+00 3.86 -2.662607319e+00 -2.153754915e+00 -2.796148190e+00 3.88 -2.650861459e+00 -2.150845900e+00 -2.796186041e+00 3.90 -2.638388675e+00 -2.147699613e+00 -2.795702950e+00 3.92 -2.625205191e+00 -2.144299430e+00 -2.794682842e+00 3.94 -2.611328154e+00 -2.140630232e+00 -2.793111577e+00 3.96 -2.596775529e+00 -2.136678367e+00 -2.790976887e+00 3.98 -2.581566018e+00 -2.132431600e+00 -2.788268320e+00 4.00 -2.565718969e+00 -2.127879075e+00 -2.784977172e+00 4.02 -2.549254294e+00 -2.123011263e+00 -2.781096423e+00 4.04 -2.532192392e+00 -2.117819912e+00 -2.776620671e+00 4.06 -2.514554073e+00 -2.112298003e+00 -2.771546060e+00 4.08 -2.496360490e+00 -2.106439693e+00 -2.765870213e+00 4.10 -2.477633069e+00 -2.100240272e+00 -2.759592166e+00 4.12 -2.458393448e+00 -2.093696106e+00 -2.752712294e+00 4.14 -2.438663417e+00 -2.086804587e+00 -2.745232244e+00 4.16 -2.418464863e+00 -2.079564087e+00 -2.737154869e+00 4.18 -2.397819717e+00 -2.071973904e+00 -2.728485266e+00 4.20 -2.376749904e+00 -2.064034214e+00 -2.719382246e+00 4.22 -2.355277299e+00 -2.055746024e+00 -2.710579774e+00 4.24 -2.333423681e+00 -2.047111120e+00 -2.701972994e+00 4.26 -2.311210697e+00 -2.038132027e+00 -2.690985001e+00 4.28 -2.288659825e+00 -2.028811956e+00 -2.679378399e+00 4.30 -2.265792334e+00 -2.019154763e+00 -2.667223761e+00 4.32 -2.242629261e+00 -2.009164908e+00 -2.654531235e+00 4.34 -2.219191375e+00 -1.998847408e+00 -2.641311617e+00 4.36 -2.195499155e+00 -1.988207798e+00 -2.627576291e+00 4.38 -2.171572765e+00 -1.977252092e+00 -2.613337181e+00 4.40 -2.147432030e+00 -1.965986746e+00 -2.598606696e+00 4.42 -2.123096417e+00 -1.954418617e+00 -2.583397687e+00 4.44 -2.098585019e+00 -1.942554931e+00 -2.567723396e+00 4.46 -2.073916539e+00 -1.930403246e+00 -2.551597413e+00 4.48 -2.049109274e+00 -1.917971421e+00 -2.535033632e+00 4.50 -2.024181103e+00 -1.905267586e+00 -2.518046213e+00 4.52 -1.999149478e+00 -1.892300105e+00 -2.500649538e+00 4.54 -1.974031414e+00 -1.879077556e+00 -2.482858177e+00 4.56 -1.948843482e+00 -1.865608698e+00 -2.464686851e+00 4.58 -1.923601800e+00 -1.851902443e+00 -2.446150399e+00 4.60 -1.898322032e+00 -1.837967838e+00 -2.427263745e+00 4.62 -1.873019383e+00 -1.823814034e+00 -2.408041868e+00 4.64 -1.847708593e+00 -1.809450266e+00 -2.388499774e+00 4.66 -1.822403940e+00 -1.794885833e+00 -2.368652466e+00 4.68 -1.797119239e+00 -1.780130076e+00 -2.348514924e+00 4.70 -1.771867837e+00 -1.765192360e+00 -2.328102073e+00 4.72 -1.746662624e+00 -1.750082055e+00 -2.307428767e+00 4.74 -1.721516023e+00 -1.734808518e+00 -2.286509765e+00 4.76 -1.696440004e+00 -1.719381081e+00 -2.265359712e+00 4.78 -1.671446081e+00 -1.703809030e+00 -2.243993119e+00 4.80 -1.646545316e+00 -1.688101598e+00 -2.222424349e+00 4.82 -1.621748242e+00 -1.672267946e+00 -2.200667598e+00 4.84 -1.596608790e+00 -1.656317153e+00 -2.178736880e+00 4.86 -1.566537573e+00 -1.640258207e+00 -2.156646018e+00 4.88 -1.523203872e+00 -1.624099991e+00 -2.134408625e+00 4.90 -1.496739313e+00 -1.607851274e+00 -2.112038099e+00 4.92 -1.472786519e+00 -1.591520704e+00 -2.089547606e+00 4.94 -1.448992375e+00 -1.575116798e+00 -2.066950078e+00 4.96 -1.425364747e+00 -1.558647937e+00 -2.044258199e+00 4.98 -1.401911091e+00 -1.542122354e+00 -2.021484398e+00 5.00 -1.378638458e+00 -1.525548136e+00 -1.998640846e+00 5.02 -1.355553508e+00 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