# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1997--Liu-X-Y-Ohotnicky-P-P-Adams-J-B-et-al--Al-Mg # implementation = 1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1 # composition = AlMg # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 8.428626425e+01 8.428626425e+01 nan nan 0.90 nan nan nan nan 7.846635457e+01 7.846635457e+01 nan nan 0.92 nan nan nan nan 7.317491195e+01 7.317491195e+01 nan nan 0.94 nan nan nan nan 6.839254269e+01 6.839254269e+01 nan nan 0.96 nan nan nan nan 6.400880815e+01 6.400880815e+01 nan nan 0.98 nan nan nan nan 5.996511229e+01 5.996511229e+01 nan nan 1.00 8.803809488e+01 8.803809488e+01 nan nan 5.622169337e+01 5.622169337e+01 nan nan 1.02 8.236576042e+01 8.236576042e+01 nan nan 5.273720232e+01 5.273720232e+01 nan nan 1.04 7.726534256e+01 7.726534256e+01 nan nan 4.948173672e+01 4.948173672e+01 nan nan 1.06 7.265973610e+01 7.265973610e+01 nan nan 4.640463364e+01 4.640463364e+01 nan nan 1.08 6.843360533e+01 6.843360533e+01 nan nan 4.347025941e+01 4.347025941e+01 nan nan 1.10 6.449608154e+01 6.449608154e+01 nan nan 4.062109681e+01 4.062109681e+01 nan nan 1.12 6.083311507e+01 6.083311507e+01 nan nan 3.792233744e+01 3.792233744e+01 nan nan 1.14 5.744442666e+01 5.744442666e+01 7.674788655e+01 7.674788655e+01 3.536281468e+01 3.536281468e+01 8.169480228e+01 8.169480228e+01 1.16 5.425432062e+01 5.425432062e+01 7.209008306e+01 7.209008306e+01 3.294600177e+01 3.294600177e+01 7.693438152e+01 7.693438152e+01 1.18 5.129041398e+01 5.129041398e+01 6.778485992e+01 6.778485992e+01 3.066808775e+01 3.066808775e+01 7.238334603e+01 7.238334603e+01 1.20 4.854182576e+01 4.854182576e+01 6.378864385e+01 6.378864385e+01 2.850304801e+01 2.850304801e+01 6.809814224e+01 6.809814224e+01 1.22 4.597762524e+01 4.597762524e+01 6.012463791e+01 6.012463791e+01 2.646428446e+01 2.646428446e+01 6.416703752e+01 6.416703752e+01 1.24 4.356795259e+01 4.356795259e+01 5.676970603e+01 5.676970603e+01 2.454372919e+01 2.454372919e+01 6.055418786e+01 6.055418786e+01 1.26 4.125118398e+01 4.125118398e+01 5.366572700e+01 5.366572700e+01 2.273345996e+01 2.273345996e+01 5.719922494e+01 5.719922494e+01 1.28 3.900754871e+01 3.900754871e+01 5.078497549e+01 5.078497549e+01 2.103519819e+01 2.103519819e+01 5.406901119e+01 5.406901119e+01 1.30 3.686087181e+01 3.686087181e+01 4.808838081e+01 4.808838081e+01 1.943920820e+01 1.943920820e+01 5.116143783e+01 5.116143783e+01 1.32 3.483885303e+01 3.483885303e+01 4.557341867e+01 4.557341867e+01 1.795985552e+01 1.795985552e+01 4.847241067e+01 4.847241067e+01 1.34 3.298216034e+01 3.298216034e+01 4.325416695e+01 4.325416695e+01 1.660561331e+01 1.660561331e+01 4.600025974e+01 4.600025974e+01 1.36 3.123600613e+01 3.123600613e+01 4.111752350e+01 4.111752350e+01 1.536738730e+01 1.536738730e+01 4.372963894e+01 4.372963894e+01 1.38 2.955381204e+01 2.955381204e+01 3.914486343e+01 3.914486343e+01 1.423708763e+01 1.423708763e+01 4.160744309e+01 4.160744309e+01 1.40 2.790921249e+01 2.790921249e+01 3.727333311e+01 3.727333311e+01 1.318664586e+01 1.318664586e+01 3.960479313e+01 3.960479313e+01 1.42 2.629424775e+01 2.629424775e+01 3.549405875e+01 3.549405875e+01 1.221343835e+01 1.221343835e+01 3.772139402e+01 3.772139402e+01 1.44 2.471540131e+01 2.471540131e+01 3.383901944e+01 3.383901944e+01 1.133321628e+01 1.133321628e+01 3.594903332e+01 3.594903332e+01 1.46 2.323002542e+01 2.323002542e+01 3.232150851e+01 3.232150851e+01 1.055243070e+01 1.055243070e+01 3.430455031e+01 3.430455031e+01 1.48 2.186559989e+01 2.186559989e+01 3.093381476e+01 3.093381476e+01 9.865209628e+00 9.865209628e+00 3.277612704e+01 3.277612704e+01 1.50 2.061282011e+01 2.061282011e+01 2.962909938e+01 2.962909938e+01 9.246110045e+00 9.246110045e+00 3.134057667e+01 3.134057667e+01 1.52 1.945512605e+01 1.945512605e+01 2.836010588e+01 2.836010588e+01 8.668818564e+00 8.668818564e+00 2.997943434e+01 2.997943434e+01 1.54 1.837600360e+01 1.837600360e+01 2.711348491e+01 2.711348491e+01 8.124412782e+00 8.124412782e+00 2.866075126e+01 2.866075126e+01 1.56 1.734951358e+01 1.734951358e+01 2.590240703e+01 2.590240703e+01 7.617191779e+00 7.617191779e+00 2.737478790e+01 2.737478790e+01 1.58 1.635889666e+01 1.635889666e+01 2.474820543e+01 2.474820543e+01 7.155535230e+00 7.155535230e+00 2.613732505e+01 2.613732505e+01 1.60 1.540173524e+01 1.540173524e+01 2.367101519e+01 2.367101519e+01 6.746668082e+00 6.746668082e+00 2.497143888e+01 2.497143888e+01 1.62 1.449176919e+01 1.449176919e+01 2.268025510e+01 2.268025510e+01 6.391477267e+00 6.391477267e+00 2.388994501e+01 2.388994501e+01 1.64 1.364450062e+01 1.364450062e+01 2.175216037e+01 2.175216037e+01 6.073530560e+00 6.073530560e+00 2.289157364e+01 2.289157364e+01 1.66 1.286086133e+01 1.286086133e+01 2.085290208e+01 2.085290208e+01 5.773754705e+00 5.773754705e+00 2.195537644e+01 2.195537644e+01 1.68 1.213607284e+01 1.213607284e+01 1.995905864e+01 1.995905864e+01 5.478822440e+00 5.478822440e+00 2.106754508e+01 2.106754508e+01 1.70 1.145930965e+01 1.145930965e+01 1.906196234e+01 1.906196234e+01 5.183866087e+00 5.183866087e+00 2.020755065e+01 2.020755065e+01 1.72 1.080276822e+01 1.080276822e+01 1.816716775e+01 1.816716775e+01 4.891663820e+00 4.891663820e+00 1.936695987e+01 1.936695987e+01 1.74 1.015429658e+01 1.015429658e+01 1.728369322e+01 1.728369322e+01 4.607099809e+00 4.607099809e+00 1.854691571e+01 1.854691571e+01 1.76 9.519771187e+00 9.519771187e+00 1.642702849e+01 1.642702849e+01 4.337107956e+00 4.337107956e+00 1.775344407e+01 1.775344407e+01 1.78 8.908660514e+00 8.908660514e+00 1.562258403e+01 1.562258403e+01 4.089466727e+00 4.089466727e+00 1.698696379e+01 1.698696379e+01 1.80 8.330496362e+00 8.330496362e+00 1.487287895e+01 1.487287895e+01 3.864643692e+00 3.864643692e+00 1.624752349e+01 1.624752349e+01 1.82 7.795699371e+00 7.795699371e+00 1.415437876e+01 1.415437876e+01 3.650945661e+00 3.650945661e+00 1.553170413e+01 1.553170413e+01 1.84 7.308212937e+00 7.308212937e+00 1.346515402e+01 1.346515402e+01 3.445311272e+00 3.445311272e+00 1.483400581e+01 1.483400581e+01 1.86 6.857731241e+00 6.857731241e+00 1.279856410e+01 1.279856410e+01 3.244648379e+00 3.244648379e+00 1.413945487e+01 1.413945487e+01 1.88 6.424630721e+00 6.424630721e+00 1.214345446e+01 1.214345446e+01 3.044207808e+00 3.044207808e+00 1.344495253e+01 1.344495253e+01 1.90 5.999775634e+00 5.999775634e+00 1.148954972e+01 1.148954972e+01 2.839595268e+00 2.839595268e+00 1.274915659e+01 1.274915659e+01 1.92 5.577996750e+00 5.577996750e+00 1.083001782e+01 1.083001782e+01 2.627984101e+00 2.627984101e+00 1.205328482e+01 1.205328482e+01 1.94 5.162647521e+00 5.162647521e+00 1.016843439e+01 1.016843439e+01 2.411302894e+00 2.411302894e+00 1.136167255e+01 1.136167255e+01 1.96 4.758116111e+00 4.758116111e+00 9.514699351e+00 9.514699351e+00 2.194049601e+00 2.194049601e+00 1.067967355e+01 1.067967355e+01 1.98 4.366738748e+00 4.366738748e+00 8.870906695e+00 8.870906695e+00 1.977524164e+00 1.977524164e+00 1.001527504e+01 1.001527504e+01 2.00 3.992014230e+00 3.992014230e+00 8.239619166e+00 8.239619166e+00 1.763611453e+00 1.763611453e+00 9.366770446e+00 9.366770446e+00 2.02 3.638827680e+00 3.638827680e+00 7.625143422e+00 7.625143422e+00 1.554339572e+00 1.554339572e+00 8.735054995e+00 8.735054995e+00 2.04 3.307993226e+00 3.307993226e+00 7.030495047e+00 7.030495047e+00 1.351097159e+00 1.351097159e+00 8.120393662e+00 8.120393662e+00 2.06 2.985040202e+00 2.985040202e+00 6.442559811e+00 6.442559811e+00 1.147292724e+00 1.147292724e+00 7.518508548e+00 7.518508548e+00 2.08 2.663497268e+00 2.663497268e+00 5.857846397e+00 5.857846397e+00 9.411808577e-01 9.411808577e-01 6.926341289e+00 6.926341289e+00 2.10 2.342681627e+00 2.342681627e+00 5.278183177e+00 5.278183177e+00 7.334504577e-01 7.334504577e-01 6.341358903e+00 6.341358903e+00 2.12 2.030287573e+00 2.030287573e+00 4.715923305e+00 4.715923305e+00 5.302730971e-01 5.302730971e-01 5.771002705e+00 5.771002705e+00 2.14 1.733917309e+00 1.733917309e+00 4.182792961e+00 4.182792961e+00 3.386388241e-01 3.386388241e-01 5.223175412e+00 5.223175412e+00 2.16 1.453554139e+00 1.453554139e+00 3.681544199e+00 3.681544199e+00 1.593212002e-01 1.593212002e-01 4.696756991e+00 4.696756991e+00 2.18 1.188934296e+00 1.188934296e+00 3.214467522e+00 3.214467522e+00 -7.788215463e-03 -7.788215463e-03 4.190200340e+00 4.190200340e+00 2.20 9.395957844e-01 9.395957844e-01 2.779545709e+00 2.779545709e+00 -1.640703918e-01 -1.640703918e-01 3.702967336e+00 3.702967336e+00 2.22 7.054568876e-01 7.054568876e-01 2.375347747e+00 2.375347747e+00 -3.084855523e-01 -3.084855523e-01 3.238137102e+00 3.238137102e+00 2.24 4.861831034e-01 4.861831034e-01 1.998986713e+00 1.998986713e+00 -4.422570036e-01 -4.422570036e-01 2.798871843e+00 2.798871843e+00 2.26 2.781243320e-01 2.781243320e-01 1.644885369e+00 1.644885369e+00 -5.680176834e-01 -5.680176834e-01 2.381475079e+00 2.381475079e+00 2.28 7.962194930e-02 7.962194930e-02 1.309336504e+00 1.309336504e+00 -6.874380537e-01 -6.874380537e-01 1.986122458e+00 1.986122458e+00 2.30 -1.099357757e-01 -1.099357757e-01 9.909258763e-01 9.909258763e-01 -8.009882499e-01 -8.009882499e-01 1.614511282e+00 1.614511282e+00 2.32 -2.919623317e-01 -2.919623317e-01 6.897140398e-01 6.897140398e-01 -9.081135623e-01 -9.081135623e-01 1.268760922e+00 1.268760922e+00 2.34 -4.661818946e-01 -4.661818946e-01 4.058452426e-01 4.058452426e-01 -1.008453879e+00 -1.008453879e+00 9.502706463e-01 9.502706463e-01 2.36 -6.315053794e-01 -6.315053794e-01 1.397905958e-01 1.397905958e-01 -1.103368412e+00 -1.103368412e+00 6.541698345e-01 6.541698345e-01 2.38 -7.866718673e-01 -7.866718673e-01 -1.075166478e-01 -1.075166478e-01 -1.193124871e+00 -1.193124871e+00 3.787530548e-01 3.787530548e-01 2.40 -9.301809684e-01 -9.301809684e-01 -3.348272736e-01 -3.348272736e-01 -1.275889633e+00 -1.275889633e+00 1.228276535e-01 1.228276535e-01 2.42 -1.060476636e+00 -1.060476636e+00 -5.409176946e-01 -5.409176946e-01 -1.351106249e+00 -1.351106249e+00 -1.139906614e-01 -1.139906614e-01 2.44 -1.176246416e+00 -1.176246416e+00 -7.270857269e-01 -7.270857269e-01 -1.417619597e+00 -1.417619597e+00 -3.319711642e-01 -3.319711642e-01 2.46 -1.278316973e+00 -1.278316973e+00 -8.999213735e-01 -8.999213735e-01 -1.477235227e+00 -1.477235227e+00 -5.318746635e-01 -5.318746635e-01 2.48 -1.368774918e+00 -1.368774918e+00 -1.059683289e+00 -1.059683289e+00 -1.529150418e+00 -1.529150418e+00 -7.162680511e-01 -7.162680511e-01 2.50 -1.449172656e+00 -1.449172656e+00 -1.206411955e+00 -1.206411955e+00 -1.573486519e+00 -1.573486519e+00 -8.863036263e-01 -8.863036263e-01 2.52 -1.521633350e+00 -1.521633350e+00 -1.340292256e+00 -1.340292256e+00 -1.610724104e+00 -1.610724104e+00 -1.042087594e+00 -1.042087594e+00 2.54 -1.589268111e+00 -1.589268111e+00 -1.461567534e+00 -1.461567534e+00 -1.641061146e+00 -1.641061146e+00 -1.184178619e+00 -1.184178619e+00 2.56 -1.655196057e+00 -1.655196057e+00 -1.570568452e+00 -1.570568452e+00 -1.664522457e+00 -1.664522457e+00 -1.313299027e+00 -1.313299027e+00 2.58 -1.720699299e+00 -1.720699299e+00 -1.668419731e+00 -1.668419731e+00 -1.681278865e+00 -1.681278865e+00 -1.431676952e+00 -1.431676952e+00 2.60 -1.785043932e+00 -1.785043932e+00 -1.756604371e+00 -1.756604371e+00 -1.691569343e+00 -1.691569343e+00 -1.541406349e+00 -1.541406349e+00 2.62 -1.847100119e+00 -1.847100119e+00 -1.836151809e+00 -1.836151809e+00 -1.695760568e+00 -1.695760568e+00 -1.643503225e+00 -1.643503225e+00 2.64 -1.905601489e+00 -1.905601489e+00 -1.907735749e+00 -1.907735749e+00 -1.695738817e+00 -1.695738817e+00 -1.738455259e+00 -1.738455259e+00 2.66 -1.959260575e+00 -1.959260575e+00 -1.971807648e+00 -1.971807648e+00 -1.694620643e+00 -1.694620643e+00 -1.826730651e+00 -1.826730651e+00 2.68 -2.007046559e+00 -2.007046559e+00 -2.030781502e+00 -2.030781502e+00 -1.691739571e+00 -1.691739571e+00 -1.910263508e+00 -1.910263508e+00 2.70 -2.047957472e+00 -2.047957472e+00 -2.086413657e+00 -2.086413657e+00 -1.686709631e+00 -1.686709631e+00 -1.988901102e+00 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