# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSFeS # 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 4.207310505e+02 4.207310505e+02 nan nan 0.80 nan nan nan nan 3.854234111e+02 3.854234111e+02 nan nan 0.82 nan nan nan nan 3.530658201e+02 3.530658201e+02 nan nan 0.84 nan nan nan nan 3.234568161e+02 3.234568161e+02 nan nan 0.86 nan nan nan nan 2.964058437e+02 2.964058437e+02 nan nan 0.88 nan nan nan nan 2.710573090e+02 2.710573090e+02 nan nan 0.90 4.301017384e+02 4.301017384e+02 nan nan 2.459091637e+02 2.459091637e+02 nan nan 0.92 3.906811232e+02 3.906811232e+02 nan nan 2.216498790e+02 2.216498790e+02 nan nan 0.94 3.529136761e+02 3.529136761e+02 nan nan 1.987988134e+02 1.987988134e+02 nan nan 0.96 3.174034315e+02 3.174034315e+02 nan nan 1.776499541e+02 1.776499541e+02 nan nan 0.98 2.844959522e+02 2.844959522e+02 4.902738667e+02 4.902738667e+02 1.583371321e+02 1.583371321e+02 nan nan 1.00 2.543475188e+02 2.543475188e+02 4.518211560e+02 4.518211560e+02 1.408831065e+02 1.408831065e+02 4.590842216e+02 4.590842216e+02 1.02 2.269790972e+02 2.269790972e+02 4.160977693e+02 4.160977693e+02 1.252359593e+02 1.252359593e+02 4.220819285e+02 4.220819285e+02 1.04 2.023175538e+02 2.023175538e+02 3.829149730e+02 3.829149730e+02 1.112965182e+02 1.112965182e+02 3.894174920e+02 3.894174920e+02 1.06 1.802272712e+02 1.802272712e+02 3.521083488e+02 3.521083488e+02 9.893816649e+01 9.893816649e+01 3.602873492e+02 3.602873492e+02 1.08 1.605340878e+02 1.605340878e+02 3.235306416e+02 3.235306416e+02 8.802087383e+01 8.802087383e+01 3.340587977e+02 3.340587977e+02 1.10 1.430430754e+02 1.430430754e+02 2.970469083e+02 2.970469083e+02 7.840098425e+01 7.840098425e+01 3.102356486e+02 3.102356486e+02 1.12 1.275514663e+02 1.275514663e+02 2.725311750e+02 2.725311750e+02 6.993781744e+01 6.993781744e+01 2.884300896e+02 2.884300896e+02 1.14 1.138578118e+02 1.138578118e+02 2.498641993e+02 2.498641993e+02 6.249792220e+01 6.249792220e+01 2.683397909e+02 2.683397909e+02 1.16 1.017681424e+02 1.017681424e+02 2.289322166e+02 2.289322166e+02 5.595783431e+01 5.595783431e+01 2.497295349e+02 2.497295349e+02 1.18 9.110003244e+01 9.110003244e+01 2.096261961e+02 2.096261961e+02 5.020543471e+01 5.020543471e+01 2.324163464e+02 2.324163464e+02 1.20 8.168517398e+01 8.168517398e+01 1.918411353e+02 1.918411353e+02 4.513995802e+01 4.513995802e+01 2.162572147e+02 2.162572147e+02 1.22 7.337049929e+01 7.337049929e+01 1.754758995e+02 1.754758995e+02 4.067182613e+01 4.067182613e+01 2.011396050e+02 2.011396050e+02 1.24 6.601841720e+01 6.601841720e+01 1.604334021e+02 1.604334021e+02 3.672211154e+01 3.672211154e+01 1.869740611e+02 1.869740611e+02 1.26 5.950644475e+01 5.950644475e+01 1.466204991e+02 1.466204991e+02 3.322169403e+01 3.322169403e+01 1.736883909e+02 1.736883909e+02 1.28 5.372643750e+01 5.372643750e+01 1.339480335e+02 1.339480335e+02 3.011037808e+01 3.011037808e+01 1.612231598e+02 1.612231598e+02 1.30 4.858357530e+01 4.858357530e+01 1.223309922e+02 1.223309922e+02 2.733601165e+01 2.733601165e+01 1.495282649e+02 1.495282649e+02 1.32 4.399521388e+01 4.399521388e+01 1.116886267e+02 1.116886267e+02 2.485358873e+01 2.485358873e+01 1.385602988e+02 1.385602988e+02 1.34 3.988972402e+01 3.988972402e+01 1.019442758e+02 1.019442758e+02 2.262409295e+01 2.262409295e+01 1.282803399e+02 1.282803399e+02 1.36 3.620524855e+01 3.620524855e+01 9.302554375e+01 9.302554375e+01 2.061385805e+01 2.061385805e+01 1.186526969e+02 1.186526969e+02 1.38 3.288850795e+01 3.288850795e+01 8.486462685e+01 8.486462685e+01 1.879418750e+01 1.879418750e+01 1.096442821e+02 1.096442821e+02 1.40 2.989374620e+01 2.989374620e+01 7.739826677e+01 7.739826677e+01 1.714067903e+01 1.714067903e+01 1.012238192e+02 1.012238192e+02 1.42 2.718174544e+01 2.718174544e+01 7.056748339e+01 7.056748339e+01 1.563260881e+01 1.563260881e+01 9.336130576e+01 9.336130576e+01 1.44 2.471884489e+01 2.471884489e+01 6.431753950e+01 6.431753950e+01 1.425238708e+01 1.425238708e+01 8.602770077e+01 8.602770077e+01 1.46 2.247608073e+01 2.247608073e+01 5.859796199e+01 5.859796199e+01 1.298508237e+01 1.298508237e+01 7.919475955e+01 7.919475955e+01 1.48 2.042850338e+01 2.042850338e+01 5.336234355e+01 5.336234355e+01 1.181800838e+01 1.181800838e+01 7.283494903e+01 7.283494903e+01 1.50 1.855459025e+01 1.855459025e+01 4.856812155e+01 4.856812155e+01 1.074036820e+01 1.074036820e+01 6.692140984e+01 6.692140984e+01 1.52 1.683573964e+01 1.683573964e+01 4.417635496e+01 4.417635496e+01 9.742957962e+00 9.742957962e+00 6.142800115e+01 6.142800115e+01 1.54 1.525582975e+01 1.525582975e+01 4.015174027e+01 4.015174027e+01 8.818166618e+00 8.818166618e+00 5.632959486e+01 5.632959486e+01 1.56 1.380085473e+01 1.380085473e+01 3.646235681e+01 3.646235681e+01 7.959732939e+00 7.959732939e+00 5.160210209e+01 5.160210209e+01 1.58 1.245861814e+01 1.245861814e+01 3.307906342e+01 3.307906342e+01 7.162179847e+00 7.162179847e+00 4.722207408e+01 4.722207408e+01 1.60 1.121845984e+01 1.121845984e+01 2.997527381e+01 2.997527381e+01 6.420664675e+00 6.420664675e+00 4.316682554e+01 4.316682554e+01 1.62 1.007102640e+01 1.007102640e+01 2.712679727e+01 2.712679727e+01 5.730878416e+00 5.730878416e+00 3.941457258e+01 3.941457258e+01 1.64 9.008078904e+00 9.008078904e+00 2.451182340e+01 2.451182340e+01 5.088963358e+00 5.088963358e+00 3.594451956e+01 3.594451956e+01 1.66 8.022332313e+00 8.022332313e+00 2.211056388e+01 2.211056388e+01 4.491445895e+00 4.491445895e+00 3.273689856e+01 3.273689856e+01 1.68 7.107321279e+00 7.107321279e+00 1.990499410e+01 1.990499410e+01 3.935181952e+00 3.935181952e+00 2.977299289e+01 2.977299289e+01 1.70 6.257287977e+00 6.257287977e+00 1.787871357e+01 1.787871357e+01 3.417312577e+00 3.417312577e+00 2.703515113e+01 2.703515113e+01 1.72 5.467088186e+00 5.467088186e+00 1.601681424e+01 1.601681424e+01 2.935227818e+00 2.935227818e+00 2.450679928e+01 2.450679928e+01 1.74 4.732112603e+00 4.732112603e+00 1.430574332e+01 1.430574332e+01 2.486537300e+00 2.486537300e+00 2.217241464e+01 2.217241464e+01 1.76 4.048220727e+00 4.048220727e+00 1.273309835e+01 1.273309835e+01 2.069029141e+00 2.069029141e+00 2.001746595e+01 2.001746595e+01 1.78 3.411684900e+00 3.411684900e+00 1.128722320e+01 1.128722320e+01 1.680510772e+00 1.680510772e+00 1.802810837e+01 1.802810837e+01 1.80 2.819142776e+00 2.819142776e+00 9.957351102e+00 9.957351102e+00 1.318908098e+00 1.318908098e+00 1.619139617e+01 1.619139617e+01 1.82 2.267557029e+00 2.267557029e+00 8.733728363e+00 8.733728363e+00 9.823529420e-01 9.823529420e-01 1.449553659e+01 1.449553659e+01 1.84 1.754180976e+00 1.754180976e+00 7.607524193e+00 7.607524193e+00 6.691619300e-01 6.691619300e-01 1.292975657e+01 1.292975657e+01 1.86 1.276528671e+00 1.276528671e+00 6.570743268e+00 6.570743268e+00 3.778170184e-01 3.778170184e-01 1.148419777e+01 1.148419777e+01 1.88 8.323487628e-01 8.323487628e-01 5.616029052e+00 5.616029052e+00 1.069485167e-01 1.069485167e-01 1.014982912e+01 1.014982912e+01 1.90 4.196016441e-01 4.196016441e-01 4.736603629e+00 4.736603629e+00 -1.446797239e-01 -1.446797239e-01 8.918388103e+00 8.918388103e+00 1.92 3.643928662e-02 3.643928662e-02 3.926376937e+00 3.926376937e+00 -3.781833411e-01 -3.781833411e-01 7.782327870e+00 7.782327870e+00 1.94 -3.188146704e-01 -3.188146704e-01 3.179887933e+00 3.179887933e+00 -5.945703468e-01 -5.945703468e-01 6.734750056e+00 6.734750056e+00 1.96 -6.477099805e-01 -6.477099805e-01 2.492204476e+00 2.492204476e+00 -7.947707932e-01 -7.947707932e-01 5.769292128e+00 5.769292128e+00 1.98 -9.517153019e-01 -9.517153019e-01 1.858823255e+00 1.858823255e+00 -9.796667574e-01 -9.796667574e-01 4.880037204e+00 4.880037204e+00 2.00 -1.232226532e+00 -1.232226532e+00 1.275620156e+00 1.275620156e+00 -1.150097558e+00 -1.150097558e+00 4.061480215e+00 4.061480215e+00 2.02 -1.490570184e+00 -1.490570184e+00 7.388149881e-01 7.388149881e-01 -1.306861678e+00 -1.306861678e+00 3.308501853e+00 3.308501853e+00 2.04 -1.728006619e+00 -1.728006619e+00 2.449404719e-01 2.449404719e-01 -1.450718620e+00 -1.450718620e+00 2.616343819e+00 2.616343819e+00 2.06 -1.945733133e+00 -1.945733133e+00 -2.091859448e-01 -2.091859448e-01 -1.582390708e+00 -1.582390708e+00 1.980585334e+00 1.980585334e+00 2.08 -2.144886895e+00 -2.144886895e+00 -6.264874849e-01 -6.264874849e-01 -1.702565102e+00 -1.702565102e+00 1.397097086e+00 1.397097086e+00 2.10 -2.326547777e+00 -2.326547777e+00 -1.009651095e+00 -1.009651095e+00 -1.811897055e+00 -1.811897055e+00 8.619502531e-01 8.619502531e-01 2.12 -2.491741029e+00 -2.491741029e+00 -1.361148395e+00 -1.361148395e+00 -1.911011421e+00 -1.911011421e+00 3.714917527e-01 3.714917527e-01 2.14 -2.641439853e+00 -2.641439853e+00 -1.683254655e+00 -1.683254655e+00 -2.000500370e+00 -2.000500370e+00 -7.764633749e-02 -7.764633749e-02 2.16 -2.776567858e+00 -2.776567858e+00 -1.978009319e+00 -1.978009319e+00 -2.080914232e+00 -2.080914232e+00 -4.885687001e-01 -4.885687001e-01 2.18 -2.898001399e+00 -2.898001399e+00 -2.247135317e+00 -2.247135317e+00 -2.152763780e+00 -2.152763780e+00 -8.641371694e-01 -8.641371694e-01 2.20 -3.006571812e+00 -3.006571812e+00 -2.492223196e+00 -2.492223196e+00 -2.216572704e+00 -2.216572704e+00 -1.206991338e+00 -1.206991338e+00 2.22 -3.103067556e+00 -3.103067556e+00 -2.714773993e+00 -2.714773993e+00 -2.272821716e+00 -2.272821716e+00 -1.519569039e+00 -1.519569039e+00 2.24 -3.188236247e+00 -3.188236247e+00 -2.916204201e+00 -2.916204201e+00 -2.321965334e+00 -2.321965334e+00 -1.804122883e+00 -1.804122883e+00 2.26 -3.262786604e+00 -3.262786604e+00 -3.097850458e+00 -3.097850458e+00 -2.364434635e+00 -2.364434635e+00 -2.062734952e+00 -2.062734952e+00 2.28 -3.327390314e+00 -3.327390314e+00 -3.260973947e+00 -3.260973947e+00 -2.400638315e+00 -2.400638315e+00 -2.297330273e+00 -2.297330273e+00 2.30 -3.382683797e+00 -3.382683797e+00 -3.406764559e+00 -3.406764559e+00 -2.430963690e+00 -2.430963690e+00 -2.509689190e+00 -2.509689190e+00 2.32 -3.429269909e+00 -3.429269909e+00 -3.536344816e+00 -3.536344816e+00 -2.455777660e+00 -2.455777660e+00 -2.701458742e+00 -2.701458742e+00 2.34 -3.467719550e+00 -3.467719550e+00 -3.650773566e+00 -3.650773566e+00 -2.475427614e+00 -2.475427614e+00 -2.874163098e+00 -2.874163098e+00 2.36 -3.498573210e+00 -3.498573210e+00 -3.751049480e+00 -3.751049480e+00 -2.490242301e+00 -2.490242301e+00 -3.029213160e+00 -3.029213160e+00 2.38 -3.522342442e+00 -3.522342442e+00 -3.838114345e+00 -3.838114345e+00 -2.500532649e+00 -2.500532649e+00 -3.167915387e+00 -3.167915387e+00 2.40 -3.539511266e+00 -3.539511266e+00 -3.912856180e+00 -3.912856180e+00 -2.506592540e+00 -2.506592540e+00 -3.291455035e+00 -3.291455035e+00 2.42 -3.550537506e+00 -3.550537506e+00 -3.976112167e+00 -3.976112167e+00 -2.508699549e+00 -2.508699549e+00 -3.400846048e+00 -3.400846048e+00 2.44 -3.555854072e+00 -3.555854072e+00 -4.028671438e+00 -4.028671438e+00 -2.507115629e+00 -2.507115629e+00 -3.497022649e+00 -3.497022649e+00 2.46 -3.555870178e+00 -3.555870178e+00 -4.071277685e+00 -4.071277685e+00 -2.502087764e+00 -2.502087764e+00 -3.580865863e+00 -3.580865863e+00 2.48 -3.550972508e+00 -3.550972508e+00 -4.104631653e+00 -4.104631653e+00 -2.493848574e+00 -2.493848574e+00 -3.653206399e+00 -3.653206399e+00 2.50 -3.541526320e+00 -3.541526320e+00 -4.129390263e+00 -4.129390263e+00 -2.482616873e+00 -2.482616873e+00 -3.714827380e+00 -3.714827380e+00 2.52 -3.527876510e+00 -3.527876510e+00 -4.146160192e+00 -4.146160192e+00 -2.468598190e+00 -2.468598190e+00 -3.766466921e+00 -3.766466921e+00 2.54 -3.510348619e+00 -3.510348619e+00 -4.155511494e+00 -4.155511494e+00 -2.451985230e+00 -2.451985230e+00 -3.808820568e+00 -3.808820568e+00 2.56 -3.489249794e+00 -3.489249794e+00 -4.157982824e+00 -4.157982824e+00 -2.432958296e+00 -2.432958296e+00 -3.842543606e+00 -3.842543606e+00 2.58 -3.464869709e+00 -3.464869709e+00 -4.154082974e+00 -4.154082974e+00 -2.411685643e+00 -2.411685643e+00 -3.868253241e+00 -3.868253241e+00 2.60 -3.437481436e+00 -3.437481436e+00 -4.144292334e+00 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