# 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 = FeSMgS # 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 4.270564747e+02 4.270564747e+02 nan nan 0.80 nan nan nan nan 3.915727752e+02 3.915727752e+02 nan nan 0.82 nan nan nan nan 3.588977029e+02 3.588977029e+02 nan nan 0.84 nan nan nan nan 3.288854169e+02 3.288854169e+02 nan nan 0.86 nan nan nan nan 3.013886632e+02 3.013886632e+02 nan nan 0.88 nan nan nan nan 2.762553412e+02 2.762553412e+02 nan nan 0.90 4.510854763e+02 4.510854763e+02 nan nan 2.533286024e+02 2.533286024e+02 nan nan 0.92 4.168296207e+02 4.168296207e+02 nan nan 2.324486384e+02 2.324486384e+02 nan nan 0.94 3.848103314e+02 3.848103314e+02 nan nan 2.134555558e+02 2.134555558e+02 nan nan 0.96 3.549790813e+02 3.549790813e+02 nan nan 1.961922943e+02 1.961922943e+02 nan nan 0.98 3.272770193e+02 3.272770193e+02 5.339877260e+02 5.339877260e+02 1.805071844e+02 1.805071844e+02 nan nan 1.00 3.016319737e+02 3.016319737e+02 5.016933909e+02 5.016933909e+02 1.662558822e+02 1.662558822e+02 4.965229485e+02 4.965229485e+02 1.02 2.779587002e+02 2.779587002e+02 4.710980018e+02 4.710980018e+02 1.533024204e+02 1.533024204e+02 4.659084447e+02 4.659084447e+02 1.04 2.559846387e+02 2.559846387e+02 4.417664649e+02 4.417664649e+02 1.414040542e+02 1.414040542e+02 4.379439389e+02 4.379439389e+02 1.06 2.344698406e+02 2.344698406e+02 4.120772346e+02 4.120772346e+02 1.296927075e+02 1.296927075e+02 4.104718403e+02 4.104718403e+02 1.08 2.136518601e+02 2.136518601e+02 3.824294970e+02 3.824294970e+02 1.182943430e+02 1.182943430e+02 3.834891538e+02 3.834891538e+02 1.10 1.939119961e+02 1.939119961e+02 3.534483352e+02 3.534483352e+02 1.074422955e+02 1.074422955e+02 3.573258300e+02 3.573258300e+02 1.12 1.754742137e+02 1.754742137e+02 3.255664907e+02 3.255664907e+02 9.727525999e+01 9.727525999e+01 3.322055862e+02 3.322055862e+02 1.14 1.584486849e+02 1.584486849e+02 2.990689906e+02 2.990689906e+02 8.786405848e+01 8.786405848e+01 3.082716918e+02 3.082716918e+02 1.16 1.428649700e+02 1.428649700e+02 2.741287037e+02 2.741287037e+02 7.923212925e+01 7.923212925e+01 2.856072233e+02 2.856072233e+02 1.18 1.286972761e+02 1.286972761e+02 2.508343781e+02 2.508343781e+02 7.137072637e+01 7.137072637e+01 2.642507175e+02 2.642507175e+02 1.20 1.158837609e+02 1.158837609e+02 2.292125099e+02 2.292125099e+02 6.424970448e+01 6.424970448e+01 2.442079555e+02 2.442079555e+02 1.22 1.043404731e+02 1.043404731e+02 2.092445009e+02 2.092445009e+02 5.782569887e+01 5.782569887e+01 2.254610360e+02 2.254610360e+02 1.24 9.397144441e+01 9.397144441e+01 1.908801213e+02 1.908801213e+02 5.204800152e+01 5.204800152e+01 2.079753192e+02 2.079753192e+02 1.26 8.467588220e+01 8.467588220e+01 1.740476008e+02 1.740476008e+02 4.686260899e+01 4.686260899e+01 1.917046441e+02 1.917046441e+02 1.28 7.635315760e+01 7.635315760e+01 1.586458992e+02 1.586458992e+02 4.221508368e+01 4.221508368e+01 1.765952457e+02 1.765952457e+02 1.30 6.890614035e+01 6.890614035e+01 1.445643052e+02 1.445643052e+02 3.805251574e+01 3.805251574e+01 1.625887146e+02 1.625887146e+02 1.32 6.224331547e+01 6.224331547e+01 1.317167062e+02 1.317167062e+02 3.432475941e+01 3.432475941e+01 1.496241582e+02 1.496241582e+02 1.34 5.628011280e+01 5.628011280e+01 1.200138365e+02 1.200138365e+02 3.098483254e+01 3.098483254e+01 1.376396018e+02 1.376396018e+02 1.36 5.093935871e+01 5.093935871e+01 1.093659985e+02 1.093659985e+02 2.798943538e+01 2.798943538e+01 1.265732657e+02 1.265732657e+02 1.38 4.615126096e+01 4.615126096e+01 9.968556401e+01 9.968556401e+01 2.529943720e+01 2.529943720e+01 1.163647374e+02 1.163647374e+02 1.40 4.185326935e+01 4.185326935e+01 9.088852887e+01 9.088852887e+01 2.287979979e+01 2.287979979e+01 1.069555271e+02 1.069555271e+02 1.42 3.798971825e+01 3.798971825e+01 8.289534276e+01 8.289534276e+01 2.069937218e+01 2.069937218e+01 9.828217628e+01 9.828217628e+01 1.44 3.451124459e+01 3.451124459e+01 7.563159620e+01 7.563159620e+01 1.873061563e+01 1.873061563e+01 9.027688039e+01 9.027688039e+01 1.46 3.137417078e+01 3.137417078e+01 6.902848617e+01 6.902848617e+01 1.694929334e+01 1.694929334e+01 8.289465543e+01 8.289465543e+01 1.48 2.853996067e+01 2.853996067e+01 6.302285858e+01 6.302285858e+01 1.533414669e+01 1.533414669e+01 7.609258918e+01 7.609258918e+01 1.50 2.597468913e+01 2.597468913e+01 5.755708395e+01 5.755708395e+01 1.386657475e+01 1.386657475e+01 6.982923118e+01 6.982923118e+01 1.52 2.364853453e+01 2.364853453e+01 5.257883275e+01 5.257883275e+01 1.253033680e+01 1.253033680e+01 6.406492117e+01 6.406492117e+01 1.54 2.153527544e+01 2.153527544e+01 4.804103399e+01 4.804103399e+01 1.131157105e+01 1.131157105e+01 5.876224049e+01 5.876224049e+01 1.56 1.961187874e+01 1.961187874e+01 4.390152920e+01 4.390152920e+01 1.019851200e+01 1.019851200e+01 5.388611491e+01 5.388611491e+01 1.58 1.785815053e+01 1.785815053e+01 4.012232497e+01 4.012232497e+01 9.180804528e+00 9.180804528e+00 4.940340421e+01 4.940340421e+01 1.60 1.625636602e+01 1.625636602e+01 3.666921311e+01 3.666921311e+01 8.249291229e+00 8.249291229e+00 4.528295702e+01 4.528295702e+01 1.62 1.479094263e+01 1.479094263e+01 3.351146054e+01 3.351146054e+01 7.395853947e+00 7.395853947e+00 4.149565953e+01 4.149565953e+01 1.64 1.344815568e+01 1.344815568e+01 3.062165329e+01 3.062165329e+01 6.613276249e+00 6.613276249e+00 3.801442755e+01 3.801442755e+01 1.66 1.221589213e+01 1.221589213e+01 2.797520604e+01 2.797520604e+01 5.895124718e+00 5.895124718e+00 3.481414008e+01 3.481414008e+01 1.68 1.108343861e+01 1.108343861e+01 2.554998565e+01 2.554998565e+01 5.235647332e+00 5.235647332e+00 3.187155726e+01 3.187155726e+01 1.70 1.004129888e+01 1.004129888e+01 2.332606780e+01 2.332606780e+01 4.629686512e+00 4.629686512e+00 2.916523344e+01 2.916523344e+01 1.72 9.081037302e+00 9.081037302e+00 2.128551462e+01 2.128551462e+01 4.072604988e+00 4.072604988e+00 2.667543688e+01 2.667543688e+01 1.74 8.195144660e+00 8.195144660e+00 1.941215935e+01 1.941215935e+01 3.560222777e+00 3.560222777e+00 2.438403304e+01 2.438403304e+01 1.76 7.376923679e+00 7.376923679e+00 1.769132995e+01 1.769132995e+01 3.088744417e+00 3.088744417e+00 2.227434010e+01 2.227434010e+01 1.78 6.620392886e+00 6.620392886e+00 1.610935285e+01 1.610935285e+01 2.654556105e+00 2.654556105e+00 2.033071801e+01 2.033071801e+01 1.80 5.920195841e+00 5.920195841e+00 1.465367326e+01 1.465367326e+01 2.254314588e+00 2.254314588e+00 1.853874354e+01 1.853874354e+01 1.82 5.271527582e+00 5.271527582e+00 1.331296675e+01 1.331296675e+01 1.885028656e+00 1.885028656e+00 1.688543719e+01 1.688543719e+01 1.84 4.670074642e+00 4.670074642e+00 1.207701735e+01 1.207701735e+01 1.544021451e+00 1.544021451e+00 1.535908573e+01 1.535908573e+01 1.86 4.111962056e+00 4.111962056e+00 1.093660256e+01 1.093660256e+01 1.228895916e+00 1.228895916e+00 1.394909861e+01 1.394909861e+01 1.88 3.593705912e+00 3.593705912e+00 9.883272208e+00 9.883272208e+00 9.375042808e-01 9.375042808e-01 1.264587864e+01 1.264587864e+01 1.90 3.112170559e+00 3.112170559e+00 8.909268531e+00 8.909268531e+00 6.679212282e-01 6.679212282e-01 1.144073152e+01 1.144073152e+01 1.92 2.664531834e+00 2.664531834e+00 8.007620210e+00 8.007620210e+00 4.184201850e-01 4.184201850e-01 1.032578646e+01 1.032578646e+01 1.94 2.248244993e+00 2.248244993e+00 7.172072379e+00 7.172072379e+00 1.874523906e-01 1.874523906e-01 9.293909376e+00 9.293909376e+00 1.96 1.861016367e+00 1.861016367e+00 6.397013952e+00 6.397013952e+00 -2.637156993e-02 -2.637156993e-02 8.338610357e+00 8.338610357e+00 1.98 1.500778177e+00 1.500778177e+00 5.677412686e+00 5.677412686e+00 -2.242981462e-01 -2.242981462e-01 7.453979525e+00 7.453979525e+00 2.00 1.165666171e+00 1.165666171e+00 5.008757167e+00 5.008757167e+00 -4.074453386e-01 -4.074453386e-01 6.634634558e+00 6.634634558e+00 2.02 8.539997238e-01 8.539997238e-01 4.387004889e+00 4.387004889e+00 -5.768155855e-01 -5.768155855e-01 5.875673491e+00 5.875673491e+00 2.04 5.642640301e-01 5.642640301e-01 3.808535646e+00 3.808535646e+00 -7.333072749e-01 -7.333072749e-01 5.172632107e+00 5.172632107e+00 2.06 2.950941816e-01 2.950941816e-01 3.270109674e+00 3.270109674e+00 -8.777250155e-01 -8.777250155e-01 4.521445487e+00 4.521445487e+00 2.08 4.526085881e-02 4.526085881e-02 2.768829978e+00 2.768829978e+00 -1.010789788e+00 -1.010789788e+00 3.918389203e+00 3.918389203e+00 2.10 -1.863435851e-01 -1.863435851e-01 2.302106980e+00 2.302106980e+00 -1.133152030e+00 -1.133152030e+00 3.359976254e+00 3.359976254e+00 2.12 -4.007358647e-01 -4.007358647e-01 1.867602381e+00 1.867602381e+00 -1.245411357e+00 -1.245411357e+00 2.842997853e+00 2.842997853e+00 2.14 -5.988776845e-01 -5.988776845e-01 1.463167605e+00 1.463167605e+00 -1.348130772e+00 -1.348130772e+00 2.364491434e+00 2.364491434e+00 2.16 -7.816829566e-01 -7.816829566e-01 1.086879023e+00 1.086879023e+00 -1.441816315e+00 -1.441816315e+00 1.921715499e+00 1.921715499e+00 2.18 -9.500200254e-01 -9.500200254e-01 7.371209571e-01 7.371209571e-01 -1.526922608e+00 -1.526922608e+00 1.512132550e+00 1.512132550e+00 2.20 -1.104713798e+00 -1.104713798e+00 4.124014065e-01 4.124014065e-01 -1.603974899e+00 -1.603974899e+00 1.133393436e+00 1.133393436e+00 2.22 -1.246547779e+00 -1.246547779e+00 1.113099888e-01 1.113099888e-01 -1.673432486e+00 -1.673432486e+00 7.833229759e-01 7.833229759e-01 2.24 -1.376266004e+00 -1.376266004e+00 -1.674860697e-01 -1.674860697e-01 -1.735728055e+00 -1.735728055e+00 4.599067526e-01 4.599067526e-01 2.26 -1.494574900e+00 -1.494574900e+00 -4.252458281e-01 -4.252458281e-01 -1.791272616e+00 -1.791272616e+00 1.612789446e-01 1.612789446e-01 2.28 -1.602145056e+00 -1.602145056e+00 -6.631584922e-01 -6.631584922e-01 -1.840456473e+00 -1.840456473e+00 -1.142888749e-01 -1.142888749e-01 2.30 -1.699612907e+00 -1.699612907e+00 -8.823494582e-01 -8.823494582e-01 -1.883650139e+00 -1.883650139e+00 -3.683980589e-01 -3.683980589e-01 2.32 -1.787582359e+00 -1.787582359e+00 -1.083887607e+00 -1.083887607e+00 -1.921205214e+00 -1.921205214e+00 -6.025324144e-01 -6.025324144e-01 2.34 -1.866626319e+00 -1.866626319e+00 -1.268788635e+00 -1.268788635e+00 -1.953455219e+00 -1.953455219e+00 -8.180669918e-01 -8.180669918e-01 2.36 -1.937288175e+00 -1.937288175e+00 -1.438017481e+00 -1.438017481e+00 -1.980716390e+00 -1.980716390e+00 -1.016276210e+00 -1.016276210e+00 2.38 -2.000083200e+00 -2.000083200e+00 -1.592490648e+00 -1.592490648e+00 -2.003288432e+00 -2.003288432e+00 -1.198341366e+00 -1.198341366e+00 2.40 -2.055499889e+00 -2.055499889e+00 -1.733078428e+00 -1.733078428e+00 -2.021455237e+00 -2.021455237e+00 -1.365332714e+00 -1.365332714e+00 2.42 -2.104001244e+00 -2.104001244e+00 -1.860607027e+00 -1.860607027e+00 -2.035485560e+00 -2.035485560e+00 -1.518158316e+00 -1.518158316e+00 2.44 -2.146025994e+00 -2.146025994e+00 -1.975860609e+00 -1.975860609e+00 -2.045633666e+00 -2.045633666e+00 -1.657654733e+00 -1.657654733e+00 2.46 -2.181989763e+00 -2.181989763e+00 -2.079583237e+00 -2.079583237e+00 -2.052139931e+00 -2.052139931e+00 -1.784612738e+00 -1.784612738e+00 2.48 -2.212286181e+00 -2.212286181e+00 -2.172480747e+00 -2.172480747e+00 -2.055231415e+00 -2.055231415e+00 -1.899779498e+00 -1.899779498e+00 2.50 -2.237287949e+00 -2.237287949e+00 -2.255222529e+00 -2.255222529e+00 -2.055122399e+00 -2.055122399e+00 -2.003860688e+00 -2.003860688e+00 2.52 -2.257347849e+00 -2.257347849e+00 -2.328443235e+00 -2.328443235e+00 -2.052014875e+00 -2.052014875e+00 -2.097522526e+00 -2.097522526e+00 2.54 -2.272799716e+00 -2.272799716e+00 -2.392744416e+00 -2.392744416e+00 -2.046099012e+00 -2.046099012e+00 -2.181393900e+00 -2.181393900e+00 2.56 -2.283959357e+00 -2.283959357e+00 -2.448696079e+00 -2.448696079e+00 -2.037553575e+00 -2.037553575e+00 -2.256069929e+00 -2.256069929e+00 2.58 -2.291125433e+00 -2.291125433e+00 -2.496838185e+00 -2.496838185e+00 -2.026546303e+00 -2.026546303e+00 -2.322115353e+00 -2.322115353e+00 2.60 -2.294580298e+00 -2.294580298e+00 -2.537682074e+00 -2.537682074e+00 -2.013234245e+00 -2.013234245e+00 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