# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = HgSZn2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 1.511896453e+04 1.511896455e+04 0.88 1.315568004e+04 1.315568006e+04 0.90 1.148389954e+04 1.148389956e+04 0.92 1.005110084e+04 1.005110085e+04 0.94 8.821897327e+03 8.821897339e+03 0.96 7.768185577e+03 7.768185588e+03 0.98 6.861197086e+03 6.861197096e+03 1.00 6.073459643e+03 6.073459652e+03 1.02 5.382856414e+03 5.382856422e+03 1.04 4.774419524e+03 4.774419531e+03 1.06 4.237832536e+03 4.237832544e+03 1.08 3.764277239e+03 3.764277244e+03 1.10 3.346244703e+03 3.346244709e+03 1.12 2.977436078e+03 2.977436082e+03 1.14 2.652086761e+03 2.652086767e+03 1.16 2.364959984e+03 2.364959989e+03 1.18 2.111746190e+03 2.111746194e+03 1.20 1.888961672e+03 1.888961676e+03 1.22 1.693585531e+03 1.693585534e+03 1.24 1.522834614e+03 1.522834617e+03 1.26 1.374008333e+03 1.374008336e+03 1.28 1.244374517e+03 1.244374519e+03 1.30 1.131060969e+03 1.131060971e+03 1.32 1.031128921e+03 1.031128923e+03 1.34 9.418008908e+02 9.418008923e+02 1.36 8.607474829e+02 8.607474843e+02 1.38 7.863474243e+02 7.863474252e+02 1.40 7.176945273e+02 7.176945279e+02 1.42 6.542912646e+02 6.542912653e+02 1.44 5.957567775e+02 5.957567788e+02 1.46 5.417472276e+02 5.417472282e+02 1.48 4.919843300e+02 4.919843309e+02 1.50 4.462727239e+02 4.462727247e+02 1.52 4.044696143e+02 4.044696149e+02 1.54 3.664336758e+02 3.664336764e+02 1.56 3.319996833e+02 3.319996838e+02 1.58 3.009752955e+02 3.009752960e+02 1.60 2.731426983e+02 2.731426988e+02 1.62 2.482620758e+02 2.482620761e+02 1.64 2.260768532e+02 2.260768535e+02 1.66 2.063203181e+02 2.063203183e+02 1.68 1.887230122e+02 1.887230124e+02 1.70 1.730201531e+02 1.730201534e+02 1.72 1.589581415e+02 1.589581417e+02 1.74 1.463003846e+02 1.463003848e+02 1.76 1.348355411e+02 1.348355412e+02 1.78 1.243873331e+02 1.243873333e+02 1.80 1.148181929e+02 1.148181931e+02 1.82 1.060248632e+02 1.060248633e+02 1.84 9.792964500e+01 9.792964513e+01 1.86 9.046815615e+01 9.046815628e+01 1.88 8.357911882e+01 8.357911891e+01 1.90 7.720237348e+01 7.720237357e+01 1.92 7.128224018e+01 7.128224028e+01 1.94 6.577146911e+01 6.577146921e+01 1.96 6.063329683e+01 6.063329693e+01 1.98 5.584006252e+01 5.584006263e+01 2.00 5.136928572e+01 5.136928576e+01 2.02 4.720066480e+01 4.720066484e+01 2.04 4.331567515e+01 4.331567526e+01 2.06 3.969812427e+01 3.969812431e+01 2.08 3.633428582e+01 3.633428589e+01 2.10 3.321230312e+01 3.321230316e+01 2.12 3.032102468e+01 3.032102472e+01 2.14 2.764890866e+01 2.764890874e+01 2.16 2.518351775e+01 2.518351786e+01 2.18 2.291151145e+01 2.291151156e+01 2.20 2.081880569e+01 2.081880581e+01 2.22 1.889079243e+01 1.889079247e+01 2.24 1.711264629e+01 1.711264640e+01 2.26 1.546970107e+01 1.546970117e+01 2.28 1.394789802e+01 1.394789809e+01 2.30 1.253425604e+01 1.253425611e+01 2.32 1.121731233e+01 1.121731240e+01 2.34 9.987471273e+00 9.987471332e+00 2.36 8.837205448e+00 8.837205503e+00 2.38 7.761072185e+00 7.761072238e+00 2.40 6.755506227e+00 6.755506255e+00 2.42 5.818346275e+00 5.818346302e+00 2.44 4.948161703e+00 4.948161728e+00 2.46 4.143649895e+00 4.143649918e+00 2.48 3.403359998e+00 3.403360020e+00 2.50 2.725672570e+00 2.725672591e+00 2.52 2.108817976e+00 2.108817995e+00 2.54 1.550874062e+00 1.550874078e+00 2.56 1.049760910e+00 1.049760924e+00 2.58 6.032375301e-01 6.032375435e-01 2.60 2.089014884e-01 2.089015008e-01 2.62 -1.358083770e-01 -1.358083656e-01 2.64 -4.336055007e-01 -4.336054902e-01 2.66 -6.873449097e-01 -6.873449000e-01 2.68 -9.000077535e-01 -9.000077523e-01 2.70 -1.074680913e+00 -1.074680912e+00 2.72 -1.214530550e+00 -1.214530542e+00 2.74 -1.322770449e+00 -1.322770435e+00 2.76 -1.402624678e+00 -1.402624671e+00 2.78 -1.457285251e+00 -1.457285245e+00 2.80 -1.489865996e+00 -1.489865996e+00 2.82 -1.503354453e+00 -1.503354453e+00 2.84 -1.500564658e+00 -1.500564658e+00 2.86 -1.484093945e+00 -1.484093945e+00 2.88 -1.456287940e+00 -1.456287940e+00 2.90 -1.419217424e+00 -1.419217423e+00 2.92 -1.374669641e+00 -1.374669641e+00 2.94 -1.324154253e+00 -1.324154253e+00 2.96 -1.268921007e+00 -1.268921007e+00 2.98 -1.209984135e+00 -1.209984135e+00 3.00 -1.148150111e+00 -1.148150111e+00 3.02 -1.084051995e+00 -1.084051995e+00 3.04 -1.018200082e+00 -1.018200082e+00 3.06 -9.510535032e-01 -9.510535032e-01 3.08 -8.830968051e-01 -8.830968051e-01 3.10 -8.148885204e-01 -8.148885204e-01 3.12 -7.470584374e-01 -7.470584374e-01 3.14 -6.802643947e-01 -6.802643947e-01 3.16 -6.151460463e-01 -6.151460463e-01 3.18 -5.522988844e-01 -5.522988844e-01 3.20 -4.922614158e-01 -4.922614158e-01 3.22 -4.355049578e-01 -4.355049578e-01 3.24 -3.824237995e-01 -3.824237995e-01 3.26 -3.333260110e-01 -3.333260110e-01 3.28 -2.884254516e-01 -2.884254516e-01 3.30 -2.478356683e-01 -2.478356683e-01 3.32 -2.115665186e-01 -2.115665186e-01 3.34 -1.795244783e-01 -1.795244783e-01 3.36 -1.515176673e-01 -1.515176673e-01 3.38 -1.272665778e-01 -1.272665778e-01 3.40 -1.064212183e-01 -1.064212183e-01 3.42 -8.858478018e-02 -8.858478018e-02 3.44 -7.334285696e-02 -7.334285696e-02 3.46 -6.029568262e-02 -6.029568262e-02 3.48 -4.908896820e-02 -4.908896820e-02 3.50 -3.943730996e-02 -3.943730996e-02 3.52 -3.113392189e-02 -3.113392189e-02 3.54 -2.404297587e-02 -2.404297587e-02 3.56 -1.807663674e-02 -1.807663674e-02 3.58 -1.316583502e-02 -1.316583502e-02 3.60 -9.236659004e-03 -9.236659004e-03 3.62 -6.199023686e-03 -6.199023686e-03 3.64 -3.945510204e-03 -3.945510204e-03 3.66 -2.355143023e-03 -2.355143023e-03 3.68 -1.299441162e-03 -1.299441162e-03 3.70 -6.500370679e-04 -6.500370679e-04 3.72 -2.871971364e-04 -2.871971364e-04 3.74 -1.080522631e-04 -1.080522631e-04 3.76 -3.285168781e-05 -3.285168781e-05 3.78 -7.466474049e-06 -7.466474049e-06 3.80 -1.123763355e-06 -1.123763355e-06 3.82 -9.175944899e-08 -9.175944899e-08 3.84 -2.856711708e-09 -2.856711708e-09 3.86 -1.703314006e-11 -1.703314006e-11 3.88 -4.132729198e-15 -4.132729198e-15 3.90 -5.193287909e-22 -5.193287909e-22 3.92 -2.095318959e-40 -2.095318959e-40 3.94 -7.309167291e-242 -7.309167291e-242 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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