# 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 = CdSe2Zn # 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 nan nan 0.88 2.548492368e+04 2.548492382e+04 0.90 2.222350051e+04 2.222350063e+04 0.92 1.942139110e+04 1.942139121e+04 0.94 1.700382237e+04 1.700382247e+04 0.96 1.492175876e+04 1.492175884e+04 0.98 1.313384629e+04 1.313384637e+04 1.00 1.159784952e+04 1.159784959e+04 1.02 1.027458636e+04 1.027458642e+04 1.04 9.131824984e+03 9.131825041e+03 1.06 8.143341190e+03 8.143341243e+03 1.08 7.285240393e+03 7.285240443e+03 1.10 6.534062110e+03 6.534062155e+03 1.12 5.869809668e+03 5.869809702e+03 1.14 5.278459249e+03 5.278459288e+03 1.16 4.749641352e+03 4.749641383e+03 1.18 4.275045760e+03 4.275045788e+03 1.20 3.848717315e+03 3.848717340e+03 1.22 3.465979650e+03 3.465979673e+03 1.24 3.122312233e+03 3.122312254e+03 1.26 2.813596613e+03 2.813596633e+03 1.28 2.536714903e+03 2.536714921e+03 1.30 2.289432730e+03 2.289432747e+03 1.32 2.069603362e+03 2.069603378e+03 1.34 1.874765500e+03 1.874765515e+03 1.36 1.702194987e+03 1.702195000e+03 1.38 1.549067316e+03 1.549067320e+03 1.40 1.412677279e+03 1.412677284e+03 1.42 1.290644144e+03 1.290644147e+03 1.44 1.180932071e+03 1.180932080e+03 1.46 1.081696296e+03 1.081696299e+03 1.48 9.912249791e+02 9.912249748e+02 1.50 9.080582242e+02 9.080582353e+02 1.52 8.311385317e+02 8.311385379e+02 1.54 7.598061695e+02 7.598061751e+02 1.56 6.936538808e+02 6.936538859e+02 1.58 6.324183885e+02 6.324183932e+02 1.60 5.759275353e+02 5.759275396e+02 1.62 5.240401156e+02 5.240401195e+02 1.64 4.766035711e+02 4.766035737e+02 1.66 4.334430097e+02 4.334430120e+02 1.68 3.943601761e+02 3.943601790e+02 1.70 3.591328978e+02 3.591329003e+02 1.72 3.275159297e+02 3.275159320e+02 1.74 2.992440587e+02 2.992440604e+02 1.76 2.740361113e+02 2.740361133e+02 1.78 2.515991942e+02 2.515991956e+02 1.80 2.316354477e+02 2.316354490e+02 1.82 2.138549062e+02 2.138549075e+02 1.84 1.979921722e+02 1.979921734e+02 1.86 1.838153149e+02 1.838153161e+02 1.88 1.711169038e+02 1.711169048e+02 1.90 1.596950296e+02 1.596950306e+02 1.92 1.493458939e+02 1.493458947e+02 1.94 1.398730474e+02 1.398730482e+02 1.96 1.311030220e+02 1.311030227e+02 1.98 1.229006665e+02 1.229006672e+02 2.00 1.151773546e+02 1.151773553e+02 2.02 1.078844640e+02 1.078844647e+02 2.04 1.009958958e+02 1.009958965e+02 2.06 9.449461924e+01 9.449461942e+01 2.08 8.836746580e+01 8.836746620e+01 2.10 8.260281822e+01 8.260281840e+01 2.12 7.718921877e+01 7.718921894e+01 2.14 7.211446562e+01 7.211446618e+01 2.16 6.736512281e+01 6.736512296e+01 2.18 6.292638727e+01 6.292638761e+01 2.20 5.878210841e+01 5.878210883e+01 2.22 5.491488159e+01 5.491488172e+01 2.24 5.130622835e+01 5.130622880e+01 2.26 4.793687620e+01 4.793687658e+01 2.28 4.478712348e+01 4.478712390e+01 2.30 4.183727019e+01 4.183727046e+01 2.32 3.906805787e+01 3.906805813e+01 2.34 3.646105785e+01 3.646105807e+01 2.36 3.399896395e+01 3.399896416e+01 2.38 3.166581705e+01 3.166581725e+01 2.40 2.944726676e+01 2.944726695e+01 2.42 2.733096315e+01 2.733096334e+01 2.44 2.530701040e+01 2.530701058e+01 2.46 2.336825468e+01 2.336825472e+01 2.48 2.151020065e+01 2.151020070e+01 2.50 1.973049895e+01 1.973049900e+01 2.52 1.802813825e+01 1.802813829e+01 2.54 1.640265626e+01 1.640265630e+01 2.56 1.485366761e+01 1.485366765e+01 2.58 1.338073238e+01 1.338073242e+01 2.60 1.198335826e+01 1.198335832e+01 2.62 1.066100017e+01 1.066100023e+01 2.64 9.413050137e+00 9.413050191e+00 2.66 8.238826100e+00 8.238826150e+00 2.68 7.137560863e+00 7.137560910e+00 2.70 6.108391162e+00 6.108391206e+00 2.72 5.150346987e+00 5.150347027e+00 2.74 4.262341149e+00 4.262341204e+00 2.76 3.443159708e+00 3.443159712e+00 2.78 2.691452114e+00 2.691452118e+00 2.80 2.005723074e+00 2.005723078e+00 2.82 1.384324729e+00 1.384324741e+00 2.84 8.254501087e-01 8.254500874e-01 2.86 3.271280955e-01 3.271281000e-01 2.88 -1.127800846e-01 -1.127800874e-01 2.90 -4.965827328e-01 -4.965827353e-01 2.92 -8.267567544e-01 -8.267567566e-01 2.94 -1.105944794e+00 -1.105944796e+00 2.96 -1.336949276e+00 -1.336949277e+00 2.98 -1.522723365e+00 -1.522723367e+00 3.00 -1.666358496e+00 -1.666358497e+00 3.02 -1.771068210e+00 -1.771068210e+00 3.04 -1.840168101e+00 -1.840168102e+00 3.06 -1.877051764e+00 -1.877051764e+00 3.08 -1.885162713e+00 -1.885162713e+00 3.10 -1.867962465e+00 -1.867962465e+00 3.12 -1.828895115e+00 -1.828895115e+00 3.14 -1.771349020e+00 -1.771349020e+00 3.16 -1.698616483e+00 -1.698616483e+00 3.18 -1.613852678e+00 -1.613852678e+00 3.20 -1.520035419e+00 -1.520035419e+00 3.22 -1.419927740e+00 -1.419927740e+00 3.24 -1.316045522e+00 -1.316045522e+00 3.26 -1.210632510e+00 -1.210632510e+00 3.28 -1.105644769e+00 -1.105644769e+00 3.30 -1.002745781e+00 -1.002745781e+00 3.32 -9.033117884e-01 -9.033117884e-01 3.34 -8.084446653e-01 -8.084446653e-01 3.36 -7.189873459e-01 -7.189873459e-01 3.38 -6.355361430e-01 -6.355361430e-01 3.40 -5.584473607e-01 -5.584473607e-01 3.42 -4.878427454e-01 -4.878427454e-01 3.44 -4.236248364e-01 -4.236248364e-01 3.46 -3.655115288e-01 -3.655115288e-01 3.48 -3.130899386e-01 -3.130899386e-01 3.50 -2.658831783e-01 -2.658831783e-01 3.52 -2.234214989e-01 -2.234214989e-01 3.54 -1.853061822e-01 -1.853061822e-01 3.56 -1.512515439e-01 -1.512515439e-01 3.58 -1.210916715e-01 -1.210916715e-01 3.60 -9.474768937e-02 -9.474768937e-02 3.62 -7.216784480e-02 -7.216784480e-02 3.64 -5.326688895e-02 -5.326688895e-02 3.66 -3.788808386e-02 -3.788808386e-02 3.68 -2.579089303e-02 -2.579089303e-02 3.70 -1.665371973e-02 -1.665371973e-02 3.72 -1.008498546e-02 -1.008498546e-02 3.74 -5.641974341e-03 -5.641974341e-03 3.76 -2.857727666e-03 -2.857727666e-03 3.78 -1.274735408e-03 -1.274735408e-03 3.80 -4.815757888e-04 -4.815757888e-04 3.82 -1.455561194e-04 -1.455561194e-04 3.84 -3.228709637e-05 -3.228709637e-05 3.86 -4.580933050e-06 -4.580933050e-06 3.88 -3.292778715e-07 -3.292778715e-07 3.90 -7.804639476e-09 -7.804639476e-09 3.92 -2.511210752e-11 -2.511210752e-11 3.94 -1.241810042e-15 -1.241810042e-15 3.96 -7.348174536e-25 -7.348174536e-25 3.98 -1.062858113e-58 -1.062858113e-58 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 0.000000000e+00 0.000000000e+00 5.22 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