# 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 = S2SeTe # 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 nan nan 0.90 nan nan 0.92 nan nan 0.94 1.929624030e+04 1.929624028e+04 0.96 1.693874926e+04 1.693874924e+04 0.98 1.491576341e+04 1.491576339e+04 1.00 1.317944401e+04 1.317944399e+04 1.02 1.168880412e+04 1.168880411e+04 1.04 1.040668790e+04 1.040668788e+04 1.06 9.296129832e+03 9.296129821e+03 1.08 8.322246302e+03 8.322246292e+03 1.10 7.458043528e+03 7.458043518e+03 1.12 6.686384197e+03 6.686384188e+03 1.14 5.996612244e+03 5.996612235e+03 1.16 5.380384987e+03 5.380384980e+03 1.18 4.829503533e+03 4.829503527e+03 1.20 4.335821767e+03 4.335821762e+03 1.22 3.892251665e+03 3.892251661e+03 1.24 3.493504279e+03 3.493504274e+03 1.26 3.136095374e+03 3.136095370e+03 1.28 2.817574714e+03 2.817574710e+03 1.30 2.535534369e+03 2.535534366e+03 1.32 2.287169786e+03 2.287169783e+03 1.34 2.069305479e+03 2.069305476e+03 1.36 1.878541957e+03 1.878541955e+03 1.38 1.711427333e+03 1.711427331e+03 1.40 1.564595981e+03 1.564595979e+03 1.42 1.434783684e+03 1.434783682e+03 1.44 1.318800778e+03 1.318800778e+03 1.46 1.213703007e+03 1.213703010e+03 1.48 1.117102896e+03 1.117102902e+03 1.50 1.027376875e+03 1.027376874e+03 1.52 9.436137074e+02 9.436137079e+02 1.54 8.653772359e+02 8.653772374e+02 1.56 7.924681641e+02 7.924681705e+02 1.58 7.247589574e+02 7.247589566e+02 1.60 6.621154212e+02 6.621154204e+02 1.62 6.043770362e+02 6.043770356e+02 1.64 5.513592272e+02 5.513592266e+02 1.66 5.028620972e+02 5.028620967e+02 1.68 4.586811196e+02 4.586811192e+02 1.70 4.186150220e+02 4.186150217e+02 1.72 3.824646663e+02 3.824646660e+02 1.74 3.500215529e+02 3.500215528e+02 1.76 3.210543638e+02 3.210543637e+02 1.78 2.953014201e+02 2.953014197e+02 1.80 2.724674776e+02 2.724674774e+02 1.82 2.522241003e+02 2.522241003e+02 1.84 2.342158582e+02 2.342158581e+02 1.86 2.180737117e+02 2.180737115e+02 1.88 2.034361839e+02 2.034361838e+02 1.90 1.899768057e+02 1.899768056e+02 1.92 1.774316761e+02 1.774316759e+02 1.94 1.656165464e+02 1.656165463e+02 1.96 1.544244870e+02 1.544244868e+02 1.98 1.438059154e+02 1.438059152e+02 2.00 1.337427203e+02 1.337427201e+02 2.02 1.242275266e+02 1.242275264e+02 2.04 1.152537894e+02 1.152537892e+02 2.06 1.068137188e+02 1.068137186e+02 2.08 9.889799987e+01 9.889799963e+01 2.10 9.149557869e+01 9.149557845e+01 2.12 8.459344994e+01 8.459344970e+01 2.14 7.817645424e+01 7.817645400e+01 2.16 7.222709500e+01 7.222709493e+01 2.18 6.672538855e+01 6.672538839e+01 2.20 6.164877067e+01 6.164877060e+01 2.22 5.697208754e+01 5.697208748e+01 2.24 5.266771602e+01 5.266771578e+01 2.26 4.870586382e+01 4.870586376e+01 2.28 4.505510747e+01 4.505510732e+01 2.30 4.168322377e+01 4.168322363e+01 2.32 3.855833050e+01 3.855833036e+01 2.34 3.565028433e+01 3.565028412e+01 2.36 3.293215955e+01 3.293215938e+01 2.38 3.038148088e+01 3.038148077e+01 2.40 2.798078878e+01 2.798078861e+01 2.42 2.571722385e+01 2.571722373e+01 2.44 2.358126702e+01 2.358126687e+01 2.46 2.156531970e+01 2.156531962e+01 2.48 1.966283862e+01 1.966283855e+01 2.50 1.786800657e+01 1.786800650e+01 2.52 1.617550272e+01 1.617550266e+01 2.54 1.458030160e+01 1.458030153e+01 2.56 1.307762773e+01 1.307762767e+01 2.58 1.166306109e+01 1.166306104e+01 2.60 1.033268327e+01 1.033268326e+01 2.62 9.083187551e+00 9.083187547e+00 2.64 7.911925817e+00 7.911925812e+00 2.66 6.816869340e+00 6.816869335e+00 2.68 5.796472266e+00 5.796472260e+00 2.70 4.849460103e+00 4.849460097e+00 2.72 3.974606089e+00 3.974606084e+00 2.74 3.170572037e+00 3.170572017e+00 2.76 2.435846643e+00 2.435846625e+00 2.78 1.768743207e+00 1.768743190e+00 2.80 1.167403161e+00 1.167403145e+00 2.82 6.297921683e-01 6.297921535e-01 2.84 1.536953241e-01 1.536953105e-01 2.86 -2.632858445e-01 -2.632858570e-01 2.88 -6.237340466e-01 -6.237340616e-01 2.90 -9.304143112e-01 -9.304143101e-01 2.92 -1.186268743e+00 -1.186268756e+00 2.94 -1.394408036e+00 -1.394408049e+00 2.96 -1.558098857e+00 -1.558098860e+00 2.98 -1.680746974e+00 -1.680746968e+00 3.00 -1.765875629e+00 -1.765875630e+00 3.02 -1.817098910e+00 -1.817098909e+00 3.04 -1.838089814e+00 -1.838089814e+00 3.06 -1.832543111e+00 -1.832543111e+00 3.08 -1.804133027e+00 -1.804133026e+00 3.10 -1.756466303e+00 -1.756466303e+00 3.12 -1.693031472e+00 -1.693031472e+00 3.14 -1.617145713e+00 -1.617145713e+00 3.16 -1.531901309e+00 -1.531901309e+00 3.18 -1.440114418e+00 -1.440114418e+00 3.20 -1.344279718e+00 -1.344279718e+00 3.22 -1.246535229e+00 -1.246535229e+00 3.24 -1.148642151e+00 -1.148642151e+00 3.26 -1.051984469e+00 -1.051984469e+00 3.28 -9.575919506e-01 -9.575919506e-01 3.30 -8.661873855e-01 -8.661873855e-01 3.32 -7.782542943e-01 -7.782542943e-01 3.34 -6.941155845e-01 -6.941155845e-01 3.36 -6.140090406e-01 -6.140090406e-01 3.38 -5.381460264e-01 -5.381460264e-01 3.40 -4.667474434e-01 -4.667474434e-01 3.42 -4.000605291e-01 -4.000605291e-01 3.44 -3.383601253e-01 -3.383601253e-01 3.46 -2.819298988e-01 -2.819298988e-01 3.48 -2.310223972e-01 -2.310223972e-01 3.50 -1.858127458e-01 -1.858127458e-01 3.52 -1.463653902e-01 -1.463653902e-01 3.54 -1.126197109e-01 -1.126197109e-01 3.56 -8.438773583e-02 -8.438773583e-02 3.58 -6.135840361e-02 -6.135840361e-02 3.60 -4.310778835e-02 -4.310778835e-02 3.62 -2.911612520e-02 -2.911612520e-02 3.64 -1.879218820e-02 -1.879218820e-02 3.66 -1.150470312e-02 -1.150470312e-02 3.68 -6.619050154e-03 -6.619050154e-03 3.70 -3.535630314e-03 -3.535630314e-03 3.72 -1.724454836e-03 -1.724454836e-03 3.74 -7.498176308e-04 -7.498176308e-04 3.76 -2.805665711e-04 -2.805665711e-04 3.78 -8.572761757e-05 -8.572761757e-05 3.80 -1.979016366e-05 -1.979016366e-05 3.82 -3.068485465e-06 -3.068485465e-06 3.84 -2.645801590e-07 -2.645801590e-07 3.86 -9.134975865e-09 -9.134975865e-09 3.88 -6.729164682e-11 -6.729164682e-11 3.90 -2.663868584e-14 -2.663868584e-14 3.92 -1.380614327e-20 -1.380614327e-20 3.94 -4.139661467e-36 -4.139661467e-36 3.96 -1.245324126e-137 -1.245324126e-137 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 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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 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 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