# 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 = FeS2MgSSiS # 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 nan nan 0.96 nan nan 0.98 5.222309202e+02 5.222309202e+02 1.00 4.911408425e+02 4.911408425e+02 1.02 4.630356957e+02 4.630356957e+02 1.04 4.389248475e+02 4.389248475e+02 1.06 4.165000421e+02 4.165000421e+02 1.08 3.949231643e+02 3.949231643e+02 1.10 3.738473170e+02 3.738473170e+02 1.12 3.531014426e+02 3.531014426e+02 1.14 3.326319884e+02 3.326319884e+02 1.16 3.124600043e+02 3.124600043e+02 1.18 2.926501038e+02 2.926501038e+02 1.20 2.732883762e+02 2.732883762e+02 1.22 2.544671908e+02 2.544671908e+02 1.24 2.362752628e+02 2.362752628e+02 1.26 2.187911849e+02 2.187911849e+02 1.28 2.020798218e+02 2.020798218e+02 1.30 1.861907661e+02 1.861907661e+02 1.32 1.711581599e+02 1.711581599e+02 1.34 1.570013259e+02 1.570013259e+02 1.36 1.437260946e+02 1.437260946e+02 1.38 1.313265465e+02 1.313265465e+02 1.40 1.197867755e+02 1.197867755e+02 1.42 1.090825093e+02 1.090825093e+02 1.44 9.918289384e+01 9.918289384e+01 1.46 9.005222100e+01 9.005222100e+01 1.48 8.165132572e+01 8.165132572e+01 1.50 7.393880360e+01 7.393880360e+01 1.52 6.687205664e+01 6.687205664e+01 1.54 6.040829193e+01 6.040829193e+01 1.56 5.450523734e+01 5.450523734e+01 1.58 4.912153150e+01 4.912153150e+01 1.60 4.421716166e+01 4.421716166e+01 1.62 3.975383160e+01 3.975383160e+01 1.64 3.569535428e+01 3.569535428e+01 1.66 3.200765193e+01 3.200765193e+01 1.68 2.865876790e+01 2.865876790e+01 1.70 2.561891861e+01 2.561891861e+01 1.72 2.286049827e+01 2.286049827e+01 1.74 2.035803454e+01 2.035803454e+01 1.76 1.808805890e+01 1.808805890e+01 1.78 1.602885076e+01 1.602885076e+01 1.80 1.416047701e+01 1.416047701e+01 1.82 1.246480966e+01 1.246480966e+01 1.84 1.092541380e+01 1.092541380e+01 1.86 9.527428364e+00 9.527428364e+00 1.88 8.257343134e+00 8.257343134e+00 1.90 7.102892127e+00 7.102892127e+00 1.92 6.053094275e+00 6.053094275e+00 1.94 5.098146762e+00 5.098146762e+00 1.96 4.229285901e+00 4.229285901e+00 1.98 3.438619854e+00 3.438619854e+00 2.00 2.719027914e+00 2.719027914e+00 2.02 2.064086286e+00 2.064086286e+00 2.04 1.468001012e+00 1.468001012e+00 2.06 9.255474355e-01 9.255474355e-01 2.08 4.320154500e-01 4.320154500e-01 2.10 -1.684076951e-02 -1.684076951e-02 2.12 -4.248603115e-01 -4.248603115e-01 2.14 -7.955330195e-01 -7.955330195e-01 2.16 -1.131984597e+00 -1.131984597e+00 2.18 -1.436920475e+00 -1.436920475e+00 2.20 -1.712802229e+00 -1.712802229e+00 2.22 -1.961897935e+00 -1.961897935e+00 2.24 -2.186297860e+00 -2.186297860e+00 2.26 -2.387928881e+00 -2.387928881e+00 2.28 -2.568567665e+00 -2.568567665e+00 2.30 -2.729852771e+00 -2.729852771e+00 2.32 -2.873295763e+00 -2.873295763e+00 2.34 -3.000291373e+00 -3.000291373e+00 2.36 -3.112126850e+00 -3.112126850e+00 2.38 -3.209990531e+00 -3.209990531e+00 2.40 -3.294979705e+00 -3.294979705e+00 2.42 -3.368107829e+00 -3.368107829e+00 2.44 -3.430311167e+00 -3.430311167e+00 2.46 -3.482454863e+00 -3.482454863e+00 2.48 -3.525338540e+00 -3.525338540e+00 2.50 -3.559701432e+00 -3.559701432e+00 2.52 -3.586227097e+00 -3.586227097e+00 2.54 -3.605547758e+00 -3.605547758e+00 2.56 -3.618248276e+00 -3.618248276e+00 2.58 -3.624869820e+00 -3.624869820e+00 2.60 -3.625913228e+00 -3.625913228e+00 2.62 -3.621842100e+00 -3.621842100e+00 2.64 -3.613085649e+00 -3.613085649e+00 2.66 -3.600041313e+00 -3.600041313e+00 2.68 -3.583077168e+00 -3.583077168e+00 2.70 -3.562534141e+00 -3.562534141e+00 2.72 -3.538728050e+00 -3.538728050e+00 2.74 -3.511951482e+00 -3.511951482e+00 2.76 -3.482475522e+00 -3.482475522e+00 2.78 -3.450551342e+00 -3.450551342e+00 2.80 -3.416411670e+00 -3.416411670e+00 2.82 -3.380272139e+00 -3.380272139e+00 2.84 -3.342332531e+00 -3.342332531e+00 2.86 -3.302777924e+00 -3.302777924e+00 2.88 -3.261779750e+00 -3.261779750e+00 2.90 -3.219496774e+00 -3.219496774e+00 2.92 -3.176076023e+00 -3.176076023e+00 2.94 -3.131653357e+00 -3.131653357e+00 2.96 -3.086354718e+00 -3.086354718e+00 2.98 -3.040296465e+00 -3.040296465e+00 3.00 -2.993586121e+00 -2.993586121e+00 3.02 -2.946322969e+00 -2.946322969e+00 3.04 -2.898598599e+00 -2.898598599e+00 3.06 -2.850497419e+00 -2.850497419e+00 3.08 -2.802097113e+00 -2.802097113e+00 3.10 -2.753469072e+00 -2.753469072e+00 3.12 -2.704678783e+00 -2.704678783e+00 3.14 -2.655786187e+00 -2.655786187e+00 3.16 -2.606846003e+00 -2.606846003e+00 3.18 -2.557908024e+00 -2.557908024e+00 3.20 -2.509017384e+00 -2.509017384e+00 3.22 -2.460214793e+00 -2.460214793e+00 3.24 -2.411536751e+00 -2.411536751e+00 3.26 -2.363015729e+00 -2.363015729e+00 3.28 -2.314680324e+00 -2.314680324e+00 3.30 -2.266555385e+00 -2.266555385e+00 3.32 -2.218662109e+00 -2.218662109e+00 3.34 -2.171018106e+00 -2.171018106e+00 3.36 -2.123637421e+00 -2.123637421e+00 3.38 -2.076530524e+00 -2.076530524e+00 3.40 -2.029704248e+00 -2.029704248e+00 3.42 -1.983161666e+00 -1.983161666e+00 3.44 -1.936901911e+00 -1.936901911e+00 3.46 -1.890919895e+00 -1.890919895e+00 3.48 -1.845205938e+00 -1.845205938e+00 3.50 -1.799745236e+00 -1.799745236e+00 3.52 -1.754517164e+00 -1.754517164e+00 3.54 -1.709494316e+00 -1.709494316e+00 3.56 -1.664641207e+00 -1.664641207e+00 3.58 -1.619912492e+00 -1.619912492e+00 3.60 -1.575250487e+00 -1.575250487e+00 3.62 -1.530581661e+00 -1.530581661e+00 3.64 -1.485811551e+00 -1.485811551e+00 3.66 -1.440817183e+00 -1.440817183e+00 3.68 -1.395435390e+00 -1.395435390e+00 3.70 -1.349444015e+00 -1.349444015e+00 3.72 -1.302530031e+00 -1.302530031e+00 3.74 -1.254231708e+00 -1.254231708e+00 3.76 -1.203823903e+00 -1.203823903e+00 3.78 -1.150060661e+00 -1.150060661e+00 3.80 -1.090480099e+00 -1.090480099e+00 3.82 -1.018818336e+00 -1.018818336e+00 3.84 -9.024689346e-01 -9.024689346e-01 3.86 -7.083019259e-01 -7.083019259e-01 3.88 -6.558106349e-01 -6.558106349e-01 3.90 -6.122743407e-01 -6.122743407e-01 3.92 -5.735115185e-01 -5.735115185e-01 3.94 -5.380279684e-01 -5.380279684e-01 3.96 -5.050675382e-01 -5.050675382e-01 3.98 -4.741758522e-01 -4.741758522e-01 4.00 -4.450490363e-01 -4.450490363e-01 4.02 -4.174678341e-01 -4.174678341e-01 4.04 -3.912640357e-01 -3.912640357e-01 4.06 -3.663003789e-01 -3.663003789e-01 4.08 -3.424538228e-01 -3.424538228e-01 4.10 -3.195823423e-01 -3.195823423e-01 4.12 -2.969657647e-01 -2.969657647e-01 4.14 -2.762886773e-01 -2.762886773e-01 4.16 -2.565701641e-01 -2.565701641e-01 4.18 -2.377951509e-01 -2.377951509e-01 4.20 -2.200438668e-01 -2.200438668e-01 4.22 -2.034822586e-01 -2.034822586e-01 4.24 -1.883398982e-01 -1.883398982e-01 4.26 -1.748420414e-01 -1.748420414e-01 4.28 -1.630582201e-01 -1.630582201e-01 4.30 -1.526247174e-01 -1.526247174e-01 4.32 -1.423128856e-01 -1.423128856e-01 4.34 -1.301716554e-01 -1.301716554e-01 4.36 -1.179667402e-01 -1.179667402e-01 4.38 -1.062123986e-01 -1.062123986e-01 4.40 -9.489336693e-02 -9.489336693e-02 4.42 -8.399504033e-02 -8.399504033e-02 4.44 -7.350342237e-02 -7.350342237e-02 4.46 -6.340508118e-02 -6.340508118e-02 4.48 -5.368711099e-02 -5.368711099e-02 4.50 -4.433709810e-02 -4.433709810e-02 4.52 -3.534309054e-02 -3.534309054e-02 4.54 -2.669357091e-02 -2.669357091e-02 4.56 -1.837743194e-02 -1.837743194e-02 4.58 -1.038395429e-02 -1.038395429e-02 4.60 -2.702786436e-03 -2.702786436e-03 4.62 4.676073681e-03 4.676073681e-03 4.64 1.176229552e-02 1.176229552e-02 4.66 1.856523138e-02 1.856523138e-02 4.68 2.509393065e-02 2.509393065e-02 4.70 3.135715303e-02 3.135715303e-02 4.72 3.736338075e-02 3.736338075e-02 4.74 4.312082992e-02 4.312082992e-02 4.76 4.863390287e-02 4.863390287e-02 4.78 5.383361809e-02 5.383361809e-02 4.80 5.846277257e-02 5.846277257e-02 4.82 6.204133578e-02 6.204133578e-02 4.84 6.387158370e-02 6.387158370e-02 4.86 6.309605971e-02 6.309605971e-02 4.88 5.884331749e-02 5.884331749e-02 4.90 5.049981564e-02 5.049981564e-02 4.92 3.813732734e-02 3.813732734e-02 4.94 2.308745591e-02 2.308745591e-02 4.96 8.539470122e-03 8.539470122e-03 4.98 -3.607965865e-04 -3.607965865e-04 5.00 -1.286774542e-22 -1.273835711e-22 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 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00