# 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 = MgS2SiS # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 3.136601312e+02 0.92 2.930949239e+02 0.94 2.741342313e+02 0.96 2.566280582e+02 0.98 2.404428817e+02 1.00 2.254592654e+02 1.02 2.114005256e+02 1.04 1.978108498e+02 1.06 1.847814542e+02 1.08 1.723900344e+02 1.10 1.606796757e+02 1.12 1.496677406e+02 1.14 1.393527947e+02 1.16 1.297199816e+02 1.18 1.207451613e+02 1.20 1.123980772e+02 1.22 1.046447551e+02 1.24 9.744929960e+01 1.26 9.077528364e+01 1.28 8.456617453e+01 1.30 7.876414265e+01 1.32 7.335013780e+01 1.34 6.830331913e+01 1.36 6.360165862e+01 1.38 5.922284525e+01 1.40 5.514491489e+01 1.42 5.134667308e+01 1.44 4.780796241e+01 1.46 4.450981632e+01 1.48 4.143452999e+01 1.50 3.856567270e+01 1.52 3.588806036e+01 1.54 3.338770148e+01 1.56 3.105172720e+01 1.58 2.886831291e+01 1.60 2.682659651e+01 1.62 2.491659742e+01 1.64 2.312913862e+01 1.66 2.145577329e+01 1.68 1.988871708e+01 1.70 1.842078628e+01 1.72 1.704534193e+01 1.74 1.575623985e+01 1.76 1.454778601e+01 1.78 1.341469691e+01 1.80 1.235206460e+01 1.82 1.135532563e+01 1.84 1.042023363e+01 1.86 9.542834967e+00 1.88 8.719447117e+00 1.90 7.946639318e+00 1.92 7.221215235e+00 1.94 6.540197280e+00 1.96 5.900812391e+00 1.98 5.300479008e+00 2.00 4.736795090e+00 2.02 4.207527029e+00 2.04 3.710599301e+00 2.06 3.244084791e+00 2.08 2.806195694e+00 2.10 2.395274899e+00 2.12 2.009787855e+00 2.14 1.648314826e+00 2.16 1.309543517e+00 2.18 9.922619439e-01 2.20 6.953456705e-01 2.22 4.177368994e-01 2.24 1.584367044e-01 2.26 -8.349799740e-02 2.28 -3.089574980e-01 2.30 -5.187853419e-01 2.32 -7.137861187e-01 2.34 -8.947280843e-01 2.36 -1.062344664e+00 2.38 -1.217335897e+00 2.40 -1.360369827e+00 2.42 -1.492083835e+00 2.44 -1.613085932e+00 2.46 -1.723955985e+00 2.48 -1.825246914e+00 2.50 -1.917485823e+00 2.52 -2.001175110e+00 2.54 -2.076793520e+00 2.56 -2.144797153e+00 2.58 -2.205620437e+00 2.60 -2.259677063e+00 2.62 -2.307360883e+00 2.64 -2.349046774e+00 2.66 -2.385091459e+00 2.68 -2.415834303e+00 2.70 -2.441598078e+00 2.72 -2.462689686e+00 2.74 -2.479400869e+00 2.76 -2.492008870e+00 2.78 -2.500777090e+00 2.80 -2.505955694e+00 2.82 -2.507782214e+00 2.84 -2.506482108e+00 2.86 -2.502269311e+00 2.88 -2.495346756e+00 2.90 -2.485906867e+00 2.92 -2.474132050e+00 2.94 -2.460195139e+00 2.96 -2.444259847e+00 2.98 -2.426481177e+00 3.00 -2.407005833e+00 3.02 -2.385972599e+00 3.04 -2.363512716e+00 3.06 -2.339750228e+00 3.08 -2.314802324e+00 3.10 -2.288779663e+00 3.12 -2.261786681e+00 3.14 -2.233921891e+00 3.16 -2.205278160e+00 3.18 -2.175942987e+00 3.20 -2.145998760e+00 3.22 -2.115523002e+00 3.24 -2.084588610e+00 3.26 -2.053264080e+00 3.28 -2.021613726e+00 3.30 -1.989697884e+00 3.32 -1.957573110e+00 3.34 -1.925292371e+00 3.36 -1.892905225e+00 3.38 -1.860457988e+00 3.40 -1.827993907e+00 3.42 -1.795553309e+00 3.44 -1.763173756e+00 3.46 -1.730890185e+00 3.48 -1.698735043e+00 3.50 -1.666738419e+00 3.52 -1.634928160e+00 3.54 -1.603329971e+00 3.56 -1.571967423e+00 3.58 -1.540862209e+00 3.60 -1.510035847e+00 3.62 -1.479505738e+00 3.64 -1.449288635e+00 3.66 -1.419399797e+00 3.68 -1.389853061e+00 3.70 -1.360660920e+00 3.72 -1.331834600e+00 3.74 -1.303384134e+00 3.76 -1.275318427e+00 3.78 -1.247645331e+00 3.80 -1.220371696e+00 3.82 -1.193503441e+00 3.84 -1.167045604e+00 3.86 -1.141002399e+00 3.88 -1.115377270e+00 3.90 -1.090172932e+00 3.92 -1.065391428e+00 3.94 -1.041034165e+00 3.96 -1.017101961e+00 3.98 -9.935950826e-01 4.00 -9.705132849e-01 4.02 -9.478558451e-01 4.04 -9.256215990e-01 4.06 -9.038089723e-01 4.08 -8.824160121e-01 4.10 -8.614404162e-01 4.12 -8.408782016e-01 4.14 -8.206645024e-01 4.16 -8.005422704e-01 4.18 -7.800512505e-01 4.20 -7.585592459e-01 4.22 -7.353064487e-01 4.24 -7.094864844e-01 4.26 -6.804257267e-01 4.28 -6.480129338e-01 4.30 -6.137185817e-01 4.32 -5.828039784e-01 4.34 -5.652423275e-01 4.36 -5.510695667e-01 4.38 -5.372042928e-01 4.40 -5.236420141e-01 4.42 -5.103781898e-01 4.44 -4.974082384e-01 4.46 -4.847275461e-01 4.48 -4.723314737e-01 4.50 -4.602153635e-01 4.52 -4.483745464e-01 4.54 -4.368043472e-01 4.56 -4.255000909e-01 4.58 -4.144571078e-01 4.60 -4.036707385e-01 4.62 -3.931363384e-01 4.64 -3.828492823e-01 4.66 -3.728049680e-01 4.68 -3.629988206e-01 4.70 -3.534262951e-01 4.72 -3.440828806e-01 4.74 -3.349641023e-01 4.76 -3.260588388e-01 4.78 -3.172287302e-01 4.80 -3.080538354e-01 4.82 -2.978455861e-01 4.84 -2.856778666e-01 4.86 -2.704028461e-01 4.88 -2.506511151e-01 4.90 -2.248347999e-01 4.92 -1.912232755e-01 4.94 -1.482864552e-01 4.96 -9.582814640e-02 4.98 -3.849892255e-02 5.00 -9.104483292e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00