# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = AlSi2 # 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 nan 0.92 nan 0.94 nan 0.96 2.461223563e+02 0.98 2.246835898e+02 1.00 2.053374700e+02 1.02 1.879713301e+02 1.04 1.723536158e+02 1.06 1.582598424e+02 1.08 1.455738454e+02 1.10 1.342432233e+02 1.12 1.239859398e+02 1.14 1.148686398e+02 1.16 1.065850248e+02 1.18 9.900048920e+01 1.20 9.206308685e+01 1.22 8.575343167e+01 1.24 8.006226417e+01 1.26 7.497060274e+01 1.28 7.041192391e+01 1.30 6.631361793e+01 1.32 6.260036319e+01 1.34 5.925042144e+01 1.36 5.624021546e+01 1.38 5.354894758e+01 1.40 5.113976017e+01 1.42 4.898013568e+01 1.44 4.703360054e+01 1.46 4.527614034e+01 1.48 4.368629191e+01 1.50 4.224878528e+01 1.52 4.095784555e+01 1.54 3.980304889e+01 1.56 3.875492819e+01 1.58 3.778786799e+01 1.60 3.690606945e+01 1.62 3.607286624e+01 1.64 3.528806314e+01 1.66 3.455713540e+01 1.68 3.387956093e+01 1.70 3.325018435e+01 1.72 3.266906282e+01 1.74 3.213068694e+01 1.76 3.162566799e+01 1.78 3.114496347e+01 1.80 3.068026777e+01 1.82 3.016966845e+01 1.84 2.974278806e+01 1.86 2.933510553e+01 1.88 2.894882016e+01 1.90 2.323295997e+01 1.92 1.807771883e+01 1.94 1.393478828e+01 1.96 1.067406433e+01 1.98 8.097795649e+00 2.00 6.051367574e+00 2.02 4.389429956e+00 2.04 3.001837504e+00 2.06 1.817168225e+00 2.08 7.883354667e-01 2.10 -1.195918373e-01 2.12 -9.085617653e-01 2.14 -1.573233219e+00 2.16 -2.111080640e+00 2.18 -2.520662906e+00 2.20 -2.810455120e+00 2.22 -2.991810523e+00 2.24 -3.116074884e+00 2.26 -3.207984033e+00 2.28 -3.282744147e+00 2.30 -3.353111361e+00 2.32 -3.424212285e+00 2.34 -3.494619629e+00 2.36 -3.560628341e+00 2.38 -3.616134761e+00 2.40 -3.658310440e+00 2.42 -3.688146571e+00 2.44 -3.709639511e+00 2.46 -3.732069757e+00 2.48 -3.750594572e+00 2.50 -3.765822316e+00 2.52 -3.778150172e+00 2.54 -3.787976880e+00 2.56 -3.796069366e+00 2.58 -3.803663320e+00 2.60 -3.811427255e+00 2.62 -3.819322352e+00 2.64 -3.826739984e+00 2.66 -3.832341572e+00 2.68 -3.833924513e+00 2.70 -3.829455832e+00 2.72 -3.818127355e+00 2.74 -3.799628340e+00 2.76 -3.774307637e+00 2.78 -3.743950587e+00 2.80 -3.711044028e+00 2.82 -3.677716603e+00 2.84 -3.644841250e+00 2.86 -3.610153216e+00 2.88 -3.570792158e+00 2.90 -3.524040176e+00 2.92 -3.467625409e+00 2.94 -3.403918866e+00 2.96 -3.338523393e+00 2.98 -3.277592015e+00 3.00 -3.227044092e+00 3.02 -3.178970636e+00 3.04 -3.110864055e+00 3.06 -3.009874690e+00 3.08 -2.882768262e+00 3.10 -2.753682855e+00 3.12 -2.634759105e+00 3.14 -2.528149194e+00 3.16 -2.435514974e+00 3.18 -2.354331807e+00 3.20 -2.279624744e+00 3.22 -2.205196956e+00 3.24 -2.122932915e+00 3.26 -2.022831542e+00 3.28 -1.898373806e+00 3.30 -1.750519783e+00 3.32 -1.581299066e+00 3.34 -1.396328778e+00 3.36 -1.205075667e+00 3.38 -1.037096572e+00 3.40 -9.391465024e-01 3.42 -8.861207960e-01 3.44 -8.347091742e-01 3.46 -7.846578287e-01 3.48 -7.340820930e-01 3.50 -6.779967864e-01 3.52 -5.617120845e-01 3.54 -1.658301165e+00 3.56 -4.900261121e+00 3.58 -7.974813276e+00 3.60 -8.765740584e+00 3.62 -6.933962240e+00 3.64 -3.826217604e+00 3.66 -1.358976305e+00 3.68 -5.553254243e-01 3.70 -6.389641862e-01 3.72 -6.763390185e-01 3.74 -7.032539773e-01 3.76 -7.255385506e-01 3.78 -7.451522775e-01 3.80 -7.630960996e-01 3.82 -7.784106251e-01 3.84 -7.904393798e-01 3.86 -7.994950757e-01 3.88 -8.060261952e-01 3.90 -8.103710935e-01 3.92 -8.127950208e-01 3.94 -8.135153541e-01 3.96 -8.127172591e-01 3.98 -8.105633352e-01 4.00 -8.071999267e-01 4.02 -8.027612715e-01 4.04 -7.973715922e-01 4.06 -7.911459263e-01 4.08 -7.841895155e-01 4.10 -7.766145502e-01 4.12 -7.686442924e-01 4.14 -7.605269358e-01 4.16 -7.523628653e-01 4.18 -7.441975087e-01 4.20 -7.360897299e-01 4.22 -7.281161266e-01 4.24 -7.203742729e-01 4.26 -7.129859851e-01 4.28 -7.060999379e-01 4.30 -6.998932698e-01 4.32 -6.945714348e-01 4.34 -6.903650186e-01 4.36 -6.874539531e-01 4.38 -6.857076604e-01 4.40 -6.848798297e-01 4.42 -6.847016977e-01 4.44 -6.848956167e-01 4.46 -6.852045349e-01 4.48 -6.853717451e-01 4.50 -6.851369550e-01 4.52 -6.842389628e-01 4.54 -6.824162956e-01 4.56 -6.794053134e-01 4.58 -6.749365118e-01 4.60 -6.687289355e-01 4.62 -6.605900157e-01 4.64 -6.506324046e-01 4.66 -6.390233233e-01 4.68 -6.259266878e-01 4.70 -6.115086660e-01 4.72 -5.959428511e-01 4.74 -5.794443209e-01 4.76 -5.623278752e-01 4.78 -5.449584975e-01 4.80 -5.277466621e-01 4.82 -5.111512524e-01 4.84 -4.956723008e-01 4.86 -4.818270553e-01 4.88 -4.699138364e-01 4.90 -4.597698927e-01 4.92 -4.511472492e-01 4.94 -4.438039993e-01 4.96 -4.375350636e-01 4.98 -4.321888041e-01 5.00 -4.276724085e-01 5.02 -4.239453284e-01 5.04 -4.209033244e-01 5.06 -4.182724929e-01 5.08 -4.157423994e-01 5.10 -4.129779851e-01 5.12 -4.096202227e-01 5.14 -4.054514587e-01 5.16 -4.004572135e-01 5.18 -3.946199097e-01 5.20 -3.879112701e-01 5.22 -3.802987512e-01 5.24 -3.717500815e-01 5.26 -3.622354870e-01 5.28 -3.517276595e-01 5.30 -3.401973255e-01 5.32 -3.276087354e-01 5.34 -3.140775025e-01 5.36 -2.998387839e-01 5.38 -2.851018469e-01 5.40 -2.687833516e-01 5.42 -2.505801322e-01 5.44 -2.299921603e-01 5.46 -2.059708803e-01 5.48 -1.766483512e-01 5.50 -1.075032038e-01 5.52 -1.477245755e-01 5.54 -5.753286588e-01 5.56 -1.456309579e+00 5.58 -2.643036630e+00 5.60 -3.828611979e+00 5.62 -4.650308413e+00 5.64 -4.897420648e+00 5.66 -4.576319922e+00 5.68 -3.825894251e+00 5.70 -2.852237542e+00 5.72 -1.865763665e+00 5.74 -1.032822415e+00 5.76 -4.475024899e-01 5.78 -1.254352939e-01 5.80 -1.646193372e-02 5.82 -3.100023214e-02 5.84 -7.247345665e-02 5.86 -8.632265458e-02 5.88 -9.401955620e-02 5.90 -9.879067420e-02 5.92 -1.007358530e-01 5.94 -1.005450555e-01 5.96 -9.868408705e-02 5.98 -9.544781553e-02 6.00 -9.103181734e-02