# 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 = CuSFeS2 # 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 7.781835371e+02 0.92 7.251598362e+02 0.94 6.778429874e+02 0.96 6.346737356e+02 0.98 5.946042761e+02 1.00 5.569510682e+02 1.02 5.212841376e+02 1.04 4.865640853e+02 1.06 4.508606012e+02 1.08 4.151321970e+02 1.10 3.802140087e+02 1.12 3.466810514e+02 1.14 3.149099511e+02 1.16 2.851275531e+02 1.18 2.574489155e+02 1.20 2.319067070e+02 1.22 2.084741997e+02 1.24 1.870832137e+02 1.26 1.676373995e+02 1.28 1.500224462e+02 1.30 1.341138934e+02 1.32 1.197829452e+02 1.34 1.069004979e+02 1.36 9.534028077e+01 1.38 8.498124078e+01 1.40 7.570893289e+01 1.42 6.741611957e+01 1.44 6.000332630e+01 1.46 5.337920985e+01 1.48 4.746043278e+01 1.50 4.217137288e+01 1.52 3.744373652e+01 1.54 3.321633532e+01 1.56 2.943457927e+01 1.58 2.604962125e+01 1.60 2.301784871e+01 1.62 2.030045912e+01 1.64 1.786324472e+01 1.66 1.567591692e+01 1.68 1.371158401e+01 1.70 1.194640872e+01 1.72 1.035929239e+01 1.74 8.931567067e+00 1.76 7.646629264e+00 1.78 6.489464466e+00 1.80 5.446621453e+00 1.82 4.506189827e+00 1.84 3.657629920e+00 1.86 2.891614804e+00 1.88 2.199727430e+00 1.90 1.574351628e+00 1.92 1.008801713e+00 1.94 4.972278467e-01 1.96 3.451803348e-02 1.98 -3.838034049e-01 2.00 -7.617327976e-01 2.02 -1.102886897e+00 2.04 -1.410541893e+00 2.06 -1.687666375e+00 2.08 -1.936951094e+00 2.10 -2.160835854e+00 2.12 -2.361533773e+00 2.14 -2.541053149e+00 2.16 -2.701138896e+00 2.18 -2.843157370e+00 2.20 -2.968347142e+00 2.22 -3.077874962e+00 2.24 -3.172839573e+00 2.26 -3.254275345e+00 2.28 -3.323155711e+00 2.30 -3.380396434e+00 2.32 -3.426858714e+00 2.34 -3.463352131e+00 2.36 -3.490637434e+00 2.38 -3.509429239e+00 2.40 -3.520402494e+00 2.42 -3.524208221e+00 2.44 -3.521474986e+00 2.46 -3.512790790e+00 2.48 -3.498653823e+00 2.50 -3.479369025e+00 2.52 -3.455309633e+00 2.54 -3.427088164e+00 2.56 -3.395102735e+00 2.58 -3.359725364e+00 2.60 -3.321303459e+00 2.62 -3.280161212e+00 2.64 -3.236600933e+00 2.66 -3.190904308e+00 2.68 -3.143333589e+00 2.70 -3.094132725e+00 2.72 -3.043528432e+00 2.74 -2.991731199e+00 2.76 -2.938936256e+00 2.78 -2.885324470e+00 2.80 -2.831063208e+00 2.82 -2.776307147e+00 2.84 -2.721199040e+00 2.86 -2.665870446e+00 2.88 -2.610442407e+00 2.90 -2.555026105e+00 2.92 -2.499724822e+00 2.94 -2.444665644e+00 2.96 -2.390047817e+00 2.98 -2.336133605e+00 3.00 -2.283194480e+00 3.02 -2.231382401e+00 3.04 -2.180474022e+00 3.06 -2.129425879e+00 3.08 -2.077665329e+00 3.10 -2.026589614e+00 3.12 -1.976250098e+00 3.14 -1.926679050e+00 3.16 -1.877904637e+00 3.18 -1.829951204e+00 3.20 -1.782839549e+00 3.22 -1.736587178e+00 3.24 -1.691208541e+00 3.26 -1.646715263e+00 3.28 -1.603116349e+00 3.30 -1.560418390e+00 3.32 -1.518625746e+00 3.34 -1.477740724e+00 3.36 -1.437763742e+00 3.38 -1.398693483e+00 3.40 -1.360527044e+00 3.42 -1.323260068e+00 3.44 -1.286886874e+00 3.46 -1.251400577e+00 3.48 -1.216793197e+00 3.50 -1.183055769e+00 3.52 -1.150178435e+00 3.54 -1.118150538e+00 3.56 -1.086960710e+00 3.58 -1.056596947e+00 3.60 -1.027046685e+00 3.62 -9.982968729e-01 3.64 -9.703340302e-01 3.66 -9.431443121e-01 3.68 -9.167135631e-01 3.70 -8.910273690e-01 3.72 -8.660711048e-01 3.74 -8.418299789e-01 3.76 -8.182890744e-01 3.78 -7.954333866e-01 3.80 -7.732478585e-01 3.82 -7.517174123e-01 3.84 -7.308269796e-01 3.86 -7.105615282e-01 3.88 -6.909060873e-01 3.90 -6.718457698e-01 3.92 -6.533657933e-01 3.94 -6.354514992e-01 3.96 -6.180883691e-01 3.98 -6.012620409e-01 4.00 -5.849583226e-01 4.02 -5.691632044e-01 4.04 -5.538628702e-01 4.06 -5.390437073e-01 4.08 -5.246923153e-01 4.10 -5.107955133e-01 4.12 -4.973407965e-01 4.14 -4.843377319e-01 4.16 -4.718768577e-01 4.18 -4.601605855e-01 4.20 -4.495172747e-01 4.22 -4.404019220e-01 4.24 -4.333619141e-01 4.26 -4.289133872e-01 4.28 -4.272148622e-01 4.30 -4.273665734e-01 4.32 -4.262295877e-01 4.34 -4.188860817e-01 4.36 -4.103570453e-01 4.38 -4.020645939e-01 4.40 -3.940016961e-01 4.42 -3.861614922e-01 4.44 -3.785372932e-01 4.46 -3.711225785e-01 4.48 -3.639109949e-01 4.50 -3.568963541e-01 4.52 -3.500726309e-01 4.54 -3.434339607e-01 4.56 -3.369746376e-01 4.58 -3.306891115e-01 4.60 -3.245719860e-01 4.62 -3.186180155e-01 4.64 -3.128221025e-01 4.66 -3.071792951e-01 4.68 -3.016847840e-01 4.70 -2.963339001e-01 4.72 -2.911221108e-01 4.74 -2.860450183e-01 4.76 -2.810935309e-01 4.78 -2.761652841e-01 4.80 -2.709430805e-01 4.82 -2.648859989e-01 4.84 -2.572260682e-01 4.86 -2.469397403e-01 4.88 -2.326878411e-01 4.90 -2.127394239e-01 4.92 -1.849540518e-01 4.94 -1.470429808e-01 4.96 -9.771071833e-02 4.98 -4.051436298e-02 5.00 -5.529855586e-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