# 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 = CuS2FeS # 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 5.428014641e+02 0.92 4.997077190e+02 0.94 4.604655488e+02 0.96 4.246937980e+02 0.98 3.920520492e+02 1.00 3.622359454e+02 1.02 3.349723032e+02 1.04 3.092336604e+02 1.06 2.830129048e+02 1.08 2.571429815e+02 1.10 2.323121231e+02 1.12 2.089454770e+02 1.14 1.872786074e+02 1.16 1.674130379e+02 1.18 1.493577863e+02 1.20 1.330599954e+02 1.22 1.184274794e+02 1.24 1.053450412e+02 1.26 9.368607844e+01 1.28 8.332068332e+01 1.30 7.412113497e+01 1.32 6.596545063e+01 1.34 5.873933267e+01 1.36 5.233738944e+01 1.38 4.666381601e+01 1.40 4.163237111e+01 1.42 3.716602180e+01 1.44 3.319638466e+01 1.46 2.966305648e+01 1.48 2.651289354e+01 1.50 2.369928373e+01 1.52 2.118144825e+01 1.54 1.892398867e+01 1.56 1.689626189e+01 1.58 1.507150676e+01 1.60 1.342633580e+01 1.62 1.194030547e+01 1.64 1.059553841e+01 1.66 9.376392844e+00 1.68 8.269175170e+00 1.70 7.261890014e+00 1.72 6.344023461e+00 1.74 5.506355548e+00 1.76 4.740771845e+00 1.78 4.039911062e+00 1.80 3.397217791e+00 1.82 2.806990498e+00 1.84 2.264275537e+00 1.86 1.764772608e+00 1.88 1.304751915e+00 1.90 8.809818445e-01 1.92 4.906655876e-01 1.94 1.313856336e-01 1.96 -1.989448299e-01 1.98 -5.021390861e-01 2.00 -7.798540700e-01 2.02 -1.033654454e+00 2.04 -1.265019664e+00 2.06 -1.475348173e+00 2.08 -1.665961601e+00 2.10 -1.838108735e+00 2.12 -1.992969200e+00 2.14 -2.131656693e+00 2.16 -2.255221597e+00 2.18 -2.364654300e+00 2.20 -2.460891791e+00 2.22 -2.544816446e+00 2.24 -2.617259896e+00 2.26 -2.679005738e+00 2.28 -2.730791997e+00 2.30 -2.773313463e+00 2.32 -2.807223905e+00 2.34 -2.833138175e+00 2.36 -2.851634192e+00 2.38 -2.863254829e+00 2.40 -2.868509689e+00 2.42 -2.867876783e+00 2.44 -2.861804116e+00 2.46 -2.850711165e+00 2.48 -2.834990278e+00 2.50 -2.815007968e+00 2.52 -2.791106121e+00 2.54 -2.763603104e+00 2.56 -2.732794781e+00 2.58 -2.698955418e+00 2.60 -2.662338492e+00 2.62 -2.623177360e+00 2.64 -2.581685814e+00 2.66 -2.538058467e+00 2.68 -2.492470953e+00 2.70 -2.445079910e+00 2.72 -2.396022664e+00 2.74 -2.345416550e+00 2.76 -2.293357731e+00 2.78 -2.239919343e+00 2.80 -2.185148660e+00 2.82 -2.129062861e+00 2.84 -2.071642656e+00 2.86 -2.012822579e+00 2.88 -1.952475813e+00 2.90 -1.890389636e+00 2.92 -1.826224715e+00 2.94 -1.759462051e+00 2.96 -1.689287535e+00 2.98 -1.614253097e+00 3.00 -1.531361005e+00 3.02 -1.432806298e+00 3.04 -1.280649726e+00 3.06 -1.037237960e+00 3.08 -9.744686188e-01 3.10 -9.213625486e-01 3.12 -8.732268706e-01 3.14 -8.284494731e-01 3.16 -7.862411175e-01 3.18 -7.461434800e-01 3.20 -7.078611740e-01 3.22 -6.711896469e-01 3.24 -6.359794516e-01 3.26 -6.021166843e-01 3.28 -5.695114558e-01 3.30 -5.380907041e-01 3.32 -5.077935073e-01 3.34 -4.785679172e-01 3.36 -4.503687547e-01 3.38 -4.231560379e-01 3.40 -3.968938380e-01 3.42 -3.715494325e-01 3.44 -3.470926680e-01 3.46 -3.234954766e-01 3.48 -3.007315039e-01 3.50 -2.787758200e-01 3.52 -2.576046941e-01 3.54 -2.371954174e-01 3.56 -2.175261624e-01 3.58 -1.985758719e-01 3.60 -1.803241696e-01 3.62 -1.627512893e-01 3.64 -1.458380176e-01 3.66 -1.295656482e-01 3.68 -1.139159444e-01 3.70 -9.887110930e-02 3.72 -8.441376174e-02 3.74 -7.052691624e-02 3.76 -5.719396697e-02 3.78 -4.439867460e-02 3.80 -3.212515534e-02 3.82 -2.035787190e-02 3.84 -9.081625897e-03 3.86 1.718448609e-03 3.88 1.205689069e-02 3.90 2.194791743e-02 3.92 3.140542834e-02 3.94 4.044300931e-02 3.96 4.907393637e-02 3.98 5.731117925e-02 4.00 6.516740475e-02 4.02 7.265498019e-02 4.04 7.978597672e-02 4.06 8.657217270e-02 4.08 9.302505712e-02 4.10 9.915583309e-02 4.12 1.049754214e-01 4.14 1.104944640e-01 4.16 1.157233280e-01 4.18 1.206721092e-01 4.20 1.253506363e-01 4.22 1.297684743e-01 4.24 1.339349293e-01 4.26 1.378590522e-01 4.28 1.415496427e-01 4.30 1.450152543e-01 4.32 1.482641977e-01 4.34 1.513045459e-01 4.36 1.541441385e-01 4.38 1.567905858e-01 4.40 1.592512735e-01 4.42 1.615333674e-01 4.44 1.636438176e-01 4.46 1.655893632e-01 4.48 1.673765369e-01 4.50 1.690116692e-01 4.52 1.705008932e-01 4.54 1.718501493e-01 4.56 1.730651889e-01 4.58 1.741515797e-01 4.60 1.751147098e-01 4.62 1.759597917e-01 4.64 1.766918672e-01 4.66 1.773158114e-01 4.68 1.778363371e-01 4.70 1.782579988e-01 4.72 1.785851968e-01 4.74 1.788221817e-01 4.76 1.789654746e-01 4.78 1.788630705e-01 4.80 1.780157111e-01 4.82 1.755669011e-01 4.84 1.703532746e-01 4.86 1.610175142e-01 4.88 1.462262825e-01 4.90 1.250403949e-01 4.92 9.747920108e-02 4.94 6.529426727e-02 4.96 3.288404517e-02 4.98 7.993818952e-03 5.00 -9.281472903e-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