# 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 = AlS2MgS # 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 1.857589769e+02 0.92 1.724036565e+02 0.94 1.601449191e+02 0.96 1.488804126e+02 0.98 1.383482217e+02 1.00 1.281625834e+02 1.02 1.184258813e+02 1.04 1.092177729e+02 1.06 1.005831434e+02 1.08 9.254095474e+01 1.10 8.509117912e+01 1.12 7.822019752e+01 1.14 7.190498122e+01 1.16 6.611630961e+01 1.18 6.082122025e+01 1.20 5.598485506e+01 1.22 5.157182969e+01 1.24 4.754722881e+01 1.26 4.387731001e+01 1.28 4.052998091e+01 1.30 3.747510296e+01 1.32 3.468466238e+01 1.34 3.213284163e+01 1.36 2.979601796e+01 1.38 2.765270840e+01 1.40 2.568347827e+01 1.42 2.387082526e+01 1.44 2.219904820e+01 1.46 2.065410875e+01 1.48 1.922349058e+01 1.50 1.789606045e+01 1.52 1.666193424e+01 1.54 1.551234938e+01 1.56 1.443954538e+01 1.58 1.343665321e+01 1.60 1.249759345e+01 1.62 1.161698360e+01 1.64 1.079005267e+01 1.66 1.001256423e+01 1.68 9.280749651e+00 1.70 8.591248956e+00 1.72 7.941058595e+00 1.74 7.327485589e+00 1.76 6.748107323e+00 1.78 6.200736523e+00 1.80 5.683390877e+00 1.82 5.194266704e+00 1.84 4.731716295e+00 1.86 4.294228441e+00 1.88 3.880411727e+00 1.90 3.488980296e+00 1.92 3.118741696e+00 1.94 2.768586543e+00 1.96 2.437479761e+00 1.98 2.124453127e+00 2.00 1.828598962e+00 2.02 1.549064779e+00 2.04 1.285048716e+00 2.06 1.035795658e+00 2.08 8.005939137e-01 2.10 5.787723447e-01 2.12 3.696978858e-01 2.14 1.727733712e-01 2.16 -1.256438950e-02 2.18 -1.868463264e-01 2.20 -3.505726777e-01 2.22 -5.042144101e-01 2.24 -6.482145475e-01 2.26 -7.829904341e-01 2.28 -9.089404118e-01 2.30 -1.026447710e+00 2.32 -1.135881029e+00 2.34 -1.237594977e+00 2.36 -1.331930485e+00 2.38 -1.419215224e+00 2.40 -1.499763992e+00 2.42 -1.573879099e+00 2.44 -1.641850740e+00 2.46 -1.703957340e+00 2.48 -1.760465902e+00 2.50 -1.811632324e+00 2.52 -1.857701667e+00 2.54 -1.898908651e+00 2.56 -1.935477710e+00 2.58 -1.967623207e+00 2.60 -1.995549843e+00 2.62 -2.019452805e+00 2.64 -2.039517959e+00 2.66 -2.055922008e+00 2.68 -2.068832627e+00 2.70 -2.078408554e+00 2.72 -2.084799648e+00 2.74 -2.088146891e+00 2.76 -2.088582333e+00 2.78 -2.086228963e+00 2.80 -2.081200496e+00 2.82 -2.073601042e+00 2.84 -2.063524631e+00 2.86 -2.051054570e+00 2.88 -2.036262544e+00 2.90 -2.019207453e+00 2.92 -1.999934685e+00 2.94 -1.978485975e+00 2.96 -1.954922944e+00 2.98 -1.929314192e+00 3.00 -1.901703626e+00 3.02 -1.872040631e+00 3.04 -1.840049955e+00 3.06 -1.805015211e+00 3.08 -1.766339602e+00 3.10 -1.724149252e+00 3.12 -1.677680779e+00 3.14 -1.625664150e+00 3.16 -1.565813814e+00 3.18 -1.493357394e+00 3.20 -1.394904933e+00 3.22 -1.073664126e+00 3.24 -9.737653333e-01 3.26 -9.229163439e-01 3.28 -8.813057370e-01 3.30 -8.445827903e-01 3.32 -8.110424963e-01 3.34 -7.798047847e-01 3.36 -7.503456761e-01 3.38 -7.223242582e-01 3.40 -6.955048441e-01 3.42 -6.697171256e-01 3.44 -6.448338134e-01 3.46 -6.207571940e-01 3.48 -5.974106006e-01 3.50 -5.747327624e-01 3.52 -5.526739274e-01 3.54 -5.311931207e-01 3.56 -5.102561573e-01 3.58 -4.898341710e-01 3.60 -4.699025032e-01 3.62 -4.504398510e-01 3.64 -4.314276030e-01 3.66 -4.128493145e-01 3.68 -3.946902868e-01 3.70 -3.769372250e-01 3.72 -3.595779547e-01 3.74 -3.426011845e-01 3.76 -3.259962993e-01 3.78 -3.097531777e-01 3.80 -2.938620226e-01 3.82 -2.783131956e-01 3.84 -2.630970476e-01 3.86 -2.482037303e-01 3.88 -2.336229745e-01 3.90 -2.193438099e-01 3.92 -2.053541882e-01 3.94 -1.916404460e-01 3.96 -1.781864957e-01 3.98 -1.649725328e-01 4.00 -1.519728323e-01 4.02 -1.391516904e-01 4.04 -1.264551575e-01 4.06 -1.137916440e-01 4.08 -1.009753930e-01 4.10 -8.747744268e-02 4.12 -6.720443945e-02 4.14 -5.659043186e-02 4.16 -4.673774506e-02 4.18 -3.734287060e-02 4.20 -2.831073546e-02 4.22 -1.959902026e-02 4.24 -1.118287215e-02 4.26 -3.045254948e-03 4.28 4.826729335e-03 4.30 1.244353142e-02 4.32 1.981403457e-02 4.34 2.694605544e-02 4.36 3.384664877e-02 4.38 4.052230278e-02 4.40 4.697907003e-02 4.42 5.322265807e-02 4.44 5.925849403e-02 4.46 6.509177192e-02 4.48 7.072748794e-02 4.50 7.617046728e-02 4.52 8.142538486e-02 4.54 8.649678153e-02 4.56 9.138907696e-02 4.58 9.610657998e-02 4.60 1.006534969e-01 4.62 1.050339385e-01 4.64 1.092519253e-01 4.66 1.133113928e-01 4.68 1.172161950e-01 4.70 1.209701080e-01 4.72 1.245768326e-01 4.74 1.280399969e-01 4.76 1.313547221e-01 4.78 1.343487361e-01 4.80 1.364476065e-01 4.82 1.366466842e-01 4.84 1.335661975e-01 4.86 1.256110772e-01 4.88 1.113061608e-01 4.90 8.987954405e-02 4.92 6.213735843e-02 4.94 3.156982112e-02 4.96 5.324932281e-03 4.98 -6.341051339e-03 5.00 -1.248746802e-22 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