# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Kim-Y-M-Jung-I-H-Lee-B-J--Mg-Li # implementation = 2012--Kim-Y-M--Mg-Li--LAMMPS--ipr1 # composition = LiMg2 # 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 5.638543890e+01 0.92 5.360226666e+01 0.94 5.094452822e+01 0.96 4.840677504e+01 0.98 4.598379093e+01 1.00 4.367058227e+01 1.02 4.146236863e+01 1.04 3.935457376e+01 1.06 3.734281698e+01 1.08 3.542290491e+01 1.10 3.359082359e+01 1.12 3.184273086e+01 1.14 3.017494912e+01 1.16 2.858395834e+01 1.18 2.706638944e+01 1.20 2.561901784e+01 1.22 2.423875739e+01 1.24 2.292265449e+01 1.26 2.166788245e+01 1.28 2.047173613e+01 1.30 1.933162679e+01 1.32 1.824507713e+01 1.34 1.720971657e+01 1.36 1.622327672e+01 1.38 1.528358703e+01 1.40 1.438857062e+01 1.42 1.353624034e+01 1.44 1.272469491e+01 1.46 1.195211527e+01 1.48 1.121676111e+01 1.50 1.051696747e+01 1.52 9.851141577e+00 1.54 9.217759724e+00 1.56 8.615364355e+00 1.58 8.042561227e+00 1.60 7.498016710e+00 1.62 6.980455200e+00 1.64 6.488656637e+00 1.66 6.021454134e+00 1.68 5.577731697e+00 1.70 5.156422052e+00 1.72 4.756504557e+00 1.74 4.377003204e+00 1.76 4.016984706e+00 1.78 3.675556668e+00 1.80 3.351865826e+00 1.82 3.045096375e+00 1.84 2.754468354e+00 1.86 2.479236107e+00 1.88 2.218686812e+00 1.90 1.972139063e+00 1.92 1.738941517e+00 1.94 1.518471605e+00 1.96 1.310134288e+00 1.98 1.113360868e+00 2.00 9.276078546e-01 2.02 7.523558745e-01 2.04 5.871086300e-01 2.06 4.313919015e-01 2.08 2.847525916e-01 2.10 1.467578108e-01 2.12 1.699400188e-02 2.14 -1.049339888e-01 2.16 -2.194044802e-01 2.18 -3.267759517e-01 2.20 -4.273933716e-01 2.22 -5.215857367e-01 2.24 -6.096670120e-01 2.26 -6.919369972e-01 2.28 -7.686819443e-01 2.30 -8.401751484e-01 2.32 -9.066775137e-01 2.34 -9.684380947e-01 2.36 -1.025694615e+00 2.38 -1.078673961e+00 2.40 -1.127592661e+00 2.42 -1.172657336e+00 2.44 -1.214065135e+00 2.46 -1.252004433e+00 2.48 -1.286674898e+00 2.50 -1.318271361e+00 2.52 -1.346846970e+00 2.54 -1.372623275e+00 2.56 -1.395748738e+00 2.58 -1.416364916e+00 2.60 -1.434606758e+00 2.62 -1.450602908e+00 2.64 -1.464475974e+00 2.66 -1.476342806e+00 2.68 -1.486314745e+00 2.70 -1.494497872e+00 2.72 -1.500993240e+00 2.74 -1.505897101e+00 2.76 -1.509301119e+00 2.78 -1.511292574e+00 2.80 -1.511954563e+00 2.82 -1.511366182e+00 2.84 -1.509602710e+00 2.86 -1.506735779e+00 2.88 -1.502833541e+00 2.90 -1.497960819e+00 2.92 -1.492179264e+00 2.94 -1.485547498e+00 2.96 -1.478121246e+00 2.98 -1.469953474e+00 3.00 -1.461094511e+00 3.02 -1.451615313e+00 3.04 -1.441847467e+00 3.06 -1.431921467e+00 3.08 -1.420757642e+00 3.10 -1.409104888e+00 3.12 -1.397014326e+00 3.14 -1.384520888e+00 3.16 -1.371657701e+00 3.18 -1.358456170e+00 3.20 -1.344946053e+00 3.22 -1.331155545e+00 3.24 -1.317111346e+00 3.26 -1.302838733e+00 3.28 -1.288361624e+00 3.30 -1.273702649e+00 3.32 -1.258883200e+00 3.34 -1.243923501e+00 3.36 -1.228842655e+00 3.38 -1.213658701e+00 3.40 -1.198388665e+00 3.42 -1.183048608e+00 3.44 -1.167653671e+00 3.46 -1.152218121e+00 3.48 -1.136755395e+00 3.50 -1.121278136e+00 3.52 -1.105798235e+00 3.54 -1.090326868e+00 3.56 -1.074874528e+00 3.58 -1.059451063e+00 3.60 -1.044065705e+00 3.62 -1.028727102e+00 3.64 -1.013443347e+00 3.66 -9.982220050e-01 3.68 -9.830701422e-01 3.70 -9.679943486e-01 3.72 -9.530007639e-01 3.74 -9.380951002e-01 3.76 -9.232826644e-01 3.78 -9.085683791e-01 3.80 -8.939568025e-01 3.82 -8.794521483e-01 3.84 -8.650583032e-01 3.86 -8.507788451e-01 3.88 -8.366170591e-01 3.90 -8.225759537e-01 3.92 -8.086582761e-01 3.94 -7.948665261e-01 3.96 -7.812029705e-01 3.98 -7.676696555e-01 4.00 -7.542684199e-01 4.02 -7.410009061e-01 4.04 -7.278685723e-01 4.06 -7.148727027e-01 4.08 -7.020144178e-01 4.10 -6.892946844e-01 4.12 -6.767143246e-01 4.14 -6.642740247e-01 4.16 -6.519743438e-01 4.18 -6.398157213e-01 4.20 -6.277984848e-01 4.22 -6.159228573e-01 4.24 -6.041889640e-01 4.26 -5.923502557e-01 4.28 -5.752170035e-01 4.30 -5.341396490e-01 4.32 -4.521123238e-01 4.34 -4.261673613e-01 4.36 -4.186134089e-01 4.38 -4.111475739e-01 4.40 -4.037701915e-01 4.42 -3.964815276e-01 4.44 -3.892817820e-01 4.46 -3.821710910e-01 4.48 -3.751495306e-01 4.50 -3.682171184e-01 4.52 -3.613738169e-01 4.54 -3.546195358e-01 4.56 -3.479541343e-01 4.58 -3.413774235e-01 4.60 -3.348891688e-01 4.62 -3.284890922e-01 4.64 -3.221768743e-01 4.66 -3.159521562e-01 4.68 -3.098145420e-01 4.70 -3.037636004e-01 4.72 -2.977988669e-01 4.74 -2.919198452e-01 4.76 -2.861260094e-01 4.78 -2.804168055e-01 4.80 -2.747916530e-01 4.82 -2.692499468e-01 4.84 -2.637910585e-01 4.86 -2.584143379e-01 4.88 -2.531191146e-01 4.90 -2.479046993e-01 4.92 -2.423115284e-01 4.94 -2.305244855e-01 4.96 -1.966236123e-01 4.98 -1.143612331e-01 5.00 -2.345161031e-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