# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Dong-W-P-Kim-H-K-Ko-W-S-et-al--Co-Al # implementation = 2012--Dong-W-P--Co-Al--LAMMPS--ipr1 # composition = Al2Co # 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 2.461243089e+02 0.86 2.313979693e+02 0.88 2.174887408e+02 0.90 2.043530267e+02 0.92 1.919494980e+02 0.94 1.802389776e+02 0.96 1.691843307e+02 0.98 1.587503601e+02 1.00 1.489037069e+02 1.02 1.396127570e+02 1.04 1.308475512e+02 1.06 1.225797005e+02 1.08 1.147823053e+02 1.10 1.074298792e+02 1.12 1.004982762e+02 1.14 9.396462129e+01 1.16 8.780724577e+01 1.18 8.200562439e+01 1.20 7.654031658e+01 1.22 7.139291037e+01 1.24 6.654596923e+01 1.26 6.198298152e+01 1.28 5.768831258e+01 1.30 5.364715928e+01 1.32 4.984550681e+01 1.34 4.627008769e+01 1.36 4.290834294e+01 1.38 3.974838516e+01 1.40 3.677896346e+01 1.42 3.398943035e+01 1.44 3.136971009e+01 1.46 2.891026888e+01 1.48 2.660208643e+01 1.50 2.443662905e+01 1.52 2.240582413e+01 1.54 2.050203586e+01 1.56 1.871804234e+01 1.58 1.704701369e+01 1.60 1.548249145e+01 1.62 1.401836891e+01 1.64 1.264887258e+01 1.66 1.136854450e+01 1.68 1.017222556e+01 1.70 9.055039613e+00 1.72 8.012378473e+00 1.74 7.039887638e+00 1.76 6.133452788e+00 1.78 5.289186977e+00 1.80 4.503418480e+00 1.82 3.772679296e+00 1.84 3.093694229e+00 1.86 2.463370549e+00 1.88 1.878788197e+00 1.90 1.337190497e+00 1.92 8.359753505e-01 1.94 3.726869031e-01 1.96 -5.499234701e-02 1.98 -4.492490496e-01 2.00 -8.121460888e-01 2.02 -1.145629295e+00 2.04 -1.451533813e+00 2.06 -1.731590123e+00 2.08 -1.987429753e+00 2.10 -2.220590685e+00 2.12 -2.432522468e+00 2.14 -2.624591071e+00 2.16 -2.798083470e+00 2.18 -2.954211991e+00 2.20 -3.094118429e+00 2.22 -3.218877617e+00 2.24 -3.329499227e+00 2.26 -3.426940997e+00 2.28 -3.512099125e+00 2.30 -3.585815281e+00 2.32 -3.648882908e+00 2.34 -3.702048162e+00 2.36 -3.746012558e+00 2.38 -3.781435475e+00 2.40 -3.808936521e+00 2.42 -3.829097778e+00 2.44 -3.842465915e+00 2.46 -3.849554197e+00 2.48 -3.850844374e+00 2.50 -3.846788479e+00 2.52 -3.837810513e+00 2.54 -3.824308056e+00 2.56 -3.806653772e+00 2.58 -3.785196845e+00 2.60 -3.760264327e+00 2.62 -3.732162417e+00 2.64 -3.701177670e+00 2.66 -3.667578136e+00 2.68 -3.631614433e+00 2.70 -3.593520773e+00 2.72 -3.553515923e+00 2.74 -3.511804126e+00 2.76 -3.468575888e+00 2.78 -3.424008831e+00 2.80 -3.378268543e+00 2.82 -3.331509181e+00 2.84 -3.283874196e+00 2.86 -3.235496969e+00 2.88 -3.186501422e+00 2.90 -3.137002589e+00 2.92 -3.087107151e+00 2.94 -3.036913952e+00 2.96 -2.986514471e+00 2.98 -2.935993283e+00 3.00 -2.885428478e+00 3.02 -2.834892069e+00 3.04 -2.784450367e+00 3.06 -2.734164339e+00 3.08 -2.684089948e+00 3.10 -2.634278466e+00 3.12 -2.584776775e+00 3.14 -2.535627648e+00 3.16 -2.486870014e+00 3.18 -2.438539205e+00 3.20 -2.390667196e+00 3.22 -2.343282822e+00 3.24 -2.296411986e+00 3.26 -2.250077857e+00 3.28 -2.204301053e+00 3.30 -2.159099811e+00 3.32 -2.114490154e+00 3.34 -2.070486044e+00 3.36 -2.027099522e+00 3.38 -1.984340845e+00 3.40 -1.942218613e+00 3.42 -1.900739889e+00 3.44 -1.859910309e+00 3.46 -1.819734188e+00 3.48 -1.780214618e+00 3.50 -1.741353561e+00 3.52 -1.703151936e+00 3.54 -1.665609698e+00 3.56 -1.628725918e+00 3.58 -1.592498848e+00 3.60 -1.556925996e+00 3.62 -1.522004183e+00 3.64 -1.487729601e+00 3.66 -1.454097873e+00 3.68 -1.421104097e+00 3.70 -1.388742901e+00 3.72 -1.357008483e+00 3.74 -1.325894654e+00 3.76 -1.295394877e+00 3.78 -1.265502304e+00 3.80 -1.236209808e+00 3.82 -1.207463804e+00 3.84 -1.175157250e+00 3.86 -1.119284192e+00 3.88 -1.013746095e+00 3.90 -9.297333946e-01 3.92 -9.068989922e-01 3.94 -8.845590667e-01 3.96 -8.627060618e-01 3.98 -8.413323573e-01 4.00 -8.204302830e-01 4.02 -7.999921325e-01 4.04 -7.800101753e-01 4.06 -7.604766685e-01 4.08 -7.413838674e-01 4.10 -7.227240355e-01 4.12 -7.044894537e-01 4.14 -6.866724285e-01 4.16 -6.692653000e-01 4.18 -6.522604490e-01 4.20 -6.356503039e-01 4.22 -6.194273461e-01 4.24 -6.035841162e-01 4.26 -5.881132185e-01 4.28 -5.730073263e-01 4.30 -5.582591851e-01 4.32 -5.438616173e-01 4.34 -5.298075252e-01 4.36 -5.160898939e-01 4.38 -5.027017943e-01 4.40 -4.896363853e-01 4.42 -4.761025199e-01 4.44 -4.521109690e-01 4.46 -3.890665003e-01 4.48 -2.325813941e-01 4.50 -3.097614395e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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