# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Ca # implementation = 2015--Kim-K-H--Mg-Ca--LAMMPS--ipr1 # composition = CaMg2 # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 9.743663172e+01 1.18 9.309154671e+01 1.20 8.892126495e+01 1.22 8.491924563e+01 1.24 8.107917669e+01 1.26 7.739496749e+01 1.28 7.386074165e+01 1.30 7.047083010e+01 1.32 6.721976433e+01 1.34 6.410226981e+01 1.36 6.111325966e+01 1.38 5.824782841e+01 1.40 5.550124607e+01 1.42 5.286895222e+01 1.44 5.034655044e+01 1.46 4.792980275e+01 1.48 4.561462437e+01 1.50 4.339707846e+01 1.52 4.127337125e+01 1.54 3.923984706e+01 1.56 3.729298369e+01 1.58 3.542938784e+01 1.60 3.364579070e+01 1.62 3.193904366e+01 1.64 3.030611419e+01 1.66 2.874408183e+01 1.68 2.725013431e+01 1.70 2.582156377e+01 1.72 2.445576315e+01 1.74 2.315022265e+01 1.76 2.190252635e+01 1.78 2.071034886e+01 1.80 1.957145220e+01 1.82 1.848368265e+01 1.84 1.744496782e+01 1.86 1.645331371e+01 1.88 1.550680196e+01 1.90 1.460358715e+01 1.92 1.374189418e+01 1.94 1.292001572e+01 1.96 1.213630983e+01 1.98 1.138919757e+01 2.00 1.067716074e+01 2.02 9.998739645e+00 2.04 9.352531028e+00 2.06 8.737185970e+00 2.08 8.151407936e+00 2.10 7.593950841e+00 2.12 7.063617220e+00 2.14 6.559256432e+00 2.16 6.079762935e+00 2.18 5.624074637e+00 2.20 5.191171268e+00 2.22 4.780072852e+00 2.24 4.389838198e+00 2.26 4.019563457e+00 2.28 3.668380739e+00 2.30 3.335456756e+00 2.32 3.019991535e+00 2.34 2.721217165e+00 2.36 2.438396587e+00 2.38 2.170822437e+00 2.40 1.917815917e+00 2.42 1.678725720e+00 2.44 1.452926980e+00 2.46 1.239820269e+00 2.48 1.038830633e+00 2.50 8.494066442e-01 2.52 6.710195126e-01 2.54 5.031622101e-01 2.56 3.453486354e-01 2.58 1.971128105e-01 2.60 5.800809663e-02 2.62 -7.239354637e-02 2.64 -1.945022879e-01 2.66 -3.087111194e-01 2.68 -4.153965211e-01 2.70 -5.149191132e-01 2.72 -6.076242693e-01 2.74 -6.938427206e-01 2.76 -7.738911293e-01 2.78 -8.480726415e-01 2.80 -9.166774258e-01 2.82 -9.799831817e-01 2.84 -1.038255639e+00 2.86 -1.091749032e+00 2.88 -1.140706556e+00 2.90 -1.185360816e+00 2.92 -1.225934240e+00 2.94 -1.262639497e+00 2.96 -1.295679887e+00 2.98 -1.325249717e+00 3.00 -1.351534670e+00 3.02 -1.374712149e+00 3.04 -1.394951619e+00 3.06 -1.412414926e+00 3.08 -1.427256614e+00 3.10 -1.439624220e+00 3.12 -1.449658564e+00 3.14 -1.457494025e+00 3.16 -1.463258809e+00 3.18 -1.467075203e+00 3.20 -1.469059822e+00 3.22 -1.469323845e+00 3.24 -1.467973243e+00 3.26 -1.465108999e+00 3.28 -1.460827312e+00 3.30 -1.455219807e+00 3.32 -1.448373722e+00 3.34 -1.440372097e+00 3.36 -1.431293955e+00 3.38 -1.421214467e+00 3.40 -1.410205127e+00 3.42 -1.398333901e+00 3.44 -1.385665385e+00 3.46 -1.372261309e+00 3.48 -1.358204927e+00 3.50 -1.343576767e+00 3.52 -1.328297479e+00 3.54 -1.312498278e+00 3.56 -1.296226401e+00 3.58 -1.279526621e+00 3.60 -1.262441358e+00 3.62 -1.245010783e+00 3.64 -1.227272918e+00 3.66 -1.209263737e+00 3.68 -1.191017252e+00 3.70 -1.172565609e+00 3.72 -1.153939169e+00 3.74 -1.135166591e+00 3.76 -1.116274914e+00 3.78 -1.097289625e+00 3.80 -1.078234739e+00 3.82 -1.059132863e+00 3.84 -1.040005264e+00 3.86 -1.020871933e+00 3.88 -1.001751645e+00 3.90 -9.826620189e-01 3.92 -9.636195698e-01 3.94 -9.446397667e-01 3.96 -9.257370808e-01 3.98 -9.069250359e-01 4.00 -8.882162548e-01 4.02 -8.696225039e-01 4.04 -8.511547369e-01 4.06 -8.328231354e-01 4.08 -8.146371479e-01 4.10 -7.966055283e-01 4.12 -7.787363706e-01 4.14 -7.610371443e-01 4.16 -7.435147266e-01 4.18 -7.261754337e-01 4.20 -7.090250512e-01 4.22 -6.920688619e-01 4.24 -6.753126033e-01 4.26 -6.587835460e-01 4.28 -6.425168230e-01 4.30 -6.263874688e-01 4.32 -6.104559795e-01 4.34 -5.947414672e-01 4.36 -5.792463977e-01 4.38 -5.639729195e-01 4.40 -5.489228825e-01 4.42 -5.340978557e-01 4.44 -5.194991435e-01 4.46 -5.051278019e-01 4.48 -4.909846531e-01 4.50 -4.770703004e-01 4.52 -4.633851410e-01 4.54 -4.499293794e-01 4.56 -4.367030386e-01 4.58 -4.237059727e-01 4.60 -4.109378765e-01 4.62 -3.983982963e-01 4.64 -3.860866393e-01 4.66 -3.740021826e-01 4.68 -3.621440815e-01 4.70 -3.505113775e-01 4.72 -3.391030057e-01 4.74 -3.279178019e-01 4.76 -3.169545085e-01 4.78 -3.062117815e-01 4.80 -2.956881951e-01 4.82 -2.853822476e-01 4.84 -2.752923661e-01 4.86 -2.654169109e-01 4.88 -2.557541796e-01 4.90 -2.463024113e-01 4.92 -2.370597897e-01 4.94 -2.280244469e-01 4.96 -2.191944657e-01 4.98 -2.105678831e-01 5.00 -2.021426923e-01 5.02 -1.939168456e-01 5.04 -1.858882558e-01 5.06 -1.780547987e-01 5.08 -1.704143149e-01 5.10 -1.629646112e-01 5.12 -1.557034623e-01 5.14 -1.486286122e-01 5.16 -1.417377756e-01 5.18 -1.350286388e-01 5.20 -1.284988613e-01 5.22 -1.221460766e-01 5.24 -1.159678936e-01 5.26 -1.099618971e-01 5.28 -1.041256492e-01 5.30 -9.845669020e-02 5.32 -9.295253955e-02 5.34 -8.761069680e-02 5.36 -8.242864271e-02 5.38 -7.740384017e-02 5.40 -7.253373533e-02 5.42 -6.781575866e-02 5.44 -6.324732611e-02 5.46 -5.882584027e-02 5.48 -5.454869160e-02 5.50 -5.041325977e-02 5.52 -4.641691492e-02 5.54 -4.255701913e-02 5.56 -3.883092785e-02 5.58 -3.523599137e-02 5.60 -3.176955648e-02 5.62 -2.842896800e-02 5.64 -2.521157049e-02 5.66 -2.211471000e-02 5.68 -1.913573572e-02 5.70 -1.627200190e-02 5.72 -1.352086959e-02 5.74 -1.087970849e-02 5.76 -8.345898887e-03 5.78 -5.916833431e-03 5.80 -3.589919090e-03 5.82 -1.362578984e-03 5.84 7.677457416e-04 5.86 2.803594074e-03 5.88 4.747483334e-03 5.90 6.601907383e-03 5.92 8.369334914e-03 5.94 1.005220776e-02 5.96 1.165293927e-02 5.98 1.317377063e-02 6.00 1.447171301e-02