# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2010--Kim-H-K-Jung-W-S-Lee-B-J--Nb-C # implementation = 2010--Kim-H-K--Nb-C--LAMMPS--ipr1 # composition = C2Nb # 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 5.340672359e+02 0.88 4.948499909e+02 0.90 4.583528878e+02 0.92 4.243924580e+02 0.94 3.927972684e+02 0.96 3.634071617e+02 0.98 3.360725435e+02 1.00 3.106537121e+02 1.02 2.870202284e+02 1.04 2.650503249e+02 1.06 2.446303497e+02 1.08 2.256542443e+02 1.10 2.080230540e+02 1.12 1.916444671e+02 1.14 1.764323834e+02 1.16 1.623065085e+02 1.18 1.491919737e+02 1.20 1.370189794e+02 1.22 1.257224604e+02 1.24 1.152417730e+02 1.26 1.055204007e+02 1.28 9.650568011e+01 1.30 8.814854249e+01 1.32 8.040327342e+01 1.34 7.322728712e+01 1.36 6.658091555e+01 1.38 6.042721135e+01 1.40 5.473176349e+01 1.42 4.946252518e+01 1.44 4.458965303e+01 1.46 4.008535694e+01 1.48 3.592375995e+01 1.50 3.208076744e+01 1.52 2.853394517e+01 1.54 2.526240547e+01 1.56 2.224670117e+01 1.58 1.946872664e+01 1.60 1.691162569e+01 1.62 1.455970562e+01 1.64 1.239835720e+01 1.66 1.041398018e+01 1.68 8.593913796e+00 1.70 6.926372190e+00 1.72 5.400384172e+00 1.74 4.005737199e+00 1.76 2.732925200e+00 1.78 1.573100020e+00 1.80 5.180262169e-01 1.82 -4.399610093e-01 1.84 -1.307994967e+00 1.86 -2.092713914e+00 1.88 -2.800294973e+00 1.90 -3.436485692e+00 1.92 -4.006633417e+00 1.94 -4.515712633e+00 1.96 -4.968350397e+00 1.98 -5.368849763e+00 2.00 -5.721212619e+00 2.02 -6.029159760e+00 2.04 -6.296149237e+00 2.06 -6.525395115e+00 2.08 -6.719883712e+00 2.10 -6.882388999e+00 2.12 -7.015486953e+00 2.14 -7.121568915e+00 2.16 -7.202854023e+00 2.18 -7.261400805e+00 2.20 -7.299117955e+00 2.22 -7.317774387e+00 2.24 -7.319008588e+00 2.26 -7.304337333e+00 2.28 -7.275163806e+00 2.30 -7.232785154e+00 2.32 -7.178399544e+00 2.34 -7.113112718e+00 2.36 -7.037944115e+00 2.38 -6.953832576e+00 2.40 -6.861641663e+00 2.42 -6.762164619e+00 2.44 -6.656129006e+00 2.46 -6.544201031e+00 2.48 -6.426989606e+00 2.50 -6.305050142e+00 2.52 -6.178888121e+00 2.54 -6.048962463e+00 2.56 -5.915688707e+00 2.58 -5.779442042e+00 2.60 -5.640560198e+00 2.62 -5.499346243e+00 2.64 -5.356071296e+00 2.66 -5.210977195e+00 2.68 -5.064279150e+00 2.70 -4.916168413e+00 2.72 -4.766815000e+00 2.74 -4.616370500e+00 2.76 -4.464971017e+00 2.78 -4.312740204e+00 2.80 -4.159792286e+00 2.82 -4.006236729e+00 2.84 -3.852181627e+00 2.86 -3.697735934e+00 2.88 -3.543015921e+00 2.90 -3.388149075e+00 2.92 -3.233278884e+00 2.94 -3.078569726e+00 2.96 -2.924211732e+00 2.98 -2.770425461e+00 3.00 -2.617466122e+00 3.02 -2.465627080e+00 3.04 -2.315242291e+00 3.06 -2.166687293e+00 3.08 -2.020378360e+00 3.10 -1.876769452e+00 3.12 -1.736346653e+00 3.14 -1.599619889e+00 3.16 -1.467111912e+00 3.18 -1.339344724e+00 3.20 -1.216823884e+00 3.22 -1.100021381e+00 3.24 -9.893580221e-01 3.26 -8.851864358e-01 3.28 -7.877759102e-01 3.30 -6.973002391e-01 3.32 -6.138296016e-01 3.34 -5.373272208e-01 3.36 -4.676511721e-01 3.38 -4.045612906e-01 3.40 -3.477306934e-01 3.42 -2.967610636e-01 3.44 -2.512005545e-01 3.46 -2.105630189e-01 3.48 -1.743472350e-01 3.50 -1.420549051e-01 3.52 -1.132064013e-01 3.54 -8.735351325e-02 3.56 -6.408876432e-02 3.58 -4.305118245e-02 3.60 -2.392870330e-02 3.62 -6.457619766e-03 3.64 9.580338186e-03 3.66 2.436262003e-02 3.68 3.803148074e-02 3.70 5.069998527e-02 3.72 6.245786785e-02 3.74 7.337686107e-02 3.76 8.351525783e-02 3.78 9.292160644e-02 3.80 1.016375508e-01 3.82 1.096999053e-01 3.84 1.171420974e-01 3.86 1.239951234e-01 3.88 1.302881533e-01 3.90 1.360488584e-01 3.92 1.411513618e-01 3.94 1.443424329e-01 3.96 1.436324931e-01 3.98 1.412164944e-01 4.00 1.450252202e-01 4.02 1.487593732e-01 4.04 1.520936809e-01 4.06 1.550493657e-01 4.08 1.576467729e-01 4.10 1.599053995e-01 4.12 1.618439231e-01 4.14 1.634802296e-01 4.16 1.648314401e-01 4.18 1.659139381e-01 4.20 1.667433946e-01 4.22 1.673347943e-01 4.24 1.677024592e-01 4.26 1.678600731e-01 4.28 1.678207049e-01 4.30 1.675968307e-01 4.32 1.672003566e-01 4.34 1.666426391e-01 4.36 1.659345068e-01 4.38 1.650862799e-01 4.40 1.641077896e-01 4.42 1.630083977e-01 4.44 1.617970143e-01 4.46 1.604821157e-01 4.48 1.590717617e-01 4.50 1.575736124e-01 4.52 1.554891384e-01 4.54 1.464389801e-01 4.56 1.152126480e-01 4.58 5.189507161e-02 4.60 -8.571019574e-23 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