# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = FId2 # 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 1.340724647e+03 1.14 1.257998590e+03 1.16 1.181194234e+03 1.18 1.109808757e+03 1.20 1.043406275e+03 1.22 9.815827153e+02 1.24 9.239619305e+02 1.26 8.702054821e+02 1.28 8.200043755e+02 1.30 7.730817387e+02 1.32 7.291838263e+02 1.34 6.880795979e+02 1.36 6.495598691e+02 1.38 6.134398357e+02 1.40 5.795458072e+02 1.42 5.477247149e+02 1.44 5.178339451e+02 1.46 4.897437767e+02 1.48 4.633314586e+02 1.50 4.384851810e+02 1.52 4.150961805e+02 1.54 3.930756380e+02 1.56 3.723318963e+02 1.58 3.527855971e+02 1.60 3.343585951e+02 1.62 3.169785722e+02 1.64 3.005770250e+02 1.66 2.850938966e+02 1.68 2.704706790e+02 1.70 2.566516635e+02 1.72 2.435847106e+02 1.74 2.312248651e+02 1.76 2.195272355e+02 1.78 2.084479928e+02 1.80 1.979525824e+02 1.82 1.880053903e+02 1.84 1.785734070e+02 1.86 1.696263134e+02 1.88 1.611371034e+02 1.90 1.530801774e+02 1.92 1.454314336e+02 1.94 1.381692231e+02 1.96 1.312733217e+02 1.98 1.247251838e+02 2.00 1.185089498e+02 2.02 1.126070257e+02 2.04 1.070047578e+02 2.06 1.016876145e+02 2.08 9.664130480e+01 2.10 9.185215180e+01 2.12 8.730652377e+01 2.14 8.299095399e+01 2.16 7.889499984e+01 2.18 7.500672398e+01 2.20 7.131454508e+01 2.22 6.780740324e+01 2.24 6.447348735e+01 2.26 6.130396158e+01 2.28 5.829010368e+01 2.30 5.542300378e+01 2.32 5.269428495e+01 2.34 5.009618291e+01 2.36 4.762151784e+01 2.38 4.526366089e+01 2.40 4.301649695e+01 2.42 4.087438529e+01 2.44 3.883211934e+01 2.46 3.688488680e+01 2.48 3.502823086e+01 2.50 3.325801307e+01 2.52 3.157037825e+01 2.54 2.996172153e+01 2.56 2.842865762e+01 2.58 2.696799246e+01 2.60 2.557613835e+01 2.62 2.425041838e+01 2.64 2.298873178e+01 2.66 2.178779449e+01 2.68 2.064528747e+01 2.70 1.955912792e+01 2.72 1.852678360e+01 2.74 1.754580857e+01 2.76 1.661383338e+01 2.78 1.572855819e+01 2.80 1.488774853e+01 2.82 1.408923316e+01 2.84 1.333074049e+01 2.86 1.260968052e+01 2.88 1.192506858e+01 2.90 1.127491835e+01 2.92 1.065733137e+01 2.94 1.007049669e+01 2.96 9.512690691e+00 2.98 8.982277149e+00 3.00 8.477707249e+00 3.02 7.997519585e+00 3.04 7.540339921e+00 3.06 7.104880636e+00 3.08 6.689939738e+00 3.10 6.294399366e+00 3.12 5.917223724e+00 3.14 5.557456409e+00 3.16 5.214217140e+00 3.18 4.886603339e+00 3.20 4.573880824e+00 3.22 4.275516401e+00 3.24 3.990877619e+00 3.26 3.719387220e+00 3.28 3.460517099e+00 3.30 3.213782286e+00 3.32 2.978735053e+00 3.34 2.754959254e+00 3.36 2.542064993e+00 3.38 2.339683673e+00 3.40 2.147463504e+00 3.42 1.965065495e+00 3.44 1.792159964e+00 3.46 1.628423574e+00 3.48 1.473536757e+00 3.50 1.326503562e+00 3.52 1.187795801e+00 3.54 1.057133225e+00 3.56 9.341672961e-01 3.58 8.185536203e-01 3.60 7.099514158e-01 3.62 6.080233402e-01 3.64 5.124356392e-01 3.66 4.228585777e-01 3.68 3.387431587e-01 3.70 2.598551395e-01 3.72 1.861074625e-01 3.74 1.171783212e-01 3.76 5.275696492e-02 3.78 -7.454910715e-03 3.80 -6.374241231e-02 3.82 -1.163767445e-01 3.84 -1.656145845e-01 3.86 -2.116975623e-01 3.88 -2.548518704e-01 3.90 -2.952880206e-01 3.92 -3.332007608e-01 3.94 -3.687691577e-01 3.96 -4.021568456e-01 3.98 -4.335124378e-01 4.00 -4.629700877e-01 4.02 -4.906501869e-01 4.04 -5.166601802e-01 4.06 -5.410954760e-01 4.08 -5.640404294e-01 4.10 -5.855693725e-01 4.12 -6.057476684e-01 4.14 -6.246327650e-01 4.16 -6.422752273e-01 4.18 -6.587197285e-01 4.20 -6.740059832e-01 4.22 -6.881696097e-01 4.24 -7.012429107e-01 4.26 -7.132555664e-01 4.28 -7.242352357e-01 4.30 -7.342080648e-01 4.32 -7.431991059e-01 4.34 -7.512326499e-01 4.36 -7.583324801e-01 4.38 -7.645220527e-01 4.40 -7.698246154e-01 4.42 -7.742632709e-01 4.44 -7.778609970e-01 4.46 -7.806406303e-01 4.48 -7.826248245e-01 4.50 -7.840672029e-01 4.52 -7.847902563e-01 4.54 -7.847260539e-01 4.56 -7.839059499e-01 4.58 -7.823592829e-01 4.60 -7.801134919e-01 4.62 -7.771942364e-01 4.64 -7.736255206e-01 4.66 -7.694298218e-01 4.68 -7.646282220e-01 4.70 -7.592405446e-01 4.72 -7.532854926e-01 4.74 -7.467807911e-01 4.76 -7.397433311e-01 4.78 -7.321893141e-01 4.80 -7.241343983e-01 4.82 -7.155938425e-01 4.84 -7.065826498e-01 4.86 -6.971157065e-01 4.88 -6.872079179e-01 4.90 -6.768743380e-01 4.92 -6.661302919e-01 4.94 -6.549914898e-01 4.96 -6.434741318e-01 4.98 -6.315950010e-01 5.00 -6.193715448e-01 5.02 -6.068219432e-01 5.04 -5.939651620e-01 5.06 -5.808209925e-01 5.08 -5.674100742e-01 5.10 -5.537539027e-01 5.12 -5.398748207e-01 5.14 -5.257959931e-01 5.16 -5.115413669e-01 5.18 -4.971356146e-01 5.20 -4.826040637e-01 5.22 -4.679726122e-01 5.24 -4.532676318e-01 5.26 -4.385158586e-01 5.28 -4.237442757e-01 5.30 -4.089799860e-01 5.32 -3.942500788e-01 5.34 -3.795814925e-01 5.36 -3.650008731e-01 5.38 -3.505344326e-01 5.40 -3.362078081e-01 5.42 -3.220459231e-01 5.44 -3.080728541e-01 5.46 -2.943117026e-01 5.48 -2.807844754e-01 5.50 -2.675119737e-01 5.52 -2.545136923e-01 5.54 -2.418077312e-01 5.56 -2.294107180e-01 5.58 -2.173377451e-01 5.60 -2.056023184e-01 5.62 -1.942163214e-01 5.64 -1.831899919e-01 5.66 -1.725319132e-01 5.68 -1.622490177e-01 5.70 -1.523466043e-01 5.72 -1.428283673e-01 5.74 -1.336964375e-01 5.76 -1.249514328e-01 5.78 -1.165925194e-01 5.80 -1.086174811e-01 5.82 -1.010227959e-01 5.84 -9.380371946e-02 5.86 -8.695437258e-02 5.88 -8.046783394e-02 5.90 -7.433623479e-02 5.92 -6.855085573e-02 5.94 -6.310222406e-02 5.96 -5.798021090e-02 5.98 -5.317412711e-02 6.00 -4.867281709e-02