# 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 = Cl2Id # 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 1.244573631e+03 1.12 nan 1.14 1.098177122e+03 1.16 1.032698787e+03 1.18 9.717711847e+02 1.20 9.150283796e+02 1.22 8.621231115e+02 1.24 8.127590197e+02 1.26 7.666632957e+02 1.28 7.235961749e+02 1.30 6.833376802e+02 1.32 6.456746340e+02 1.34 6.104065309e+02 1.36 5.773556029e+02 1.38 5.463580354e+02 1.40 5.172479522e+02 1.42 4.898967546e+02 1.44 4.641765569e+02 1.46 4.399731151e+02 1.48 4.171804742e+02 1.50 3.957046705e+02 1.52 3.754601765e+02 1.54 3.563622299e+02 1.56 3.383457831e+02 1.58 3.213357283e+02 1.60 3.052705124e+02 1.62 2.900950279e+02 1.64 2.757512209e+02 1.66 2.621844498e+02 1.68 2.493461242e+02 1.70 2.371864205e+02 1.72 2.256653850e+02 1.74 2.147448014e+02 1.76 2.043906166e+02 1.78 1.945689861e+02 1.80 1.852491953e+02 1.82 1.764013011e+02 1.84 1.680030182e+02 1.86 1.600301960e+02 1.88 1.524627172e+02 1.90 1.452787379e+02 1.92 1.384567415e+02 1.94 1.319809830e+02 1.96 1.258323886e+02 1.98 1.199926575e+02 2.00 1.144442535e+02 2.02 1.091693784e+02 2.04 1.041516726e+02 2.06 9.937673798e+01 2.08 9.483338698e+01 2.10 9.050804973e+01 2.12 8.638828804e+01 2.14 8.246267366e+01 2.16 7.872065782e+01 2.18 7.515244451e+01 2.20 7.174887773e+01 2.22 6.850134926e+01 2.24 6.540172974e+01 2.26 6.244207518e+01 2.28 5.961540680e+01 2.30 5.691483724e+01 2.32 5.433329285e+01 2.34 5.186180969e+01 2.36 4.949920523e+01 2.38 4.723997269e+01 2.40 4.507876117e+01 2.42 4.301068324e+01 2.44 4.103127314e+01 2.46 3.913644566e+01 2.48 3.732245657e+01 2.50 3.558586483e+01 2.52 3.392349688e+01 2.54 3.233241266e+01 2.56 3.080817494e+01 2.58 2.935011983e+01 2.60 2.795587727e+01 2.62 2.662314258e+01 2.64 2.534985716e+01 2.66 2.413375835e+01 2.68 2.297267898e+01 2.70 2.186452649e+01 2.72 2.080726702e+01 2.74 1.979891406e+01 2.76 1.883752157e+01 2.78 1.791984784e+01 2.80 1.704575214e+01 2.82 1.621331562e+01 2.84 1.542064602e+01 2.86 1.466553277e+01 2.88 1.394660799e+01 2.90 1.326224901e+01 2.92 1.261076962e+01 2.94 1.199054703e+01 2.96 1.140002024e+01 2.98 1.083768874e+01 3.00 1.030211163e+01 3.02 9.791907074e+00 3.04 9.305752182e+00 3.06 8.842383208e+00 3.08 8.400595948e+00 3.10 7.979246229e+00 3.12 7.577250325e+00 3.14 7.193585148e+00 3.16 6.827288045e+00 3.18 6.477408797e+00 3.20 6.143105819e+00 3.22 5.823662861e+00 3.24 5.518338814e+00 3.26 5.226444368e+00 3.28 4.947337989e+00 3.30 4.679976594e+00 3.32 4.424253854e+00 3.34 4.179759898e+00 3.36 3.945971602e+00 3.38 3.722397233e+00 3.40 3.508572085e+00 3.42 3.304054726e+00 3.44 3.108423933e+00 3.46 2.921276345e+00 3.48 2.742224799e+00 3.50 2.570897284e+00 3.52 2.406936423e+00 3.54 2.249999355e+00 3.56 2.099757902e+00 3.58 1.955898892e+00 3.60 1.818124521e+00 3.62 1.686152667e+00 3.64 1.559032696e+00 3.66 1.436976891e+00 3.68 1.320208692e+00 3.70 1.208459171e+00 3.72 1.101482826e+00 3.74 9.990555867e-01 3.76 9.009727701e-01 3.78 8.070470383e-01 3.80 7.171064296e-01 3.82 6.309925056e-01 3.84 5.485586523e-01 3.86 4.696685593e-01 3.88 3.941948912e-01 3.90 3.220181524e-01 3.92 2.530257388e-01 3.94 1.871111639e-01 3.96 1.241734369e-01 3.98 6.411657324e-02 4.00 6.849210893e-03 4.02 -4.771569038e-02 4.04 -1.002762558e-01 4.06 -1.502435185e-01 4.08 -1.976148168e-01 4.10 -2.424866112e-01 4.12 -2.849481139e-01 4.14 -3.250819243e-01 4.16 -3.629646652e-01 4.18 -3.986676082e-01 4.20 -4.322572834e-01 4.22 -4.637960650e-01 4.24 -4.933427300e-01 4.26 -5.209529840e-01 4.28 -5.466799546e-01 4.30 -5.705746484e-01 4.32 -5.926863729e-01 4.34 -6.130631241e-01 4.36 -6.317519385e-01 4.38 -6.487992128e-01 4.40 -6.642509922e-01 4.42 -6.781532267e-01 4.44 -6.905519998e-01 4.46 -7.014937265e-01 4.48 -7.110253244e-01 4.50 -7.193099620e-01 4.52 -7.262961565e-01 4.54 -7.319882518e-01 4.56 -7.364413624e-01 4.58 -7.397107818e-01 4.60 -7.418520615e-01 4.62 -7.429210552e-01 4.64 -7.429739250e-01 4.66 -7.420671099e-01 4.68 -7.402572575e-01 4.70 -7.376011189e-01 4.72 -7.341554096e-01 4.74 -7.299766383e-01 4.76 -7.251209082e-01 4.78 -7.196436931e-01 4.80 -7.135995955e-01 4.82 -7.070420894e-01 4.84 -7.000232549e-01 4.86 -6.925935098e-01 4.88 -6.848013444e-01 4.90 -6.766930654e-01 4.92 -6.683125539e-01 4.94 -6.597010438e-01 4.96 -6.508969248e-01 4.98 -6.419355751e-01 5.00 -6.328492260e-01 5.02 -6.236668633e-01 5.04 -6.144141661e-01 5.06 -6.051134849e-01 5.08 -5.957838597e-01 5.10 -5.864410771e-01 5.12 -5.770977655e-01 5.14 -5.677635269e-01 5.16 -5.584451021e-01 5.18 -5.491465661e-01 5.20 -5.398695505e-01 5.22 -5.306134882e-01 5.24 -5.213758770e-01 5.26 -5.121525554e-01 5.28 -5.029379892e-01 5.30 -4.937255607e-01 5.32 -4.845078590e-01 5.34 -4.752769648e-01 5.36 -4.660247279e-01 5.38 -4.567430309e-01 5.40 -4.474240392e-01 5.42 -4.380604311e-01 5.44 -4.286456081e-01 5.46 -4.191738818e-01 5.48 -4.096406374e-01 5.50 -4.000424709e-01 5.52 -3.903773012e-01 5.54 -3.806444559e-01 5.56 -3.708447309e-01 5.58 -3.609804251e-01 5.60 -3.510553505e-01 5.62 -3.410748188e-01 5.64 -3.310456061e-01 5.66 -3.209758972e-01 5.68 -3.108752115e-01 5.70 -3.009014791e-01 5.72 -2.910046228e-01 5.74 -2.810742371e-01 5.76 -2.711291752e-01 5.78 -2.611884953e-01 5.80 -2.512713562e-01 5.82 -2.413969096e-01 5.84 -2.315841883e-01 5.86 -2.218519945e-01 5.88 -2.122187870e-01 5.90 -2.027025708e-01 5.92 -1.933207880e-01 5.94 -1.840902144e-01 5.96 -1.750268603e-01 5.98 -1.661458784e-01 6.00 -1.574614789e-01