# 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 = Cl2F # 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 5.116881420e+02 1.10 4.793509921e+02 1.12 4.494073945e+02 1.14 4.216503215e+02 1.16 3.958849424e+02 1.18 3.719386410e+02 1.20 3.496532907e+02 1.22 3.288817150e+02 1.24 3.095055045e+02 1.26 2.914081077e+02 1.28 2.744942533e+02 1.30 2.586801926e+02 1.32 2.438807928e+02 1.34 2.300218847e+02 1.36 2.170304959e+02 1.38 2.048523145e+02 1.40 1.934224426e+02 1.42 1.826990628e+02 1.44 1.726298619e+02 1.46 1.631810172e+02 1.48 1.543108167e+02 1.50 1.459802302e+02 1.52 1.381519461e+02 1.54 1.307814161e+02 1.56 1.238477158e+02 1.58 1.173176164e+02 1.60 1.111576131e+02 1.62 1.053428510e+02 1.64 9.984702517e+01 1.66 9.464548626e+01 1.68 8.971773011e+01 1.70 8.504856592e+01 1.72 8.062106460e+01 1.74 7.642026760e+01 1.76 7.243652671e+01 1.78 6.865833806e+01 1.80 6.507532042e+01 1.82 6.167599401e+01 1.84 5.845556015e+01 1.86 5.540191259e+01 1.88 5.251237931e+01 1.90 4.977848910e+01 1.92 4.719114086e+01 1.94 4.474644196e+01 1.96 4.243664331e+01 1.98 4.025421911e+01 2.00 3.819180079e+01 2.02 3.624153766e+01 2.04 3.439657374e+01 2.06 3.265080103e+01 2.08 3.099737628e+01 2.10 2.942930759e+01 2.12 2.793938211e+01 2.14 2.652370500e+01 2.16 2.517721013e+01 2.18 2.389495706e+01 2.20 2.267237838e+01 2.22 2.150542536e+01 2.24 2.039054978e+01 2.26 1.932467806e+01 2.28 1.830517739e+01 2.30 1.732981412e+01 2.32 1.639670520e+01 2.34 1.550227062e+01 2.36 1.464765731e+01 2.38 1.383179598e+01 2.40 1.305346611e+01 2.42 1.231158311e+01 2.44 1.160514530e+01 2.46 1.093319112e+01 2.48 1.029476669e+01 2.50 9.688818223e+00 2.52 9.113122244e+00 2.54 8.568399706e+00 2.56 8.051758120e+00 2.58 7.563892630e+00 2.60 7.103911583e+00 2.62 6.670308704e+00 2.64 6.261833354e+00 2.66 5.877129082e+00 2.68 5.514838769e+00 2.70 5.173616843e+00 2.72 4.852130983e+00 2.74 4.549066848e+00 2.76 4.263135496e+00 2.78 3.993082942e+00 2.80 3.737701142e+00 2.82 3.495839595e+00 2.84 3.266416716e+00 2.86 3.048050658e+00 2.88 2.840230656e+00 2.90 2.642227126e+00 2.92 2.453287418e+00 2.94 2.272764221e+00 2.96 2.100112194e+00 2.98 1.934881985e+00 3.00 1.776712011e+00 3.02 1.625318426e+00 3.04 1.480483795e+00 3.06 1.342044997e+00 3.08 1.209880872e+00 3.10 1.083900104e+00 3.12 9.640297535e-01 3.14 8.502047837e-01 3.16 7.423588520e-01 3.18 6.404165398e-01 3.20 5.442871221e-01 3.22 4.538599052e-01 3.24 3.690010981e-01 3.26 2.895521371e-01 3.28 2.153293454e-01 3.30 1.447696429e-01 3.32 7.901360046e-02 3.34 1.815391086e-02 3.36 -3.815329007e-02 3.38 -9.024985564e-02 3.40 -1.384733957e-01 3.42 -1.831547617e-01 3.44 -2.246153574e-01 3.46 -2.631643900e-01 3.48 -2.990961819e-01 3.50 -3.326876578e-01 3.52 -3.641961143e-01 3.54 -3.938573632e-01 3.56 -4.218843217e-01 3.58 -4.484661003e-01 3.60 -4.737676150e-01 3.62 -4.979297266e-01 3.64 -5.210698862e-01 3.66 -5.432832449e-01 3.68 -5.646467268e-01 3.70 -5.853821935e-01 3.72 -6.053236274e-01 3.74 -6.245009678e-01 3.76 -6.429311884e-01 3.78 -6.606206037e-01 3.80 -6.775672152e-01 3.82 -6.937629155e-01 3.84 -7.091954973e-01 3.86 -7.238504285e-01 3.88 -7.377123702e-01 3.90 -7.507664247e-01 3.92 -7.629991151e-01 3.94 -7.743991065e-01 3.96 -7.849576892e-01 3.98 -7.946690475e-01 4.00 -8.035303457e-01 4.02 -8.115416611e-01 4.04 -8.193209636e-01 4.06 -8.262054615e-01 4.08 -8.321244855e-01 4.10 -8.371117660e-01 4.12 -8.411985116e-01 4.14 -8.444134932e-01 4.16 -8.467831379e-01 4.18 -8.483316345e-01 4.20 -8.490810510e-01 4.22 -8.490514660e-01 4.24 -8.482611133e-01 4.26 -8.467265410e-01 4.28 -8.444627848e-01 4.30 -8.414835555e-01 4.32 -8.378014383e-01 4.34 -8.334281054e-01 4.36 -8.283745373e-01 4.38 -8.226512531e-01 4.40 -8.162685456e-01 4.42 -8.092367196e-01 4.44 -8.015663295e-01 4.46 -7.932684128e-01 4.48 -7.843547165e-01 4.50 -7.748379115e-01 4.52 -7.647317927e-01 4.54 -7.540514601e-01 4.56 -7.428134780e-01 4.58 -7.310360079e-01 4.60 -7.187389151e-01 4.62 -7.059438427e-01 4.64 -6.926742548e-01 4.66 -6.789554457e-01 4.68 -6.648145147e-01 4.70 -6.502803078e-01 4.72 -6.353833262e-01 4.74 -6.201556025e-01 4.76 -6.046305495e-01 4.78 -5.888427807e-01 4.80 -5.728279098e-01 4.82 -5.566223298e-01 4.84 -5.402629776e-01 4.86 -5.237870893e-01 4.88 -5.072319482e-01 4.90 -4.906346331e-01 4.92 -4.740317701e-01 4.94 -4.574592910e-01 4.96 -4.409522056e-01 4.98 -4.245443878e-01 5.00 -4.082683813e-01 5.02 -3.921552263e-01 5.04 -3.762343094e-01 5.06 -3.605332378e-01 5.08 -3.450777394e-01 5.10 -3.298915874e-01 5.12 -3.149965506e-01 5.14 -3.004123678e-01 5.16 -2.861567435e-01 5.18 -2.722453661e-01 5.20 -2.586919434e-01 5.22 -2.455082547e-01 5.24 -2.327042169e-01 5.26 -2.202879613e-01 5.28 -2.082659195e-01 5.30 -1.966429151e-01 5.32 -1.854222594e-01 5.34 -1.746058493e-01 5.36 -1.641942643e-01 5.38 -1.541868630e-01 5.40 -1.445818753e-01 5.42 -1.353764922e-01 5.44 -1.265669499e-01 5.46 -1.181486093e-01 5.48 -1.101160299e-01 5.50 -1.024630395e-01 5.52 -9.518279748e-02 5.54 -8.826785448e-02 5.56 -8.171020767e-02 5.58 -7.550135226e-02 5.60 -6.963233011e-02 5.62 -6.409377586e-02 5.64 -5.887596114e-02 5.66 -5.396883747e-02 5.68 -4.936207816e-02 5.70 -4.519228700e-02 5.72 -4.138672695e-02 5.74 -3.781115880e-02 5.76 -3.445959816e-02 5.78 -3.132544023e-02 5.80 -2.840154036e-02 5.82 -2.568029474e-02 5.84 -2.315372010e-02 5.86 -2.081353167e-02 5.88 -1.865121861e-02 5.90 -1.665811627e-02 5.92 -1.482547461e-02 5.94 -1.314452234e-02 5.96 -1.160652637e-02 5.98 -1.020284631e-02 6.00 -8.924983677e-03