# 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 = Br2Na # 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 3.646565737e+03 1.14 3.170760493e+03 1.16 2.765176949e+03 1.18 2.418384591e+03 1.20 2.121369927e+03 1.22 1.865714057e+03 1.24 1.645957373e+03 1.26 1.455516070e+03 1.28 1.290376308e+03 1.30 1.146479932e+03 1.32 1.021102585e+03 1.34 9.113627520e+02 1.36 8.152545898e+02 1.38 7.308224780e+02 1.40 6.563589562e+02 1.42 5.907624222e+02 1.44 5.326567217e+02 1.46 4.810523666e+02 1.48 4.352575734e+02 1.50 3.944400070e+02 1.52 3.579772596e+02 1.54 3.254049970e+02 1.56 2.962647970e+02 1.58 2.700728400e+02 1.60 2.464972923e+02 1.62 2.252743963e+02 1.64 2.061419848e+02 1.66 1.888252316e+02 1.68 1.731286092e+02 1.70 1.588808264e+02 1.72 1.459465959e+02 1.74 1.341731364e+02 1.76 1.234420630e+02 1.78 1.136498828e+02 1.80 1.047047425e+02 1.82 9.653225268e+01 1.84 8.908117382e+01 1.86 8.224746690e+01 1.88 7.597538131e+01 1.90 7.021372297e+01 1.92 6.491927007e+01 1.94 6.005086029e+01 1.96 5.557579947e+01 1.98 5.146393482e+01 2.00 4.767074906e+01 2.02 4.417068404e+01 2.04 4.093913873e+01 2.06 3.795147394e+01 2.08 3.518653148e+01 2.10 3.262714994e+01 2.12 3.025530113e+01 2.14 2.805784413e+01 2.16 2.601876709e+01 2.18 2.412316855e+01 2.20 2.235922360e+01 2.22 2.071621240e+01 2.24 1.918442613e+01 2.26 1.775530455e+01 2.28 1.642064533e+01 2.30 1.517305529e+01 2.32 1.400625405e+01 2.34 1.291443459e+01 2.36 1.189245275e+01 2.38 1.093858665e+01 2.40 1.004444018e+01 2.42 9.206152640e+00 2.44 8.419673804e+00 2.46 7.682302016e+00 2.48 6.991465812e+00 2.50 6.344382812e+00 2.52 5.738485946e+00 2.54 5.171376784e+00 2.56 4.640798628e+00 2.58 4.144760832e+00 2.60 3.681314787e+00 2.62 3.248625907e+00 2.64 2.845003003e+00 2.66 2.468737584e+00 2.68 2.117500135e+00 2.70 1.790986701e+00 2.72 1.485948707e+00 2.74 1.202971462e+00 2.76 9.407353756e-01 2.78 6.979229258e-01 2.80 4.733149524e-01 2.82 2.657418046e-01 2.84 7.419751678e-02 2.86 -1.023234818e-01 2.88 -2.647656825e-01 2.90 -4.140148690e-01 2.92 -5.509003055e-01 2.94 -6.761968653e-01 2.96 -7.906272057e-01 2.98 -8.949319763e-01 3.00 -9.897682312e-01 3.02 -1.075548523e+00 3.04 -1.152839172e+00 3.06 -1.222157102e+00 3.08 -1.283973723e+00 3.10 -1.338726799e+00 3.12 -1.386824174e+00 3.14 -1.428647412e+00 3.16 -1.464555291e+00 3.18 -1.494887073e+00 3.20 -1.519965503e+00 3.22 -1.540003223e+00 3.24 -1.555405045e+00 3.26 -1.566467678e+00 3.28 -1.573467508e+00 3.30 -1.576674609e+00 3.32 -1.576353498e+00 3.34 -1.572767823e+00 3.36 -1.566173680e+00 3.38 -1.556809468e+00 3.40 -1.544921908e+00 3.42 -1.530748595e+00 3.44 -1.514599039e+00 3.46 -1.496738974e+00 3.48 -1.477207422e+00 3.50 -1.456220450e+00 3.52 -1.433981866e+00 3.54 -1.410682785e+00 3.56 -1.386501279e+00 3.58 -1.361602116e+00 3.60 -1.336136626e+00 3.62 -1.310242689e+00 3.64 -1.284044858e+00 3.66 -1.257654614e+00 3.68 -1.231170761e+00 3.70 -1.204679934e+00 3.72 -1.178257226e+00 3.74 -1.151966902e+00 3.76 -1.125863196e+00 3.78 -1.099991169e+00 3.80 -1.074387593e+00 3.82 -1.049081860e+00 3.84 -1.024096888e+00 3.86 -9.994499959e-01 3.88 -9.751537535e-01 3.90 -9.512155075e-01 3.92 -9.276420647e-01 3.94 -9.044362314e-01 3.96 -8.816138767e-01 3.98 -8.592211199e-01 4.00 -8.371788470e-01 4.02 -8.154869535e-01 4.04 -7.941445456e-01 4.06 -7.731501779e-01 4.08 -7.525020288e-01 4.10 -7.321980222e-01 4.12 -7.122359035e-01 4.14 -6.926132791e-01 4.16 -6.733276267e-01 4.18 -6.543762853e-01 4.20 -6.357564317e-01 4.22 -6.176748527e-01 4.24 -5.999373976e-01 4.26 -5.824701721e-01 4.28 -5.652784878e-01 4.30 -5.483660097e-01 4.32 -5.317349166e-01 4.34 -5.153860642e-01 4.36 -4.993191494e-01 4.38 -4.835328747e-01 4.40 -4.680251107e-01 4.42 -4.527930563e-01 4.44 -4.378333948e-01 4.46 -4.231424441e-01 4.48 -4.087163000e-01 4.50 -3.945509718e-01 4.52 -3.806425077e-01 4.54 -3.669871089e-01 4.56 -3.535805215e-01 4.58 -3.404203453e-01 4.60 -3.275038229e-01 4.62 -3.148286714e-01 4.64 -3.023931480e-01 4.66 -2.901960845e-01 4.68 -2.782369083e-01 4.70 -2.665156481e-01 4.72 -2.550329263e-01 4.74 -2.437899384e-01 4.76 -2.327880806e-01 4.78 -2.220294214e-01 4.80 -2.115172365e-01 4.82 -2.012545586e-01 4.84 -1.912447237e-01 4.86 -1.814912924e-01 4.88 -1.719979664e-01 4.90 -1.627685025e-01 4.92 -1.538066243e-01 4.94 -1.451159344e-01 4.96 -1.366998280e-01 4.98 -1.285614097e-01 5.00 -1.207034138e-01 5.02 -1.131281319e-01 5.04 -1.058373454e-01 5.06 -9.883226679e-02 5.08 -9.211348904e-02 5.10 -8.568094417e-02 5.12 -7.953387115e-02 5.14 -7.367079371e-02 5.16 -6.808956285e-02 5.18 -6.315241261e-02 5.20 -5.851095236e-02 5.22 -5.409677832e-02 5.24 -4.990880856e-02 5.26 -4.594500970e-02 5.28 -4.220245248e-02 5.30 -3.867737316e-02 5.32 -3.536523999e-02 5.34 -3.226082361e-02 5.36 -2.935827037e-02 5.38 -2.665117748e-02 5.40 -2.413266919e-02 5.42 -2.179547272e-02 5.44 -1.963199340e-02 5.46 -1.763438786e-02 5.48 -1.579463478e-02 5.50 -1.410460232e-02 5.52 -1.255611182e-02 5.54 -1.114099719e-02 5.56 -9.851159644e-03 5.58 -8.678617489e-03 5.60 -7.615550786e-03 5.62 -6.654340750e-03 5.64 -5.787603901e-03 5.66 -5.008221009e-03 5.68 -4.309360962e-03 5.70 -3.684499741e-03 5.72 -3.127434757e-03 5.74 -2.632294801e-03 5.76 -2.193545966e-03 5.78 -1.805993849e-03 5.80 -1.464782404e-03 5.82 -1.165389826e-03 5.84 -9.036218210e-04 5.86 -6.756026357e-04 5.88 -4.777642093e-04 5.90 -3.068337833e-04 5.92 -1.598202971e-04 5.94 -3.399987178e-05 5.96 5.194812269e-06 5.98 4.787343847e-06 6.00 4.408055299e-06