# 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 = NaRb2 # 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 1.369016748e+03 1.14 1.281899002e+03 1.16 1.201125624e+03 1.18 1.126157480e+03 1.20 1.056512203e+03 1.22 9.917504030e+02 1.24 9.314756564e+02 1.26 8.753235380e+02 1.28 8.229685650e+02 1.30 7.741145449e+02 1.32 7.284889941e+02 1.34 6.858472222e+02 1.36 6.459671646e+02 1.38 6.086444588e+02 1.40 5.736905916e+02 1.42 5.409397003e+02 1.44 5.102349424e+02 1.46 4.814334623e+02 1.48 4.544023072e+02 1.50 4.290213205e+02 1.52 4.051776716e+02 1.54 3.827695827e+02 1.56 3.616988959e+02 1.58 3.418785570e+02 1.60 3.232277077e+02 1.62 3.056693533e+02 1.64 2.891319588e+02 1.66 2.735491719e+02 1.68 2.588585400e+02 1.70 2.450024865e+02 1.72 2.319282367e+02 1.74 2.195876428e+02 1.76 2.079343917e+02 1.78 1.969248299e+02 1.80 1.865205361e+02 1.82 1.766849138e+02 1.84 1.673831488e+02 1.86 1.585846903e+02 1.88 1.502603932e+02 1.90 1.423830027e+02 1.92 1.349268816e+02 1.94 1.278684361e+02 1.96 1.211861320e+02 1.98 1.148592004e+02 2.00 1.088680698e+02 2.02 1.031939667e+02 2.04 9.781926391e+01 2.06 9.272932487e+01 2.08 8.790848909e+01 2.10 8.334196166e+01 2.12 7.901548425e+01 2.14 7.491560178e+01 2.16 7.103047287e+01 2.18 6.734808782e+01 2.20 6.385709205e+01 2.22 6.054675824e+01 2.24 5.740696307e+01 2.26 5.442789554e+01 2.28 5.160091690e+01 2.30 4.891730318e+01 2.32 4.636884716e+01 2.34 4.394903108e+01 2.36 4.165083217e+01 2.38 3.946770832e+01 2.40 3.739356613e+01 2.42 3.542272877e+01 2.44 3.354990400e+01 2.46 3.177015272e+01 2.48 3.007885842e+01 2.50 2.847169792e+01 2.52 2.694461354e+01 2.54 2.549378708e+01 2.56 2.411561579e+01 2.58 2.280669042e+01 2.60 2.156347051e+01 2.62 2.038303890e+01 2.64 1.926275344e+01 2.66 1.819976169e+01 2.68 1.719133766e+01 2.70 1.623487068e+01 2.72 1.532785614e+01 2.74 1.446785973e+01 2.76 1.365214888e+01 2.78 1.287908764e+01 2.80 1.214649581e+01 2.82 1.145225147e+01 2.84 1.079432819e+01 2.86 1.017050653e+01 2.88 9.579492052e+00 2.90 9.019497101e+00 2.92 8.488822148e+00 2.94 7.985853407e+00 2.96 7.509060684e+00 2.98 7.056995350e+00 3.00 6.628288374e+00 3.02 6.221648345e+00 3.04 5.835859415e+00 3.06 5.469779112e+00 3.08 5.122335978e+00 3.10 4.792526995e+00 3.12 4.479414783e+00 3.14 4.182124572e+00 3.16 3.899840950e+00 3.18 3.631752963e+00 3.20 3.377154910e+00 3.22 3.135466605e+00 3.24 2.906067803e+00 3.26 2.688380424e+00 3.28 2.481864593e+00 3.30 2.286014772e+00 3.32 2.100356080e+00 3.34 1.924440801e+00 3.36 1.757845163e+00 3.38 1.600166380e+00 3.40 1.451020010e+00 3.42 1.310037615e+00 3.44 1.176864754e+00 3.46 1.051159281e+00 3.48 9.325899555e-01 3.50 8.208353404e-01 3.52 7.155829713e-01 3.54 6.165287668e-01 3.56 5.233766562e-01 3.58 4.358383930e-01 3.60 3.536280089e-01 3.62 2.761023035e-01 3.64 2.034605705e-01 3.66 1.354307488e-01 3.68 7.163112143e-02 3.70 1.194622093e-02 3.72 -4.384945037e-02 3.74 -9.598875339e-02 3.76 -1.446924297e-01 3.78 -1.901692402e-01 3.80 -2.326161293e-01 3.82 -2.722184218e-01 3.84 -3.091500574e-01 3.86 -3.435738669e-01 3.88 -3.756418915e-01 3.90 -4.054957454e-01 3.92 -4.332670192e-01 3.94 -4.590777217e-01 3.96 -4.830558487e-01 3.98 -5.053525382e-01 4.00 -5.259866932e-01 4.02 -5.450494213e-01 4.04 -5.626245144e-01 4.06 -5.787890308e-01 4.08 -5.936138690e-01 4.10 -6.071643265e-01 4.12 -6.195006365e-01 4.14 -6.306784792e-01 4.16 -6.407494613e-01 4.18 -6.497615631e-01 4.20 -6.577595474e-01 4.22 -6.647853328e-01 4.24 -6.708783279e-01 4.26 -6.760757282e-01 4.28 -6.804127766e-01 4.30 -6.839229898e-01 4.32 -6.866383518e-01 4.34 -6.885894783e-01 4.36 -6.898057543e-01 4.38 -6.903154491e-01 4.40 -6.901458099e-01 4.42 -6.893231396e-01 4.44 -6.878728605e-01 4.46 -6.858195662e-01 4.48 -6.831870663e-01 4.50 -6.801243604e-01 4.52 -6.765472502e-01 4.54 -6.724281705e-01 4.56 -6.677929610e-01 4.58 -6.626661828e-01 4.60 -6.570712219e-01 4.62 -6.510303907e-01 4.64 -6.445650262e-01 4.66 -6.376955859e-01 4.68 -6.304417398e-01 4.70 -6.228224592e-01 4.72 -6.148561020e-01 4.74 -6.065604930e-01 4.76 -5.979529999e-01 4.78 -5.890506052e-01 4.80 -5.798699717e-01 4.82 -5.704275034e-01 4.84 -5.607394006e-01 4.86 -5.508217088e-01 4.88 -5.406903614e-01 4.90 -5.303612168e-01 4.92 -5.198500880e-01 4.94 -5.091727674e-01 4.96 -4.983450434e-01 4.98 -4.873827123e-01 5.00 -4.763015828e-01 5.02 -4.651174752e-01 5.04 -4.538462150e-01 5.06 -4.425036200e-01 5.08 -4.311054834e-01 5.10 -4.196675520e-01 5.12 -4.082054994e-01 5.14 -3.967348958e-01 5.16 -3.852711753e-01 5.18 -3.738295990e-01 5.20 -3.624252168e-01 5.22 -3.510728274e-01 5.24 -3.397869371e-01 5.26 -3.285817182e-01 5.28 -3.174709672e-01 5.30 -3.064680634e-01 5.32 -2.955859295e-01 5.34 -2.848369926e-01 5.36 -2.742331474e-01 5.38 -2.637857227e-01 5.40 -2.535054495e-01 5.42 -2.434024326e-01 5.44 -2.334861257e-01 5.46 -2.237653099e-01 5.48 -2.142480758e-01 5.50 -2.049418093e-01 5.52 -1.958531820e-01 5.54 -1.869881443e-01 5.56 -1.783519237e-01 5.58 -1.699490255e-01 5.60 -1.617832388e-01 5.62 -1.538576443e-01 5.64 -1.461746269e-01 5.66 -1.387358907e-01 5.68 -1.315424772e-01 5.70 -1.245947860e-01 5.72 -1.178925981e-01 5.74 -1.114351014e-01 5.76 -1.052209179e-01 5.78 -9.924813270e-02 5.80 -9.351432424e-02 5.82 -8.801659562e-02 5.84 -8.275160674e-02 5.86 -7.771560701e-02 5.88 -7.290446837e-02 5.90 -6.831371839e-02 5.92 -6.393857323e-02 5.94 -5.977397035e-02 5.96 -5.581460064e-02 5.98 -5.205493998e-02 6.00 -4.848927991e-02