# 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 = KNa2 # 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 2024-11-27 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 5.772380493e+02 1.12 5.403083620e+02 1.14 5.060927266e+02 1.16 4.743606232e+02 1.18 4.449042492e+02 1.20 4.175323343e+02 1.22 3.920754395e+02 1.24 3.683766741e+02 1.26 3.462968020e+02 1.28 3.257072454e+02 1.30 3.064878517e+02 1.32 2.885345067e+02 1.34 2.717496205e+02 1.36 2.560446599e+02 1.38 2.413382058e+02 1.40 2.275602009e+02 1.42 2.146431459e+02 1.44 2.025254582e+02 1.46 1.911509666e+02 1.48 1.804694734e+02 1.50 1.704331089e+02 1.52 1.609977463e+02 1.54 1.521226026e+02 1.56 1.437723654e+02 1.58 1.359125912e+02 1.60 1.285114225e+02 1.62 1.215388596e+02 1.64 1.149667733e+02 1.66 1.087689331e+02 1.68 1.029239349e+02 1.70 9.740910205e+01 1.72 9.220436627e+01 1.74 8.729091587e+01 1.76 8.265099163e+01 1.78 7.826759281e+01 1.80 7.412515612e+01 1.82 7.021017470e+01 1.84 6.650911990e+01 1.86 6.300916400e+01 1.88 5.969770538e+01 1.90 5.656415991e+01 1.92 5.359814484e+01 1.94 5.078956393e+01 1.96 4.812919008e+01 1.98 4.560834690e+01 2.00 4.321784236e+01 2.02 4.095181396e+01 2.04 3.880298426e+01 2.06 3.676459095e+01 2.08 3.483034392e+01 2.10 3.299438687e+01 2.12 3.125126308e+01 2.14 2.959588510e+01 2.16 2.802349876e+01 2.18 2.652956162e+01 2.20 2.511011623e+01 2.22 2.376129102e+01 2.24 2.247947376e+01 2.26 2.126097802e+01 2.28 2.010268651e+01 2.30 1.900172402e+01 2.32 1.795572671e+01 2.34 1.696214458e+01 2.36 1.601846458e+01 2.38 1.512232887e+01 2.40 1.427151719e+01 2.42 1.346393096e+01 2.44 1.269757944e+01 2.46 1.197056763e+01 2.48 1.128108601e+01 2.50 1.062730500e+01 2.52 1.000711478e+01 2.54 9.419613115e+00 2.56 8.863271856e+00 2.58 8.336563419e+00 2.60 7.838022689e+00 2.62 7.366243014e+00 2.64 6.919873039e+00 2.66 6.497614252e+00 2.68 6.098219105e+00 2.70 5.720126127e+00 2.72 5.362565409e+00 2.74 5.024528117e+00 2.76 4.704932996e+00 2.78 4.402751011e+00 2.80 4.116989679e+00 2.82 3.846644140e+00 2.84 3.590952872e+00 2.86 3.349075988e+00 2.88 3.120220594e+00 2.90 2.903639370e+00 2.92 2.698629112e+00 2.94 2.504529215e+00 2.96 2.320720078e+00 2.98 2.146621430e+00 3.00 1.981690562e+00 3.02 1.825420481e+00 3.04 1.677337990e+00 3.06 1.536982421e+00 3.08 1.403934678e+00 3.10 1.277850647e+00 3.12 1.158369403e+00 3.14 1.045154306e+00 3.16 9.378909727e-01 3.18 8.362853337e-01 3.20 7.400617976e-01 3.22 6.489615351e-01 3.24 5.626760987e-01 3.26 4.809929354e-01 3.28 4.037696920e-01 3.30 3.307948798e-01 3.32 2.618682007e-01 3.34 1.967995622e-01 3.36 1.354082306e-01 3.38 7.752211156e-02 3.40 2.297714474e-02 3.42 -2.838320016e-02 3.44 -7.670834101e-02 3.46 -1.221409286e-01 3.48 -1.648171337e-01 3.50 -2.048668892e-01 3.52 -2.424140982e-01 3.54 -2.777994052e-01 3.56 -3.109983383e-01 3.58 -3.419587428e-01 3.60 -3.707958044e-01 3.62 -3.976173662e-01 3.64 -4.225243900e-01 3.66 -4.456114063e-01 3.68 -4.669669507e-01 3.70 -4.866739872e-01 3.72 -5.048103177e-01 3.74 -5.214489775e-01 3.76 -5.366586148e-01 3.78 -5.505038552e-01 3.80 -5.630456492e-01 3.82 -5.743416024e-01 3.84 -5.844462877e-01 3.86 -5.934115381e-01 3.88 -6.012867208e-01 3.90 -6.081189905e-01 3.92 -6.139535220e-01 3.94 -6.188337230e-01 3.96 -6.228316100e-01 3.98 -6.260812837e-01 4.00 -6.284672733e-01 4.02 -6.300324653e-01 4.04 -6.308180780e-01 4.06 -6.308638214e-01 4.08 -6.302080362e-01 4.10 -6.288878109e-01 4.12 -6.269390798e-01 4.14 -6.243967016e-01 4.16 -6.212945215e-01 4.18 -6.176654178e-01 4.20 -6.135413342e-01 4.22 -6.089533011e-01 4.24 -6.039314459e-01 4.26 -5.985049952e-01 4.28 -5.927022707e-01 4.30 -5.865506797e-01 4.32 -5.800856881e-01 4.34 -5.733888090e-01 4.36 -5.664049356e-01 4.38 -5.591599896e-01 4.40 -5.516785947e-01 4.42 -5.439840958e-01 4.44 -5.360985794e-01 4.46 -5.280428973e-01 4.48 -5.198366912e-01 4.50 -5.114984188e-01 4.52 -5.030453831e-01 4.54 -4.944937638e-01 4.56 -4.858586508e-01 4.58 -4.771540813e-01 4.60 -4.683930780e-01 4.62 -4.595876915e-01 4.64 -4.507490438e-01 4.66 -4.418873748e-01 4.68 -4.330120904e-01 4.70 -4.241318127e-01 4.72 -4.152544316e-01 4.74 -4.063871573e-01 4.76 -3.975365739e-01 4.78 -3.887086931e-01 4.80 -3.799090083e-01 4.82 -3.711425479e-01 4.84 -3.624139281e-01 4.86 -3.537274039e-01 4.88 -3.450869197e-01 4.90 -3.364961563e-01 4.92 -3.279585773e-01 4.94 -3.194774711e-01 4.96 -3.110559912e-01 4.98 -3.026971933e-01 5.00 -2.944040675e-01 5.02 -2.861795688e-01 5.04 -2.780266429e-01 5.06 -2.699482474e-01 5.08 -2.619473710e-01 5.10 -2.540270468e-01 5.12 -2.461903631e-01 5.14 -2.384404699e-01 5.16 -2.307805815e-01 5.18 -2.232139762e-01 5.20 -2.157439922e-01 5.22 -2.083740206e-01 5.24 -2.011074953e-01 5.26 -1.939478811e-01 5.28 -1.868986585e-01 5.30 -1.799633073e-01 5.32 -1.731452882e-01 5.34 -1.664480236e-01 5.36 -1.598748762e-01 5.38 -1.534291288e-01 5.40 -1.471139620e-01 5.42 -1.409324330e-01 5.44 -1.348874541e-01 5.46 -1.289817724e-01 5.48 -1.232179495e-01 5.50 -1.175983428e-01 5.52 -1.121250883e-01 5.54 -1.068000842e-01 5.56 -1.016249767e-01 5.58 -9.660114754e-02 5.60 -9.174393032e-02 5.62 -8.708199063e-02 5.64 -8.256570258e-02 5.66 -7.819621558e-02 5.68 -7.397429518e-02 5.70 -6.990032928e-02 5.72 -6.597433600e-02 5.74 -6.219597336e-02 5.76 -5.856455061e-02 5.78 -5.507904101e-02 5.80 -5.173809610e-02 5.82 -4.854006117e-02 5.84 -4.548299191e-02 5.86 -4.256467196e-02 5.88 -3.978263138e-02 5.90 -3.713416576e-02 5.92 -3.461635584e-02 5.94 -3.222608752e-02 5.96 -2.996007206e-02 5.98 -2.781486644e-02 6.00 -2.578689353e-02