# 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 = Cs2K # 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 5.275915814e+03 1.12 4.895670363e+03 1.14 4.545743268e+03 1.16 4.223420271e+03 1.18 3.926259671e+03 1.20 3.652065192e+03 1.22 3.398853557e+03 1.24 3.164836671e+03 1.26 2.948394027e+03 1.28 2.748057989e+03 1.30 2.562501001e+03 1.32 2.390516144e+03 1.34 2.231007142e+03 1.36 2.082978039e+03 1.38 1.945520896e+03 1.40 1.817807965e+03 1.42 1.699082975e+03 1.44 1.588655440e+03 1.46 1.485892253e+03 1.48 1.390215955e+03 1.50 1.301095442e+03 1.52 1.218042047e+03 1.54 1.140610684e+03 1.56 1.068389772e+03 1.58 1.001000761e+03 1.60 9.380955506e+02 1.62 8.793529656e+02 1.64 8.244770913e+02 1.66 7.731961644e+02 1.68 7.252589793e+02 1.70 6.804327576e+02 1.72 6.385021587e+02 1.74 5.992683021e+02 1.76 5.625468946e+02 1.78 5.281668476e+02 1.80 4.959702698e+02 1.82 4.658097415e+02 1.84 4.375492411e+02 1.86 4.110619781e+02 1.88 3.862301694e+02 1.90 3.629444038e+02 1.92 3.411029408e+02 1.94 3.206111653e+02 1.96 3.013807687e+02 1.98 2.833308389e+02 2.00 2.663854142e+02 2.02 2.504735224e+02 2.04 2.355290797e+02 2.06 2.214905165e+02 2.08 2.083004377e+02 2.10 1.959053142e+02 2.12 1.842552025e+02 2.14 1.733034897e+02 2.16 1.630066507e+02 2.18 1.533239367e+02 2.20 1.442175728e+02 2.22 1.356517839e+02 2.24 1.275934721e+02 2.26 1.200122148e+02 2.28 1.128789887e+02 2.30 1.061666758e+02 2.32 9.984992477e+01 2.34 9.390502095e+01 2.36 8.830976674e+01 2.38 8.304337046e+01 2.40 7.808634400e+01 2.42 7.342037235e+01 2.44 6.902814783e+01 2.46 6.489383827e+01 2.48 6.100227200e+01 2.50 5.733909411e+01 2.52 5.389087951e+01 2.54 5.064520246e+01 2.56 4.759017422e+01 2.58 4.471460647e+01 2.60 4.200796752e+01 2.62 3.946034207e+01 2.64 3.706239422e+01 2.66 3.480504029e+01 2.68 3.268038549e+01 2.70 3.068062231e+01 2.72 2.879834182e+01 2.74 2.702667749e+01 2.76 2.535911619e+01 2.78 2.378952142e+01 2.80 2.231212022e+01 2.82 2.092148170e+01 2.84 1.961249701e+01 2.86 1.838036052e+01 2.88 1.722055225e+01 2.90 1.612882129e+01 2.92 1.510117027e+01 2.94 1.413384073e+01 2.96 1.322329923e+01 2.98 1.236622427e+01 3.00 1.155949385e+01 3.02 1.080017371e+01 3.04 1.008550615e+01 3.06 9.412880069e+00 3.08 8.779852003e+00 3.10 8.184171986e+00 3.12 7.623684774e+00 3.14 7.096302230e+00 3.16 6.600199022e+00 3.18 6.133582117e+00 3.20 5.694762076e+00 3.22 5.282149959e+00 3.24 4.894250808e+00 3.26 4.529657577e+00 3.28 4.187045473e+00 3.30 3.865166687e+00 3.32 3.562845500e+00 3.34 3.278973714e+00 3.36 3.012506415e+00 3.38 2.762458017e+00 3.40 2.527898591e+00 3.42 2.307950446e+00 3.44 2.101784951e+00 3.46 1.908619585e+00 3.48 1.727594556e+00 3.50 1.558043230e+00 3.52 1.399452948e+00 3.54 1.251187561e+00 3.56 1.112647549e+00 3.58 9.832677789e-01 3.60 8.625154329e-01 3.62 7.498880981e-01 3.64 6.449120050e-01 3.66 5.471403979e-01 3.68 4.561520215e-01 3.70 3.715497105e-01 3.72 2.929590678e-01 3.74 2.200272201e-01 3.76 1.524216392e-01 3.78 8.982902040e-02 3.80 3.195421102e-02 3.82 -2.148082126e-02 3.84 -7.081123068e-02 3.86 -1.161993961e-01 3.88 -1.578708415e-01 3.90 -1.960485359e-01 3.92 -2.309421465e-01 3.94 -2.627489665e-01 3.96 -2.916547912e-01 3.98 -3.178347400e-01 4.00 -3.414540256e-01 4.02 -3.626686694e-01 4.04 -3.816261639e-01 4.06 -3.984660834e-01 4.08 -4.133206421e-01 4.10 -4.263152045e-01 4.12 -4.375687454e-01 4.14 -4.471942661e-01 4.16 -4.552991657e-01 4.18 -4.619855716e-01 4.20 -4.673506319e-01 4.22 -4.714867723e-01 4.24 -4.744819210e-01 4.26 -4.764197044e-01 4.28 -4.773796172e-01 4.30 -4.774371696e-01 4.32 -4.766730021e-01 4.34 -4.752110014e-01 4.36 -4.730357482e-01 4.38 -4.702102710e-01 4.40 -4.667938168e-01 4.42 -4.628419591e-01 4.44 -4.584067055e-01 4.46 -4.535366014e-01 4.48 -4.482768356e-01 4.50 -4.426693458e-01 4.52 -4.367529276e-01 4.54 -4.305633473e-01 4.56 -4.241334589e-01 4.58 -4.174933269e-01 4.60 -4.106703544e-01 4.62 -4.036894163e-01 4.64 -3.965729989e-01 4.66 -3.893413428e-01 4.68 -3.820125915e-01 4.70 -3.746029426e-01 4.72 -3.671268015e-01 4.74 -3.595969365e-01 4.76 -3.520246340e-01 4.78 -3.444198526e-01 4.80 -3.367913745e-01 4.82 -3.291469538e-01 4.84 -3.214934595e-01 4.86 -3.138370126e-01 4.88 -3.061831163e-01 4.90 -2.985367777e-01 4.92 -2.909026215e-01 4.94 -2.832849930e-01 4.96 -2.756880525e-01 4.98 -2.681158575e-01 5.00 -2.605724361e-01 5.02 -2.530618477e-01 5.04 -2.455882345e-01 5.06 -2.381558617e-01 5.08 -2.307691474e-01 5.10 -2.234326831e-01 5.12 -2.161512447e-01 5.14 -2.089297946e-01 5.16 -2.017734765e-01 5.18 -1.946876023e-01 5.20 -1.876776327e-01 5.22 -1.807491528e-01 5.24 -1.739078418e-01 5.26 -1.671594398e-01 5.28 -1.605097110e-01 5.30 -1.539644047e-01 5.32 -1.475292147e-01 5.34 -1.412097378e-01 5.36 -1.350114330e-01 5.38 -1.289395802e-01 5.40 -1.229992408e-01 5.42 -1.172174394e-01 5.44 -1.115801659e-01 5.46 -1.060826555e-01 5.48 -1.007295614e-01 5.50 -9.552504541e-02 5.52 -9.047276758e-02 5.54 -8.557587792e-02 5.56 -8.083701154e-02 5.58 -7.625828655e-02 5.60 -7.184130516e-02 5.62 -6.758715769e-02 5.64 -6.349642973e-02 5.66 -5.956921216e-02 5.68 -5.580511400e-02 5.70 -5.220327805e-02 5.72 -4.876239896e-02 5.74 -4.548074364e-02 5.76 -4.235617384e-02 5.78 -3.938617052e-02 5.80 -3.656785985e-02 5.82 -3.389804063e-02 5.84 -3.137321263e-02 5.86 -2.898960592e-02 5.88 -2.674321053e-02 5.90 -2.462980653e-02 5.92 -2.264499398e-02 5.94 -2.078422269e-02 5.96 -1.904282146e-02 5.98 -1.741602660e-02 6.00 -1.589900952e-02