# 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 = Li2Na # 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 2.653182514e+02 1.10 2.475627557e+02 1.12 2.311491798e+02 1.14 2.159603848e+02 1.16 2.018867423e+02 1.18 1.888368178e+02 1.20 1.767209301e+02 1.22 1.654613630e+02 1.24 1.549896810e+02 1.26 1.452392736e+02 1.28 1.361534795e+02 1.30 1.276823859e+02 1.32 1.197793585e+02 1.34 1.123996016e+02 1.36 1.055057447e+02 1.38 9.906170345e+01 1.40 9.303437373e+01 1.42 8.738951611e+01 1.44 8.210404733e+01 1.46 7.715326544e+01 1.48 7.251319121e+01 1.50 6.816272448e+01 1.52 6.408111473e+01 1.54 6.024987425e+01 1.56 5.665449303e+01 1.58 5.327915808e+01 1.60 5.010839199e+01 1.62 4.713030824e+01 1.64 4.433232494e+01 1.66 4.170229197e+01 1.68 3.922883866e+01 1.70 3.690349171e+01 1.72 3.471642869e+01 1.74 3.265848660e+01 1.76 3.072018161e+01 1.78 2.889430493e+01 1.80 2.717390619e+01 1.82 2.555210629e+01 1.84 2.402160610e+01 1.86 2.257641888e+01 1.88 2.121200994e+01 1.90 1.992345000e+01 1.92 1.870587608e+01 1.94 1.755485345e+01 1.96 1.646633469e+01 1.98 1.543660703e+01 2.00 1.446217978e+01 2.02 1.354013066e+01 2.04 1.266760152e+01 2.06 1.184196757e+01 2.08 1.106081219e+01 2.10 1.032117850e+01 2.12 9.621772939e+00 2.14 8.960801142e+00 2.16 8.335693046e+00 2.18 7.745742828e+00 2.20 7.189242590e+00 2.22 6.664591339e+00 2.24 6.170277713e+00 2.26 5.704865312e+00 2.28 5.266980545e+00 2.30 4.855093548e+00 2.32 4.468159472e+00 2.34 4.104988662e+00 2.36 3.763663230e+00 2.38 3.443817103e+00 2.40 3.144380848e+00 2.42 2.864199318e+00 2.44 2.602161898e+00 2.46 2.357201199e+00 2.48 2.128292391e+00 2.50 1.913999515e+00 2.52 1.713823306e+00 2.54 1.527024031e+00 2.56 1.352712622e+00 2.58 1.190050682e+00 2.60 1.038249308e+00 2.62 8.965606679e-01 2.64 7.641263406e-01 2.66 6.405183299e-01 2.68 5.251218022e-01 2.70 4.173661773e-01 2.72 3.167228136e-01 2.74 2.227027480e-01 2.76 1.348543552e-01 2.78 5.276095610e-02 2.80 -2.396871065e-02 2.82 -9.572669141e-02 2.84 -1.627797073e-01 2.86 -2.254316896e-01 2.88 -2.839626966e-01 2.90 -3.386310765e-01 2.92 -3.896754801e-01 2.94 -4.373167078e-01 2.96 -4.817593851e-01 2.98 -5.231934602e-01 3.00 -5.617955293e-01 3.02 -5.977299947e-01 3.04 -6.313198185e-01 3.06 -6.625416166e-01 3.08 -6.914825334e-01 3.10 -7.182751053e-01 3.12 -7.430420874e-01 3.14 -7.658971066e-01 3.16 -7.869452467e-01 3.18 -8.062835797e-01 3.20 -8.240016576e-01 3.22 -8.401819768e-01 3.24 -8.549004230e-01 3.26 -8.682267066e-01 3.28 -8.805552824e-01 3.30 -8.916818372e-01 3.32 -9.014982265e-01 3.34 -9.100712444e-01 3.36 -9.174608737e-01 3.38 -9.237210691e-01 3.40 -9.289005049e-01 3.42 -9.330432824e-01 3.44 -9.361895929e-01 3.46 -9.383763312e-01 3.48 -9.396376593e-01 3.50 -9.400055175e-01 3.52 -9.395100818e-01 3.54 -9.381801698e-01 3.56 -9.360435937e-01 3.58 -9.331274640e-01 3.60 -9.294584450e-01 3.62 -9.250629648e-01 3.64 -9.199673837e-01 3.66 -9.141981227e-01 3.68 -9.077817574e-01 3.70 -9.007450793e-01 3.72 -8.933300377e-01 3.74 -8.853593460e-01 3.76 -8.768047102e-01 3.78 -8.677010807e-01 3.80 -8.580826050e-01 3.82 -8.479826736e-01 3.84 -8.374339494e-01 3.86 -8.264683835e-01 3.88 -8.151172200e-01 3.90 -8.034109904e-01 3.92 -7.913795006e-01 3.94 -7.790518106e-01 3.96 -7.664713037e-01 3.98 -7.537123115e-01 4.00 -7.407241823e-01 4.02 -7.275351513e-01 4.04 -7.141722449e-01 4.06 -7.006612878e-01 4.08 -6.870269117e-01 4.10 -6.732925645e-01 4.12 -6.594805211e-01 4.14 -6.456118966e-01 4.16 -6.317066616e-01 4.18 -6.177836598e-01 4.20 -6.038606292e-01 4.22 -5.899542258e-01 4.24 -5.760800507e-01 4.26 -5.622526801e-01 4.28 -5.484856985e-01 4.30 -5.347917347e-01 4.32 -5.211825010e-01 4.34 -5.076688339e-01 4.36 -4.942607380e-01 4.38 -4.809674312e-01 4.40 -4.677973909e-01 4.42 -4.547584025e-01 4.44 -4.418576071e-01 4.46 -4.291015497e-01 4.48 -4.164962278e-01 4.50 -4.040471381e-01 4.52 -3.917593228e-01 4.54 -3.796374136e-01 4.56 -3.676856742e-01 4.58 -3.559080404e-01 4.60 -3.443081567e-01 4.62 -3.328894107e-01 4.64 -3.216549643e-01 4.66 -3.106077808e-01 4.68 -2.997506490e-01 4.70 -2.890862040e-01 4.72 -2.786169432e-01 4.74 -2.683452402e-01 4.76 -2.582733538e-01 4.78 -2.484034349e-01 4.80 -2.387375291e-01 4.82 -2.292775769e-01 4.84 -2.200254109e-01 4.86 -2.109827506e-01 4.88 -2.021511951e-01 4.90 -1.935322137e-01 4.92 -1.851271352e-01 4.94 -1.769371356e-01 4.96 -1.689632255e-01 4.98 -1.612062367e-01 5.00 -1.536668082e-01 5.02 -1.463453732e-01 5.04 -1.392421456e-01 5.06 -1.323571083e-01 5.08 -1.256900009e-01 5.10 -1.192403103e-01 5.12 -1.130072617e-01 5.14 -1.069898111e-01 5.16 -1.011866402e-01 5.18 -9.559615259e-02 5.20 -9.021647185e-02 5.22 -8.504544193e-02 5.24 -8.008781956e-02 5.26 -7.542289349e-02 5.28 -7.094484391e-02 5.30 -6.665209069e-02 5.32 -6.254250777e-02 5.34 -5.861360104e-02 5.36 -5.486253072e-02 5.38 -5.128613470e-02 5.40 -4.788095280e-02 5.42 -4.464325166e-02 5.44 -4.156905016e-02 5.46 -3.865414499e-02 5.48 -3.589413646e-02 5.50 -3.328445417e-02 5.52 -3.082038238e-02 5.54 -2.849708504e-02 5.56 -2.630963022e-02 5.58 -2.425301386e-02 5.60 -2.232218270e-02 5.62 -2.051205622e-02 5.64 -1.881754758e-02 5.66 -1.723358350e-02 5.68 -1.575512283e-02 5.70 -1.437717392e-02 5.72 -1.309481074e-02 5.74 -1.190318764e-02 5.76 -1.079755270e-02 5.78 -9.773259895e-03 5.80 -8.825779732e-03 5.82 -7.950708703e-03 5.84 -7.143777366e-03 5.86 -6.400857181e-03 5.88 -5.717966123e-03 5.90 -5.091273126e-03 5.92 -4.517101402e-03 5.94 -3.991930716e-03 5.96 -3.512398656e-03 5.98 -3.075300996e-03 6.00 -2.677591188e-03