# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = VY2 # 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 1.346116469e+02 1.06 1.284997179e+02 1.08 1.226337219e+02 1.10 1.170043631e+02 1.12 1.116026842e+02 1.14 1.064200541e+02 1.16 1.014481563e+02 1.18 9.667897800e+01 1.20 9.210479900e+01 1.22 8.771818159e+01 1.24 8.351196036e+01 1.26 7.947923262e+01 1.28 7.561334897e+01 1.30 7.190790432e+01 1.32 6.835672920e+01 1.34 6.495388133e+01 1.36 6.169363751e+01 1.38 5.857048582e+01 1.40 5.557911805e+01 1.42 5.271442241e+01 1.44 4.997147649e+01 1.46 4.734554050e+01 1.48 4.483205069e+01 1.50 4.242661304e+01 1.52 4.012499716e+01 1.54 3.792313041e+01 1.56 3.581709221e+01 1.58 3.380310856e+01 1.60 3.187754677e+01 1.62 3.003691033e+01 1.64 2.827783403e+01 1.66 2.659707915e+01 1.68 2.499152894e+01 1.70 2.345818417e+01 1.72 2.199415886e+01 1.74 2.059667617e+01 1.76 1.926306446e+01 1.78 1.799075341e+01 1.80 1.677727037e+01 1.82 1.562023678e+01 1.84 1.451736473e+01 1.86 1.346645365e+01 1.88 1.246538713e+01 1.90 1.151212978e+01 1.92 1.060472434e+01 1.94 9.741288722e+00 1.96 8.920013318e+00 1.98 8.139158279e+00 2.00 7.397050964e+00 2.02 6.692083450e+00 2.04 6.022710141e+00 2.06 5.387445456e+00 2.08 4.784861600e+00 2.10 4.213586418e+00 2.12 3.672301323e+00 2.14 3.159739294e+00 2.16 2.674682953e+00 2.18 2.215962701e+00 2.20 1.782454928e+00 2.22 1.373080284e+00 2.24 9.868020090e-01 2.26 6.226243222e-01 2.28 2.795908734e-01 2.30 -4.321675703e-02 2.32 -3.466805014e-01 2.34 -6.316471996e-01 2.36 -8.989299422e-01 2.38 -1.149309369e+00 2.40 -1.383534920e+00 2.42 -1.602326043e+00 2.44 -1.806373361e+00 2.46 -1.996339792e+00 2.48 -2.172861642e+00 2.50 -2.336549643e+00 2.52 -2.487989974e+00 2.54 -2.627745229e+00 2.56 -2.756355360e+00 2.58 -2.874338588e+00 2.60 -2.982192278e+00 2.62 -3.080393785e+00 2.64 -3.169401269e+00 2.66 -3.249654483e+00 2.68 -3.321575535e+00 2.70 -3.385569612e+00 2.72 -3.442025693e+00 2.74 -3.491317224e+00 2.76 -3.533802772e+00 2.78 -3.569826654e+00 2.80 -3.599719544e+00 2.82 -3.623799050e+00 2.84 -3.642370276e+00 2.86 -3.655726352e+00 2.88 -3.664148950e+00 2.90 -3.667908770e+00 2.92 -3.667266009e+00 2.94 -3.662470808e+00 2.96 -3.653763673e+00 2.98 -3.641375879e+00 3.00 -3.625529853e+00 3.02 -3.606439533e+00 3.04 -3.584310710e+00 3.06 -3.559341346e+00 3.08 -3.531721879e+00 3.10 -3.501635502e+00 3.12 -3.469258423e+00 3.14 -3.434760118e+00 3.16 -3.398303549e+00 3.18 -3.360045380e+00 3.20 -3.320136169e+00 3.22 -3.278720549e+00 3.24 -3.235937390e+00 3.26 -3.191919954e+00 3.28 -3.146796032e+00 3.30 -3.100688073e+00 3.32 -3.053713303e+00 3.34 -3.005983833e+00 3.36 -2.957606763e+00 3.38 -2.908684277e+00 3.40 -2.859313734e+00 3.42 -2.809587756e+00 3.44 -2.759594310e+00 3.46 -2.709416792e+00 3.48 -2.659134112e+00 3.50 -2.608820770e+00 3.52 -2.558546949e+00 3.54 -2.508378594e+00 3.56 -2.458377506e+00 3.58 -2.408601430e+00 3.60 -2.359104155e+00 3.62 -2.309935615e+00 3.64 -2.261141991e+00 3.66 -2.212765821e+00 3.68 -2.164846115e+00 3.70 -2.117418472e+00 3.72 -2.070515202e+00 3.74 -2.024165449e+00 3.76 -1.978395325e+00 3.78 -1.933228036e+00 3.80 -1.888684017e+00 3.82 -1.844781070e+00 3.84 -1.801534496e+00 3.86 -1.758957233e+00 3.88 -1.717059994e+00 3.90 -1.675851400e+00 3.92 -1.635338114e+00 3.94 -1.595524977e+00 3.96 -1.556415131e+00 3.98 -1.518010151e+00 4.00 -1.480310164e+00 4.02 -1.443313972e+00 4.04 -1.407019162e+00 4.06 -1.371422220e+00 4.08 -1.336518636e+00 4.10 -1.302303000e+00 4.12 -1.268769106e+00 4.14 -1.235910032e+00 4.16 -1.203718233e+00 4.18 -1.172185615e+00 4.20 -1.141303614e+00 4.22 -1.111063260e+00 4.24 -1.081455245e+00 4.26 -1.052469982e+00 4.28 -1.024097654e+00 4.30 -9.963282734e-01 4.32 -9.691517167e-01 4.34 -9.425577726e-01 4.36 -9.165361765e-01 4.38 -8.910766439e-01 4.40 -8.661689002e-01 4.42 -8.418027069e-01 4.44 -8.179678850e-01 4.46 -7.946543349e-01 4.48 -7.718520543e-01 4.50 -7.495511532e-01 4.52 -7.277418667e-01 4.54 -7.064145657e-01 4.56 -6.855597661e-01 4.58 -6.651681357e-01 4.60 -6.452304999e-01 4.62 -6.257378458e-01 4.64 -6.066813257e-01 4.66 -5.880522584e-01 4.68 -5.698421307e-01 4.70 -5.520425973e-01 4.72 -5.346454799e-01 4.74 -5.176427667e-01 4.76 -5.010266099e-01 4.78 -4.847893238e-01 4.80 -4.689233822e-01 4.82 -4.534214154e-01 4.84 -4.382762071e-01 4.86 -4.234806907e-01 4.88 -4.090279465e-01 4.90 -3.949111973e-01 4.92 -3.811238053e-01 4.94 -3.676592681e-01 4.96 -3.545112152e-01 4.98 -3.416734039e-01 5.00 -3.291397165e-01 5.02 -3.169041557e-01 5.04 -3.049608420e-01 5.06 -2.933040097e-01 5.08 -2.819280040e-01 5.10 -2.708272774e-01 5.12 -2.600127751e-01 5.14 -2.507649569e-01 5.16 -2.505321971e-01 5.18 -2.680021710e-01 5.20 -2.786503976e-01 5.22 -2.712200237e-01 5.24 -2.639589202e-01 5.26 -2.568639934e-01 5.28 -2.499321776e-01 5.30 -2.431604358e-01 5.32 -2.365457611e-01 5.34 -2.300851777e-01 5.36 -2.237757416e-01 5.38 -2.176145415e-01 5.40 -2.115986999e-01 5.42 -2.057253732e-01 5.44 -1.999917526e-01 5.46 -1.943950648e-01 5.48 -1.889325721e-01 5.50 -1.836015731e-01 5.52 -1.783994030e-01 5.54 -1.733234338e-01 5.56 -1.683710747e-01 5.58 -1.635397721e-01 5.60 -1.588270099e-01 5.62 -1.542303098e-01 5.64 -1.497472310e-01 5.66 -1.453753702e-01 5.68 -1.411123623e-01 5.70 -1.369558793e-01 5.72 -1.329036313e-01 5.74 -1.289533655e-01 5.76 -1.251028666e-01 5.78 -1.213499567e-01 5.80 -1.176924946e-01 5.82 -1.141283761e-01 5.84 -1.106555337e-01 5.86 -1.072719361e-01 5.88 -1.039755881e-01 5.90 -1.007645304e-01 5.92 -9.818913272e-02 5.94 -1.029981083e-01 5.96 -1.251173733e-01 5.98 -1.271575852e-01 6.00 -5.604585704e-22