# 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 = Id2Rb # 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 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 nan 1.24 nan 1.26 nan 1.28 nan 1.30 1.642484600e+07 1.32 1.304147327e+07 1.34 1.039058589e+07 1.36 8.306080791e+06 1.38 6.661187295e+06 1.40 5.358768772e+06 1.42 4.324106702e+06 1.44 3.499512892e+06 1.46 2.840284862e+06 1.48 2.311660631e+06 1.50 1.886514724e+06 1.52 1.543610636e+06 1.54 1.266266889e+06 1.56 1.041339793e+06 1.58 8.584405583e+05 1.60 7.093333922e+05 1.62 5.874703306e+05 1.64 4.876301399e+05 1.66 4.056382653e+05 1.68 3.381479225e+05 1.70 2.824685614e+05 1.72 2.364319601e+05 1.74 1.982863895e+05 1.76 1.666128973e+05 1.78 1.402595378e+05 1.80 1.182889138e+05 1.82 9.993647943e+04 1.84 8.457716255e+04 1.86 7.169892879e+04 1.88 6.088140469e+04 1.90 5.177879537e+04 1.92 4.410593069e+04 1.94 3.762730054e+04 1.96 3.214799586e+04 1.98 2.750639200e+04 2.00 2.356824710e+04 2.02 2.022176959e+04 2.04 1.737378619e+04 2.06 1.494647382e+04 2.08 1.287471997e+04 2.10 1.110395767e+04 2.12 9.588381551e+03 2.14 8.289467394e+03 2.16 7.174780785e+03 2.18 6.216964117e+03 2.20 5.392907933e+03 2.22 4.683062514e+03 2.24 4.070871635e+03 2.26 3.542283604e+03 2.28 3.085349192e+03 2.30 2.689912458e+03 2.32 2.347321462e+03 2.34 2.050195999e+03 2.36 1.792232620e+03 2.38 1.568040113e+03 2.40 1.373002602e+03 2.42 1.203168604e+03 2.44 1.055134820e+03 2.46 9.259823158e+02 2.48 8.132003584e+02 2.50 7.146265545e+02 2.52 6.283962372e+02 2.54 5.528999486e+02 2.56 4.867472449e+02 2.58 4.287353210e+02 2.60 3.778220198e+02 2.62 3.331055186e+02 2.64 2.938040681e+02 2.66 2.592361177e+02 2.68 2.288105375e+02 2.70 2.020130307e+02 2.72 1.783957357e+02 2.74 1.575682931e+02 2.76 1.391901606e+02 2.78 1.229639980e+02 2.80 1.086299641e+02 2.82 9.596079637e+01 2.84 8.475739293e+01 2.86 7.484496906e+01 2.88 6.607180705e+01 2.90 5.830375069e+01 2.92 5.142417107e+01 2.94 4.532805694e+01 2.96 3.992445146e+01 2.98 3.513331116e+01 3.00 3.088414565e+01 3.02 2.711483377e+01 3.04 2.377059257e+01 3.06 2.080307865e+01 3.08 1.816960436e+01 3.10 1.583245357e+01 3.12 1.375828387e+01 3.14 1.191761351e+01 3.16 1.028435690e+01 3.18 8.835258867e+00 3.20 7.549862114e+00 3.22 6.410217133e+00 3.24 5.400234580e+00 3.26 4.505648987e+00 3.28 3.713807372e+00 3.30 3.013481380e+00 3.32 2.394961604e+00 3.34 1.849043205e+00 3.36 1.367934284e+00 3.38 9.446472183e-01 3.40 5.729660044e-01 3.42 2.473569551e-01 3.44 -3.711032164e-02 3.46 -2.848328153e-01 3.48 -4.997358891e-01 3.50 -6.853270961e-01 3.52 -8.447407703e-01 3.54 -9.807959140e-01 3.56 -1.096016915e+00 3.58 -1.192670664e+00 3.60 -1.272796345e+00 3.62 -1.338230599e+00 3.64 -1.390629521e+00 3.66 -1.431487876e+00 3.68 -1.462376732e+00 3.70 -1.484266136e+00 3.72 -1.498237920e+00 3.74 -1.505298310e+00 3.76 -1.506356478e+00 3.78 -1.502232276e+00 3.80 -1.493663653e+00 3.82 -1.481313542e+00 3.84 -1.465775990e+00 3.86 -1.447581683e+00 3.88 -1.427202951e+00 3.90 -1.405058351e+00 3.92 -1.381516916e+00 3.94 -1.356891128e+00 3.96 -1.331450803e+00 3.98 -1.305468298e+00 4.00 -1.279151169e+00 4.02 -1.252675385e+00 4.04 -1.226188410e+00 4.06 -1.199810982e+00 4.08 -1.173643032e+00 4.10 -1.147764227e+00 4.12 -1.122235990e+00 4.14 -1.097104525e+00 4.16 -1.072403020e+00 4.18 -1.048153669e+00 4.20 -1.024369516e+00 4.22 -1.001056130e+00 4.24 -9.782130893e-01 4.26 -9.558352908e-01 4.28 -9.339140911e-01 4.30 -9.124382768e-01 4.32 -8.913948811e-01 4.34 -8.707698541e-01 4.36 -8.505486019e-01 4.38 -8.307164063e-01 4.40 -8.112587401e-01 4.42 -7.921614916e-01 4.44 -7.734111137e-01 4.46 -7.549947095e-01 4.48 -7.369000679e-01 4.50 -7.194098406e-01 4.52 -7.022602700e-01 4.54 -6.853268219e-01 4.56 -6.686122756e-01 4.58 -6.521180660e-01 4.60 -6.358444267e-01 4.62 -6.197905274e-01 4.64 -6.039546066e-01 4.66 -5.883340998e-01 4.68 -5.729257651e-01 4.70 -5.577258051e-01 4.72 -5.427299865e-01 4.74 -5.279337567e-01 4.76 -5.133323578e-01 4.78 -4.989209372e-01 4.80 -4.846946551e-01 4.82 -4.706487876e-01 4.84 -4.567788252e-01 4.86 -4.430805660e-01 4.88 -4.295502027e-01 4.90 -4.161844026e-01 4.92 -4.029803800e-01 4.94 -3.899359595e-01 4.96 -3.770489892e-01 4.98 -3.643186790e-01 5.00 -3.517457580e-01 5.02 -3.393309183e-01 5.04 -3.270756299e-01 5.06 -3.149821403e-01 5.08 -3.030534614e-01 5.10 -2.912933451e-01 5.12 -2.797062476e-01 5.14 -2.682972824e-01 5.16 -2.570721625e-01 5.18 -2.460364233e-01 5.20 -2.351968367e-01 5.22 -2.245613241e-01 5.24 -2.141372229e-01 5.26 -2.039320615e-01 5.28 -1.939534596e-01 5.30 -1.842090280e-01 5.32 -1.747062665e-01 5.34 -1.654524630e-01 5.36 -1.564545945e-01 5.38 -1.477192328e-01 5.40 -1.392524540e-01 5.42 -1.310597555e-01 5.44 -1.231459798e-01 5.46 -1.155152470e-01 5.48 -1.081708966e-01 5.50 -1.011154397e-01 5.52 -9.435052116e-02 5.54 -8.787689270e-02 5.56 -8.169439741e-02 5.58 -7.580196460e-02 5.60 -7.019761560e-02 5.62 -6.487847972e-02 5.64 -5.984081997e-02 5.66 -5.508006775e-02 5.68 -5.059086579e-02 5.70 -4.636711841e-02 5.72 -4.240204808e-02 5.74 -3.868825728e-02 5.76 -3.521779462e-02 5.78 -3.198222408e-02 5.80 -2.897269631e-02 5.82 -2.618002098e-02 5.84 -2.359473914e-02 5.86 -2.120719465e-02 5.88 -1.900760384e-02 5.90 -1.698612258e-02 5.92 -1.513291005e-02 5.94 -1.343818873e-02 5.96 -1.189229995e-02 5.98 -1.048575475e-02 6.00 -9.209279644e-03