# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Kolotova-L-N-Kuksin-A-Y-et-al--U-Mo # implementation = 2018--Starikov-S-V--U-Mo--LAMMPS--ipr2 # composition = Mo2U # 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 1.418938319e+02 0.98 1.311104889e+02 1.00 1.210062013e+02 1.02 1.115472382e+02 1.04 1.027828483e+02 1.06 9.477795846e+01 1.08 8.748465973e+01 1.10 8.085961751e+01 1.12 7.466671072e+01 1.14 6.905556053e+01 1.16 6.389117191e+01 1.18 5.909662740e+01 1.20 5.462664164e+01 1.22 5.046104197e+01 1.24 4.660249794e+01 1.26 4.305907059e+01 1.28 3.984324201e+01 1.30 3.692328945e+01 1.32 3.426353191e+01 1.34 3.181142936e+01 1.36 2.953800442e+01 1.38 2.741864879e+01 1.40 2.544053816e+01 1.42 2.360340385e+01 1.44 2.191250578e+01 1.46 2.034566216e+01 1.48 1.888619151e+01 1.50 1.752819789e+01 1.52 1.625983157e+01 1.54 1.508242586e+01 1.56 1.398912545e+01 1.58 1.296915991e+01 1.60 1.201384148e+01 1.62 1.110854083e+01 1.64 1.026491843e+01 1.66 9.466685960e+00 1.68 8.715465760e+00 1.70 8.012144229e+00 1.72 7.350520025e+00 1.74 6.728941436e+00 1.76 6.147951668e+00 1.78 5.608814736e+00 1.80 5.117068058e+00 1.82 4.558720480e+00 1.84 4.093746805e+00 1.86 3.649200505e+00 1.88 3.230102721e+00 1.90 2.836378189e+00 1.92 2.461944129e+00 1.94 2.101017930e+00 1.96 1.751140068e+00 1.98 1.410479543e+00 2.00 1.078368134e+00 2.02 7.545262795e-01 2.04 4.387362690e-01 2.06 1.301970750e-01 2.08 -1.723469660e-01 2.10 -4.675359345e-01 2.12 -7.509117643e-01 2.14 -1.017789123e+00 2.16 -1.265017107e+00 2.18 -1.489712291e+00 2.20 -1.690684346e+00 2.22 -1.873459660e+00 2.24 -2.040300566e+00 2.26 -2.192927003e+00 2.28 -2.333678591e+00 2.30 -2.464766595e+00 2.32 -2.627233699e+00 2.34 -2.813762192e+00 2.36 -3.047841764e+00 2.38 -3.320359507e+00 2.40 -3.538579246e+00 2.42 -3.736686767e+00 2.44 -3.924260915e+00 2.46 -4.100200387e+00 2.48 -4.260903507e+00 2.50 -4.402172068e+00 2.52 -4.523865606e+00 2.54 -4.629219822e+00 2.56 -4.720588593e+00 2.58 -4.797588202e+00 2.60 -4.860560789e+00 2.62 -4.910856696e+00 2.64 -4.949556850e+00 2.66 -4.976674482e+00 2.68 -4.992040735e+00 2.70 -4.996578480e+00 2.72 -4.992267905e+00 2.74 -4.980455401e+00 2.76 -4.961945075e+00 2.78 -4.936852575e+00 2.80 -4.904836607e+00 2.82 -4.865409764e+00 2.84 -4.818039738e+00 2.86 -4.762552923e+00 2.88 -4.699630992e+00 2.90 -4.630491283e+00 2.92 -4.556800235e+00 2.94 -4.480669999e+00 2.96 -4.404200054e+00 2.98 -4.328858285e+00 3.00 -4.255773749e+00 3.02 -4.185886902e+00 3.04 -4.119809807e+00 3.06 -4.057201649e+00 3.08 -3.997053305e+00 3.10 -3.938150511e+00 3.12 -3.878852818e+00 3.14 -3.817811312e+00 3.16 -3.754243581e+00 3.18 -3.687708112e+00 3.20 -3.618150254e+00 3.22 -3.545865849e+00 3.24 -3.471527655e+00 3.26 -3.395271086e+00 3.28 -3.317051500e+00 3.30 -3.237017679e+00 3.32 -3.155250893e+00 3.34 -3.071746471e+00 3.36 -2.986403987e+00 3.38 -2.899019239e+00 3.40 -2.809537379e+00 3.42 -2.718023122e+00 3.44 -2.624557710e+00 3.46 -2.529297153e+00 3.48 -2.432464925e+00 3.50 -2.334498713e+00 3.52 -2.236023601e+00 3.54 -2.137859855e+00 3.56 -2.041053287e+00 3.58 -1.946903607e+00 3.60 -1.856965833e+00 3.62 -1.772928559e+00 3.64 -1.696028397e+00 3.66 -1.627330675e+00 3.68 -1.567882032e+00 3.70 -1.518508013e+00 3.72 -1.479064716e+00 3.74 -1.448870278e+00 3.76 -1.426748123e+00 3.78 -1.410900683e+00 3.80 -1.399366298e+00 3.82 -1.390253563e+00 3.84 -1.382149792e+00 3.86 -1.373799815e+00 3.88 -1.364034368e+00 3.90 -1.351756733e+00 3.92 -1.335922958e+00 3.94 -1.315514445e+00 3.96 -1.289501648e+00 3.98 -1.256802827e+00 4.00 -1.216230987e+00 4.02 -1.166893274e+00 4.04 -1.109246914e+00 4.06 -1.044064136e+00 4.08 -9.730062581e-01 4.10 -8.962236775e-01 4.12 -8.020781717e-01 4.14 -6.827390666e-01 4.16 -5.359659457e-01 4.18 -3.649509638e-01 4.20 -1.777060702e-01 4.22 1.398131402e-02 4.24 1.959709325e-01 4.26 3.534890305e-01 4.28 4.730190851e-01 4.30 5.444001821e-01 4.32 5.631082961e-01 4.34 5.329377231e-01 4.36 4.660335096e-01 4.38 3.793705902e-01 4.40 2.897327882e-01 4.42 2.102064340e-01 4.44 1.483420264e-01 4.46 1.057290809e-01 4.48 7.869251025e-02 4.50 5.978900011e-02 4.52 3.981683712e-02 4.54 1.470871931e-02 4.56 -1.304508375e-02 4.58 -4.305661647e-02 4.60 -7.444570140e-02 4.62 -1.060327079e-01 4.64 -1.364423966e-01 4.66 -1.646969515e-01 4.68 -1.905991049e-01 4.70 -2.140087611e-01 4.72 -2.347924803e-01 4.74 -2.528289415e-01 4.76 -2.680059170e-01 4.78 -2.802185374e-01 4.80 -2.893663776e-01 4.82 -2.953501045e-01 4.84 -2.981013613e-01 4.86 -2.977352751e-01 4.88 -2.944231449e-01 4.90 -2.883222122e-01 4.92 -2.795735980e-01 4.94 -2.683012368e-01 4.96 -2.546514101e-01 4.98 -2.389133818e-01 5.00 -2.214111063e-01 5.02 -2.024703012e-01 5.04 -1.824240047e-01 5.06 -1.616166180e-01 5.08 -1.404085356e-01 5.10 -1.191779985e-01 5.12 -9.821272251e-02 5.14 -7.783756123e-02 5.16 -5.895489765e-02 5.18 -4.242991459e-02 5.20 -2.894499583e-02 5.22 -1.893931420e-02 5.24 -1.256786981e-02 5.26 -9.685325194e-03 5.28 -9.856935365e-03 5.30 -1.245047874e-02 5.32 -1.674052426e-02 5.34 -2.196546110e-02 5.36 -2.738042199e-02 5.38 -3.244378431e-02 5.40 -3.718108578e-02 5.42 -4.142413624e-02 5.44 -4.498662690e-02 5.46 -4.769817323e-02 5.48 -4.941025883e-02 5.50 -5.000146951e-02 5.52 -4.938351564e-02 5.54 -4.750552496e-02 5.56 -4.435904267e-02 5.58 -3.998580164e-02 5.60 -3.455372873e-02 5.62 -2.832322152e-02 5.64 -2.156495107e-02 5.66 -1.454577237e-02 5.68 -7.518166835e-03 5.70 -7.117110245e-04 5.72 5.673463975e-03 5.74 1.147153550e-02 5.76 1.655320080e-02 5.78 2.082704898e-02 5.80 2.423797988e-02 5.82 2.676557912e-02 5.84 2.842043914e-02 5.86 2.923952591e-02 5.88 2.928147057e-02 5.90 2.862442015e-02 5.92 2.737504512e-02 5.94 2.564825413e-02 5.96 2.355662954e-02 5.98 2.120813807e-02 6.00 1.868766588e-02