# 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 = LiNa2 # 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 3.141922849e+02 1.10 2.934282793e+02 1.12 2.742190989e+02 1.14 2.564291057e+02 1.16 2.399343161e+02 1.18 2.246260481e+02 1.20 2.104016846e+02 1.22 1.971738026e+02 1.24 1.848618456e+02 1.26 1.733930218e+02 1.28 1.627030915e+02 1.30 1.527332068e+02 1.32 1.434290537e+02 1.34 1.347388970e+02 1.36 1.266194506e+02 1.38 1.190275952e+02 1.40 1.119261034e+02 1.42 1.052758674e+02 1.44 9.904661173e+01 1.46 9.320909237e+01 1.48 8.773458714e+01 1.50 8.259649665e+01 1.52 7.777008374e+01 1.54 7.323405201e+01 1.56 6.897016626e+01 1.58 6.495996083e+01 1.60 6.118706219e+01 1.62 5.763595290e+01 1.64 5.429245560e+01 1.66 5.114335519e+01 1.68 4.817647406e+01 1.70 4.538141214e+01 1.72 4.274810652e+01 1.74 4.026696452e+01 1.76 3.792873564e+01 1.78 3.572438507e+01 1.80 3.364603945e+01 1.82 3.168636140e+01 1.84 2.983731393e+01 1.86 2.809221004e+01 1.88 2.644503774e+01 1.90 2.489043486e+01 1.92 2.342275254e+01 1.94 2.203651181e+01 1.96 2.072662949e+01 1.98 1.948836213e+01 2.00 1.831712687e+01 2.02 1.720923638e+01 2.04 1.616092868e+01 2.06 1.516874007e+01 2.08 1.422948512e+01 2.10 1.333951142e+01 2.12 1.249690437e+01 2.14 1.169935641e+01 2.16 1.094417046e+01 2.18 1.022971130e+01 2.20 9.553957485e+00 2.22 8.915040904e+00 2.24 8.311223852e+00 2.26 7.740878143e+00 2.28 7.202466612e+00 2.30 6.694108491e+00 2.32 6.214863692e+00 2.34 5.763473478e+00 2.36 5.338594083e+00 2.38 4.938926333e+00 2.40 4.563209716e+00 2.42 4.210218486e+00 2.44 3.878759509e+00 2.46 3.567671566e+00 2.48 3.275825780e+00 2.50 3.001673396e+00 2.52 2.744166781e+00 2.54 2.502951532e+00 2.56 2.277041505e+00 2.58 2.065440515e+00 2.60 1.867208536e+00 2.62 1.681457417e+00 2.64 1.507274890e+00 2.66 1.343994778e+00 2.68 1.190887897e+00 2.70 1.047276930e+00 2.72 9.125343802e-01 2.74 7.860803378e-01 2.76 6.673799948e-01 2.78 5.559409435e-01 2.80 4.512960788e-01 2.82 3.529530088e-01 2.84 2.606479495e-01 2.86 1.740221801e-01 2.88 9.274559317e-02 2.90 1.651361596e-02 2.92 -5.495569267e-02 2.94 -1.219243295e-01 2.96 -1.846367859e-01 2.98 -2.433222176e-01 3.00 -2.981963339e-01 3.02 -3.494630046e-01 3.04 -3.973155925e-01 3.06 -4.419380266e-01 3.08 -4.835056378e-01 3.10 -5.221857825e-01 3.12 -5.581382851e-01 3.14 -5.915157300e-01 3.16 -6.224636352e-01 3.18 -6.511205387e-01 3.20 -6.776180269e-01 3.22 -7.020807314e-01 3.24 -7.246911154e-01 3.26 -7.455425218e-01 3.28 -7.649940894e-01 3.30 -7.828850637e-01 3.32 -7.991480835e-01 3.34 -8.138877965e-01 3.36 -8.271989960e-01 3.38 -8.391673314e-01 3.40 -8.498700230e-01 3.42 -8.593765751e-01 3.44 -8.677494790e-01 3.46 -8.750449005e-01 3.48 -8.813133449e-01 3.50 -8.866002945e-01 3.52 -8.909468133e-01 3.54 -8.943901165e-01 3.56 -8.969640995e-01 3.58 -8.986998259e-01 3.60 -8.996259727e-01 3.62 -8.997692322e-01 3.64 -8.991546699e-01 3.66 -8.978060412e-01 3.68 -8.957460663e-01 3.70 -8.929966672e-01 3.72 -8.896866217e-01 3.74 -8.857345298e-01 3.76 -8.811330699e-01 3.78 -8.759062495e-01 3.80 -8.700774884e-01 3.82 -8.636697342e-01 3.84 -8.567055555e-01 3.86 -8.492072168e-01 3.88 -8.411967371e-01 3.90 -8.326959348e-01 3.92 -8.237264608e-01 3.94 -8.143098224e-01 3.96 -8.044975840e-01 3.98 -7.944046820e-01 4.00 -7.838976236e-01 4.02 -7.730022869e-01 4.04 -7.617437832e-01 4.06 -7.501465212e-01 4.08 -7.382342655e-01 4.10 -7.260301895e-01 4.12 -7.135569223e-01 4.14 -7.008365896e-01 4.16 -6.878908494e-01 4.18 -6.747409226e-01 4.20 -6.614076171e-01 4.22 -6.479113484e-01 4.24 -6.342721543e-01 4.26 -6.205097056e-01 4.28 -6.066433126e-01 4.30 -5.926919277e-01 4.32 -5.786741440e-01 4.34 -5.646081916e-01 4.36 -5.505119303e-01 4.38 -5.364028401e-01 4.40 -5.222980101e-01 4.42 -5.082141244e-01 4.44 -4.941674481e-01 4.46 -4.801738116e-01 4.48 -4.662485937e-01 4.50 -4.524067056e-01 4.52 -4.386625736e-01 4.54 -4.250301229e-01 4.56 -4.115227612e-01 4.58 -3.981533635e-01 4.60 -3.849342575e-01 4.62 -3.718772105e-01 4.64 -3.589934167e-01 4.66 -3.462934869e-01 4.68 -3.337874390e-01 4.70 -3.214846901e-01 4.72 -3.093940505e-01 4.74 -2.975237189e-01 4.76 -2.858812799e-01 4.78 -2.744737022e-01 4.80 -2.633073396e-01 4.82 -2.523879324e-01 4.84 -2.417206114e-01 4.86 -2.313099026e-01 4.88 -2.211597340e-01 4.90 -2.112734435e-01 4.92 -2.016537878e-01 4.94 -1.923029535e-01 4.96 -1.832225683e-01 4.98 -1.744137140e-01 5.00 -1.658769405e-01 5.02 -1.576122806e-01 5.04 -1.496192658e-01 5.06 -1.418969430e-01 5.08 -1.344438920e-01 5.10 -1.272582436e-01 5.12 -1.203376985e-01 5.14 -1.136795471e-01 5.16 -1.072806891e-01 5.18 -1.011376544e-01 5.20 -9.524662411e-02 5.22 -8.960345182e-02 5.24 -8.420368540e-02 5.26 -7.904258899e-02 5.28 -7.411516522e-02 5.30 -6.941617756e-02 5.32 -6.494017268e-02 5.34 -6.068150290e-02 5.36 -5.663434853e-02 5.38 -5.279274007e-02 5.40 -4.915058018e-02 5.42 -4.570166540e-02 5.44 -4.243970747e-02 5.46 -3.935835427e-02 5.48 -3.645121019e-02 5.50 -3.371185595e-02 5.52 -3.113386779e-02 5.54 -2.871083593e-02 5.56 -2.643638224e-02 5.58 -2.430417716e-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