# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--LAMMPS--ipr1 # composition = B2Zr # 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 2022-06-09 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 4.097519355e+02 0.92 3.720338177e+02 0.94 3.380093628e+02 0.96 3.073337332e+02 0.98 2.796682505e+02 1.00 2.545204304e+02 1.02 2.316702076e+02 1.04 2.110072831e+02 1.06 1.922917055e+02 1.08 1.753020091e+02 1.10 1.598588739e+02 1.12 1.457421236e+02 1.14 1.327875231e+02 1.16 1.208974176e+02 1.18 1.100468544e+02 1.20 1.001590490e+02 1.22 9.113898566e+01 1.24 8.293511078e+01 1.26 7.548452099e+01 1.28 6.868049413e+01 1.30 6.245853221e+01 1.32 5.675824305e+01 1.34 5.152200848e+01 1.36 4.669604885e+01 1.38 4.222496978e+01 1.40 3.809776789e+01 1.42 3.429897941e+01 1.44 3.078642097e+01 1.46 2.753303234e+01 1.48 2.452347452e+01 1.50 2.176328913e+01 1.52 1.927949566e+01 1.54 1.708415216e+01 1.56 1.508712802e+01 1.58 1.325709548e+01 1.60 1.158068566e+01 1.62 1.004562567e+01 1.64 8.645069500e+00 1.66 7.380264695e+00 1.68 6.239036563e+00 1.70 5.206048628e+00 1.72 4.259360353e+00 1.74 3.375250339e+00 1.76 2.531618042e+00 1.78 1.715875508e+00 1.80 9.365762232e-01 1.82 2.128173549e-01 1.84 -4.179518793e-01 1.86 -9.437719132e-01 1.88 -1.417169340e+00 1.90 -1.845757635e+00 1.92 -2.233490899e+00 1.94 -2.584771711e+00 1.96 -2.903338739e+00 1.98 -3.193898152e+00 2.00 -3.461471933e+00 2.02 -3.708043617e+00 2.04 -3.938406535e+00 2.06 -4.155923499e+00 2.08 -4.350075434e+00 2.10 -4.457207367e+00 2.12 -4.587437624e+00 2.14 -4.731479274e+00 2.16 -4.849097432e+00 2.18 -4.927750097e+00 2.20 -4.992154144e+00 2.22 -5.044612870e+00 2.24 -5.086089175e+00 2.26 -5.117476379e+00 2.28 -5.139603188e+00 2.30 -5.153238305e+00 2.32 -5.159094698e+00 2.34 -5.157833573e+00 2.36 -5.150068050e+00 2.38 -5.136366582e+00 2.40 -5.117256123e+00 2.42 -5.093225073e+00 2.44 -5.064726012e+00 2.46 -5.032178238e+00 2.48 -4.995970122e+00 2.50 -4.956461298e+00 2.52 -4.913984701e+00 2.54 -4.868848448e+00 2.56 -4.821337602e+00 2.58 -4.771715795e+00 2.60 -4.720226753e+00 2.62 -4.667095694e+00 2.64 -4.612530647e+00 2.66 -4.556723664e+00 2.68 -4.499851952e+00 2.70 -4.442078928e+00 2.72 -4.383555192e+00 2.74 -4.324419441e+00 2.76 -4.264799314e+00 2.78 -4.204812177e+00 2.80 -4.144565854e+00 2.82 -4.084004581e+00 2.84 -4.015260985e+00 2.86 -3.934887293e+00 2.88 -3.844643671e+00 2.90 -3.746726547e+00 2.92 -3.643733865e+00 2.94 -3.538613303e+00 2.96 -3.434573271e+00 2.98 -3.334932914e+00 3.00 -3.242892264e+00 3.02 -3.161224755e+00 3.04 -3.091932966e+00 3.06 -3.035950918e+00 3.08 -2.987944569e+00 3.10 -2.940380533e+00 3.12 -2.893228458e+00 3.14 -2.846510534e+00 3.16 -2.800246613e+00 3.18 -2.754454379e+00 3.20 -2.700013810e+00 3.22 -2.626070643e+00 3.24 -2.533677755e+00 3.26 -2.424015149e+00 3.28 -2.298224695e+00 3.30 -2.156271731e+00 3.32 -1.986012627e+00 3.34 -1.750545226e+00 3.36 -1.484804286e+00 3.38 -1.223186197e+00 3.40 -9.742071478e-01 3.42 -7.436424236e-01 3.44 -5.364021088e-01 3.46 -3.565093052e-01 3.48 -2.072634777e-01 3.50 -9.227226989e-02 3.52 -1.898664515e-02 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00