# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--LAMMPS--ipr1 # composition = H2W # 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 2023-09-27 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 1.286569338e+03 0.82 1.160297307e+03 0.84 1.046835135e+03 0.86 9.446378342e+02 0.88 8.523021881e+02 0.90 7.685292681e+02 0.92 6.923708426e+02 0.94 6.231818708e+02 0.96 5.604473598e+02 0.98 5.037283268e+02 1.00 4.524785718e+02 1.02 4.061220516e+02 1.04 3.640249335e+02 1.06 3.254761619e+02 1.08 2.898563509e+02 1.10 2.568684849e+02 1.12 2.263634389e+02 1.14 1.980732995e+02 1.16 1.717886711e+02 1.18 1.474283222e+02 1.20 1.258375635e+02 1.22 1.070786043e+02 1.24 9.084066770e+01 1.26 7.683491453e+01 1.28 6.480035567e+01 1.30 5.450192900e+01 1.32 4.570035101e+01 1.34 3.816502329e+01 1.36 3.169341381e+01 1.38 2.612065981e+01 1.40 2.133237322e+01 1.42 1.724496617e+01 1.44 1.379099934e+01 1.46 1.088194841e+01 1.48 8.429975748e+00 1.50 6.356184362e+00 1.52 4.590807248e+00 1.54 3.077638385e+00 1.56 1.774323935e+00 1.58 6.503505905e-01 1.60 -3.142641293e-01 1.62 -1.126318277e+00 1.64 -1.784665731e+00 1.66 -2.298084479e+00 1.68 -2.679493036e+00 1.70 -2.947077350e+00 1.72 -3.122804828e+00 1.74 -3.226155929e+00 1.76 -3.275843053e+00 1.78 -3.290052150e+00 1.80 -3.285407456e+00 1.82 -3.276103469e+00 1.84 -3.273058520e+00 1.86 -3.282942764e+00 1.88 -3.307100846e+00 1.90 -3.340342274e+00 1.92 -3.373937321e+00 1.94 -3.402178494e+00 1.96 -3.423970380e+00 1.98 -3.440741630e+00 2.00 -3.453380547e+00 2.02 -3.462202033e+00 2.04 -3.466947335e+00 2.06 -3.466897394e+00 2.08 -3.461672534e+00 2.10 -3.449516834e+00 2.12 -3.415845503e+00 2.14 -3.356640951e+00 2.16 -3.279623045e+00 2.18 -3.195105501e+00 2.20 -3.109336350e+00 2.22 -3.021403595e+00 2.24 -2.924722189e+00 2.26 -2.820303645e+00 2.28 -2.712085553e+00 2.30 -2.602891240e+00 2.32 -2.494916546e+00 2.34 -2.390024171e+00 2.36 -2.289887900e+00 2.38 -2.196028588e+00 2.40 -2.109773883e+00 2.42 -2.032165937e+00 2.44 -1.963831573e+00 2.46 -1.904796060e+00 2.48 -1.854334288e+00 2.50 -1.810840646e+00 2.52 -1.771664201e+00 2.54 -1.733063455e+00 2.56 -1.692815114e+00 2.58 -1.650989673e+00 2.60 -1.607824988e+00 2.62 -1.563624877e+00 2.64 -1.518755166e+00 2.66 -1.473652526e+00 2.68 -1.428819104e+00 2.70 -1.384834374e+00 2.72 -1.342362846e+00 2.74 -1.302101082e+00 2.76 -1.264450005e+00 2.78 -1.229629739e+00 2.80 -1.197746821e+00 2.82 -1.168714813e+00 2.84 -1.142106443e+00 2.86 -1.117013116e+00 2.88 -1.092940951e+00 2.90 -1.069955796e+00 2.92 -1.047671416e+00 2.94 -1.031025282e+00 2.96 -1.005020046e+00 2.98 -9.706452718e-01 3.00 -9.499256134e-01 3.02 -9.435888343e-01 3.04 -9.461591570e-01 3.06 -9.523315982e-01 3.08 -9.580443669e-01 3.10 -9.625427391e-01 3.12 -9.658126537e-01 3.14 -9.678495712e-01 3.16 -9.686580873e-01 3.18 -9.682514395e-01 3.20 -9.666511132e-01 3.22 -9.638864519e-01 3.24 -9.599941564e-01 3.26 -9.550178481e-01 3.28 -9.490077976e-01 3.30 -9.420174759e-01 3.32 -9.341011530e-01 3.34 -9.253164835e-01 3.36 -9.157241544e-01 3.38 -9.053875810e-01 3.40 -8.943722341e-01 3.42 -8.827453757e-01 3.44 -8.705752453e-01 3.46 -8.579308099e-01 3.48 -8.448812415e-01 3.50 -8.314951850e-01 3.52 -8.178405520e-01 3.54 -8.039837993e-01 3.56 -7.899895570e-01 3.58 -7.759198940e-01 3.60 -7.618342105e-01 3.62 -7.477882718e-01 3.64 -7.338339738e-01 3.66 -7.200188136e-01 3.68 -7.063852719e-01 3.70 -6.929702640e-01 3.72 -6.798047291e-01 3.74 -6.669130946e-01 3.76 -6.543128122e-01 3.78 -6.420135225e-01 3.80 -6.300169865e-01 3.82 -6.183162939e-01 3.84 -6.068952365e-01 3.86 -5.957280775e-01 3.88 -5.847787169e-01 3.90 -5.740005433e-01 3.92 -5.633354775e-01 3.94 -5.527165543e-01 3.96 -5.421149804e-01 3.98 -5.315392861e-01 4.00 -5.209995839e-01 4.02 -5.105058746e-01 4.04 -5.000681112e-01 4.06 -4.896774464e-01 4.08 -4.791820926e-01 4.10 -4.683866821e-01 4.12 -4.571305017e-01 4.14 -4.452843330e-01 4.16 -4.327505011e-01 4.18 -4.194594893e-01 4.20 -4.053688791e-01 4.22 -3.904615270e-01 4.24 -3.747432890e-01 4.26 -3.582410070e-01 4.28 -3.410016834e-01 4.30 -3.230895983e-01 4.32 -3.045852656e-01 4.34 -2.855833974e-01 4.36 -2.661843701e-01 4.38 -2.463858919e-01 4.40 -2.266219166e-01 4.42 -2.079012859e-01 4.44 -1.885501674e-01 4.46 -1.670959063e-01 4.48 -1.442239544e-01 4.50 -1.222652276e-01 4.52 -1.024573500e-01 4.54 -8.513159161e-02 4.56 -7.019700945e-02 4.58 -5.741561606e-02 4.60 -4.651877591e-02 4.62 -3.724509367e-02 4.64 -2.933501940e-02 4.66 -2.252335801e-02 4.68 -1.667765359e-02 4.70 -1.179801092e-02 4.72 -7.867642668e-03 4.74 -4.845623387e-03 4.76 -2.664999575e-03 4.78 -1.230890516e-03 4.80 -4.186118791e-04 4.82 -7.177593946e-05 4.84 -4.123069928e-07 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