# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Oh-Y-Sung-S-Jang-J-i-et-al--W-H # implementation = 2024--Oh-Y--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 2026-08-31 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 4.324264601e+02 0.84 3.913220954e+02 0.86 3.538499389e+02 0.88 3.197047796e+02 0.90 2.886060857e+02 0.92 2.602960652e+02 0.94 2.345378773e+02 0.96 2.111139805e+02 0.98 1.898246092e+02 1.00 1.704863677e+02 1.02 1.529309323e+02 1.04 1.370038546e+02 1.06 1.225634568e+02 1.08 1.094798135e+02 1.10 9.763381195e+01 1.12 8.691628549e+01 1.14 7.722721474e+01 1.16 6.847499095e+01 1.18 6.057573704e+01 1.20 5.345268158e+01 1.22 4.703558200e+01 1.24 4.126019314e+01 1.26 3.606777763e+01 1.28 3.140465489e+01 1.30 2.722178566e+01 1.32 2.347438965e+01 1.34 2.012159341e+01 1.36 1.712610628e+01 1.38 1.445392219e+01 1.40 1.207404527e+01 1.42 9.958237493e+00 1.44 8.080786665e+00 1.46 6.418294489e+00 1.48 4.949484338e+00 1.50 3.655021919e+00 1.52 2.517348960e+00 1.54 1.520529983e+00 1.56 6.501112128e-01 1.58 -1.070092636e-01 1.60 -7.627009795e-01 1.62 -1.327711059e+00 1.64 -1.811765455e+00 1.66 -2.223662143e+00 1.68 -2.571356926e+00 1.70 -2.862042430e+00 1.72 -3.102220848e+00 1.74 -3.297770861e+00 1.76 -3.454008985e+00 1.78 -3.575745791e+00 1.80 -3.667337741e+00 1.82 -3.732734780e+00 1.84 -3.775523871e+00 1.86 -3.798968722e+00 1.88 -3.805571787e+00 1.90 -3.797178403e+00 1.92 -3.775934195e+00 1.94 -3.743750220e+00 1.96 -3.702321526e+00 1.98 -3.653148714e+00 2.00 -3.597557578e+00 2.02 -3.536716996e+00 2.04 -3.471652926e+00 2.06 -3.403235709e+00 2.08 -3.332166901e+00 2.10 -3.258995324e+00 2.12 -3.184135955e+00 2.14 -3.107888222e+00 2.16 -3.030453644e+00 2.18 -2.951952842e+00 2.20 -2.872441984e+00 2.22 -2.791928800e+00 2.24 -2.710388268e+00 2.26 -2.627737643e+00 2.28 -2.543807341e+00 2.30 -2.458527355e+00 2.32 -2.371860094e+00 2.34 -2.283810576e+00 2.36 -2.194442583e+00 2.38 -2.103895054e+00 2.40 -2.012398686e+00 2.42 -1.920292668e+00 2.44 -1.828041472e+00 2.46 -1.736251567e+00 2.48 -1.645687907e+00 2.50 -1.557290020e+00 2.52 -1.472187479e+00 2.54 -1.391714530e+00 2.56 -1.317423603e+00 2.58 -1.251097423e+00 2.60 -1.194759429e+00 2.62 -1.150682219e+00 2.64 -1.120447953e+00 2.66 -1.094094396e+00 2.68 -1.068224585e+00 2.70 -1.042803078e+00 2.72 -1.017796496e+00 2.74 -9.931737819e-01 2.76 -9.689064491e-01 2.78 -9.449688390e-01 2.80 -9.213383811e-01 2.82 -8.979958677e-01 2.84 -8.749257418e-01 2.86 -8.521164031e-01 2.88 -8.295605263e-01 2.90 -8.072553923e-01 2.92 -7.852032192e-01 2.94 -7.634114836e-01 2.96 -7.418932101e-01 2.98 -7.206672047e-01 3.00 -6.997581985e-01 3.02 -6.791968627e-01 3.04 -6.590196481e-01 3.06 -6.392684001e-01 3.08 -6.199897012e-01 3.10 -6.012338990e-01 3.12 -5.830537858e-01 3.14 -5.655029285e-01 3.16 -5.486336684e-01 3.18 -5.324948519e-01 3.20 -5.171293969e-01 3.22 -5.025718390e-01 3.24 -4.888460348e-01 3.26 -4.759632194e-01 3.28 -4.639206101e-01 3.30 -4.527007202e-01 3.32 -4.422713539e-01 3.34 -4.325851239e-01 3.36 -4.235799379e-01 3.38 -4.151815954e-01 3.40 -4.073069655e-01 3.42 -3.998673758e-01 3.44 -3.927719748e-01 3.46 -3.859308432e-01 3.48 -3.792576681e-01 3.50 -3.726718517e-01 3.52 -3.660999866e-01 3.54 -3.594766959e-01 3.56 -3.527448935e-01 3.58 -3.458555623e-01 3.60 -3.387671802e-01 3.62 -3.314449296e-01 3.64 -3.238598262e-01 3.66 -3.159878811e-01 3.68 -3.078093828e-01 3.70 -2.993083511e-01 3.72 -2.904721870e-01 3.74 -2.812915126e-01 3.76 -2.717601795e-01 3.78 -2.618754119e-01 3.80 -2.516380514e-01 3.82 -2.410528696e-01 3.84 -2.301289258e-01 3.86 -2.188799480e-01 3.88 -2.073247262e-01 3.90 -1.954875078e-01 3.92 -1.833983901e-01 3.94 -1.710937056e-01 3.96 -1.586163967e-01 3.98 -1.460163775e-01 4.00 -1.333508790e-01 4.02 -1.206847766e-01 4.04 -1.080908967e-01 4.06 -9.565030067e-02 4.08 -8.345254379e-02 4.10 -7.159590780e-02 4.12 -6.018760727e-02 4.14 -4.934396546e-02 4.16 -3.919056597e-02 4.18 -2.986237887e-02 4.20 -2.150386970e-02 4.22 -1.426910589e-02 4.24 -8.321894265e-03 4.26 -3.836037617e-03 4.28 -9.960069111e-04 4.30 -8.059271390e-26 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