# 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 = MoU2 # 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 3.118792593e+02 0.98 2.879544699e+02 1.00 2.658476398e+02 1.02 2.454077800e+02 1.04 2.265706240e+02 1.06 2.092952964e+02 1.08 1.935021469e+02 1.10 1.791128022e+02 1.12 1.656478048e+02 1.14 1.534180963e+02 1.16 1.420431510e+02 1.18 1.314119241e+02 1.20 1.214681611e+02 1.22 1.121795435e+02 1.24 1.035291241e+02 1.26 9.552241803e+01 1.28 8.816561748e+01 1.30 8.143393434e+01 1.32 7.529897692e+01 1.34 6.971825312e+01 1.36 6.464770730e+01 1.38 6.003388536e+01 1.40 5.582805696e+01 1.42 5.199660765e+01 1.44 4.850696635e+01 1.46 4.530442646e+01 1.48 4.233932438e+01 1.50 3.957324326e+01 1.52 3.698316636e+01 1.54 3.455954858e+01 1.56 3.229122773e+01 1.58 2.997179650e+01 1.60 2.786540677e+01 1.62 2.581669349e+01 1.64 2.382974086e+01 1.66 2.190923245e+01 1.68 2.005854986e+01 1.70 1.828532679e+01 1.72 1.659760013e+01 1.74 1.500169523e+01 1.76 1.350313803e+01 1.78 1.210884004e+01 1.80 1.083254137e+01 1.82 9.575612454e+00 1.84 8.500862364e+00 1.86 7.530370550e+00 1.88 6.659309341e+00 1.90 5.878815888e+00 1.92 5.176299839e+00 1.94 4.540162257e+00 1.96 3.962169784e+00 1.98 3.434807482e+00 2.00 2.951944444e+00 2.02 2.508008098e+00 2.04 2.097175061e+00 2.06 1.713426384e+00 2.08 1.351286186e+00 2.10 1.007233375e+00 2.12 6.799437658e-01 2.14 3.711681286e-01 2.16 8.203426636e-02 2.18 -1.858610280e-01 2.20 -4.307684350e-01 2.22 -6.544763162e-01 2.24 -8.570245651e-01 2.26 -1.038428676e+00 2.28 -1.199417629e+00 2.30 -1.341441870e+00 2.32 -1.547217945e+00 2.34 -1.796213771e+00 2.36 -2.016818458e+00 2.38 -2.212841036e+00 2.40 -2.391800235e+00 2.42 -2.558529115e+00 2.44 -2.716420965e+00 2.46 -2.868470488e+00 2.48 -3.012937343e+00 2.50 -3.142850212e+00 2.52 -3.254354040e+00 2.54 -3.349980582e+00 2.56 -3.429574275e+00 2.58 -3.551194491e+00 2.60 -3.644093037e+00 2.62 -3.716979866e+00 2.64 -3.779185782e+00 2.66 -3.829261590e+00 2.68 -3.866255102e+00 2.70 -3.893961585e+00 2.72 -3.920976387e+00 2.74 -3.952032455e+00 2.76 -3.988631778e+00 2.78 -4.030089170e+00 2.80 -4.074316919e+00 2.82 -4.118327274e+00 2.84 -4.158908211e+00 2.86 -4.193315873e+00 2.88 -4.219692834e+00 2.90 -4.236865742e+00 2.92 -4.244249846e+00 2.94 -4.242127382e+00 2.96 -4.231534909e+00 2.98 -4.213579605e+00 3.00 -4.189195349e+00 3.02 -4.159024522e+00 3.04 -4.123349508e+00 3.06 -4.082292510e+00 3.08 -4.035756879e+00 3.10 -3.983424588e+00 3.12 -3.926171893e+00 3.14 -3.865294322e+00 3.16 -3.801797464e+00 3.18 -3.737252091e+00 3.20 -3.673733838e+00 3.22 -3.612946460e+00 3.24 -3.555696298e+00 3.26 -3.501316516e+00 3.28 -3.448958201e+00 3.30 -3.397879972e+00 3.32 -3.347179784e+00 3.34 -3.295821903e+00 3.36 -3.242662076e+00 3.38 -3.186466222e+00 3.40 -3.126125617e+00 3.42 -3.060608518e+00 3.44 -2.988536570e+00 3.46 -2.908110255e+00 3.48 -2.817644069e+00 3.50 -2.717169823e+00 3.52 -2.607355928e+00 3.54 -2.489023212e+00 3.56 -2.363201662e+00 3.58 -2.231180338e+00 3.60 -2.094522662e+00 3.62 -1.955063444e+00 3.64 -1.814856471e+00 3.66 -1.676170417e+00 3.68 -1.541448175e+00 3.70 -1.413152792e+00 3.72 -1.293270750e+00 3.74 -1.183559720e+00 3.76 -1.089249878e+00 3.78 -8.847040277e-01 3.80 -2.126122950e-01 3.82 1.043414559e+00 3.84 2.745817309e+00 3.86 4.669639154e+00 3.88 6.576668815e+00 3.90 8.264390923e+00 3.92 9.589896018e+00 3.94 1.047610512e+01 3.96 1.090670290e+01 3.98 1.091438271e+01 4.00 1.056629505e+01 4.02 9.945659241e+00 4.04 9.126755257e+00 4.06 8.178788672e+00 4.08 7.167740048e+00 4.10 6.152220045e+00 4.12 5.180596432e+00 4.14 4.289530428e+00 4.16 3.503731776e+00 4.18 2.836707838e+00 4.20 2.292268533e+00 4.22 1.866536001e+00 4.24 1.550168183e+00 4.26 1.330617646e+00 4.28 1.191170715e+00 4.30 1.068480466e+00 4.32 8.886692013e-01 4.34 6.283518847e-01 4.36 2.990205608e-01 4.38 -7.152552177e-02 4.40 -4.493481148e-01 4.42 -8.012312420e-01 4.44 -1.099038322e+00 4.46 -1.322134065e+00 4.48 -1.458338466e+00 4.50 -1.503803270e+00 4.52 -1.462171319e+00 4.54 -1.343259733e+00 4.56 -1.161376849e+00 4.58 -9.308240882e-01 4.60 -6.638276663e-01 4.62 -3.718990648e-01 4.64 -6.523920531e-02 4.66 2.441122997e-01 4.68 5.434397101e-01 4.70 8.214064352e-01 4.72 1.068129076e+00 4.74 1.275217899e+00 4.76 1.435824470e+00 4.78 1.544744233e+00 4.80 1.598588208e+00 4.82 1.596051323e+00 4.84 1.538798307e+00 4.86 1.434126687e+00 4.88 1.292254614e+00 4.90 1.124628257e+00 4.92 9.433274135e-01 4.94 7.604884578e-01 4.96 5.880458208e-01 4.98 4.373177696e-01 5.00 3.156774173e-01 5.02 2.258030996e-01 5.04 1.659306158e-01 5.06 1.304554112e-01 5.08 1.108458981e-01 5.10 9.678633416e-02 5.12 7.892136988e-02 5.14 5.883784161e-02 5.16 3.714646641e-02 5.18 1.321382248e-02 5.20 -1.322263067e-02 5.22 -4.222457751e-02 5.24 -7.356527351e-02 5.26 -1.066790413e-01 5.28 -1.408065388e-01 5.30 -1.752604518e-01 5.32 -2.092972059e-01 5.34 -2.421110731e-01 5.36 -2.728507049e-01 5.38 -3.010068489e-01 5.40 -3.269531385e-01 5.42 -3.500062989e-01 5.44 -3.694288287e-01 5.46 -3.845480479e-01 5.48 -3.947791023e-01 5.50 -3.996459966e-01 5.52 -3.988045903e-01 5.54 -3.920616495e-01 5.56 -3.793926398e-01 5.58 -3.609752654e-01 5.60 -3.375129633e-01 5.62 -3.100941745e-01 5.64 -2.798471211e-01 5.66 -2.478829709e-01 5.68 -2.152515204e-01 5.70 -1.829101733e-01 5.72 -1.516950359e-01 5.74 -1.223047202e-01 5.76 -9.528863821e-02 5.78 -7.104513257e-02 5.80 -4.982503650e-02 5.82 -3.174085705e-02 5.84 -1.678146540e-02 5.86 -4.829751104e-03 5.88 4.316835421e-03 5.90 1.092144486e-02 5.92 1.531252524e-02 5.94 1.791390194e-02 5.96 1.913192731e-02 5.98 1.924534251e-02 6.00 1.836012348e-02