# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiZr2 # 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 2024-03-01 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 1.195607673e+02 1.06 1.141620228e+02 1.08 1.089697969e+02 1.10 1.039768904e+02 1.12 9.917633845e+01 1.14 9.456140294e+01 1.16 9.012556596e+01 1.18 8.586252290e+01 1.20 8.176617599e+01 1.22 7.783062791e+01 1.24 7.405017565e+01 1.26 7.041930449e+01 1.28 6.693268222e+01 1.30 6.358515345e+01 1.32 6.037173414e+01 1.34 5.728760624e+01 1.36 5.432811257e+01 1.38 5.148875170e+01 1.40 4.876517315e+01 1.42 4.615317263e+01 1.44 4.364868740e+01 1.46 4.124779184e+01 1.48 3.894669312e+01 1.50 3.674172695e+01 1.52 3.462935355e+01 1.54 3.260615366e+01 1.56 3.066882470e+01 1.58 2.881417703e+01 1.60 2.703913035e+01 1.62 2.534071020e+01 1.64 2.371604453e+01 1.66 2.216236038e+01 1.68 2.067698076e+01 1.70 1.925732145e+01 1.72 1.790088805e+01 1.74 1.660527305e+01 1.76 1.536815297e+01 1.78 1.418728565e+01 1.80 1.306050760e+01 1.82 1.198573137e+01 1.84 1.096094310e+01 1.86 9.984200082e+00 1.88 9.053628409e+00 1.90 8.167420707e+00 1.92 7.323833934e+00 1.94 6.521187236e+00 1.96 5.757859888e+00 1.98 5.032289284e+00 2.00 4.342969004e+00 2.02 3.688446924e+00 2.04 3.067323405e+00 2.06 2.478249521e+00 2.08 1.919925361e+00 2.10 1.391098366e+00 2.12 8.905617339e-01 2.14 4.171528672e-01 2.16 -3.024812614e-02 2.18 -4.527198892e-01 2.20 -8.513012178e-01 2.22 -1.226992426e+00 2.24 -1.580756662e+00 2.26 -1.913521182e+00 2.28 -2.226178586e+00 2.30 -2.519588015e+00 2.32 -2.794576298e+00 2.34 -3.051939081e+00 2.36 -3.292441900e+00 2.38 -3.516821232e+00 2.40 -3.725785507e+00 2.42 -3.920016088e+00 2.44 -4.100168214e+00 2.46 -4.266871923e+00 2.48 -4.420732932e+00 2.50 -4.562333499e+00 2.52 -4.692233247e+00 2.54 -4.810969969e+00 2.56 -4.919060403e+00 2.58 -5.017000977e+00 2.60 -5.105268538e+00 2.62 -5.184321049e+00 2.64 -5.254598267e+00 2.66 -5.316522399e+00 2.68 -5.370498730e+00 2.70 -5.416916239e+00 2.72 -5.456148186e+00 2.74 -5.488552687e+00 2.76 -5.514473261e+00 2.78 -5.534239367e+00 2.80 -5.548166916e+00 2.82 -5.556558774e+00 2.84 -5.559705235e+00 2.86 -5.557884493e+00 2.88 -5.551363089e+00 2.90 -5.540396343e+00 2.92 -5.525228773e+00 2.94 -5.506094504e+00 2.96 -5.483217656e+00 2.98 -5.456812721e+00 3.00 -5.427084930e+00 3.02 -5.394230607e+00 3.04 -5.358437506e+00 3.06 -5.319885145e+00 3.08 -5.278745118e+00 3.10 -5.235181410e+00 3.12 -5.189350686e+00 3.14 -5.141402586e+00 3.16 -5.091479994e+00 3.18 -5.039719313e+00 3.20 -4.986250720e+00 3.22 -4.931198419e+00 3.24 -4.874680879e+00 3.26 -4.816811072e+00 3.28 -4.757696699e+00 3.30 -4.697440406e+00 3.32 -4.636139996e+00 3.34 -4.573888636e+00 3.36 -4.510775054e+00 3.38 -4.446883730e+00 3.40 -4.382295081e+00 3.42 -4.317085642e+00 3.44 -4.251328237e+00 3.46 -4.185092151e+00 3.48 -4.118443289e+00 3.50 -4.051444338e+00 3.52 -3.984154915e+00 3.54 -3.916631718e+00 3.56 -3.848928668e+00 3.58 -3.781097051e+00 3.60 -3.713185646e+00 3.62 -3.645240876e+00 3.64 -3.577309353e+00 3.66 -3.509444024e+00 3.68 -3.441667764e+00 3.70 -3.374008876e+00 3.72 -3.306517348e+00 3.74 -3.239227867e+00 3.76 -3.172173550e+00 3.78 -3.105386043e+00 3.80 -3.038895616e+00 3.82 -2.972731254e+00 3.84 -2.906920750e+00 3.86 -2.841490783e+00 3.88 -2.776467002e+00 3.90 -2.711874102e+00 3.92 -2.647735900e+00 3.94 -2.584075395e+00 3.96 -2.520914844e+00 3.98 -2.458275810e+00 4.00 -2.396179228e+00 4.02 -2.334645449e+00 4.04 -2.273694288e+00 4.06 -2.213345069e+00 4.08 -2.153616654e+00 4.10 -2.094527482e+00 4.12 -2.036095591e+00 4.14 -1.978338638e+00 4.16 -1.921273919e+00 4.18 -1.864918373e+00 4.20 -1.809288591e+00 4.22 -1.754400811e+00 4.24 -1.700270915e+00 4.26 -1.646914415e+00 4.28 -1.594346438e+00 4.30 -1.542581699e+00 4.32 -1.491634478e+00 4.34 -1.441518587e+00 4.36 -1.392247332e+00 4.38 -1.343833476e+00 4.40 -1.296289190e+00 4.42 -1.249626012e+00 4.44 -1.203854794e+00 4.46 -1.158985651e+00 4.48 -1.115027910e+00 4.50 -1.071990053e+00 4.52 -1.029879670e+00 4.54 -9.887034016e-01 4.56 -9.484668883e-01 4.58 -9.091747245e-01 4.60 -8.708304116e-01 4.62 -8.334363161e-01 4.64 -7.969936327e-01 4.66 -7.615023520e-01 4.68 -7.269612344e-01 4.70 -6.933677897e-01 4.72 -6.607182642e-01 4.74 -6.290076344e-01 4.76 -5.982296089e-01 4.78 -5.683766373e-01 4.80 -5.394399279e-01 4.82 -5.114094723e-01 4.84 -4.842740787e-01 4.86 -4.580214126e-01 4.88 -4.326380446e-01 4.90 -4.081095058e-01 4.92 -3.844203491e-01 4.94 -3.615542170e-01 4.96 -3.394939148e-01 4.98 -3.182214880e-01 5.00 -2.977183039e-01 5.02 -2.779651368e-01 5.04 -2.589422549e-01 5.06 -2.406295092e-01 5.08 -2.230064227e-01 5.10 -2.060522797e-01 5.12 -1.897362806e-01 5.14 -1.740580754e-01 5.16 -1.710007621e-01 5.18 -2.225148134e-01 5.20 -2.593136334e-01 5.22 -2.500098447e-01 5.24 -2.409130927e-01 5.26 -2.320202560e-01 5.28 -2.233282699e-01 5.30 -2.148341287e-01 5.32 -2.065348862e-01 5.34 -1.984276569e-01 5.36 -1.905096169e-01 5.38 -1.827780040e-01 5.40 -1.752301180e-01 5.42 -1.678633203e-01 5.44 -1.606750334e-01 5.46 -1.536627398e-01 5.48 -1.468239810e-01 5.50 -1.401563555e-01 5.52 -1.336575167e-01 5.54 -1.273251706e-01 5.56 -1.211570729e-01 5.58 -1.151510254e-01 5.60 -1.093048727e-01 5.62 -1.036164978e-01 5.64 -9.808381791e-02 5.66 -9.270477943e-02 5.68 -8.747735314e-02 5.70 -8.239952869e-02 5.72 -7.746930903e-02 5.74 -7.268470473e-02 5.76 -6.804372811e-02 5.78 -6.354438731e-02 5.80 -5.918468047e-02 5.82 -5.496258996e-02 5.84 -5.087607677e-02 5.86 -4.692307521e-02 5.88 -4.310148796e-02 5.90 -3.940918151e-02 5.92 -3.601752583e-02 5.94 -3.514337365e-02 5.96 -4.044655940e-02 5.98 -4.069504619e-02 6.00 -2.885997801e-22