# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = U2Xe # 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 3.375223811e+03 0.98 3.142122249e+03 1.00 2.916509247e+03 1.02 2.694666307e+03 1.04 2.474794341e+03 1.06 2.256194923e+03 1.08 2.038580050e+03 1.10 1.821531183e+03 1.12 1.604684031e+03 1.14 1.388309794e+03 1.16 1.172258694e+03 1.18 9.174167518e+02 1.20 7.469172741e+02 1.22 6.061171812e+02 1.24 4.914408300e+02 1.26 3.990053828e+02 1.28 3.263249186e+02 1.30 2.693249531e+02 1.32 2.243387378e+02 1.34 1.890663407e+02 1.36 1.621481129e+02 1.38 1.421535280e+02 1.40 1.275768781e+02 1.42 1.169499859e+02 1.44 1.086508334e+02 1.46 1.017178533e+02 1.48 9.554996036e+01 1.50 8.990969707e+01 1.52 8.461037099e+01 1.54 7.958756011e+01 1.56 7.480108164e+01 1.58 7.022311136e+01 1.60 6.587577492e+01 1.62 6.178084514e+01 1.64 5.791848400e+01 1.66 5.429199617e+01 1.68 5.098029196e+01 1.70 4.800244854e+01 1.72 4.531513678e+01 1.74 4.286907564e+01 1.76 4.066100109e+01 1.78 3.868574659e+01 1.80 3.690451304e+01 1.82 3.525026034e+01 1.84 3.369098584e+01 1.86 3.221696398e+01 1.88 3.083610858e+01 1.90 2.954531604e+01 1.92 2.831355288e+01 1.94 2.711246558e+01 1.96 2.593519814e+01 1.98 2.478586889e+01 2.00 2.367335832e+01 2.02 2.259710543e+01 2.04 2.154583195e+01 2.06 2.051075162e+01 2.08 1.948230041e+01 2.10 1.845857747e+01 2.12 1.744108945e+01 2.14 1.644148721e+01 2.16 1.548428423e+01 2.18 1.459177287e+01 2.20 1.378007336e+01 2.22 1.303596368e+01 2.24 1.235982961e+01 2.26 1.174358985e+01 2.28 1.115907673e+01 2.30 1.057648940e+01 2.32 9.971007919e+00 2.34 9.329528788e+00 2.36 8.654483345e+00 2.38 7.920819314e+00 2.40 7.142797136e+00 2.42 6.283600589e+00 2.44 5.606782212e+00 2.46 4.997406993e+00 2.48 4.447564198e+00 2.50 3.950780949e+00 2.52 3.502388809e+00 2.54 3.095250267e+00 2.56 2.719273793e+00 2.58 2.365962662e+00 2.60 2.035402125e+00 2.62 1.732572462e+00 2.64 1.459626288e+00 2.66 1.214690005e+00 2.68 9.932853468e-01 2.70 7.890898824e-01 2.72 5.980390581e-01 2.74 4.173989335e-01 2.76 2.452733345e-01 2.78 8.347694328e-02 2.80 -6.243896095e-02 2.82 -1.885436946e-01 2.84 -2.929982175e-01 2.86 -3.732610530e-01 2.88 -4.263588125e-01 2.90 -4.505383799e-01 2.92 -4.481999250e-01 2.94 -4.224358501e-01 2.96 -3.763489217e-01 2.98 -3.131272562e-01 3.00 -2.368716769e-01 3.02 -1.554916306e-01 3.04 -7.735950249e-02 3.06 -6.449662278e-03 3.08 5.291599760e-02 3.10 9.623676801e-02 3.12 1.278646527e-01 3.14 1.548860990e-01 3.16 1.787005087e-01 3.18 1.997961182e-01 3.20 2.194084303e-01 3.22 2.393442985e-01 3.24 2.615413274e-01 3.26 2.795271536e-01 3.28 2.895153575e-01 3.30 2.913956566e-01 3.32 2.852513301e-01 3.34 2.712978503e-01 3.36 2.503948866e-01 3.38 2.240639712e-01 3.40 1.938665741e-01 3.42 1.614650199e-01 3.44 1.291322645e-01 3.46 9.932066263e-02 3.48 7.430638498e-02 3.50 5.616677714e-02 3.52 4.681835090e-02 3.54 4.691727731e-02 3.56 5.563273186e-02 3.58 7.338530468e-02 3.60 1.008043135e-01 3.62 1.387146097e-01 3.64 1.882608266e-01 3.66 2.510144826e-01 3.68 3.283811538e-01 3.70 4.167981763e-01 3.72 5.099663037e-01 3.74 6.024422200e-01 3.76 6.884113119e-01 3.78 7.613816341e-01 3.80 8.150731355e-01 3.82 8.548428620e-01 3.84 8.840470649e-01 3.86 9.027368481e-01 3.88 9.109420262e-01 3.90 9.087950395e-01 3.92 8.973574920e-01 3.94 8.782625081e-01 3.96 8.531840366e-01 3.98 8.237973261e-01 4.00 7.917699390e-01 4.02 7.587499261e-01 4.04 7.263524585e-01 4.06 6.961539517e-01 4.08 6.698457202e-01 4.10 6.484539628e-01 4.12 6.316103726e-01 4.14 6.188682887e-01 4.16 6.094684069e-01 4.18 6.023532516e-01 4.20 5.963166726e-01 4.22 5.902101453e-01 4.24 5.831973872e-01 4.26 5.750036445e-01 4.28 5.663289524e-01 4.30 5.581930873e-01 4.32 5.506742399e-01 4.34 5.437299044e-01 4.36 5.372561005e-01 4.38 5.310631528e-01 4.40 5.248571872e-01 4.42 5.182149741e-01 4.44 5.106622122e-01 4.46 5.016017466e-01 4.48 4.902711701e-01 4.50 4.760478685e-01 4.52 4.589435421e-01 4.54 4.393661257e-01 4.56 4.177083270e-01 4.58 3.942868250e-01 4.60 3.693555863e-01 4.62 3.432348391e-01 4.64 3.163001321e-01 4.66 2.891469306e-01 4.68 2.625187071e-01 4.70 2.371692561e-01 4.72 2.138287262e-01 4.74 1.931762944e-01 4.76 1.758316963e-01 4.78 1.623130530e-01 4.80 1.531845501e-01 4.82 1.492901858e-01 4.84 1.512720477e-01 4.86 1.593596379e-01 4.88 1.734004780e-01 4.90 1.926508233e-01 4.92 2.156102126e-01 4.94 2.402531402e-01 4.96 2.646521907e-01 4.98 2.869410328e-01 5.00 3.053787145e-01 5.02 3.183690845e-01 5.04 3.248189073e-01 5.06 3.246837333e-01 5.08 3.188797982e-01 5.10 3.090608085e-01 5.12 2.973644359e-01 5.14 2.861590524e-01 5.16 2.776674893e-01 5.18 2.737994803e-01 5.20 2.759117600e-01 5.22 2.838030316e-01 5.24 2.966341795e-01 5.26 3.134106107e-01 5.28 3.330620336e-01 5.30 3.544929751e-01 5.32 3.766183113e-01 5.34 3.983819060e-01 5.36 4.186567856e-01 5.38 4.367251460e-01 5.40 4.538496920e-01 5.42 4.693221389e-01 5.44 4.822911570e-01 5.46 4.919432521e-01 5.48 4.975257804e-01 5.50 4.983824422e-01 5.52 4.939873300e-01 5.54 4.839756122e-01 5.56 4.681796470e-01 5.58 4.468179296e-01 5.60 4.206217610e-01 5.62 3.904959829e-01 5.64 3.574436379e-01 5.66 3.225311638e-01 5.68 2.868515781e-01 5.70 2.514827781e-01 5.72 2.174468639e-01 5.74 1.856650895e-01 5.76 1.569142096e-01 5.78 1.318043599e-01 5.80 1.110595374e-01 5.82 9.509225560e-02 5.84 8.361957019e-02 5.86 7.584499518e-02 5.88 7.068640299e-02 5.90 6.700155715e-02 5.92 6.378068687e-02 5.94 6.028104993e-02 5.96 5.608667210e-02 5.98 5.109778160e-02 6.00 4.545513590e-02