# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Br3Cs # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 3.455333873e+05 nan nan 1.30 2.840213779e+05 nan nan 1.32 2.341330546e+05 nan nan 1.34 1.935466372e+05 nan nan 1.36 1.604285986e+05 nan nan 1.38 1.333259134e+05 nan nan 1.40 1.110833408e+05 3.403297810e+05 nan 1.42 9.277924910e+04 nan nan 1.44 7.767625477e+04 2.383345648e+05 nan 1.46 6.518246212e+04 2.001583842e+05 nan 1.48 5.482126199e+04 1.684803563e+05 2.257370427e+05 1.50 4.620760206e+04 1.421297884e+05 1.904592952e+05 1.52 3.902994255e+04 1.201587370e+05 1.610417680e+05 1.54 3.303507892e+04 1.017966021e+05 1.364537015e+05 1.56 2.801697525e+04 8.641607506e+04 1.158558557e+05 1.58 2.380734471e+04 7.350443340e+04 9.856259041e+04 1.60 2.026844989e+04 6.264221111e+04 8.401268579e+04 1.62 1.728723682e+04 5.348523825e+04 7.174501913e+04 1.64 1.477089565e+04 4.574998401e+04 6.138092259e+04 1.66 1.264274666e+04 3.920290138e+04 5.260758825e+04 1.68 1.083954404e+04 3.365085793e+04 4.516658269e+04 1.70 9.308817619e+03 2.893368029e+04 3.884363462e+04 1.72 8.007070655e+03 2.491847624e+04 3.346081679e+04 1.74 6.898117332e+03 2.149480646e+04 2.887028045e+04 1.76 5.951730842e+03 1.857044871e+04 2.494846991e+04 1.78 5.142792670e+03 1.606830606e+04 2.159231782e+04 1.80 4.450207023e+03 1.392388579e+04 1.871551827e+04 1.82 3.856257220e+03 1.208309292e+04 1.624556034e+04 1.84 3.346155199e+03 1.050042754e+04 1.412155654e+04 1.86 2.907402043e+03 9.137516079e+03 1.229224717e+04 1.88 2.529442324e+03 7.962141135e+03 1.071431510e+04 1.90 2.203399089e+03 6.947044172e+03 9.351201755e+03 1.92 1.921747647e+03 6.069109978e+03 8.172014110e+03 1.94 1.678094212e+03 5.308730584e+03 7.150495241e+03 1.96 1.467013411e+03 4.649230109e+03 6.264273296e+03 1.98 1.283940339e+03 4.076489622e+03 5.494442023e+03 2.00 1.124953625e+03 3.578451659e+03 4.824855489e+03 2.02 9.867082940e+02 3.144817842e+03 4.241712508e+03 2.04 8.663441784e+02 2.766782264e+03 3.733191966e+03 2.06 7.614291083e+02 2.436791203e+03 3.289205808e+03 2.08 6.698722904e+02 2.148400238e+03 2.901106570e+03 2.10 5.898788545e+02 1.896090654e+03 2.561458593e+03 2.12 5.199059465e+02 1.675092254e+03 2.263869036e+03 2.14 4.586337201e+02 1.481302300e+03 2.002812168e+03 2.16 4.049246493e+02 1.311182986e+03 1.773572149e+03 2.18 3.577955331e+02 1.161681393e+03 1.572054576e+03 2.20 3.163976432e+02 1.030150607e+03 1.394717539e+03 2.22 2.799959110e+02 9.143048081e+02 1.238498526e+03 2.24 2.479495353e+02 8.121843407e+02 1.100729083e+03 2.26 2.197184692e+02 7.220737781e+02 9.791085667e+02 2.28 1.948257013e+02 6.424825467e+02 8.716507071e+02 2.30 1.728568292e+02 5.721145914e+02 7.766145014e+02 2.32 1.534510980e+02 5.098421345e+02 6.924853667e+02 2.34 1.362946336e+02 4.546822060e+02 6.179432265e+02 2.36 1.211085767e+02 4.057719648e+02 5.518322491e+02 2.38 1.076614236e+02 3.623626881e+02 4.931402473e+02 2.40 9.574518857e+01 3.238112335e+02 4.410006047e+02 2.42 8.517755300e+01 2.895443059e+02 3.946433443e+02 2.44 7.579863157e+01 2.590594213e+02 3.533922729e+02 2.46 6.746891253e+01 2.319174191e+02 3.166551243e+02 2.48 6.006602087e+01 2.077326183e+02 2.839121691e+02 2.50 5.348056388e+01 1.861657372e+02 2.547060269e+02 2.52 4.761801487e+01 1.669188430e+02 2.286309699e+02 2.54 4.239773351e+01 1.497294202e+02 2.053334664e+02 2.56 3.774649735e+01 1.343634808e+02 1.845063259e+02 2.58 3.359976344e+01 1.206191061e+02 1.658741021e+02 2.60 2.990070774e+01 1.083174242e+02 1.491934903e+02 2.62 2.659850680e+01 9.730078440e+01 1.342488999e+02 2.64 2.364944458e+01 8.742852380e+01 1.208513494e+02 2.66 2.101471636e+01 7.857625505e+01 1.088316285e+02 2.68 1.865873477e+01 7.063324196e+01 9.804053817e+01 2.70 1.655091294e+01 6.350287043e+01 8.834627601e+01 2.72 1.466564352e+01 5.709823029e+01 7.962641543e+01 2.74 1.297861087e+01 5.134127975e+01 7.178433864e+01 2.76 1.146881416e+01 4.616483596e+01 6.472733144e+01 2.78 1.011727021e+01 4.150815959e+01 5.837288633e+01 2.80 8.907141015e+00 3.731660812e+01 5.264748742e+01 2.82 7.823459420e+00 3.354069825e+01 4.748569349e+01 2.84 6.852915699e+00 3.013855886e+01 4.282968817e+01 2.86 5.983641588e+00 2.707044487e+01 3.862763023e+01 2.88 5.204985028e+00 2.430338204e+01 3.483321972e+01 2.90 4.507430117e+00 2.180786382e+01 3.140512687e+01 2.92 3.881204881e+00 1.955633029e+01 2.830643325e+01 2.94 3.320143915e+00 1.752412304e+01 2.550358272e+01 2.96 2.817551324e+00 1.568916757e+01 2.296694318e+01 2.98 2.367432260e+00 1.403161652e+01 2.067097791e+01 3.00 1.964285266e+00 1.253371879e+01 1.859199032e+01 3.02 1.603180476e+00 1.117981261e+01 1.670874038e+01 3.04 1.279700596e+00 9.955604502e+00 1.500217633e+01 3.06 9.898887956e-01 8.848293535e+00 1.345519684e+01 3.08 7.299040207e-01 7.846416796e+00 1.205217218e+01 3.10 4.967901071e-01 6.939733325e+00 1.077935681e+01 3.12 2.879047201e-01 6.118953302e+00 9.624712226e+00 3.14 1.006782087e-01 5.375747372e+00 8.576911669e+00 3.16 -6.714111453e-02 4.702737375e+00 7.625635619e+00 3.18 -2.175775428e-01 4.093235827e+00 6.762132270e+00 3.20 -3.524631146e-01 3.541231824e+00 5.978160105e+00 3.22 -4.735684786e-01 3.041319366e+00 5.266274971e+00 3.24 -5.820630392e-01 2.588633002e+00 4.619763130e+00 3.26 -6.792068105e-01 2.177797588e+00 4.031455868e+00 3.28 -7.661148901e-01 1.805808739e+00 3.497051880e+00 3.30 -8.437736776e-01 1.469339794e+00 3.011666008e+00 3.32 -9.130504819e-01 1.165147121e+00 2.570777576e+00 3.34 -9.747196119e-01 8.902726372e-01 2.170293506e+00 3.36 -1.029469628e+00 6.420546909e-01 1.806507464e+00 3.38 -1.077906883e+00 4.180900323e-01 1.476063337e+00 3.40 -1.120570441e+00 2.161738536e-01 1.175922494e+00 3.42 -1.157940873e+00 3.431294653e-02 9.033343424e-01 3.44 -1.190514663e+00 -1.293658802e-01 6.556765167e-01 3.46 -1.218729264e+00 -2.765475339e-01 4.306248285e-01 3.48 -1.242836571e+00 -4.086075336e-01 2.264520800e-01 3.50 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-1.350081477e+00 3.86 -1.218147793e+00 -1.327179171e+00 -1.370640773e+00 3.88 -1.202049433e+00 -1.332480907e+00 -1.387338921e+00 3.90 -1.185215626e+00 -1.335742241e+00 -1.400474770e+00 3.92 -1.167723789e+00 -1.337088360e+00 -1.410347406e+00 3.94 -1.149628388e+00 -1.336677078e+00 -1.417226056e+00 3.96 -1.130991182e+00 -1.334650707e+00 -1.421362393e+00 3.98 -1.111869068e+00 -1.331138042e+00 -1.423338083e+00 4.00 -1.092314502e+00 -1.326256036e+00 -1.423041955e+00 4.02 -1.072375914e+00 -1.320111288e+00 -1.420580507e+00 4.04 -1.052098081e+00 -1.312801332e+00 -1.416162921e+00 4.06 -1.031522496e+00 -1.304412890e+00 -1.410008683e+00 4.08 -1.010687710e+00 -1.295026969e+00 -1.402297871e+00 4.10 -9.896296587e-01 -1.284725727e+00 -1.393162109e+00 4.12 -9.683819708e-01 -1.273580020e+00 -1.382756105e+00 4.14 -9.469762628e-01 -1.261655864e+00 -1.371222463e+00 4.16 -9.254398126e-01 -1.249014933e+00 -1.358692359e+00 4.18 -9.038022703e-01 -1.235714973e+00 -1.345286183e+00 4.20 -8.820927592e-01 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-1.037275722e-01 5.98 -2.377876831e-02 -6.473999837e-02 -9.712531521e-02 6.00 -2.226118914e-02 -6.052772301e-02 -9.080513097e-02