# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PbZr2 # 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 2024-04-11 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 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 5.691358323e+02 1.16 5.302652770e+02 1.18 4.943072599e+02 1.20 4.610126588e+02 1.22 4.301567111e+02 1.24 4.015375937e+02 1.26 3.749738457e+02 1.28 3.503013310e+02 1.30 3.273700290e+02 1.32 3.060412100e+02 1.34 2.861868382e+02 1.36 2.676902159e+02 1.38 2.504462285e+02 1.40 2.343606363e+02 1.42 2.193488677e+02 1.44 2.053344040e+02 1.46 1.922464336e+02 1.48 1.800178725e+02 1.50 1.685851852e+02 1.52 1.578895980e+02 1.54 1.478778278e+02 1.56 1.385018125e+02 1.58 1.297176367e+02 1.60 1.214846290e+02 1.62 1.137649119e+02 1.64 1.065234705e+02 1.66 9.972818332e+01 1.68 9.334969731e+01 1.70 8.736108156e+01 1.72 8.173728230e+01 1.74 7.645465485e+01 1.76 7.149077275e+01 1.78 6.682450597e+01 1.80 6.243619429e+01 1.82 5.830779775e+01 1.84 5.442393896e+01 1.86 5.076979790e+01 1.88 4.733145054e+01 1.90 4.409640539e+01 1.92 4.105802478e+01 1.94 3.820548168e+01 1.96 3.552677021e+01 1.98 3.301059676e+01 2.00 3.064647212e+01 2.02 2.842472351e+01 2.04 2.633646002e+01 2.06 2.437352403e+01 2.08 2.252843278e+01 2.10 2.079434873e+01 2.12 1.916498133e+01 2.14 1.763449394e+01 2.16 1.619739087e+01 2.18 1.484841828e+01 2.20 1.358252755e+01 2.22 1.239485086e+01 2.24 1.128071751e+01 2.26 1.023569067e+01 2.28 9.255588268e+00 2.30 8.336537960e+00 2.32 7.474961369e+00 2.34 6.667532041e+00 2.36 5.911135716e+00 2.38 5.202815698e+00 2.40 4.539734104e+00 2.42 3.919141923e+00 2.44 3.338387577e+00 2.46 2.794927982e+00 2.48 2.286365818e+00 2.50 1.810486214e+00 2.52 1.365277640e+00 2.54 9.489268580e-01 2.56 5.597914790e-01 2.58 1.963633495e-01 2.60 -1.427641899e-01 2.62 -4.589908237e-01 2.64 -7.536649755e-01 2.66 -1.027840001e+00 2.68 -1.282549090e+00 2.70 -1.518813596e+00 2.72 -1.737639293e+00 2.74 -1.940010938e+00 2.76 -2.126884434e+00 2.78 -2.299170243e+00 2.80 -2.457574746e+00 2.82 -2.602542276e+00 2.84 -2.734531453e+00 2.86 -2.854020307e+00 2.88 -2.961498911e+00 2.90 -3.057464967e+00 2.92 -3.142420915e+00 2.94 -3.216871533e+00 2.96 -3.281321537e+00 2.98 -3.336273057e+00 3.00 -3.382223255e+00 3.02 -3.419662550e+00 3.04 -3.449067719e+00 3.06 -3.470929388e+00 3.08 -3.485712252e+00 3.10 -3.493888977e+00 3.12 -3.495934227e+00 3.14 -3.492333123e+00 3.16 -3.483570028e+00 3.18 -3.470130264e+00 3.20 -3.452489006e+00 3.22 -3.431100138e+00 3.24 -3.406385976e+00 3.26 -3.378730365e+00 3.28 -3.348476304e+00 3.30 -3.315927594e+00 3.32 -3.281352846e+00 3.34 -3.244989999e+00 3.36 -3.207050157e+00 3.38 -3.167720415e+00 3.40 -3.127163515e+00 3.42 -3.085530475e+00 3.44 -3.042945978e+00 3.46 -2.999522762e+00 3.48 -2.955360836e+00 3.50 -2.910549670e+00 3.52 -2.865169968e+00 3.54 -2.819294985e+00 3.56 -2.772991446e+00 3.58 -2.726320209e+00 3.60 -2.679336805e+00 3.62 -2.632092018e+00 3.64 -2.584632735e+00 3.66 -2.537030079e+00 3.68 -2.489326500e+00 3.70 -2.441538908e+00 3.72 -2.393691503e+00 3.74 -2.345817765e+00 3.76 -2.297962761e+00 3.78 -2.250185435e+00 3.80 -2.202560419e+00 3.82 -2.155178739e+00 3.84 -2.108146787e+00 3.86 -2.061581895e+00 3.88 -2.015602401e+00 3.90 -1.970324537e+00 3.92 -1.925852092e+00 3.94 -1.882287645e+00 3.96 -1.839695440e+00 3.98 -1.798119622e+00 4.00 -1.757578043e+00 4.02 -1.718064621e+00 4.04 -1.679553637e+00 4.06 -1.642004967e+00 4.08 -1.605369361e+00 4.10 -1.569587588e+00 4.12 -1.534617315e+00 4.14 -1.500399429e+00 4.16 -1.466885306e+00 4.18 -1.434031035e+00 4.20 -1.401797792e+00 4.22 -1.370151825e+00 4.24 -1.339064188e+00 4.26 -1.308510353e+00 4.28 -1.278469769e+00 4.30 -1.248925430e+00 4.32 -1.219863481e+00 4.34 -1.191272852e+00 4.36 -1.163144942e+00 4.38 -1.135473330e+00 4.40 -1.108253502e+00 4.42 -1.081482590e+00 4.44 -1.055159112e+00 4.46 -1.029282709e+00 4.48 -1.003853885e+00 4.50 -9.788737432e-01 4.52 -9.543437383e-01 4.54 -9.302654366e-01 4.56 -9.066403023e-01 4.58 -8.834695096e-01 4.60 -8.607537859e-01 4.62 -8.384932897e-01 4.64 -8.166875210e-01 4.66 -7.953352652e-01 4.68 -7.744345663e-01 4.70 -7.539827248e-01 4.72 -7.339763163e-01 4.74 -7.144112252e-01 4.76 -6.952826867e-01 4.78 -6.765853352e-01 4.80 -6.583043173e-01 4.82 -6.404525697e-01 4.84 -6.230125003e-01 4.86 -6.059768117e-01 4.88 -5.893377804e-01 4.90 -5.730872746e-01 4.92 -5.572167647e-01 4.94 -5.417173297e-01 4.96 -5.265796599e-01 4.98 -5.117940590e-01 5.00 -4.973504482e-01 5.02 -4.832383724e-01 5.04 -4.694470137e-01 5.06 -4.559652129e-01 5.08 -4.427815031e-01 5.10 -4.298841577e-01 5.12 -4.172612579e-01 5.14 -4.049007827e-01 5.16 -3.927907264e-01 5.18 -3.809192476e-01 5.20 -3.692748531e-01 5.22 -3.578466202e-01 5.24 -3.466244562e-01 5.26 -3.355993929e-01 5.28 -3.247639076e-01 5.30 -3.141122588e-01 5.32 -3.036408133e-01 5.34 -2.933483414e-01 5.36 -2.832362447e-01 5.38 -2.733086810e-01 5.40 -2.635725505e-01 5.42 -2.540373120e-01 5.44 -2.447146132e-01 5.46 -2.356177325e-01 5.48 -2.267608567e-01 5.50 -2.181582390e-01 5.52 -2.098233019e-01 5.54 -2.017677620e-01 5.56 -1.940008550e-01 5.58 -1.865287277e-01 5.60 -1.793540444e-01 5.62 -1.724758293e-01 5.64 -1.658895377e-01 5.66 -1.595873277e-01 5.68 -1.535584842e-01 5.70 -1.477899440e-01 5.72 -1.422668662e-01 5.74 -1.369732030e-01 5.76 -1.318922335e-01 5.78 -1.270070372e-01 5.80 -1.223008946e-01 5.82 -1.177576098e-01 5.84 -1.133617602e-01 5.86 -1.090988797e-01 5.88 -1.049555860e-01 5.90 -1.009196623e-01 5.92 -9.698010360e-02 5.94 -9.312713535e-02 5.96 -8.935221150e-02 5.98 -8.564786502e-02 6.00 -8.200791805e-02