# 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 = AlAu2 # 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 2.904855306e+02 1.16 2.684394141e+02 1.18 2.481392285e+02 1.20 2.294318282e+02 1.22 2.121776558e+02 1.24 1.962506330e+02 1.26 1.815350608e+02 1.28 1.679243723e+02 1.30 1.553226858e+02 1.32 1.436457338e+02 1.34 1.328191185e+02 1.36 1.227751725e+02 1.38 1.134508384e+02 1.40 1.047873948e+02 1.42 9.673132021e+01 1.44 8.923538306e+01 1.46 8.225890260e+01 1.48 7.576635012e+01 1.50 6.972484344e+01 1.52 6.410223632e+01 1.54 5.886678292e+01 1.56 5.400125962e+01 1.58 4.950439358e+01 1.60 4.534592280e+01 1.62 4.149780248e+01 1.64 3.793573302e+01 1.66 3.464041823e+01 1.68 3.159295821e+01 1.70 2.877568206e+01 1.72 2.617195231e+01 1.74 2.376591183e+01 1.76 2.154252657e+01 1.78 1.948768757e+01 1.80 1.758824754e+01 1.82 1.583202066e+01 1.84 1.420780214e+01 1.86 1.270540538e+01 1.88 1.131567645e+01 1.90 1.003045567e+01 1.92 8.842479019e+00 1.94 7.745228278e+00 1.96 6.732753043e+00 1.98 5.799499495e+00 2.00 4.940181518e+00 2.02 4.149713700e+00 2.04 3.423202215e+00 2.06 2.755970821e+00 2.08 2.143593673e+00 2.10 1.581915493e+00 2.12 1.067054437e+00 2.14 5.953935579e-01 2.16 1.635698042e-01 2.18 -2.315328225e-01 2.20 -5.927840905e-01 2.22 -9.228056076e-01 2.24 -1.223971816e+00 2.26 -1.498418148e+00 2.28 -1.748056787e+00 2.30 -1.974597566e+00 2.32 -2.179571085e+00 2.34 -2.364352215e+00 2.36 -2.530183476e+00 2.38 -2.678198132e+00 2.40 -2.809442625e+00 2.42 -2.924897457e+00 2.44 -3.025495495e+00 2.46 -3.112137078e+00 2.48 -3.185743257e+00 2.50 -3.247378125e+00 2.52 -3.297718842e+00 2.54 -3.337434735e+00 2.56 -3.367267958e+00 2.58 -3.388036463e+00 2.60 -3.400627248e+00 2.62 -3.406254289e+00 2.64 -3.406677205e+00 2.66 -3.402395881e+00 2.68 -3.393793027e+00 2.70 -3.381212545e+00 2.72 -3.364934843e+00 2.74 -3.345172220e+00 2.76 -3.322078294e+00 2.78 -3.295765835e+00 2.80 -3.266336297e+00 2.82 -3.233881602e+00 2.84 -3.198483905e+00 2.86 -3.160222631e+00 2.88 -3.119179797e+00 2.90 -3.075445325e+00 2.92 -3.029123712e+00 2.94 -2.980342797e+00 2.96 -2.929264434e+00 2.98 -2.876095784e+00 3.00 -2.821098745e+00 3.02 -2.764594205e+00 3.04 -2.706957833e+00 3.06 -2.648605520e+00 3.08 -2.589969142e+00 3.10 -2.531466464e+00 3.12 -2.473471161e+00 3.14 -2.416289247e+00 3.16 -2.360146050e+00 3.18 -2.305185057e+00 3.20 -2.251476530e+00 3.22 -2.199032285e+00 3.24 -2.147822633e+00 3.26 -2.097792405e+00 3.28 -2.048874193e+00 3.30 -2.000998170e+00 3.32 -1.954098631e+00 3.34 -1.908117815e+00 3.36 -1.863007705e+00 3.38 -1.818730412e+00 3.40 -1.775257661e+00 3.42 -1.732569745e+00 3.44 -1.690654177e+00 3.46 -1.649504262e+00 3.48 -1.609117660e+00 3.50 -1.569495044e+00 3.52 -1.530638888e+00 3.54 -1.492552418e+00 3.56 -1.455238727e+00 3.58 -1.418700055e+00 3.60 -1.382937216e+00 3.62 -1.347949153e+00 3.64 -1.313732605e+00 3.66 -1.280281873e+00 3.68 -1.247588658e+00 3.70 -1.215641982e+00 3.72 -1.184428186e+00 3.74 -1.153930998e+00 3.76 -1.124131688e+00 3.78 -1.095009311e+00 3.80 -1.066541030e+00 3.82 -1.038702529e+00 3.84 -1.011468482e+00 3.86 -9.848130776e-01 3.88 -9.587105468e-01 3.90 -9.331356802e-01 3.92 -9.080642833e-01 3.94 -8.834735562e-01 3.96 -8.593423624e-01 3.98 -8.356514006e-01 4.00 -8.123832783e-01 4.02 -7.895225163e-01 4.04 -7.670555197e-01 4.06 -7.449705573e-01 4.08 -7.232577868e-01 4.10 -7.019093454e-01 4.12 -6.809196040e-01 4.14 -6.602853723e-01 4.16 -6.400063180e-01 4.18 -6.200853281e-01 4.20 -6.005288319e-01 4.22 -5.813469833e-01 4.24 -5.625536087e-01 4.26 -5.441658407e-01 4.28 -5.262033827e-01 4.30 -5.086874013e-01 4.32 -4.916390980e-01 4.34 -4.750780737e-01 4.36 -4.590206463e-01 4.38 -4.434783019e-01 4.40 -4.284564501e-01 4.42 -4.139536111e-01 4.44 -3.999610963e-01 4.46 -3.864631761e-01 4.48 -3.734376649e-01 4.50 -3.608568117e-01 4.52 -3.486883722e-01 4.54 -3.368967412e-01 4.56 -3.254440532e-01 4.58 -3.142911857e-01 4.60 -3.033986374e-01 4.62 -2.927272782e-01 4.64 -2.822389923e-01 4.66 -2.718972450e-01 4.68 -2.616676128e-01 4.70 -2.515183134e-01 4.72 -2.414207688e-01 4.74 -2.313502217e-01 4.76 -2.212864151e-01 4.78 -2.112143270e-01 4.80 -2.011249242e-01 4.82 -1.910159431e-01 4.84 -1.808924954e-01 4.86 -1.707676029e-01 4.88 -1.606624291e-01 4.90 -1.506061759e-01 4.92 -1.406355618e-01 4.94 -1.307938358e-01 4.96 -1.211293248e-01 4.98 -1.116935669e-01 5.00 -1.025391336e-01 5.02 -9.371729352e-02 5.04 -8.527570397e-02 5.06 -7.725631330e-02 5.08 -6.969363773e-02 5.10 -6.261354730e-02 5.12 -5.603261294e-02 5.14 -4.995803712e-02 5.16 -4.438810472e-02 5.18 -3.931304520e-02 5.20 -3.471616970e-02 5.22 -3.057495438e-02 5.24 -2.686312207e-02 5.26 -2.355156719e-02 5.28 -2.060900971e-02 5.30 -1.800423319e-02 5.32 -1.570637537e-02 5.34 -1.368537718e-02 5.36 -1.191254521e-02 5.38 -1.036093479e-02 5.40 -9.005583463e-03 5.42 -7.823624534e-03 5.44 -6.794308584e-03 5.46 -5.898957281e-03 5.48 -5.120869982e-03 5.50 -4.445199697e-03 5.52 -3.858811386e-03 5.54 -3.350132396e-03 5.56 -2.909002170e-03 5.58 -2.526526228e-03 5.60 -2.194937728e-03 5.62 -1.907468619e-03 5.64 -1.658231415e-03 5.66 -1.442111963e-03 5.68 -1.254673072e-03 5.70 -1.092068534e-03 5.72 -9.509669059e-04 5.74 -8.284842745e-04 5.76 -7.221252036e-04 5.78 -6.297310443e-04 5.80 -5.494348241e-04 5.82 -4.796219734e-04 5.84 -4.188962013e-04 5.86 -3.660498953e-04 5.88 -3.200384787e-04 5.90 -2.799582231e-04 5.92 -2.450270646e-04 5.94 -2.145680298e-04 5.96 -1.879949247e-04 5.98 -1.647999804e-04 6.00 -1.445431925e-04