# 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 = V2Zr # 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 1.094351927e+02 1.06 1.034860274e+02 1.08 9.782358549e+01 1.10 9.243444733e+01 1.12 8.730582885e+01 1.14 8.242555042e+01 1.16 7.778200741e+01 1.18 7.336414231e+01 1.20 6.916141812e+01 1.22 6.516379323e+01 1.24 6.136169741e+01 1.26 5.774600914e+01 1.28 5.430803391e+01 1.30 5.103948378e+01 1.32 4.793245783e+01 1.34 4.497942359e+01 1.36 4.217319948e+01 1.38 3.950693800e+01 1.40 3.697410986e+01 1.42 3.456848879e+01 1.44 3.228413718e+01 1.46 3.011539239e+01 1.48 2.805685371e+01 1.50 2.610337001e+01 1.52 2.425002794e+01 1.54 2.249214076e+01 1.56 2.082523765e+01 1.58 1.924505358e+01 1.60 1.774751967e+01 1.62 1.632875402e+01 1.64 1.498505294e+01 1.66 1.371288268e+01 1.68 1.250887145e+01 1.70 1.136980196e+01 1.72 1.029260417e+01 1.74 9.274348525e+00 1.76 8.312239402e+00 1.78 7.403608939e+00 1.80 6.545911128e+00 1.82 5.736716200e+00 1.84 4.973705264e+00 1.86 4.254665219e+00 1.88 3.577483885e+00 1.90 2.940145383e+00 1.92 2.340725718e+00 1.94 1.777388583e+00 1.96 1.248381348e+00 1.98 7.520312454e-01 2.00 2.867417310e-01 2.02 -1.490109830e-01 2.04 -5.566812349e-01 2.06 -9.376570649e-01 2.08 -1.293263220e+00 2.10 -1.624764018e+00 2.12 -1.933366083e+00 2.14 -2.220220943e+00 2.16 -2.486427524e+00 2.18 -2.733034510e+00 2.20 -2.961042610e+00 2.22 -3.171406709e+00 2.24 -3.365037926e+00 2.26 -3.542805578e+00 2.28 -3.705539045e+00 2.30 -3.854029562e+00 2.32 -3.989031920e+00 2.34 -4.111266094e+00 2.36 -4.221418789e+00 2.38 -4.320144930e+00 2.40 -4.408069067e+00 2.42 -4.485786730e+00 2.44 -4.553865715e+00 2.46 -4.612847315e+00 2.48 -4.663247493e+00 2.50 -4.705558005e+00 2.52 -4.740247472e+00 2.54 -4.767762401e+00 2.56 -4.788528163e+00 2.58 -4.802949929e+00 2.60 -4.811413560e+00 2.62 -4.814286461e+00 2.64 -4.811918394e+00 2.66 -4.804642260e+00 2.68 -4.792774842e+00 2.70 -4.776617516e+00 2.72 -4.756456933e+00 2.74 -4.732565671e+00 2.76 -4.705202855e+00 2.78 -4.674614757e+00 2.80 -4.641035359e+00 2.82 -4.604686906e+00 2.84 -4.565780421e+00 2.86 -4.524516209e+00 2.88 -4.481084331e+00 2.90 -4.435665064e+00 2.92 -4.388429339e+00 2.94 -4.339539157e+00 2.96 -4.289147770e+00 2.98 -4.237335156e+00 3.00 -4.183934210e+00 3.02 -4.129687546e+00 3.04 -4.074476394e+00 3.06 -4.018417228e+00 3.08 -3.961620057e+00 3.10 -3.904188734e+00 3.12 -3.846221327e+00 3.14 -3.787810063e+00 3.16 -3.729041818e+00 3.18 -3.669998612e+00 3.20 -3.610757474e+00 3.22 -3.551390799e+00 3.24 -3.491966563e+00 3.26 -3.432548539e+00 3.28 -3.373196487e+00 3.30 -3.313966355e+00 3.32 -3.254910458e+00 3.34 -3.196077658e+00 3.36 -3.137513525e+00 3.38 -3.079260505e+00 3.40 -3.021358071e+00 3.42 -2.963842870e+00 3.44 -2.906748865e+00 3.46 -2.850107469e+00 3.48 -2.793947674e+00 3.50 -2.738296176e+00 3.52 -2.683177489e+00 3.54 -2.628614060e+00 3.56 -2.574626379e+00 3.58 -2.521233075e+00 3.60 -2.468451022e+00 3.62 -2.416289652e+00 3.64 -2.363585804e+00 3.66 -2.305114373e+00 3.68 -2.249093564e+00 3.70 -2.200254571e+00 3.72 -2.152065208e+00 3.74 -2.104533716e+00 3.76 -2.057667175e+00 3.78 -2.011471566e+00 3.80 -1.965951834e+00 3.82 -1.921111950e+00 3.84 -1.876954969e+00 3.86 -1.833483077e+00 3.88 -1.790697653e+00 3.90 -1.748599311e+00 3.92 -1.707187947e+00 3.94 -1.666462791e+00 3.96 -1.626422440e+00 3.98 -1.587064906e+00 4.00 -1.548387653e+00 4.02 -1.510387630e+00 4.04 -1.473061310e+00 4.06 -1.436404724e+00 4.08 -1.400413488e+00 4.10 -1.365082838e+00 4.12 -1.330407656e+00 4.14 -1.296382496e+00 4.16 -1.263001615e+00 4.18 -1.230258989e+00 4.20 -1.198148345e+00 4.22 -1.166663177e+00 4.24 -1.135796769e+00 4.26 -1.105542215e+00 4.28 -1.075892437e+00 4.30 -1.046840202e+00 4.32 -1.018378142e+00 4.34 -9.904987646e-01 4.36 -9.631944719e-01 4.38 -9.364575735e-01 4.40 -9.102802997e-01 4.42 -8.846548140e-01 4.44 -8.595732250e-01 4.46 -8.350275977e-01 4.48 -8.110099637e-01 4.50 -7.875123313e-01 4.52 -7.645266945e-01 4.54 -7.420450420e-01 4.56 -7.200593652e-01 4.58 -6.985616659e-01 4.60 -6.775439633e-01 4.62 -6.569983009e-01 4.64 -6.369167525e-01 4.66 -6.172914282e-01 4.68 -5.981144799e-01 4.70 -5.793781060e-01 4.72 -5.610745564e-01 4.74 -5.431961367e-01 4.76 -5.257352122e-01 4.78 -5.086842115e-01 4.80 -4.920356301e-01 4.82 -4.757820336e-01 4.84 -4.599160601e-01 4.86 -4.444304231e-01 4.88 -4.293179141e-01 4.90 -4.145714043e-01 4.92 -4.001838469e-01 4.94 -3.861482783e-01 4.96 -3.724578205e-01 4.98 -3.591056815e-01 5.00 -3.460851572e-01 5.02 -3.333896322e-01 5.04 -3.210125804e-01 5.06 -3.089475663e-01 5.08 -2.971882451e-01 5.10 -2.857283634e-01 5.12 -2.745481961e-01 5.14 -2.627454758e-01 5.16 -2.466117017e-01 5.18 -2.230699541e-01 5.20 -2.049212894e-01 5.22 -1.960975727e-01 5.24 -1.874997546e-01 5.26 -1.791233427e-01 5.28 -1.709639056e-01 5.30 -1.630170736e-01 5.32 -1.552785388e-01 5.34 -1.477440551e-01 5.36 -1.404094385e-01 5.38 -1.332705673e-01 5.40 -1.263233814e-01 5.42 -1.195638832e-01 5.44 -1.129881364e-01 5.46 -1.065922668e-01 5.48 -1.003724616e-01 5.50 -9.432496891e-02 5.52 -8.844609812e-02 5.54 -8.273221899e-02 5.56 -7.717976154e-02 5.58 -7.178521559e-02 5.60 -6.654513037e-02 5.62 -6.145611402e-02 5.64 -5.651483316e-02 5.66 -5.171801235e-02 5.68 -4.706243359e-02 5.70 -4.254493577e-02 5.72 -3.816241412e-02 5.74 -3.391181962e-02 5.76 -2.979015842e-02 5.78 -2.579449124e-02 5.80 -2.192193272e-02 5.82 -1.816965086e-02 5.84 -1.453486632e-02 5.86 -1.101485179e-02 5.88 -7.606931378e-03 5.90 -4.308479891e-03 5.92 -1.159010493e-03 5.94 1.186274141e-03 5.96 9.143484053e-04 5.98 -2.086358810e-03 6.00 -1.538213348e-22