# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HeW2 # 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 2.702419823e+02 0.88 2.495303451e+02 0.90 2.307604620e+02 0.92 2.136308292e+02 0.94 1.982277250e+02 0.96 1.842993811e+02 0.98 1.712636172e+02 1.00 1.589730570e+02 1.02 1.475968106e+02 1.04 1.373986127e+02 1.06 1.278783308e+02 1.08 1.188767587e+02 1.10 1.104389402e+02 1.12 1.025483189e+02 1.14 9.516155957e+01 1.16 8.826034275e+01 1.18 8.173446291e+01 1.20 7.556314869e+01 1.22 6.977232965e+01 1.24 6.438385107e+01 1.26 5.945650963e+01 1.28 5.492423739e+01 1.30 5.073420313e+01 1.32 4.692237943e+01 1.34 4.347530409e+01 1.36 4.028045826e+01 1.38 3.727485805e+01 1.40 3.444264634e+01 1.42 3.177059823e+01 1.44 2.923877902e+01 1.46 2.684404750e+01 1.48 2.458577692e+01 1.50 2.244752497e+01 1.52 2.039850960e+01 1.54 1.843449760e+01 1.56 1.656146815e+01 1.58 1.478512024e+01 1.60 1.313025306e+01 1.62 1.167114482e+01 1.64 1.041264194e+01 1.66 9.279279511e+00 1.68 8.223763576e+00 1.70 7.230673000e+00 1.72 6.289764210e+00 1.74 5.392546885e+00 1.76 4.557651509e+00 1.78 3.795586847e+00 1.80 3.105556977e+00 1.82 2.485293589e+00 1.84 1.927777895e+00 1.86 1.425347885e+00 1.88 9.708213744e-01 1.90 5.569793037e-01 1.92 1.788763475e-01 1.94 -1.685970343e-01 1.96 -4.898189870e-01 1.98 -7.831098816e-01 2.00 -1.048516538e+00 2.02 -1.288168427e+00 2.04 -1.503138641e+00 2.06 -1.694489739e+00 2.08 -1.863881214e+00 2.10 -2.013090248e+00 2.12 -2.148730653e+00 2.14 -2.280344858e+00 2.16 -2.410917869e+00 2.18 -2.542116711e+00 2.20 -2.673750894e+00 2.22 -2.805073652e+00 2.24 -2.934279978e+00 2.26 -3.050513097e+00 2.28 -3.140128772e+00 2.30 -3.195980166e+00 2.32 -3.228717269e+00 2.34 -3.251961050e+00 2.36 -3.274754217e+00 2.38 -3.299236254e+00 2.40 -3.325647240e+00 2.42 -3.353665212e+00 2.44 -3.382968856e+00 2.46 -3.413159059e+00 2.48 -3.442794585e+00 2.50 -3.469825128e+00 2.52 -3.492953090e+00 2.54 -3.511145258e+00 2.56 -3.523409677e+00 2.58 -3.529453938e+00 2.60 -3.529605634e+00 2.62 -3.523636221e+00 2.64 -3.511219080e+00 2.66 -3.491999845e+00 2.68 -3.465602762e+00 2.70 -3.431763268e+00 2.72 -3.390767788e+00 2.74 -3.344107107e+00 2.76 -3.292913105e+00 2.78 -3.237622232e+00 2.80 -3.178631694e+00 2.82 -3.116329878e+00 2.84 -3.051095245e+00 2.86 -2.983295193e+00 2.88 -2.913284926e+00 2.90 -2.841544716e+00 2.92 -2.768994222e+00 2.94 -2.696629968e+00 2.96 -2.625430983e+00 2.98 -2.556357201e+00 3.00 -2.490347263e+00 3.02 -2.427972794e+00 3.04 -2.368855502e+00 3.06 -2.312477124e+00 3.08 -2.258240671e+00 3.10 -2.205490958e+00 3.12 -2.153572989e+00 3.14 -2.101981589e+00 3.16 -2.050586662e+00 3.18 -1.999316283e+00 3.20 -1.948098919e+00 3.22 -1.896863430e+00 3.24 -1.845539054e+00 3.26 -1.794055442e+00 3.28 -1.742342326e+00 3.30 -1.690319203e+00 3.32 -1.637943279e+00 3.34 -1.585908244e+00 3.36 -1.535257913e+00 3.38 -1.486193329e+00 3.40 -1.438588493e+00 3.42 -1.392316486e+00 3.44 -1.347250922e+00 3.46 -1.303265756e+00 3.48 -1.260235448e+00 3.50 -1.218035061e+00 3.52 -1.176533391e+00 3.54 -1.135573195e+00 3.56 -1.094991466e+00 3.58 -1.054625609e+00 3.60 -1.014313914e+00 3.62 -9.738933873e-01 3.64 -9.332618822e-01 3.66 -8.924390383e-01 3.68 -8.514711521e-01 3.70 -8.105024460e-01 3.72 -7.693342349e-01 3.74 -7.281773113e-01 3.76 -6.873404028e-01 3.78 -6.475050992e-01 3.80 -6.059832198e-01 3.82 -5.618075829e-01 3.84 -5.227792970e-01 3.86 -4.900435390e-01 3.88 -4.560909955e-01 3.90 -4.172809821e-01 3.92 -3.745156373e-01 3.94 -3.273103944e-01 3.96 -2.764260925e-01 3.98 -2.223487176e-01 4.00 -1.684507920e-01 4.02 -1.188758992e-01 4.04 -7.553614644e-02 4.06 -3.897380874e-02 4.08 -8.955185614e-03 4.10 1.509218706e-02 4.12 3.383711539e-02 4.14 4.797384818e-02 4.16 5.816536963e-02 4.18 6.502553386e-02 4.20 6.912377349e-02 4.22 7.099891592e-02 4.24 7.117365245e-02 4.26 7.015511157e-02 4.28 6.821430378e-02 4.30 6.548681424e-02 4.32 6.210761364e-02 4.34 5.821167270e-02 4.36 5.393396212e-02 4.38 4.940945260e-02 4.40 4.477311485e-02 4.42 4.015608001e-02 4.44 3.563362274e-02 4.46 3.123882036e-02 4.48 2.700371004e-02 4.50 2.296032894e-02 4.52 1.914071422e-02 4.54 1.557690304e-02 4.56 1.230093256e-02 4.58 9.344839943e-03 4.60 6.740662352e-03 4.62 4.520436946e-03 4.64 2.716400673e-03 4.66 1.363320906e-03 4.68 4.976621572e-04 4.70 1.026332585e-04 4.72 2.981883116e-06 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00