# 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 = Au2Ti # 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 4.178537371e+02 1.16 3.863850214e+02 1.18 3.574074408e+02 1.20 3.307045095e+02 1.22 3.060774959e+02 1.24 2.833443632e+02 1.26 2.623405417e+02 1.28 2.429185558e+02 1.30 2.249468563e+02 1.32 2.083079346e+02 1.34 1.928952845e+02 1.36 1.786106508e+02 1.38 1.653634475e+02 1.40 1.530713886e+02 1.42 1.416603132e+02 1.44 1.310629169e+02 1.46 1.212172147e+02 1.48 1.120655781e+02 1.50 1.035546447e+02 1.52 9.563563775e+01 1.54 8.826433373e+01 1.56 8.140035856e+01 1.58 7.500620013e+01 1.60 6.904658159e+01 1.62 6.348841638e+01 1.64 5.830105841e+01 1.66 5.346503992e+01 1.68 4.898347536e+01 1.70 4.483256038e+01 1.72 4.098824527e+01 1.74 3.742865288e+01 1.76 3.413355876e+01 1.78 3.108402771e+01 1.80 2.826222476e+01 1.82 2.565135835e+01 1.84 2.323572659e+01 1.86 2.100081439e+01 1.88 1.893336794e+01 1.90 1.702138881e+01 1.92 1.525402094e+01 1.94 1.362133639e+01 1.96 1.211407218e+01 1.98 1.072340925e+01 2.00 9.440874497e+00 2.02 8.258371055e+00 2.04 7.168270138e+00 2.06 6.163491030e+00 2.08 5.237537630e+00 2.10 4.384494028e+00 2.12 3.598988595e+00 2.14 2.876135921e+00 2.16 2.211469023e+00 2.18 1.600876346e+00 2.20 1.040553526e+00 2.22 5.269710347e-01 2.24 5.685333421e-02 2.26 -3.728377512e-01 2.28 -7.649209997e-01 2.30 -1.122016746e+00 2.32 -1.446568428e+00 2.34 -1.740860566e+00 2.36 -2.007030765e+00 2.38 -2.247077068e+00 2.40 -2.462864551e+00 2.42 -2.656134671e+00 2.44 -2.828517917e+00 2.46 -2.981548534e+00 2.48 -3.116678381e+00 2.50 -3.235302314e+00 2.52 -3.338803611e+00 2.54 -3.428359088e+00 2.56 -3.505073194e+00 2.58 -3.569998560e+00 2.60 -3.624144199e+00 2.62 -3.668636651e+00 2.64 -3.704203918e+00 2.66 -3.731390967e+00 2.68 -3.750586031e+00 2.70 -3.762160196e+00 2.72 -3.766495954e+00 2.74 -3.763979654e+00 2.76 -3.754996855e+00 2.78 -3.739919341e+00 2.80 -3.719099609e+00 2.82 -3.692884628e+00 2.84 -3.661614743e+00 2.86 -3.625621691e+00 2.88 -3.585228315e+00 2.90 -3.540750491e+00 2.92 -3.492501615e+00 2.94 -3.440799624e+00 2.96 -3.385975817e+00 2.98 -3.328383830e+00 3.00 -3.268406128e+00 3.02 -3.206454963e+00 3.04 -3.142965298e+00 3.06 -3.078379219e+00 3.08 -3.013124152e+00 3.10 -2.947589683e+00 3.12 -2.882108410e+00 3.14 -2.816945212e+00 3.16 -2.752295380e+00 3.18 -2.688291373e+00 3.20 -2.625014244e+00 3.22 -2.562506878e+00 3.24 -2.500786460e+00 3.26 -2.439854747e+00 3.28 -2.379705669e+00 3.30 -2.320330469e+00 3.32 -2.261720886e+00 3.34 -2.203870971e+00 3.36 -2.146778086e+00 3.38 -2.090443509e+00 3.40 -2.034872930e+00 3.42 -1.980077141e+00 3.44 -1.926072677e+00 3.46 -1.872882767e+00 3.48 -1.820538055e+00 3.50 -1.769076894e+00 3.52 -1.718544787e+00 3.54 -1.668992647e+00 3.56 -1.620473755e+00 3.58 -1.573039676e+00 3.60 -1.526735738e+00 3.62 -1.481596938e+00 3.64 -1.437645049e+00 3.66 -1.394887422e+00 3.68 -1.353317496e+00 3.70 -1.312916673e+00 3.72 -1.273656958e+00 3.74 -1.235503799e+00 3.76 -1.198418698e+00 3.78 -1.162361334e+00 3.80 -1.127291141e+00 3.82 -1.093168380e+00 3.84 -1.059954793e+00 3.86 -1.027613958e+00 3.88 -9.961114305e-01 3.90 -9.654147419e-01 3.92 -9.354933109e-01 3.94 -9.063183042e-01 3.96 -8.778624645e-01 3.98 -8.500999450e-01 4.00 -8.230061628e-01 4.02 -7.965577003e-01 4.04 -7.707322768e-01 4.06 -7.455088114e-01 4.08 -7.208675936e-01 4.10 -6.967904817e-01 4.12 -6.732616561e-01 4.14 -6.502675363e-01 4.16 -6.277977170e-01 4.18 -6.058453935e-01 4.20 -5.844078165e-01 4.22 -5.634865811e-01 4.24 -5.430876610e-01 4.26 -5.232211091e-01 4.28 -5.039003763e-01 4.30 -4.851412454e-01 4.32 -4.669604357e-01 4.34 -4.493739931e-01 4.36 -4.323956266e-01 4.38 -4.160351725e-01 4.40 -4.002973574e-01 4.42 -3.851809868e-01 4.44 -3.706786230e-01 4.46 -3.567767447e-01 4.48 -3.434563164e-01 4.50 -3.306936597e-01 4.52 -3.184614961e-01 4.54 -3.067300411e-01 4.56 -2.954680527e-01 4.58 -2.846437639e-01 4.60 -2.742256668e-01 4.62 -2.641831353e-01 4.64 -2.544869001e-01 4.66 -2.451093975e-01 4.68 -2.360250205e-01 4.70 -2.272103028e-01 4.72 -2.186440593e-01 4.74 -2.103075058e-01 4.76 -2.021843699e-01 4.78 -1.942609991e-01 4.80 -1.865264081e-01 4.82 -1.789726017e-01 4.84 -1.715942678e-01 4.86 -1.643890402e-01 4.88 -1.573573651e-01 4.90 -1.505023365e-01 4.92 -1.438294180e-01 4.94 -1.373460409e-01 4.96 -1.310610842e-01 4.98 -1.249842551e-01 5.00 -1.191254029e-01 5.02 -1.134938138e-01 5.04 -1.080975377e-01 5.06 -1.029427996e-01 5.08 -9.803353995e-02 5.10 -9.337111464e-02 5.12 -8.895416685e-02 5.14 -8.477866652e-02 5.16 -8.083809739e-02 5.18 -7.712375699e-02 5.20 -7.362510938e-02 5.22 -7.032995447e-02 5.24 -6.722552571e-02 5.26 -6.429851826e-02 5.28 -6.153529993e-02 5.30 -5.892223503e-02 5.32 -5.644594068e-02 5.34 -5.409347917e-02 5.36 -5.185249353e-02 5.38 -4.971129599e-02 5.40 -4.765891953e-02 5.42 -4.568514272e-02 5.44 -4.378049725e-02 5.46 -4.193626662e-02 5.48 -4.014448290e-02 5.50 -3.839792725e-02 5.52 -3.669013855e-02 5.54 -3.501543295e-02 5.56 -3.336893472e-02 5.58 -3.174661903e-02 5.60 -3.014536335e-02 5.62 -2.856300326e-02 5.64 -2.699838601e-02 5.66 -2.545141359e-02 5.68 -2.392306581e-02 5.70 -2.241539281e-02 5.72 -2.093146792e-02 5.74 -1.947529292e-02 5.76 -1.805164860e-02 5.78 -1.666571154e-02 5.80 -1.532316123e-02 5.82 -1.402988644e-02 5.84 -1.279155892e-02 5.86 -1.161335685e-02 5.88 -1.049971809e-02 5.90 -9.454141804e-03 5.92 -8.479051940e-03 5.94 -7.575729490e-03 5.96 -6.744312982e-03 5.98 -5.983860424e-03 6.00 -5.292460878e-03