# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = Al2Pd # 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 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 -1.897797019e+03 1.06 -1.728357146e+03 1.08 -1.573019134e+03 1.10 -1.430790003e+03 1.12 -1.300649871e+03 1.14 -1.181563675e+03 1.16 -1.072482470e+03 1.18 -9.723480185e+02 1.20 -8.800999538e+02 1.22 -7.950114195e+02 1.24 -7.166800085e+02 1.26 -6.446892444e+02 1.28 -5.786155956e+02 1.30 -5.180307134e+02 1.32 -4.624975558e+02 1.34 -4.115746946e+02 1.36 -3.648196036e+02 1.38 -3.218801352e+02 1.40 -2.825929718e+02 1.42 -2.467998530e+02 1.44 -2.143362777e+02 1.46 -1.850297544e+02 1.48 -1.587009468e+02 1.50 -1.351686734e+02 1.52 -1.142552747e+02 1.54 -9.574800024e+01 1.56 -7.948058844e+01 1.58 -6.531500075e+01 1.60 -5.304429417e+01 1.62 -4.248196563e+01 1.64 -3.344401737e+01 1.66 -2.574681874e+01 1.68 -1.920550590e+01 1.70 -1.364346437e+01 1.72 -8.969613507e+00 1.74 -5.118882741e+00 1.76 -2.024865630e+00 1.78 3.784011530e-01 1.80 2.156585797e+00 1.82 3.375616778e+00 1.84 4.102262273e+00 1.86 4.405225922e+00 1.88 4.355676330e+00 1.90 4.026559285e+00 1.92 3.491290840e+00 1.94 2.822397930e+00 1.96 2.090923762e+00 1.98 1.366903000e+00 2.00 7.090351395e-01 2.02 1.157882465e-01 2.04 -4.213474516e-01 2.06 -9.094625342e-01 2.08 -1.353968293e+00 2.10 -1.759011112e+00 2.12 -2.127745529e+00 2.14 -2.462603062e+00 2.16 -2.765432851e+00 2.18 -3.037739757e+00 2.20 -3.281029616e+00 2.22 -3.497165308e+00 2.24 -3.688342951e+00 2.26 -3.856762611e+00 2.28 -4.004476797e+00 2.30 -4.133519413e+00 2.32 -4.246204869e+00 2.34 -4.345236169e+00 2.36 -4.433347009e+00 2.38 -4.512652577e+00 2.40 -4.584174073e+00 2.42 -4.648009868e+00 2.44 -4.703904250e+00 2.46 -4.751692185e+00 2.48 -4.791465735e+00 2.50 -4.823524408e+00 2.52 -4.848142445e+00 2.54 -4.865468576e+00 2.56 -4.875508713e+00 2.58 -4.878204116e+00 2.60 -4.873521788e+00 2.62 -4.861645969e+00 2.64 -4.843025202e+00 2.66 -4.818331090e+00 2.68 -4.788284781e+00 2.70 -4.753508231e+00 2.72 -4.714475457e+00 2.74 -4.671553104e+00 2.76 -4.625051091e+00 2.78 -4.575271216e+00 2.80 -4.522550417e+00 2.82 -4.467307149e+00 2.84 -4.410080878e+00 2.86 -4.351529404e+00 2.88 -4.292369646e+00 2.90 -4.233250791e+00 2.92 -4.174642364e+00 2.94 -4.116799089e+00 2.96 -4.059808855e+00 2.98 -4.003685206e+00 3.00 -3.948441308e+00 3.02 -3.894129586e+00 3.04 -3.840846747e+00 3.06 -3.788720182e+00 3.08 -3.737873798e+00 3.10 -3.688417522e+00 3.12 -3.640447383e+00 3.14 -3.594049043e+00 3.16 -3.549296236e+00 3.18 -3.506247927e+00 3.20 -3.464950587e+00 3.22 -3.425428479e+00 3.24 -3.387682191e+00 3.26 -3.351680435e+00 3.28 -3.317349610e+00 3.30 -3.284570157e+00 3.32 -3.253172124e+00 3.34 -3.222938667e+00 3.36 -3.193631848e+00 3.38 -3.165027685e+00 3.40 -3.136985321e+00 3.42 -3.109506168e+00 3.44 -3.082784150e+00 3.46 -3.057186231e+00 3.48 -3.033170232e+00 3.50 -3.011155165e+00 3.52 -2.991399196e+00 3.54 -2.973949997e+00 3.56 -2.958670629e+00 3.58 -2.945311360e+00 3.60 -2.933581170e+00 3.62 -2.923201461e+00 3.64 -2.913930308e+00 3.66 -2.905564466e+00 3.68 -2.897929612e+00 3.70 -2.890855992e+00 3.72 -2.884168575e+00 3.74 -2.877686005e+00 3.76 -2.871223128e+00 3.78 -2.864590727e+00 3.80 -2.857595671e+00 3.82 -2.850044899e+00 3.84 -2.841744795e+00 3.86 -2.832506254e+00 3.88 -2.822150047e+00 3.90 -2.810515416e+00 3.92 -2.797473913e+00 3.94 -2.782949122e+00 3.96 -2.766937742e+00 3.98 -2.749535823e+00 4.00 -2.730956057e+00 4.02 -2.711529722e+00 4.04 -2.691683604e+00 4.06 -2.671883475e+00 4.08 -2.652555348e+00 4.10 -2.634007380e+00 4.12 -2.616378916e+00 4.14 -2.599630851e+00 4.16 -2.583579778e+00 4.18 -2.567959162e+00 4.20 -2.552475433e+00 4.22 -2.536857870e+00 4.24 -2.520887542e+00 4.26 -2.504399699e+00 4.28 -2.487284403e+00 4.30 -2.469485195e+00 4.32 -2.450975579e+00 4.34 -2.431736918e+00 4.36 -2.411750472e+00 4.38 -2.390996110e+00 4.40 -2.369482072e+00 4.42 -2.347227452e+00 4.44 -2.324257909e+00 4.46 -2.300610264e+00 4.48 -2.276318961e+00 4.50 -2.251451745e+00 4.52 -2.226022043e+00 4.54 -2.200006193e+00 4.56 -2.173359761e+00 4.58 -2.145939983e+00 4.60 -2.117625220e+00 4.62 -2.088296781e+00 4.64 -2.057853154e+00 4.66 -2.026275249e+00 4.68 -1.993494714e+00 4.70 -1.959691267e+00 4.72 -1.925292861e+00 4.74 -1.890625335e+00 4.76 -1.856027231e+00 4.78 -1.821799880e+00 4.80 -1.788113211e+00 4.82 -1.755445623e+00 4.84 -1.723988974e+00 4.86 -1.693129452e+00 4.88 -1.662220821e+00 4.90 -1.630804421e+00 4.92 -1.598228089e+00 4.94 -1.563839928e+00 4.96 -1.527324467e+00 4.98 -1.488412607e+00 5.00 -1.446782731e+00 5.02 -1.402302178e+00 5.04 -1.355287432e+00 5.06 -1.306065552e+00 5.08 -1.254951665e+00 5.10 -1.202265366e+00 5.12 -1.148468294e+00 5.14 -1.094208116e+00 5.16 -1.040049929e+00 5.18 -9.864735562e-01 5.20 -9.338098150e-01 5.22 -8.822316752e-01 5.24 -8.321113404e-01 5.26 -7.837741007e-01 5.28 -7.374659768e-01 5.30 -6.933792439e-01 5.32 -6.516467070e-01 5.34 -6.122204524e-01 5.36 -5.750112207e-01 5.38 -5.401280344e-01 5.40 -5.075755277e-01 5.42 -4.773264793e-01 5.44 -4.493454645e-01 5.46 -4.235680554e-01 5.48 -3.999084520e-01 5.50 -3.782866498e-01 5.52 -3.586393730e-01 5.54 -3.408801278e-01 5.56 -3.249243200e-01 5.58 -3.106968878e-01 5.60 -2.981523537e-01 5.62 -2.872381035e-01 5.64 -2.778966006e-01 5.66 -2.700673228e-01 5.68 -2.636856536e-01 5.70 -2.586952073e-01 5.72 -2.550442929e-01 5.74 -2.526721859e-01 5.76 -2.515096548e-01 5.78 -2.514807695e-01 5.80 -2.525007516e-01 5.82 -2.544688114e-01 5.84 -2.572960104e-01 5.86 -2.608923434e-01 5.88 -2.651645139e-01 5.90 -2.700172528e-01 5.92 -2.753540827e-01 5.94 -2.810787403e-01 5.96 -2.870952342e-01 5.98 -2.933095833e-01 6.00 -2.996216156e-01