# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Al # implementation = 2018--Jeong-G-U--Pd-Al--LAMMPS--ipr1 # composition = Al3Pd # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 3.237501608e+02 nan nan 0.86 3.052824503e+02 nan nan 0.88 2.876765051e+02 nan nan 0.90 2.709067573e+02 nan nan 0.92 2.549468813e+02 3.057387987e+02 nan 0.94 2.397700216e+02 2.895442964e+02 3.113144730e+02 0.96 2.253489949e+02 2.740482347e+02 2.953822453e+02 0.98 2.116564655e+02 2.592320536e+02 2.801161741e+02 1.00 1.986650997e+02 2.450765282e+02 2.654983398e+02 1.02 1.863476992e+02 2.315619366e+02 2.515104028e+02 1.04 1.746773164e+02 2.186682090e+02 2.381337232e+02 1.06 1.636273535e+02 2.063750593e+02 2.253494678e+02 1.08 1.531716468e+02 1.946621010e+02 2.131387051e+02 1.10 1.432845376e+02 1.835089491e+02 2.014824898e+02 1.12 1.339409318e+02 1.728953094e+02 1.903619372e+02 1.14 1.251163484e+02 1.628010558e+02 1.797582892e+02 1.16 1.167869588e+02 1.532062971e+02 1.696529716e+02 1.18 1.089296180e+02 1.440914351e+02 1.600276441e+02 1.20 1.015218884e+02 1.354372130e+02 1.508642439e+02 1.22 9.454205621e+01 1.272247572e+02 1.421450228e+02 1.24 8.796914348e+01 1.194356120e+02 1.338525787e+02 1.26 8.178291390e+01 1.120517674e+02 1.259698826e+02 1.28 7.596387476e+01 1.050556823e+02 1.184803004e+02 1.30 7.049327485e+01 9.843030270e+01 1.113676112e+02 1.32 6.535309910e+01 9.215907481e+01 1.046160215e+02 1.34 6.052606028e+01 8.622595505e+01 9.821017600e+01 1.36 5.599558827e+01 8.061541623e+01 9.213516607e+01 1.38 5.174581727e+01 7.531245077e+01 8.637653492e+01 1.40 4.776157121e+01 7.030257129e+01 8.092028066e+01 1.42 4.402834774e+01 6.557180882e+01 7.575285730e+01 1.44 4.053230101e+01 6.110670901e+01 7.086117377e+01 1.46 3.726022358e+01 5.689432653e+01 6.623259145e+01 1.48 3.419952747e+01 5.292221805e+01 6.185492011e+01 1.50 3.133822480e+01 4.917843377e+01 5.771641271e+01 1.52 2.866490798e+01 4.565150804e+01 5.380575904e+01 1.54 2.616872965e+01 4.233044886e+01 5.011207849e+01 1.56 2.383938254e+01 3.920472683e+01 4.662491194e+01 1.58 2.166707937e+01 3.626426329e+01 4.333421304e+01 1.60 1.964253280e+01 3.349941811e+01 4.023033889e+01 1.62 1.775693556e+01 3.090097704e+01 3.730404030e+01 1.64 1.600194089e+01 2.846013883e+01 3.454645156e+01 1.66 1.436964325e+01 2.616850209e+01 3.194908012e+01 1.68 1.285255945e+01 2.401805219e+01 2.950379586e+01 1.70 1.144361011e+01 2.200114794e+01 2.720282030e+01 1.72 1.013610169e+01 2.011050847e+01 2.503871573e+01 1.74 8.923708874e+00 1.833920011e+01 2.300437429e+01 1.76 7.800457537e+00 1.668062335e+01 2.109300698e+01 1.78 6.760708205e+00 1.512850013e+01 1.929813286e+01 1.80 5.799140031e+00 1.367686113e+01 1.761356822e+01 1.82 4.910735339e+00 1.232003347e+01 1.603341588e+01 1.84 4.090764677e+00 1.105262852e+01 1.455205470e+01 1.86 3.334772447e+00 9.869530119e+00 1.316412918e+01 1.88 2.638563053e+00 8.765882997e+00 1.186453930e+01 1.90 1.998187605e+00 7.737081528e+00 1.064843050e+01 1.92 1.409931146e+00 6.778758813e+00 9.511183976e+00 1.94 8.703004109e-01 5.886776074e+00 8.448407087e+00 1.96 3.760120967e-01 5.057212393e+00 7.455924115e+00 1.98 -7.601835507e-02 4.286354762e+00 6.529767189e+00 2.00 -4.886874883e-01 3.570688492e+00 5.666167510e+00 2.02 -8.647140756e-01 2.906887937e+00 4.861546804e+00 2.04 -1.206648896e+00 2.291807562e+00 4.112509058e+00 2.06 -1.516884057e+00 1.722473341e+00 3.415832500e+00 2.08 -1.797661872e+00 1.196074471e+00 2.768461853e+00 2.10 -2.051083320e+00 7.099554193e-01 2.167500838e+00 2.12 -2.279116083e+00 2.616082799e-01 1.610204948e+00 2.14 -2.483602197e+00 -1.513345601e-01 1.093974470e+00 2.16 -2.666265309e+00 -5.311074512e-01 6.163477618e-01 2.18 -2.828717576e+00 -8.798182170e-01 1.749947849e-01 2.20 -2.972466204e+00 -1.199454601e+00 -2.322891261e-01 2.22 -3.098919653e+00 -1.491890438e+00 -6.075892475e-01 2.24 -3.209393513e+00 -1.758891547e+00 -9.528772172e-01 2.26 -3.305116070e+00 -2.002121368e+00 -1.270016554e+00 2.28 -3.387233574e+00 -2.223146339e+00 -1.560767952e+00 2.30 -3.456815224e+00 -2.423441032e+00 -1.826794359e+00 2.32 -3.514857878e+00 -2.604393044e+00 -2.069665838e+00 2.34 -3.562290508e+00 -2.767307663e+00 -2.290864226e+00 2.36 -3.599978405e+00 -2.913412315e+00 -2.491787585e+00 2.38 -3.628727146e+00 -3.043860792e+00 -2.673754472e+00 2.40 -3.649286346e+00 -3.159737282e+00 -2.838008006e+00 2.42 -3.662353185e+00 -3.262060196e+00 -2.985719763e+00 2.44 -3.668575743e+00 -3.351785810e+00 -3.117993490e+00 2.46 -3.668556133e+00 -3.429811730e+00 -3.235868654e+00 2.48 -3.662853463e+00 -3.496980171e+00 -3.340323824e+00 2.50 -3.651986610e+00 -3.554081081e+00 -3.432279900e+00 2.52 -3.636436844e+00 -3.601855107e+00 -3.512603180e+00 2.54 -3.616650286e+00 -3.640996395e+00 -3.582108297e+00 2.56 -3.593042214e+00 -3.672155262e+00 -3.641561002e+00 2.58 -3.566013898e+00 -3.695940717e+00 -3.691680820e+00 2.60 -3.535902489e+00 -3.712922855e+00 -3.733143577e+00 2.62 -3.502995025e+00 -3.723635121e+00 -3.766583796e+00 2.64 -3.467631408e+00 -3.728576457e+00 -3.792596987e+00 2.66 -3.430090783e+00 -3.728213334e+00 -3.811741808e+00 2.68 -3.390630675e+00 -3.722981667e+00 -3.824542130e+00 2.70 -3.349488472e+00 -3.713288642e+00 -3.831488994e+00 2.72 -3.306882821e+00 -3.699516052e+00 -3.833042463e+00 2.74 -3.263014923e+00 -3.682026262e+00 -3.829633387e+00 2.76 -3.218069759e+00 -3.661138607e+00 -3.821665074e+00 2.78 -3.172217228e+00 -3.637152583e+00 -3.809514869e+00 2.80 -3.125613218e+00 -3.610367214e+00 -3.793535663e+00 2.82 -3.078400597e+00 -3.581050178e+00 -3.774057306e+00 2.84 -3.030710156e+00 -3.549450613e+00 -3.751387960e+00 2.86 -2.982661473e+00 -3.515800270e+00 -3.725815374e+00 2.88 -2.934363732e+00 -3.480314595e+00 -3.697608087e+00 2.90 -2.885916479e+00 -3.443193747e+00 -3.667016572e+00 2.92 -2.837410336e+00 -3.404623562e+00 -3.634274316e+00 2.94 -2.788927659e+00 -3.364776460e+00 -3.599598840e+00 2.96 -2.740543157e+00 -3.323812293e+00 -3.563192665e+00 2.98 -2.692324465e+00 -3.281879156e+00 -3.525244221e+00 3.00 -2.644332683e+00 -3.239114134e+00 -3.485928711e+00 3.02 -2.596622871e+00 -3.195644021e+00 -3.445408924e+00 3.04 -2.549244516e+00 -3.151585982e+00 -3.403835999e+00 3.06 -2.502241963e+00 -3.107048187e+00 -3.361350154e+00 3.08 -2.455654818e+00 -3.062130399e+00 -3.318081362e+00 3.10 -2.409518318e+00 -3.016924531e+00 -3.274150005e+00 3.12 -2.363863683e+00 -2.971515166e+00 -3.229675671e+00 3.14 -2.318718434e+00 -2.925980048e+00 -3.185646379e+00 3.16 -2.274106696e+00 -2.880390541e+00 -3.145925059e+00 3.18 -2.230049472e+00 -2.834812062e+00 -3.109141045e+00 3.20 -2.186564904e+00 -2.789304484e+00 -3.062958294e+00 3.22 -2.143668509e+00 -2.743922518e+00 -3.016516131e+00 3.24 -2.101373401e+00 -2.698716066e+00 -2.970057684e+00 3.26 -2.059690497e+00 -2.653730557e+00 -2.923644597e+00 3.28 -2.018628704e+00 -2.609007260e+00 -2.877333315e+00 3.30 -1.978195099e+00 -2.564583573e+00 -2.831175434e+00 3.32 -1.938395085e+00 -2.520493303e+00 -2.785218028e+00 3.34 -1.899232546e+00 -2.476766916e+00 -2.739503955e+00 3.36 -1.860709985e+00 -2.433431784e+00 -2.694072152e+00 3.38 -1.822828647e+00 -2.390512404e+00 -2.648957899e+00 3.40 -1.785588642e+00 -2.348030611e+00 -2.604193080e+00 3.42 -1.748989053e+00 -2.306005774e+00 -2.559806417e+00 3.44 -1.713028035e+00 -2.264454977e+00 -2.515823697e+00 3.46 -1.677702904e+00 -2.223393194e+00 -2.472267981e+00 3.48 -1.643010230e+00 -2.182833447e+00 -2.429159800e+00 3.50 -1.608945906e+00 -2.142786955e+00 -2.386517340e+00 3.52 -1.575505228e+00 -2.103263275e+00 -2.344356612e+00 3.54 -1.542682954e+00 -2.064270429e+00 -2.302691617e+00 3.56 -1.510473367e+00 -2.025815028e+00 -2.261534495e+00 3.58 -1.478870331e+00 -1.987902383e+00 -2.220895663e+00 3.60 -1.447850156e+00 -1.950536611e+00 -2.180783952e+00 3.62 -1.414336282e+00 -1.913720732e+00 -2.141206727e+00 3.64 -1.362673435e+00 -1.877456763e+00 -2.102170002e+00 3.66 -1.314022854e+00 -1.841745798e+00 -2.063678548e+00 3.68 -1.297756549e+00 -1.806588091e+00 -2.025735993e+00 3.70 -1.274667774e+00 -1.771983125e+00 -1.988344915e+00 3.72 -1.251941582e+00 -1.737929685e+00 -1.951506928e+00 3.74 -1.229571469e+00 -1.704425917e+00 -1.915222766e+00 3.76 -1.207551164e+00 -1.671469390e+00 -1.879492355e+00 3.78 -1.185874630e+00 -1.639057145e+00 -1.844314884e+00 3.80 -1.164536058e+00 -1.607185754e+00 -1.809688873e+00 3.82 -1.143529862e+00 -1.575833641e+00 -1.775612230e+00 3.84 -1.122850679e+00 -1.543391965e+00 -1.742082308e+00 3.86 -1.102493351e+00 -1.501121426e+00 -1.709095959e+00 3.88 -1.082452927e+00 -1.430352953e+00 -1.676649583e+00 3.90 -1.062724651e+00 -1.360525182e+00 -1.644739170e+00 3.92 -1.043303951e+00 -1.333187474e+00 -1.613360344e+00 3.94 -1.024183091e+00 -1.306366715e+00 -1.582508400e+00 3.96 -1.002525036e+00 -1.280055372e+00 -1.552178342e+00 3.98 -9.539464436e-01 -1.254245847e+00 -1.522364915e+00 4.00 -7.858948471e-01 -1.228930500e+00 -1.493062633e+00 4.02 -4.783501085e-01 -1.204101660e+00 -1.464265812e+00 4.04 -4.373409300e-01 -1.179751645e+00 -1.435968593e+00 4.06 -4.285376190e-01 -1.155872769e+00 -1.408164964e+00 4.08 -4.199080903e-01 -1.132457356e+00 -1.380848788e+00 4.10 -4.114491667e-01 -1.109497755e+00 -1.354013817e+00 4.12 -4.031577053e-01 -1.086986344e+00 -1.327653713e+00 4.14 -3.950305993e-01 -1.064915541e+00 -1.301762069e+00 4.16 -3.870647797e-01 -1.043277812e+00 -1.276332416e+00 4.18 -3.792572158e-01 -1.022065679e+00 -1.251358246e+00 4.20 -3.716049173e-01 -1.001271727e+00 -1.226833021e+00 4.22 -3.641049346e-01 -9.808886047e-01 -1.202750183e+00 4.24 -3.567543598e-01 -9.609090367e-01 -1.179103169e+00 4.26 -3.495503273e-01 -9.413258227e-01 -1.155885420e+00 4.28 -3.424900145e-01 -9.221318435e-01 -1.133090389e+00 4.30 -3.355706422e-01 -9.033200645e-01 -1.110711546e+00 4.32 -3.287894747e-01 -8.848835377e-01 -1.088742393e+00 4.34 -3.221438203e-01 -8.668154052e-01 -1.067176465e+00 4.36 -3.156310314e-01 -8.491089007e-01 -1.046007335e+00 4.38 -3.092485042e-01 -8.317573517e-01 -1.025228624e+00 4.40 -3.029936795e-01 -8.147541806e-01 -1.004834002e+00 4.42 -2.961876000e-01 -7.966980947e-01 -9.833986546e-01 4.44 -2.802691644e-01 -7.596898822e-01 -9.424589744e-01 4.46 -2.330655705e-01 -6.528966102e-01 -8.253571590e-01 4.48 -1.266468979e-01 -3.856167097e-01 -5.086647406e-01 4.50 -1.624710093e-22 -5.603391677e-22 -4.994961368e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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