# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Ostovari-Moghaddam-A-Fereidonnejad-R-Moaddeli-M-et-al--Zr-Fe # implementation = 2025--Ostovari-Moghaddam-A--Zr-Fe--LAMMPS--ipr1 # composition = FeZr # 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 2025-07-01 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 2.748602510e+02 2.748602510e+02 nan nan 0.80 nan nan nan nan 2.597117604e+02 2.597117604e+02 nan nan 0.82 nan nan nan nan 2.453269512e+02 2.453269512e+02 nan nan 0.84 nan nan nan nan 2.316695492e+02 2.316695492e+02 nan nan 0.86 nan nan nan nan 2.187049188e+02 2.187049188e+02 nan nan 0.88 nan nan nan nan 2.063999921e+02 2.063999921e+02 nan nan 0.90 3.124307138e+02 3.124307138e+02 nan nan 1.947232020e+02 1.947232020e+02 nan nan 0.92 2.950098068e+02 2.950098068e+02 nan nan 1.836444173e+02 1.836444173e+02 nan nan 0.94 2.784772267e+02 2.784772267e+02 nan nan 1.731348804e+02 1.731348804e+02 nan nan 0.96 2.627902821e+02 2.627902821e+02 nan nan 1.631671483e+02 1.631671483e+02 nan nan 0.98 2.479082343e+02 2.479082343e+02 4.101068114e+02 4.101068114e+02 1.537150350e+02 1.537150350e+02 nan nan 1.00 2.337922114e+02 2.337922114e+02 3.871016140e+02 3.871016140e+02 1.447535570e+02 1.447535570e+02 4.102599561e+02 4.102599561e+02 1.02 2.204051279e+02 2.204051279e+02 3.652929698e+02 3.652929698e+02 1.362588808e+02 1.362588808e+02 3.873280689e+02 3.873280689e+02 1.04 2.077116055e+02 2.077116055e+02 3.446211808e+02 3.446211808e+02 1.282082725e+02 1.282082725e+02 3.655855186e+02 3.655855186e+02 1.06 1.956778990e+02 1.956778990e+02 3.250294440e+02 3.250294440e+02 1.205800498e+02 1.205800498e+02 3.449732795e+02 3.449732795e+02 1.08 1.842718239e+02 1.842718239e+02 3.064637145e+02 3.064637145e+02 1.133535355e+02 1.133535355e+02 3.254351572e+02 3.254351572e+02 1.10 1.734626881e+02 1.734626881e+02 2.888725739e+02 2.888725739e+02 1.065090131e+02 1.065090131e+02 3.069176562e+02 3.069176562e+02 1.12 1.632212255e+02 1.632212255e+02 2.722071061e+02 2.722071061e+02 1.000276850e+02 1.000276850e+02 2.893698549e+02 2.893698549e+02 1.14 1.535195333e+02 1.535195333e+02 2.564207782e+02 2.564207782e+02 9.389163098e+01 9.389163098e+01 2.727432853e+02 2.727432853e+02 1.16 1.443310111e+02 1.443310111e+02 2.414693268e+02 2.414693268e+02 8.808376985e+01 8.808376985e+01 2.569918187e+02 2.569918187e+02 1.18 1.356303032e+02 1.356303032e+02 2.273106500e+02 2.273106500e+02 8.258782186e+01 8.258782186e+01 2.420715561e+02 2.420715561e+02 1.20 1.273932430e+02 1.273932430e+02 2.139047043e+02 2.139047043e+02 7.738827310e+01 7.738827310e+01 2.279407240e+02 2.279407240e+02 1.22 1.195967999e+02 1.195967999e+02 2.012134064e+02 2.012134064e+02 7.247034113e+01 7.247034113e+01 2.145595744e+02 2.145595744e+02 1.24 1.122190283e+02 1.122190283e+02 1.892005394e+02 1.892005394e+02 6.781994233e+01 6.781994233e+01 2.018902901e+02 2.018902901e+02 1.26 1.052390190e+02 1.052390190e+02 1.778316635e+02 1.778316635e+02 6.342366049e+01 6.342366049e+01 1.898968935e+02 1.898968935e+02 1.28 9.863685254e+01 9.863685254e+01 1.670740310e+02 1.670740310e+02 5.926871672e+01 5.926871672e+01 1.785451601e+02 1.785451601e+02 1.30 9.239355441e+01 9.239355441e+01 1.568965051e+02 1.568965051e+02 5.534294082e+01 5.534294082e+01 1.678025356e+02 1.678025356e+02 1.32 8.649105257e+01 8.649105257e+01 1.472694828e+02 1.472694828e+02 5.163474366e+01 5.163474366e+01 1.576380573e+02 1.576380573e+02 1.34 8.091213634e+01 8.091213634e+01 1.381648208e+02 1.381648208e+02 4.813309092e+01 4.813309092e+01 1.480222784e+02 1.480222784e+02 1.36 7.564041742e+01 7.564041742e+01 1.295557658e+02 1.295557658e+02 4.482747789e+01 4.482747789e+01 1.389271963e+02 1.389271963e+02 1.38 7.066029235e+01 7.066029235e+01 1.214168873e+02 1.214168873e+02 4.170790534e+01 4.170790534e+01 1.303261841e+02 1.303261841e+02 1.40 6.595690676e+01 6.595690676e+01 1.137240137e+02 1.137240137e+02 3.876485651e+01 3.876485651e+01 1.221939251e+02 1.221939251e+02 1.42 6.151612115e+01 6.151612115e+01 1.064541722e+02 1.064541722e+02 3.598927508e+01 3.598927508e+01 1.145063504e+02 1.145063504e+02 1.44 5.732447799e+01 5.732447799e+01 9.958553016e+01 9.958553016e+01 3.337254400e+01 3.337254400e+01 1.072405792e+02 1.072405792e+02 1.46 5.336917057e+01 5.336917057e+01 9.309734053e+01 9.309734053e+01 3.090646543e+01 3.090646543e+01 1.003748625e+02 1.003748625e+02 1.48 4.963801290e+01 4.963801290e+01 8.696988905e+01 8.696988905e+01 2.858324142e+01 2.858324142e+01 9.388852845e+01 9.388852845e+01 1.50 4.611941112e+01 4.611941112e+01 8.118444425e+01 8.118444425e+01 2.639545545e+01 2.639545545e+01 8.776193107e+01 8.776193107e+01 1.52 4.280233613e+01 4.280233613e+01 7.572320984e+01 7.572320984e+01 2.433605489e+01 2.433605489e+01 8.197640083e+01 8.197640083e+01 1.54 3.967629740e+01 3.967629740e+01 7.056927928e+01 7.056927928e+01 2.239833411e+01 2.239833411e+01 7.651419779e+01 7.651419779e+01 1.56 3.673131788e+01 3.673131788e+01 6.570659249e+01 6.570659249e+01 2.057591839e+01 2.057591839e+01 7.135846677e+01 7.135846677e+01 1.58 3.395791024e+01 3.395791024e+01 6.111989471e+01 6.111989471e+01 1.886274857e+01 1.886274857e+01 6.649319479e+01 6.649319479e+01 1.60 3.134705385e+01 3.134705385e+01 5.679469723e+01 5.679469723e+01 1.725306637e+01 1.725306637e+01 6.190317030e+01 6.190317030e+01 1.62 2.889017307e+01 2.889017307e+01 5.271724001e+01 5.271724001e+01 1.574140031e+01 1.574140031e+01 5.757394443e+01 5.757394443e+01 1.64 2.657911633e+01 2.657911633e+01 4.887445616e+01 4.887445616e+01 1.432255233e+01 1.432255233e+01 5.349179409e+01 5.349179409e+01 1.66 2.440613620e+01 2.440613620e+01 4.525393795e+01 4.525393795e+01 1.299158498e+01 1.299158498e+01 4.964368666e+01 4.964368666e+01 1.68 2.236387040e+01 2.236387040e+01 4.184390464e+01 4.184390464e+01 1.174380918e+01 1.174380918e+01 4.601724650e+01 4.601724650e+01 1.70 2.044532357e+01 2.044532357e+01 3.863317170e+01 3.863317170e+01 1.057477255e+01 1.057477255e+01 4.260072296e+01 4.260072296e+01 1.72 1.864384993e+01 1.864384993e+01 3.561112153e+01 3.561112153e+01 9.480248213e+00 9.480248213e+00 3.938295983e+01 3.938295983e+01 1.74 1.695313671e+01 1.695313671e+01 3.276767568e+01 3.276767568e+01 8.456224148e+00 8.456224148e+00 3.635336641e+01 3.635336641e+01 1.76 1.536718830e+01 1.536718830e+01 3.009326825e+01 3.009326825e+01 7.498893007e+00 7.498893007e+00 3.350188980e+01 3.350188980e+01 1.78 1.388031115e+01 1.388031115e+01 2.757882069e+01 2.757882069e+01 6.604642360e+00 6.604642360e+00 3.081898850e+01 3.081898850e+01 1.80 1.248709935e+01 1.248709935e+01 2.521571777e+01 2.521571777e+01 5.770045413e+00 5.770045413e+00 2.829560741e+01 2.829560741e+01 1.82 1.118242085e+01 1.118242085e+01 2.299578466e+01 2.299578466e+01 4.991852086e+00 4.991852086e+00 2.592315385e+01 2.592315385e+01 1.84 9.961404340e+00 9.961404340e+00 2.091126520e+01 2.091126520e+01 4.266980516e+00 4.266980516e+00 2.369347480e+01 2.369347480e+01 1.86 8.819426681e+00 8.819426681e+00 1.895480115e+01 1.895480115e+01 3.592508919e+00 3.592508919e+00 2.159883525e+01 2.159883525e+01 1.88 7.752100957e+00 7.752100957e+00 1.711941247e+01 1.711941247e+01 2.965667776e+00 2.965667776e+00 1.963189749e+01 1.963189749e+01 1.90 6.755265063e+00 6.755265063e+00 1.539847854e+01 1.539847854e+01 2.383832366e+00 2.383832366e+00 1.778570152e+01 1.778570152e+01 1.92 5.824970819e+00 5.824970819e+00 1.378572031e+01 1.378572031e+01 1.844515598e+00 1.844515598e+00 1.605364628e+01 1.605364628e+01 1.94 4.957473558e+00 4.957473558e+00 1.227518326e+01 1.227518326e+01 1.345361105e+00 1.345361105e+00 1.442947184e+01 1.442947184e+01 1.96 4.149222253e+00 4.149222253e+00 1.086122129e+01 1.086122129e+01 8.841366304e-01 8.841366304e-01 1.290724247e+01 1.290724247e+01 1.98 3.396850051e+00 3.396850051e+00 9.538481277e+00 9.538481277e+00 4.587276297e-01 4.587276297e-01 1.148133043e+01 1.148133043e+01 2.00 2.697165257e+00 2.697165257e+00 8.301888422e+00 8.301888422e+00 6.713109251e-02 6.713109251e-02 1.014640063e+01 1.014640063e+01 2.02 2.047142771e+00 2.047142771e+00 7.146632369e+00 7.146632369e+00 -2.925504163e-01 -2.925504163e-01 8.897396021e+00 8.897396021e+00 2.04 1.443915875e+00 1.443915875e+00 6.068153908e+00 6.068153908e+00 -6.221145674e-01 -6.221145674e-01 7.729523655e+00 7.729523655e+00 2.06 8.847684388e-01 8.847684388e-01 5.062132379e+00 5.062132379e+00 -9.232649010e-01 -9.232649010e-01 6.638241426e+00 6.638241426e+00 2.08 3.671274850e-01 3.671274850e-01 4.124473694e+00 4.124473694e+00 -1.197616321e+00 -1.197616321e+00 5.619245494e+00 5.619245494e+00 2.10 -1.114439132e-01 -1.114439132e-01 3.251298904e+00 3.251298904e+00 -1.446700484e+00 -1.446700484e+00 4.668458267e+00 4.668458267e+00 2.12 -5.532533764e-01 -5.532533764e-01 2.438933371e+00 2.438933371e+00 -1.671971061e+00 -1.671971061e+00 3.782017010e+00 3.782017010e+00 2.14 -9.604856572e-01 -9.604856572e-01 1.683896446e+00 1.683896446e+00 -1.874808915e+00 -1.874808915e+00 2.956262989e+00 2.956262989e+00 2.16 -1.335208782e+00 -1.335208782e+00 9.828916464e-01 9.828916464e-01 -2.056527194e+00 -2.056527194e+00 2.187731140e+00 2.187731140e+00 2.18 -1.679379881e+00 -1.679379881e+00 3.327973424e-01 3.327973424e-01 -2.218376315e+00 -2.218376315e+00 1.473140268e+00 1.473140268e+00 2.20 -1.994850754e+00 -1.994850754e+00 -2.693421241e-01 -2.693421241e-01 -2.361548887e+00 -2.361548887e+00 8.093836956e-01 8.093836956e-01 2.22 -2.283373180e+00 -2.283373180e+00 -8.263248788e-01 -8.263248788e-01 -2.487184502e+00 -2.487184502e+00 1.935203844e-01 1.935203844e-01 2.24 -2.546603946e+00 -2.546603946e+00 -1.340799519e+00 -1.340799519e+00 -2.596374404e+00 -2.596374404e+00 -3.772334927e-01 -3.772334927e-01 2.26 -2.786109667e+00 -2.786109667e+00 -1.815272752e+00 -1.815272752e+00 -2.690165998e+00 -2.690165998e+00 -9.055125946e-01 -9.055125946e-01 2.28 -3.003371349e+00 -3.003371349e+00 -2.252116639e+00 -2.252116639e+00 -2.769567138e+00 -2.769567138e+00 -1.393810039e+00 -1.393810039e+00 2.30 -3.199788748e+00 -3.199788748e+00 -2.653575473e+00 -2.653575473e+00 -2.835550142e+00 -2.835550142e+00 -1.844484647e+00 -1.844484647e+00 2.32 -3.376684514e+00 -3.376684514e+00 -3.021772345e+00 -3.021772345e+00 -2.889055465e+00 -2.889055465e+00 -2.259767857e+00 -2.259767857e+00 2.34 -3.535308132e+00 -3.535308132e+00 -3.358715352e+00 -3.358715352e+00 -2.930994943e+00 -2.930994943e+00 -2.641770263e+00 -2.641770263e+00 2.36 -3.676839677e+00 -3.676839677e+00 -3.666303512e+00 -3.666303512e+00 -2.962254506e+00 -2.962254506e+00 -2.992487847e+00 -2.992487847e+00 2.38 -3.802393386e+00 -3.802393386e+00 -3.946332395e+00 -3.946332395e+00 -2.983696285e+00 -2.983696285e+00 -3.313807909e+00 -3.313807909e+00 2.40 -3.913021051e+00 -3.913021051e+00 -4.200499451e+00 -4.200499451e+00 -2.996160007e+00 -2.996160007e+00 -3.607514675e+00 -3.607514675e+00 2.42 -4.009715253e+00 -4.009715253e+00 -4.430409087e+00 -4.430409087e+00 -3.000463603e+00 -3.000463603e+00 -3.875294652e+00 -3.875294652e+00 2.44 -4.093412438e+00 -4.093412438e+00 -4.637577495e+00 -4.637577495e+00 -2.997402965e+00 -2.997402965e+00 -4.118741705e+00 -4.118741705e+00 2.46 -4.164995831e+00 -4.164995831e+00 -4.823437219e+00 -4.823437219e+00 -2.987750827e+00 -2.987750827e+00 -4.339361872e+00 -4.339361872e+00 2.48 -4.225298224e+00 -4.225298224e+00 -4.989341513e+00 -4.989341513e+00 -2.972254785e+00 -2.972254785e+00 -4.538577957e+00 -4.538577957e+00 2.50 -4.275104614e+00 -4.275104614e+00 -5.136568476e+00 -5.136568476e+00 -2.951634507e+00 -2.951634507e+00 -4.717733871e+00 -4.717733871e+00 2.52 -4.315154714e+00 -4.315154714e+00 -5.266324966e+00 -5.266324966e+00 -2.926578253e+00 -2.926578253e+00 -4.878098767e+00 -4.878098767e+00 2.54 -4.346145344e+00 -4.346145344e+00 -5.379750340e+00 -5.379750340e+00 -2.897738880e+00 -2.897738880e+00 -5.020870972e+00 -5.020870972e+00 2.56 -4.368732696e+00 -4.368732696e+00 -5.477919982e+00 -5.477919982e+00 -2.865729553e+00 -2.865729553e+00 -5.147181700e+00 -5.147181700e+00 2.58 -4.383534489e+00 -4.383534489e+00 -5.561848673e+00 -5.561848673e+00 -2.831119419e+00 -2.831119419e+00 -5.258098600e+00 -5.258098600e+00 2.60 -4.391132024e+00 -4.391132024e+00 -5.632493779e+00 -5.632493779e+00 -2.794429557e+00 -2.794429557e+00 -5.354629112e+00 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