# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe # implementation = 2018--Jeong-G-U--Pd-Fe--LAMMPS--ipr1 # composition = FePd # 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 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 1.502078946e+02 1.502078946e+02 nan nan 0.74 nan nan nan nan 1.422660445e+02 1.422660445e+02 nan nan 0.76 nan nan nan nan 1.347144009e+02 1.347144009e+02 nan nan 0.78 nan nan nan nan 1.275312982e+02 1.275312982e+02 nan nan 0.80 nan nan nan nan 1.206967308e+02 1.206967308e+02 nan nan 0.82 nan nan nan nan 1.141921893e+02 1.141921893e+02 nan nan 0.84 2.259673463e+02 2.259673463e+02 nan nan 1.080005132e+02 1.080005132e+02 nan nan 0.86 2.134578876e+02 2.134578876e+02 nan nan 1.021057595e+02 1.021057595e+02 nan nan 0.88 2.015567370e+02 2.015567370e+02 nan nan 9.649308494e+01 9.649308494e+01 nan nan 0.90 1.902376144e+02 1.902376144e+02 nan nan 9.114864107e+01 9.114864107e+01 nan nan 0.92 1.794752261e+02 1.794752261e+02 2.621494248e+02 2.621494248e+02 8.605948008e+01 8.605948008e+01 nan nan 0.94 1.692452348e+02 1.692452348e+02 2.486408052e+02 2.486408052e+02 8.121347095e+01 8.121347095e+01 5.347011929e+02 5.347011929e+02 0.96 1.595242297e+02 1.595242297e+02 2.356807764e+02 2.356807764e+02 7.659922449e+01 7.659922449e+01 5.021294334e+02 5.021294334e+02 0.98 1.502896973e+02 1.502896973e+02 2.232567947e+02 2.232567947e+02 7.220602643e+01 7.220602643e+01 4.713961924e+02 4.713961924e+02 1.00 1.415199930e+02 1.415199930e+02 2.113557071e+02 2.113557071e+02 6.802377773e+01 6.802377773e+01 4.424039869e+02 4.424039869e+02 1.02 1.331943136e+02 1.331943136e+02 1.999638699e+02 1.999638699e+02 6.404294127e+01 6.404294127e+01 4.150601812e+02 4.150601812e+02 1.04 1.252926699e+02 1.252926699e+02 1.890672562e+02 1.890672562e+02 6.025449432e+01 6.025449432e+01 3.892767640e+02 3.892767640e+02 1.06 1.177958605e+02 1.177958605e+02 1.786515527e+02 1.786515527e+02 5.664988613e+01 5.664988613e+01 3.649701337e+02 3.649701337e+02 1.08 1.106854457e+02 1.106854457e+02 1.687022462e+02 1.687022462e+02 5.322100007e+01 5.322100007e+01 3.420608939e+02 3.420608939e+02 1.10 1.039437229e+02 1.039437229e+02 1.592047008e+02 1.592047008e+02 4.996011983e+01 4.996011983e+01 3.204736562e+02 3.204736562e+02 1.12 9.755370124e+01 9.755370124e+01 1.501442279e+02 1.501442279e+02 4.685989925e+01 4.685989925e+01 3.001368520e+02 3.001368520e+02 1.14 9.149907842e+01 9.149907842e+01 1.415061466e+02 1.415061466e+02 4.391333539e+01 4.391333539e+01 2.809825529e+02 2.809825529e+02 1.16 8.576421676e+01 8.576421676e+01 1.332758393e+02 1.332758393e+02 4.111374438e+01 4.111374438e+01 2.629462976e+02 2.629462976e+02 1.18 8.033412071e+01 8.033412071e+01 1.254387987e+02 1.254387987e+02 3.845473988e+01 3.845473988e+01 2.459669272e+02 2.459669272e+02 1.20 7.519441455e+01 7.519441455e+01 1.179806706e+02 1.179806706e+02 3.593021376e+01 3.593021376e+01 2.299864276e+02 2.299864276e+02 1.22 7.033132081e+01 7.033132081e+01 1.108872905e+02 1.108872905e+02 3.353431873e+01 3.353431873e+01 2.149497780e+02 2.149497780e+02 1.24 6.573163921e+01 6.573163921e+01 1.041447154e+02 1.041447154e+02 3.126145280e+01 3.126145280e+01 2.008048074e+02 2.008048074e+02 1.26 6.138272613e+01 6.138272613e+01 9.773925126e+01 9.773925126e+01 2.910624523e+01 2.910624523e+01 1.875020558e+02 1.875020558e+02 1.28 5.727247470e+01 5.727247470e+01 9.165747641e+01 9.165747641e+01 2.706354387e+01 2.706354387e+01 1.749946433e+02 1.749946433e+02 1.30 5.338929537e+01 5.338929537e+01 8.588626126e+01 8.588626126e+01 2.512840375e+01 2.512840375e+01 1.632381438e+02 1.632381438e+02 1.32 4.972209706e+01 4.972209706e+01 8.041278460e+01 8.041278460e+01 2.329607667e+01 2.329607667e+01 1.521904647e+02 1.521904647e+02 1.34 4.626026881e+01 4.626026881e+01 7.522454700e+01 7.522454700e+01 2.156200176e+01 2.156200176e+01 1.418117325e+02 1.418117325e+02 1.36 4.299366200e+01 4.299366200e+01 7.030938139e+01 7.030938139e+01 1.992179691e+01 1.992179691e+01 1.320641828e+02 1.320641828e+02 1.38 3.991257302e+01 3.991257302e+01 6.565546127e+01 6.565546127e+01 1.837125081e+01 1.837125081e+01 1.229120560e+02 1.229120560e+02 1.40 3.700772645e+01 3.700772645e+01 6.125130665e+01 6.125130665e+01 1.690631577e+01 1.690631577e+01 1.143214975e+02 1.143214975e+02 1.42 3.427025885e+01 3.427025885e+01 5.708578805e+01 5.708578805e+01 1.552310099e+01 1.552310099e+01 1.062604626e+02 1.062604626e+02 1.44 3.169170286e+01 3.169170286e+01 5.314812872e+01 5.314812872e+01 1.421786639e+01 1.421786639e+01 9.869862548e+01 9.869862548e+01 1.46 2.926397193e+01 2.926397193e+01 4.942790529e+01 4.942790529e+01 1.298701682e+01 1.298701682e+01 9.160729297e+01 9.160729297e+01 1.48 2.697934548e+01 2.697934548e+01 4.591504703e+01 4.591504703e+01 1.182709668e+01 1.182709668e+01 8.495932183e+01 8.495932183e+01 1.50 2.483045447e+01 2.483045447e+01 4.259983384e+01 4.259983384e+01 1.073478488e+01 1.073478488e+01 7.872904027e+01 7.872904027e+01 1.52 2.281026749e+01 2.281026749e+01 3.947289319e+01 3.947289319e+01 9.706890083e+00 9.706890083e+00 7.289217297e+01 7.289217297e+01 1.54 2.091207731e+01 2.091207731e+01 3.652519610e+01 3.652519610e+01 8.740346187e+00 8.740346187e+00 6.742576975e+01 6.742576975e+01 1.56 1.912948775e+01 1.912948775e+01 3.374805225e+01 3.374805225e+01 7.832208067e+00 7.832208067e+00 6.230813757e+01 6.230813757e+01 1.58 1.745640118e+01 1.745640118e+01 3.113310443e+01 3.113310443e+01 6.979647502e+00 6.979647502e+00 5.751877588e+01 5.751877588e+01 1.60 1.588700623e+01 1.588700623e+01 2.867232234e+01 2.867232234e+01 6.179949282e+00 6.179949282e+00 5.303831495e+01 5.303831495e+01 1.62 1.441576602e+01 1.441576602e+01 2.635799585e+01 2.635799585e+01 5.430507479e+00 5.430507479e+00 4.884845729e+01 4.884845729e+01 1.64 1.303740683e+01 1.303740683e+01 2.418272787e+01 2.418272787e+01 4.728821856e+00 4.728821856e+00 4.493192180e+01 4.493192180e+01 1.66 1.174690704e+01 1.174690704e+01 2.213942683e+01 2.213942683e+01 4.072494407e+00 4.072494407e+00 4.127239069e+01 4.127239069e+01 1.68 1.053948656e+01 1.053948656e+01 2.022129884e+01 2.022129884e+01 3.459226016e+00 3.459226016e+00 3.785445903e+01 3.785445903e+01 1.70 9.410596569e+00 9.410596569e+00 1.842183968e+01 1.842183968e+01 2.886813213e+00 2.886813213e+00 3.466358670e+01 3.466358670e+01 1.72 8.355909674e+00 8.355909674e+00 1.673482654e+01 1.673482654e+01 2.353145036e+00 2.353145036e+00 3.168605273e+01 3.168605273e+01 1.74 7.371310362e+00 7.371310362e+00 1.515430973e+01 1.515430973e+01 1.856199980e+00 1.856199980e+00 2.890891192e+01 2.890891192e+01 1.76 6.452885841e+00 6.452885841e+00 1.367460421e+01 1.367460421e+01 1.394043025e+00 1.394043025e+00 2.631995357e+01 2.631995357e+01 1.78 5.596917203e+00 5.596917203e+00 1.229028116e+01 1.229028116e+01 9.648227477e-01 9.648227477e-01 2.390766230e+01 2.390766230e+01 1.80 4.799870916e+00 4.799870916e+00 1.099615951e+01 1.099615951e+01 5.667685042e-01 5.667685042e-01 2.166118084e+01 2.166118084e+01 1.82 4.058390634e+00 4.058390634e+00 9.787297479e+00 9.787297479e+00 1.981876841e-01 1.981876841e-01 1.957027463e+01 1.957027463e+01 1.84 3.369289314e+00 3.369289314e+00 8.658984232e+00 8.658984232e+00 -1.425369690e-01 -1.425369690e-01 1.762529827e+01 1.762529827e+01 1.86 2.729541638e+00 2.729541638e+00 7.606731563e+00 7.606731563e+00 -4.569499711e-01 -4.569499711e-01 1.581716360e+01 1.581716360e+01 1.88 2.136276723e+00 2.136276723e+00 6.626265709e+00 6.626265709e+00 -7.465256487e-01 -7.465256487e-01 1.413730949e+01 1.413730949e+01 1.90 1.586771114e+00 1.586771114e+00 5.713519275e+00 5.713519275e+00 -1.012670628e+00 -1.012670628e+00 1.257767307e+01 1.257767307e+01 1.92 1.078442054e+00 1.078442054e+00 4.864623307e+00 4.864623307e+00 -1.256682701e+00 -1.256682701e+00 1.113066250e+01 1.113066250e+01 1.94 6.088410173e-01 6.088410173e-01 4.075899508e+00 4.075899508e+00 -1.478918177e+00 -1.478918177e+00 9.789131112e+00 9.789131112e+00 1.96 1.756475017e-01 1.756475017e-01 3.343852624e+00 3.343852624e+00 -1.682053031e+00 -1.682053031e+00 8.546352904e+00 8.546352904e+00 1.98 -2.233369305e-01 -2.233369305e-01 2.665163003e+00 2.665163003e+00 -1.867306085e+00 -1.867306085e+00 7.395999268e+00 7.395999268e+00 2.00 -5.901943693e-01 -5.901943693e-01 2.036679334e+00 2.036679334e+00 -2.035231086e+00 -2.035231086e+00 6.332116961e+00 6.332116961e+00 2.02 -9.268960415e-01 -9.268960415e-01 1.455411578e+00 1.455411578e+00 -2.186877059e+00 -2.186877059e+00 5.349107205e+00 5.349107205e+00 2.04 -1.235307568e+00 -1.235307568e+00 9.185240903e-01 9.185240903e-01 -2.323241157e+00 -2.323241157e+00 4.441705885e+00 4.441705885e+00 2.06 -1.517194004e+00 -1.517194004e+00 4.233289382e-01 4.233289382e-01 -2.445270687e+00 -2.445270687e+00 3.604964788e+00 3.604964788e+00 2.08 -1.774224667e+00 -1.774224667e+00 -3.272057515e-02 -3.272057515e-02 -2.553865086e+00 -2.553865086e+00 2.834233826e+00 2.834233826e+00 2.10 -2.007977763e+00 -2.007977763e+00 -4.520361920e-01 -4.520361920e-01 -2.649877839e+00 -2.649877839e+00 2.125144202e+00 2.125144202e+00 2.12 -2.219944815e+00 -2.219944815e+00 -8.369007749e-01 -8.369007749e-01 -2.734118348e+00 -2.734118348e+00 1.473592477e+00 1.473592477e+00 2.14 -2.411534902e+00 -2.411534902e+00 -1.189474180e+00 -1.189474180e+00 -2.807353742e+00 -2.807353742e+00 8.757254706e-01 8.757254706e-01 2.16 -2.584078716e+00 -2.584078716e+00 -1.511798934e+00 -1.511798934e+00 -2.870310644e+00 -2.870310644e+00 3.279259779e-01 3.279259779e-01 2.18 -2.738832443e+00 -2.738832443e+00 -1.805805700e+00 -1.805805700e+00 -2.923676878e+00 -2.923676878e+00 -1.732007481e-01 -1.732007481e-01 2.20 -2.876981469e+00 -2.876981469e+00 -2.073318561e+00 -2.073318561e+00 -2.968103132e+00 -2.968103132e+00 -6.308397869e-01 -6.308397869e-01 2.22 -2.999643935e+00 -2.999643935e+00 -2.316060098e+00 -2.316060098e+00 -3.004204569e+00 -3.004204569e+00 -1.047978649e+00 -1.047978649e+00 2.24 -3.107874118e+00 -3.107874118e+00 -2.535656277e+00 -2.535656277e+00 -3.032562388e+00 -3.032562388e+00 -1.427418721e+00 -1.427418721e+00 2.26 -3.202665676e+00 -3.202665676e+00 -2.733641153e+00 -2.733641153e+00 -3.053725341e+00 -3.053725341e+00 -1.771786083e+00 -1.771786083e+00 2.28 -3.284954736e+00 -3.284954736e+00 -2.911461384e+00 -2.911461384e+00 -3.068211200e+00 -3.068211200e+00 -2.083541743e+00 -2.083541743e+00 2.30 -3.355622848e+00 -3.355622848e+00 -3.070480568e+00 -3.070480568e+00 -3.076508180e+00 -3.076508180e+00 -2.364991301e+00 -2.364991301e+00 2.32 -3.415499803e+00 -3.415499803e+00 -3.211983400e+00 -3.211983400e+00 -3.079076322e+00 -3.079076322e+00 -2.618294088e+00 -2.618294088e+00 2.34 -3.465366321e+00 -3.465366321e+00 -3.337179657e+00 -3.337179657e+00 -3.076348823e+00 -3.076348823e+00 -2.845471795e+00 -2.845471795e+00 2.36 -3.505956612e+00 -3.505956612e+00 -3.447208020e+00 -3.447208020e+00 -3.068733333e+00 -3.068733333e+00 -3.048416632e+00 -3.048416632e+00 2.38 -3.537960825e+00 -3.537960825e+00 -3.543139731e+00 -3.543139731e+00 -3.056613211e+00 -3.056613211e+00 -3.228899024e+00 -3.228899024e+00 2.40 -3.562027377e+00 -3.562027377e+00 -3.625982084e+00 -3.625982084e+00 -3.040348735e+00 -3.040348735e+00 -3.388574885e+00 -3.388574885e+00 2.42 -3.578765172e+00 -3.578765172e+00 -3.696681776e+00 -3.696681776e+00 -3.020278282e+00 -3.020278282e+00 -3.528992478e+00 -3.528992478e+00 2.44 -3.588745713e+00 -3.588745713e+00 -3.756128098e+00 -3.756128098e+00 -2.996719465e+00 -2.996719465e+00 -3.651598895e+00 -3.651598895e+00 2.46 -3.592505124e+00 -3.592505124e+00 -3.805155987e+00 -3.805155987e+00 -2.969970241e+00 -2.969970241e+00 -3.757746168e+00 -3.757746168e+00 2.48 -3.590546058e+00 -3.590546058e+00 -3.844548940e+00 -3.844548940e+00 -2.940309981e+00 -2.940309981e+00 -3.848697035e+00 -3.848697035e+00 2.50 -3.583339527e+00 -3.583339527e+00 -3.875041792e+00 -3.875041792e+00 -2.908000510e+00 -2.908000510e+00 -3.925630377e+00 -3.925630377e+00 2.52 -3.571326637e+00 -3.571326637e+00 -3.897323361e+00 -3.897323361e+00 -2.873287114e+00 -2.873287114e+00 -3.989646349e+00 -3.989646349e+00 2.54 -3.554920234e+00 -3.554920234e+00 -3.912038975e+00 -3.912038975e+00 -2.836399525e+00 -2.836399525e+00 -4.041771209e+00 -4.041771209e+00 2.56 -3.534506481e+00 -3.534506481e+00 -3.919792873e+00 -3.919792873e+00 -2.797552878e+00 -2.797552878e+00 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