# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrFe2Pd # 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 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 6.512833036e+03 6.512833036e+03 1.00 5.942621628e+03 5.942621628e+03 1.02 5.428292156e+03 5.428292156e+03 1.04 4.966635506e+03 4.966635506e+03 1.06 4.553043717e+03 4.553043717e+03 1.08 4.181400077e+03 4.181400077e+03 1.10 3.843676195e+03 3.843676195e+03 1.12 3.532142273e+03 3.532142273e+03 1.14 3.243827396e+03 3.243827396e+03 1.16 2.976513031e+03 2.976513031e+03 1.18 2.728048980e+03 2.728048980e+03 1.20 2.496445370e+03 2.496445370e+03 1.22 2.280005303e+03 2.280005303e+03 1.24 2.077488619e+03 2.077488619e+03 1.26 1.887777342e+03 1.887777342e+03 1.28 1.709785889e+03 1.709785889e+03 1.30 1.542439296e+03 1.542439296e+03 1.32 1.384706230e+03 1.384706230e+03 1.34 1.235700886e+03 1.235700886e+03 1.36 1.094613320e+03 1.094613320e+03 1.38 9.605021016e+02 9.605021016e+02 1.40 8.326607735e+02 8.326607735e+02 1.42 7.172451455e+02 7.172451455e+02 1.44 6.182657517e+02 6.182657517e+02 1.46 5.333129040e+02 5.333129040e+02 1.48 4.603849830e+02 4.603849830e+02 1.50 3.977357585e+02 3.977357585e+02 1.52 3.438328828e+02 3.438328828e+02 1.54 2.973550265e+02 2.973550265e+02 1.56 2.571989990e+02 2.571989990e+02 1.58 2.224593707e+02 2.224593707e+02 1.60 1.923751413e+02 1.923751413e+02 1.62 1.662905615e+02 1.662905615e+02 1.64 1.436314944e+02 1.436314944e+02 1.66 1.239195813e+02 1.239195813e+02 1.68 1.067897900e+02 1.067897900e+02 1.70 9.194082228e+01 9.194082228e+01 1.72 7.910073344e+01 7.910073344e+01 1.74 6.802288676e+01 6.802288676e+01 1.76 5.848477863e+01 5.848477863e+01 1.78 5.028545498e+01 5.028545498e+01 1.80 4.324387723e+01 4.324387723e+01 1.82 3.719821204e+01 3.719821204e+01 1.84 3.200528921e+01 3.200528921e+01 1.86 2.753984660e+01 2.753984660e+01 1.88 2.369200893e+01 2.369200893e+01 1.90 2.036714752e+01 2.036714752e+01 1.92 1.748365493e+01 1.748365493e+01 1.94 1.497484121e+01 1.497484121e+01 1.96 1.278561040e+01 1.278561040e+01 1.98 1.087068856e+01 1.087068856e+01 2.00 9.192452805e+00 9.192452805e+00 2.02 7.718970434e+00 7.718970434e+00 2.04 6.422460866e+00 6.422460866e+00 2.06 5.277337449e+00 5.277337449e+00 2.08 4.261032307e+00 4.261032307e+00 2.10 3.354086545e+00 3.354086545e+00 2.12 2.540067990e+00 2.540067990e+00 2.14 1.807894340e+00 1.807894340e+00 2.16 1.147433352e+00 1.147433352e+00 2.18 5.487364748e-01 5.487364748e-01 2.20 3.322968803e-03 3.322968803e-03 2.22 -4.950691259e-01 -4.950691259e-01 2.24 -9.478593562e-01 -9.478593562e-01 2.26 -1.355077724e+00 -1.355077724e+00 2.28 -1.716531357e+00 -1.716531357e+00 2.30 -2.031835861e+00 -2.031835861e+00 2.32 -2.301235049e+00 -2.301235049e+00 2.34 -2.528010861e+00 -2.528010861e+00 2.36 -2.715994110e+00 -2.715994110e+00 2.38 -2.868355991e+00 -2.868355991e+00 2.40 -2.987785693e+00 -2.987785693e+00 2.42 -3.076994635e+00 -3.076994635e+00 2.44 -3.139199148e+00 -3.139199148e+00 2.46 -3.178982833e+00 -3.178982833e+00 2.48 -3.201233848e+00 -3.201233848e+00 2.50 -3.210780884e+00 -3.210780884e+00 2.52 -3.211922123e+00 -3.211922123e+00 2.54 -3.207224241e+00 -3.207224241e+00 2.56 -3.198994403e+00 -3.198994403e+00 2.58 -3.189514545e+00 -3.189514545e+00 2.60 -3.181034282e+00 -3.181034282e+00 2.62 -3.175482320e+00 -3.175482320e+00 2.64 -3.173167145e+00 -3.173167145e+00 2.66 -3.173226884e+00 -3.173226884e+00 2.68 -3.174512216e+00 -3.174512216e+00 2.70 -3.175872325e+00 -3.175872325e+00 2.72 -3.176143493e+00 -3.176143493e+00 2.74 -3.174147966e+00 -3.174147966e+00 2.76 -3.168695113e+00 -3.168695113e+00 2.78 -3.158593049e+00 -3.158593049e+00 2.80 -3.142673922e+00 -3.142673922e+00 2.82 -3.120043964e+00 -3.120043964e+00 2.84 -3.090911880e+00 -3.090911880e+00 2.86 -3.055756984e+00 -3.055756984e+00 2.88 -3.015125393e+00 -3.015125393e+00 2.90 -2.969775537e+00 -2.969775537e+00 2.92 -2.920504292e+00 -2.920504292e+00 2.94 -2.868104173e+00 -2.868104173e+00 2.96 -2.813363436e+00 -2.813363436e+00 2.98 -2.757066413e+00 -2.757066413e+00 3.00 -2.699995430e+00 -2.699995430e+00 3.02 -2.642832815e+00 -2.642832815e+00 3.04 -2.585816169e+00 -2.585816169e+00 3.06 -2.529067399e+00 -2.529067399e+00 3.08 -2.472697806e+00 -2.472697806e+00 3.10 -2.416774505e+00 -2.416774505e+00 3.12 -2.361319687e+00 -2.361319687e+00 3.14 -2.306331429e+00 -2.306331429e+00 3.16 -2.251831083e+00 -2.251831083e+00 3.18 -2.197862475e+00 -2.197862475e+00 3.20 -2.144472034e+00 -2.144472034e+00 3.22 -2.091705408e+00 -2.091705408e+00 3.24 -2.039607463e+00 -2.039607463e+00 3.26 -1.988222282e+00 -1.988222282e+00 3.28 -1.937593143e+00 -1.937593143e+00 3.30 -1.887762502e+00 -1.887762502e+00 3.32 -1.838771962e+00 -1.838771962e+00 3.34 -1.790632195e+00 -1.790632195e+00 3.36 -1.743237006e+00 -1.743237006e+00 3.38 -1.696475786e+00 -1.696475786e+00 3.40 -1.650313404e+00 -1.650313404e+00 3.42 -1.604734989e+00 -1.604734989e+00 3.44 -1.559724809e+00 -1.559724809e+00 3.46 -1.515265893e+00 -1.515265893e+00 3.48 -1.471339959e+00 -1.471339959e+00 3.50 -1.427927313e+00 -1.427927313e+00 3.52 -1.385006757e+00 -1.385006757e+00 3.54 -1.342555471e+00 -1.342555471e+00 3.56 -1.300550744e+00 -1.300550744e+00 3.58 -1.259019147e+00 -1.259019147e+00 3.60 -1.218042773e+00 -1.218042773e+00 3.62 -1.177706974e+00 -1.177706974e+00 3.64 -1.138097588e+00 -1.138097588e+00 3.66 -1.099300976e+00 -1.099300976e+00 3.68 -1.061404064e+00 -1.061404064e+00 3.70 -1.024493587e+00 -1.024493587e+00 3.72 -9.886533990e-01 -9.886533990e-01 3.74 -9.539631427e-01 -9.539631427e-01 3.76 -9.204377861e-01 -9.204377861e-01 3.78 -8.880389483e-01 -8.880389483e-01 3.80 -8.567274590e-01 -8.567274590e-01 3.82 -8.264650737e-01 -8.264650737e-01 3.84 -7.972146873e-01 -7.972146873e-01 3.86 -7.689454707e-01 -7.689454707e-01 3.88 -7.416362706e-01 -7.416362706e-01 3.90 -7.152523906e-01 -7.152523906e-01 3.92 -6.896629202e-01 -6.896629202e-01 3.94 -6.649199685e-01 -6.649199685e-01 3.96 -6.420930223e-01 -6.420930223e-01 3.98 -6.208776365e-01 -6.208776365e-01 4.00 -5.989950336e-01 -5.989950336e-01 4.02 -5.756859746e-01 -5.756859746e-01 4.04 -5.512730647e-01 -5.512730647e-01 4.06 -5.271194286e-01 -5.271194286e-01 4.08 -5.041460183e-01 -5.041460183e-01 4.10 -4.825975252e-01 -4.825975252e-01 4.12 -4.623833282e-01 -4.623833282e-01 4.14 -4.434666997e-01 -4.434666997e-01 4.16 -4.257782915e-01 -4.257782915e-01 4.18 -4.092020100e-01 -4.092020100e-01 4.20 -3.936034598e-01 -3.936034598e-01 4.22 -3.788460365e-01 -3.788460365e-01 4.24 -3.647995768e-01 -3.647995768e-01 4.26 -3.513466779e-01 -3.513466779e-01 4.28 -3.383775346e-01 -3.383775346e-01 4.30 -3.257864475e-01 -3.257864475e-01 4.32 -3.134712747e-01 -3.134712747e-01 4.34 -3.013340052e-01 -3.013340052e-01 4.36 -2.893223906e-01 -2.893223906e-01 4.38 -2.774316774e-01 -2.774316774e-01 4.40 -2.656608770e-01 -2.656608770e-01 4.42 -2.540050805e-01 -2.540050805e-01 4.44 -2.424698515e-01 -2.424698515e-01 4.46 -2.310548029e-01 -2.310548029e-01 4.48 -2.197810292e-01 -2.197810292e-01 4.50 -2.086345607e-01 -2.086345607e-01 4.52 -1.976496710e-01 -1.976496710e-01 4.54 -1.867198632e-01 -1.867198632e-01 4.56 -1.757353195e-01 -1.757353195e-01 4.58 -1.653084277e-01 -1.653084277e-01 4.60 -1.559194619e-01 -1.559194619e-01 4.62 -1.476764637e-01 -1.476764637e-01 4.64 -1.390849070e-01 -1.390849070e-01 4.66 -1.291667466e-01 -1.291667466e-01 4.68 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-2.560000000e-04 5.20 -2.109375000e-04 -2.109375000e-04 5.22 -1.715000000e-04 -1.715000000e-04 5.24 -1.373125000e-04 -1.373125000e-04 5.26 -1.080000000e-04 -1.080000000e-04 5.28 -8.318750000e-05 -8.318750000e-05 5.30 -6.250000000e-05 -6.250000000e-05 5.32 -4.556250000e-05 -4.556250000e-05 5.34 -3.200000000e-05 -3.200000000e-05 5.36 -2.143750000e-05 -2.143750000e-05 5.38 -1.350000000e-05 -1.350000000e-05 5.40 -7.812500000e-06 -7.812500000e-06 5.42 -4.000000000e-06 -4.000000000e-06 5.44 -1.687500000e-06 -1.687500000e-06 5.46 -5.000000001e-07 -5.000000001e-07 5.48 -6.250000005e-08 -6.250000005e-08 5.50 -5.925599067e-12 -5.932096791e-12 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 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