# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = Al2NiTi # 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 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 4.596512154e+02 4.596512154e+02 1.00 4.319860727e+02 4.319860727e+02 1.02 4.058762988e+02 4.058762988e+02 1.04 3.812384195e+02 3.812384195e+02 1.06 3.579932592e+02 3.579932592e+02 1.08 3.360657297e+02 3.360657297e+02 1.10 3.153846276e+02 3.153846276e+02 1.12 2.958824419e+02 2.958824419e+02 1.14 2.774951704e+02 2.774951704e+02 1.16 2.601621449e+02 2.601621449e+02 1.18 2.438258646e+02 2.438258646e+02 1.20 2.284318378e+02 2.284318378e+02 1.22 2.139284303e+02 2.139284303e+02 1.24 2.002667220e+02 2.002667220e+02 1.26 1.874003701e+02 1.874003701e+02 1.28 1.752854781e+02 1.752854781e+02 1.30 1.638804728e+02 1.638804728e+02 1.32 1.531459853e+02 1.531459853e+02 1.34 1.430447395e+02 1.430447395e+02 1.36 1.335414450e+02 1.335414450e+02 1.38 1.246026951e+02 1.246026951e+02 1.40 1.161968710e+02 1.161968710e+02 1.42 1.082940493e+02 1.082940493e+02 1.44 1.008659149e+02 1.008659149e+02 1.46 9.388567789e+01 9.388567789e+01 1.48 8.732799469e+01 8.732799469e+01 1.50 8.116889294e+01 8.116889294e+01 1.52 7.538570035e+01 7.538570035e+01 1.54 6.995697690e+01 6.995697690e+01 1.56 6.486245044e+01 6.486245044e+01 1.58 6.008295572e+01 6.008295572e+01 1.60 5.560037621e+01 5.560037621e+01 1.62 5.139758901e+01 5.139758901e+01 1.64 4.745841260e+01 4.745841260e+01 1.66 4.376755699e+01 4.376755699e+01 1.68 4.031057666e+01 4.031057666e+01 1.70 3.707382577e+01 3.707382577e+01 1.72 3.404441558e+01 3.404441558e+01 1.74 3.121017426e+01 3.121017426e+01 1.76 2.855960853e+01 2.855960853e+01 1.78 2.608186735e+01 2.608186735e+01 1.80 2.376670758e+01 2.376670758e+01 1.82 2.160446124e+01 2.160446124e+01 1.84 1.958600455e+01 1.958600455e+01 1.86 1.770272862e+01 1.770272862e+01 1.88 1.594651151e+01 1.594651151e+01 1.90 1.430969191e+01 1.430969191e+01 1.92 1.278504410e+01 1.278504410e+01 1.94 1.136575420e+01 1.136575420e+01 1.96 1.004539773e+01 1.004539773e+01 1.98 8.817918330e+00 8.817918330e+00 2.00 7.677607524e+00 7.677607524e+00 2.02 6.619085674e+00 6.619085674e+00 2.04 5.637283829e+00 5.637283829e+00 2.06 4.727426597e+00 4.727426597e+00 2.08 3.885015921e+00 3.885015921e+00 2.10 3.105815677e+00 3.105815677e+00 2.12 2.385837138e+00 2.385837138e+00 2.14 1.721325199e+00 1.721325199e+00 2.16 1.108745315e+00 1.108745315e+00 2.18 5.447711858e-01 5.447711858e-01 2.20 2.627305965e-02 2.627305965e-02 2.22 -4.496933196e-01 -4.496933196e-01 2.24 -8.858971472e-01 -8.858971472e-01 2.26 -1.284942466e+00 -1.284942466e+00 2.28 -1.649277510e+00 -1.649277510e+00 2.30 -1.981203544e+00 -1.981203544e+00 2.32 -2.282883241e+00 -2.282883241e+00 2.34 -2.556348575e+00 -2.556348575e+00 2.36 -2.803508299e+00 -2.803508299e+00 2.38 -3.026155018e+00 -3.026155018e+00 2.40 -3.225971854e+00 -3.225971854e+00 2.42 -3.404538763e+00 -3.404538763e+00 2.44 -3.563338495e+00 -3.563338495e+00 2.46 -3.703762222e+00 -3.703762222e+00 2.48 -3.827114861e+00 -3.827114861e+00 2.50 -3.934620100e+00 -3.934620100e+00 2.52 -4.027425135e+00 -4.027425135e+00 2.54 -4.106605158e+00 -4.106605158e+00 2.56 -4.173167580e+00 -4.173167580e+00 2.58 -4.228056026e+00 -4.228056026e+00 2.60 -4.272154101e+00 -4.272154101e+00 2.62 -4.306288949e+00 -4.306288949e+00 2.64 -4.331234599e+00 -4.331234599e+00 2.66 -4.347715144e+00 -4.347715144e+00 2.68 -4.356407711e+00 -4.356407711e+00 2.70 -4.357945287e+00 -4.357945287e+00 2.72 -4.352919370e+00 -4.352919370e+00 2.74 -4.341882473e+00 -4.341882473e+00 2.76 -4.325350485e+00 -4.325350485e+00 2.78 -4.303804892e+00 -4.303804892e+00 2.80 -4.277694877e+00 -4.277694877e+00 2.82 -4.247439294e+00 -4.247439294e+00 2.84 -4.213428528e+00 -4.213428528e+00 2.86 -4.176026249e+00 -4.176026249e+00 2.88 -4.135571062e+00 -4.135571062e+00 2.90 -4.092378064e+00 -4.092378064e+00 2.92 -4.046740304e+00 -4.046740304e+00 2.94 -3.998930165e+00 -3.998930165e+00 2.96 -3.949200657e+00 -3.949200657e+00 2.98 -3.897786641e+00 -3.897786641e+00 3.00 -3.844905973e+00 -3.844905973e+00 3.02 -3.790760589e+00 -3.790760589e+00 3.04 -3.735537522e+00 -3.735537522e+00 3.06 -3.679409849e+00 -3.679409849e+00 3.08 -3.622537577e+00 -3.622537577e+00 3.10 -3.565068530e+00 -3.565068530e+00 3.12 -3.507139108e+00 -3.507139108e+00 3.14 -3.448875039e+00 -3.448875039e+00 3.16 -3.390392080e+00 -3.390392080e+00 3.18 -3.331796677e+00 -3.331796677e+00 3.20 -3.273186580e+00 -3.273186580e+00 3.22 -3.214651427e+00 -3.214651427e+00 3.24 -3.156273281e+00 -3.156273281e+00 3.26 -3.098127148e+00 -3.098127148e+00 3.28 -3.040281453e+00 -3.040281453e+00 3.30 -2.982798490e+00 -2.982798490e+00 3.32 -2.925734840e+00 -2.925734840e+00 3.34 -2.869141774e+00 -2.869141774e+00 3.36 -2.813065614e+00 -2.813065614e+00 3.38 -2.757548088e+00 -2.757548088e+00 3.40 -2.702626648e+00 -2.702626648e+00 3.42 -2.648334782e+00 -2.648334782e+00 3.44 -2.594702291e+00 -2.594702291e+00 3.46 -2.541755563e+00 -2.541755563e+00 3.48 -2.489517816e+00 -2.489517816e+00 3.50 -2.438009337e+00 -2.438009337e+00 3.52 -2.387247696e+00 -2.387247696e+00 3.54 -2.337247953e+00 -2.337247953e+00 3.56 -2.288022849e+00 -2.288022849e+00 3.58 -2.239582978e+00 -2.239582978e+00 3.60 -2.191936964e+00 -2.191936964e+00 3.62 -2.145091604e+00 -2.145091604e+00 3.64 -2.099052023e+00 -2.099052023e+00 3.66 -2.053821802e+00 -2.053821802e+00 3.68 -2.009403109e+00 -2.009403109e+00 3.70 -1.965796812e+00 -1.965796812e+00 3.72 -1.923002589e+00 -1.923002589e+00 3.74 -1.881019033e+00 -1.881019033e+00 3.76 -1.839843740e+00 -1.839843740e+00 3.78 -1.799473406e+00 -1.799473406e+00 3.80 -1.759903896e+00 -1.759903896e+00 3.82 -1.721130334e+00 -1.721130334e+00 3.84 -1.683147159e+00 -1.683147159e+00 3.86 -1.645948202e+00 -1.645948202e+00 3.88 -1.609526737e+00 -1.609526737e+00 3.90 -1.573875544e+00 -1.573875544e+00 3.92 -1.538986955e+00 -1.538986955e+00 3.94 -1.504852902e+00 -1.504852902e+00 3.96 -1.471464965e+00 -1.471464965e+00 3.98 -1.438814406e+00 -1.438814406e+00 4.00 -1.406892211e+00 -1.406892211e+00 4.02 -1.375689122e+00 -1.375689122e+00 4.04 -1.345195666e+00 -1.345195666e+00 4.06 -1.315402185e+00 -1.315402185e+00 4.08 -1.286298862e+00 -1.286298862e+00 4.10 -1.257875745e+00 -1.257875745e+00 4.12 -1.230122763e+00 -1.230122763e+00 4.14 -1.203029753e+00 -1.203029753e+00 4.16 -1.176586469e+00 -1.176586469e+00 4.18 -1.150782602e+00 -1.150782602e+00 4.20 -1.125607793e+00 -1.125607793e+00 4.22 -1.101051640e+00 -1.101051640e+00 4.24 -1.077103715e+00 -1.077103715e+00 4.26 -1.053811687e+00 -1.053811687e+00 4.28 -1.032378610e+00 -1.032378610e+00 4.30 -1.014732377e+00 -1.014732377e+00 4.32 -9.937823292e-01 -9.937823292e-01 4.34 -9.722454584e-01 -9.722454584e-01 4.36 -9.538101672e-01 -9.538101672e-01 4.38 -9.358493778e-01 -9.358493778e-01 4.40 -9.183510329e-01 -9.183510329e-01 4.42 -9.013030136e-01 -9.013030136e-01 4.44 -8.846931435e-01 -8.846931435e-01 4.46 -8.685091925e-01 -8.685091925e-01 4.48 -8.527388822e-01 -8.527388822e-01 4.50 -8.373698914e-01 -8.373698914e-01 4.52 -8.223898632e-01 -8.223898632e-01 4.54 -8.077864134e-01 -8.077864134e-01 4.56 -7.935471404e-01 -7.935471404e-01 4.58 -7.796596364e-01 -7.796596364e-01 4.60 -7.661115007e-01 -7.661115007e-01 4.62 -7.528903547e-01 -7.528903547e-01 4.64 -7.399838590e-01 -7.399838590e-01 4.66 -7.273797325e-01 -7.273797325e-01 4.68 -7.150657735e-01 -7.150657735e-01 4.70 -7.030298834e-01 -7.030298834e-01 4.72 -6.912600918e-01 -6.912600918e-01 4.74 -6.797445841e-01 -6.797445841e-01 4.76 -6.684717311e-01 -6.684717311e-01 4.78 -6.574301194e-01 -6.574301194e-01 4.80 -6.466085842e-01 -6.466085842e-01 4.82 -6.359962427e-01 -6.359962427e-01 4.84 -6.255825283e-01 -6.255825283e-01 4.86 -6.153572252e-01 -6.153572252e-01 4.88 -6.053105026e-01 -6.053105026e-01 4.90 -5.954329484e-01 -5.954329484e-01 4.92 -5.851322562e-01 -5.851322562e-01 4.94 -5.666192026e-01 -5.666192026e-01 4.96 -5.117382377e-01 -5.117382377e-01 4.98 -3.359952276e-01 -3.359952276e-01 5.00 -4.370212137e-22 -4.370016324e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00