# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Ni # implementation = 2025--Sharifi-H--Cr-Ti-Ni--LAMMPS--ipr1 # composition = Cr2NiTi # 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 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 3.750570468e+02 3.750570468e+02 1.00 3.527894223e+02 3.527894223e+02 1.02 3.315565822e+02 3.315565822e+02 1.04 3.124082873e+02 3.124082873e+02 1.06 2.949750130e+02 2.949750130e+02 1.08 2.787948306e+02 2.787948306e+02 1.10 2.635513725e+02 2.635513725e+02 1.12 2.490349485e+02 2.490349485e+02 1.14 2.351125108e+02 2.351125108e+02 1.16 2.217046744e+02 2.217046744e+02 1.18 2.089131881e+02 2.089131881e+02 1.20 1.968038204e+02 1.968038204e+02 1.22 1.852460011e+02 1.852460011e+02 1.24 1.741561705e+02 1.741561705e+02 1.26 1.634849441e+02 1.634849441e+02 1.28 1.532064539e+02 1.532064539e+02 1.30 1.433103130e+02 1.433103130e+02 1.32 1.337956435e+02 1.337956435e+02 1.34 1.246667290e+02 1.246667290e+02 1.36 1.159299266e+02 1.159299266e+02 1.38 1.075915437e+02 1.075915437e+02 1.40 9.965645401e+01 9.965645401e+01 1.42 9.212726663e+01 9.212726663e+01 1.44 8.500390500e+01 8.500390500e+01 1.46 7.828347355e+01 7.828347355e+01 1.48 7.196032988e+01 7.196032988e+01 1.50 6.602629433e+01 6.602629433e+01 1.52 6.047094379e+01 6.047094379e+01 1.54 5.528195068e+01 5.528195068e+01 1.56 5.044543475e+01 5.044543475e+01 1.58 4.594631671e+01 4.594631671e+01 1.60 4.176865502e+01 4.176865502e+01 1.62 3.789595249e+01 3.789595249e+01 1.64 3.431142932e+01 3.431142932e+01 1.66 3.099825407e+01 3.099825407e+01 1.68 2.793974166e+01 2.793974166e+01 1.70 2.511952077e+01 2.511952077e+01 1.72 2.252167118e+01 2.252167118e+01 1.74 2.013083348e+01 2.013083348e+01 1.76 1.793229348e+01 1.793229348e+01 1.78 1.591204331e+01 1.591204331e+01 1.80 1.405682413e+01 1.405682413e+01 1.82 1.235415478e+01 1.235415478e+01 1.84 1.079233626e+01 1.079233626e+01 1.86 9.360442980e+00 9.360442980e+00 1.88 8.048310890e+00 8.048310890e+00 1.90 6.846519330e+00 6.846519330e+00 1.92 5.746364959e+00 5.746364959e+00 1.94 4.739829274e+00 4.739829274e+00 1.96 3.819544945e+00 3.819544945e+00 1.98 2.978759726e+00 2.978759726e+00 2.00 2.211285718e+00 2.211285718e+00 2.02 1.511428650e+00 1.511428650e+00 2.04 8.739432741e-01 8.739432741e-01 2.06 2.939924296e-01 2.939924296e-01 2.08 -2.328836741e-01 -2.328836741e-01 2.10 -7.107323967e-01 -7.107323967e-01 2.12 -1.143205421e+00 -1.143205421e+00 2.14 -1.533633041e+00 -1.533633041e+00 2.16 -1.885119723e+00 -1.885119723e+00 2.18 -2.200562616e+00 -2.200562616e+00 2.20 -2.482666243e+00 -2.482666243e+00 2.22 -2.733952939e+00 -2.733952939e+00 2.24 -2.956773887e+00 -2.956773887e+00 2.26 -3.153320117e+00 -3.153320117e+00 2.28 -3.325632798e+00 -3.325632798e+00 2.30 -3.475612900e+00 -3.475612900e+00 2.32 -3.605030241e+00 -3.605030241e+00 2.34 -3.715531971e+00 -3.715531971e+00 2.36 -3.808650525e+00 -3.808650525e+00 2.38 -3.885816862e+00 -3.885816862e+00 2.40 -3.948554736e+00 -3.948554736e+00 2.42 -3.998478542e+00 -3.998478542e+00 2.44 -4.037038682e+00 -4.037038682e+00 2.46 -4.065523706e+00 -4.065523706e+00 2.48 -4.085077600e+00 -4.085077600e+00 2.50 -4.096715287e+00 -4.096715287e+00 2.52 -4.101336539e+00 -4.101336539e+00 2.54 -4.099736464e+00 -4.099736464e+00 2.56 -4.092596710e+00 -4.092596710e+00 2.58 -4.080508117e+00 -4.080508117e+00 2.60 -4.063995290e+00 -4.063995290e+00 2.62 -4.043524117e+00 -4.043524117e+00 2.64 -4.019508250e+00 -4.019508250e+00 2.66 -3.992314899e+00 -3.992314899e+00 2.68 -3.962270012e+00 -3.962270012e+00 2.70 -3.929662899e+00 -3.929662899e+00 2.72 -3.894750363e+00 -3.894750363e+00 2.74 -3.857760373e+00 -3.857760373e+00 2.76 -3.818895316e+00 -3.818895316e+00 2.78 -3.778334874e+00 -3.778334874e+00 2.80 -3.736238538e+00 -3.736238538e+00 2.82 -3.692747793e+00 -3.692747793e+00 2.84 -3.647988023e+00 -3.647988023e+00 2.86 -3.602070147e+00 -3.602070147e+00 2.88 -3.555092041e+00 -3.555092041e+00 2.90 -3.507139781e+00 -3.507139781e+00 2.92 -3.458288735e+00 -3.458288735e+00 2.94 -3.408604544e+00 -3.408604544e+00 2.96 -3.358144007e+00 -3.358144007e+00 2.98 -3.306955905e+00 -3.306955905e+00 3.00 -3.255081760e+00 -3.255081760e+00 3.02 -3.202539650e+00 -3.202539650e+00 3.04 -3.149135185e+00 -3.149135185e+00 3.06 -3.094770329e+00 -3.094770329e+00 3.08 -3.040406463e+00 -3.040406463e+00 3.10 -2.985492921e+00 -2.985492921e+00 3.12 -2.930030779e+00 -2.930030779e+00 3.14 -2.874031534e+00 -2.874031534e+00 3.16 -2.817505890e+00 -2.817505890e+00 3.18 -2.760464936e+00 -2.760464936e+00 3.20 -2.702921460e+00 -2.702921460e+00 3.22 -2.644891404e+00 -2.644891404e+00 3.24 -2.586395441e+00 -2.586395441e+00 3.26 -2.527460649e+00 -2.527460649e+00 3.28 -2.468122225e+00 -2.468122225e+00 3.30 -2.408425159e+00 -2.408425159e+00 3.32 -2.348425773e+00 -2.348425773e+00 3.34 -2.288192989e+00 -2.288192989e+00 3.36 -2.227809191e+00 -2.227809191e+00 3.38 -2.167370510e+00 -2.167370510e+00 3.40 -2.106986399e+00 -2.106986399e+00 3.42 -2.046778346e+00 -2.046778346e+00 3.44 -1.986877689e+00 -1.986877689e+00 3.46 -1.927422515e+00 -1.927422515e+00 3.48 -1.868553781e+00 -1.868553781e+00 3.50 -1.810410878e+00 -1.810410878e+00 3.52 -1.753126964e+00 -1.753126964e+00 3.54 -1.696824479e+00 -1.696824479e+00 3.56 -1.641611266e+00 -1.641611266e+00 3.58 -1.587577671e+00 -1.587577671e+00 3.60 -1.534794928e+00 -1.534794928e+00 3.62 -1.483314968e+00 -1.483314968e+00 3.64 -1.433171627e+00 -1.433171627e+00 3.66 -1.384383076e+00 -1.384383076e+00 3.68 -1.336955159e+00 -1.336955159e+00 3.70 -1.290885212e+00 -1.290885212e+00 3.72 -1.246165927e+00 -1.246165927e+00 3.74 -1.202788828e+00 -1.202788828e+00 3.76 -1.160746990e+00 -1.160746990e+00 3.78 -1.120036750e+00 -1.120036750e+00 3.80 -1.080658278e+00 -1.080658278e+00 3.82 -1.042615017e+00 -1.042615017e+00 3.84 -1.005912142e+00 -1.005912142e+00 3.86 -9.705542787e-01 -9.705542787e-01 3.88 -9.365428315e-01 -9.365428315e-01 3.90 -9.038732660e-01 -9.038732660e-01 3.92 -8.725327205e-01 -8.725327205e-01 3.94 -8.424982321e-01 -8.424982321e-01 3.96 -8.137358003e-01 -8.137358003e-01 3.98 -7.862003846e-01 -7.862003846e-01 4.00 -7.598368204e-01 -7.598368204e-01 4.02 -7.345815398e-01 -7.345815398e-01 4.04 -7.103648890e-01 -7.103648890e-01 4.06 -6.871137970e-01 -6.871137970e-01 4.08 -6.647545277e-01 -6.647545277e-01 4.10 -6.432152673e-01 -6.432152673e-01 4.12 -6.224283451e-01 -6.224283451e-01 4.14 -6.023319403e-01 -6.023319403e-01 4.16 -5.828712049e-01 -5.828712049e-01 4.18 -5.639987914e-01 -5.639987914e-01 4.20 -5.456748389e-01 -5.456748389e-01 4.22 -5.278665149e-01 -5.278665149e-01 4.24 -5.105472350e-01 -5.105472350e-01 4.26 -4.935581290e-01 -4.935581290e-01 4.28 -4.740885928e-01 -4.740885928e-01 4.30 -4.432323434e-01 -4.432323434e-01 4.32 -3.897307283e-01 -3.897307283e-01 4.34 -3.608421742e-01 -3.608421742e-01 4.36 -3.482196908e-01 -3.482196908e-01 4.38 -3.359386586e-01 -3.359386586e-01 4.40 -3.239926710e-01 -3.239926710e-01 4.42 -3.123755214e-01 -3.123755214e-01 4.44 -3.010810999e-01 -3.010810999e-01 4.46 -2.901033393e-01 -2.901033393e-01 4.48 -2.794361891e-01 -2.794361891e-01 4.50 -2.690736068e-01 -2.690736068e-01 4.52 -2.590095576e-01 -2.590095576e-01 4.54 -2.492380172e-01 -2.492380172e-01 4.56 -2.397529772e-01 -2.397529772e-01 4.58 -2.305484501e-01 -2.305484501e-01 4.60 -2.216184744e-01 -2.216184744e-01 4.62 -2.129571204e-01 -2.129571204e-01 4.64 -2.045584944e-01 -2.045584944e-01 4.66 -1.964167436e-01 -1.964167436e-01 4.68 -1.885260604e-01 -1.885260604e-01 4.70 -1.808806864e-01 -1.808806864e-01 4.72 -1.734749165e-01 -1.734749165e-01 4.74 -1.663031019e-01 -1.663031019e-01 4.76 -1.593596540e-01 -1.593596540e-01 4.78 -1.526390472e-01 -1.526390472e-01 4.80 -1.461358217e-01 -1.461358217e-01 4.82 -1.398445861e-01 -1.398445861e-01 4.84 -1.337600201e-01 -1.337600201e-01 4.86 -1.278768763e-01 -1.278768763e-01 4.88 -1.221899823e-01 -1.221899823e-01 4.90 -1.166942426e-01 -1.166942426e-01 4.92 -1.110411136e-01 -1.110411136e-01 4.94 -1.010708089e-01 -1.010708089e-01 4.96 -7.750058464e-02 -7.750058464e-02 4.98 -3.489707852e-02 -3.489707852e-02 5.00 -3.900917961e-24 -3.907998409e-24 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