# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Ni # implementation = 2025--Sharifi-H--Cu-Ti-Ni--LAMMPS--ipr1 # composition = CuNiTi2 # 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 3.124846195e+02 3.124846195e+02 1.00 3.170035689e+02 3.170035689e+02 1.02 3.186574191e+02 3.186574191e+02 1.04 3.175983571e+02 3.175983571e+02 1.06 3.140618103e+02 3.140618103e+02 1.08 3.083315422e+02 3.083315422e+02 1.10 3.007139494e+02 3.007139494e+02 1.12 2.915195464e+02 2.915195464e+02 1.14 2.810499929e+02 2.810499929e+02 1.16 2.695893809e+02 2.695893809e+02 1.18 2.573987536e+02 2.573987536e+02 1.20 2.447130425e+02 2.447130425e+02 1.22 2.317397996e+02 2.317397996e+02 1.24 2.186592112e+02 2.186592112e+02 1.26 2.056250204e+02 2.056250204e+02 1.28 1.927660582e+02 1.927660582e+02 1.30 1.801881476e+02 1.801881476e+02 1.32 1.679762199e+02 1.679762199e+02 1.34 1.561965262e+02 1.561965262e+02 1.36 1.448988322e+02 1.448988322e+02 1.38 1.341185427e+02 1.341185427e+02 1.40 1.238787055e+02 1.238787055e+02 1.42 1.141918722e+02 1.141918722e+02 1.44 1.050618005e+02 1.050618005e+02 1.46 9.648498784e+01 9.648498784e+01 1.48 8.845204027e+01 8.845204027e+01 1.50 8.094887992e+01 8.094887992e+01 1.52 7.395779854e+01 7.395779854e+01 1.54 6.745836899e+01 6.745836899e+01 1.56 6.142822465e+01 6.142822465e+01 1.58 5.584371922e+01 5.584371922e+01 1.60 5.068047939e+01 5.068047939e+01 1.62 4.591386156e+01 4.591386156e+01 1.64 4.151932440e+01 4.151932440e+01 1.66 3.747272758e+01 3.747272758e+01 1.68 3.375056651e+01 3.375056651e+01 1.70 3.033015228e+01 3.033015228e+01 1.72 2.718974456e+01 2.718974456e+01 1.74 2.430864519e+01 2.430864519e+01 1.76 2.166725862e+01 2.166725862e+01 1.78 1.924712447e+01 1.924712447e+01 1.80 1.703092728e+01 1.703092728e+01 1.82 1.500249207e+01 1.500249207e+01 1.84 1.314677995e+01 1.314677995e+01 1.86 1.144984979e+01 1.144984979e+01 1.88 9.898797947e+00 9.898797947e+00 1.90 8.481708691e+00 8.481708691e+00 1.92 7.187594293e+00 7.187594293e+00 1.94 6.006335915e+00 6.006335915e+00 1.96 4.928627150e+00 4.928627150e+00 1.98 3.945919041e+00 3.945919041e+00 2.00 3.050364118e+00 3.050364118e+00 2.02 2.234757933e+00 2.234757933e+00 2.04 1.492482763e+00 1.492482763e+00 2.06 8.174590091e-01 8.174590091e-01 2.08 2.041034064e-01 2.041034064e-01 2.10 -3.527012430e-01 -3.527012430e-01 2.12 -8.576509314e-01 -8.576509314e-01 2.14 -1.315060122e+00 -1.315060122e+00 2.16 -1.728892298e+00 -1.728892298e+00 2.18 -2.102787971e+00 -2.102787971e+00 2.20 -2.440090543e+00 -2.440090543e+00 2.22 -2.743870096e+00 -2.743870096e+00 2.24 -3.016945269e+00 -3.016945269e+00 2.26 -3.261903459e+00 -3.261903459e+00 2.28 -3.481119385e+00 -3.481119385e+00 2.30 -3.676772189e+00 -3.676772189e+00 2.32 -3.850861206e+00 -3.850861206e+00 2.34 -4.005220458e+00 -4.005220458e+00 2.36 -4.141532017e+00 -4.141532017e+00 2.38 -4.261338318e+00 -4.261338318e+00 2.40 -4.366053470e+00 -4.366053470e+00 2.42 -4.456972853e+00 -4.456972853e+00 2.44 -4.535221397e+00 -4.535221397e+00 2.46 -4.601734611e+00 -4.601734611e+00 2.48 -4.657374784e+00 -4.657374784e+00 2.50 -4.702946337e+00 -4.702946337e+00 2.52 -4.739199700e+00 -4.739199700e+00 2.54 -4.766836003e+00 -4.766836003e+00 2.56 -4.786528849e+00 -4.786528849e+00 2.58 -4.798920817e+00 -4.798920817e+00 2.60 -4.804607959e+00 -4.804607959e+00 2.62 -4.804142605e+00 -4.804142605e+00 2.64 -4.798036563e+00 -4.798036563e+00 2.66 -4.786764077e+00 -4.786764077e+00 2.68 -4.770764561e+00 -4.770764561e+00 2.70 -4.750445158e+00 -4.750445158e+00 2.72 -4.726183092e+00 -4.726183092e+00 2.74 -4.698327864e+00 -4.698327864e+00 2.76 -4.667203279e+00 -4.667203279e+00 2.78 -4.633109328e+00 -4.633109328e+00 2.80 -4.596323922e+00 -4.596323922e+00 2.82 -4.557104504e+00 -4.557104504e+00 2.84 -4.515689528e+00 -4.515689528e+00 2.86 -4.472299834e+00 -4.472299834e+00 2.88 -4.427139917e+00 -4.427139917e+00 2.90 -4.380399097e+00 -4.380399097e+00 2.92 -4.332252615e+00 -4.332252615e+00 2.94 -4.282862645e+00 -4.282862645e+00 2.96 -4.232379233e+00 -4.232379233e+00 2.98 -4.180941177e+00 -4.180941177e+00 3.00 -4.128676841e+00 -4.128676841e+00 3.02 -4.075704914e+00 -4.075704914e+00 3.04 -4.022135116e+00 -4.022135116e+00 3.06 -3.968068849e+00 -3.968068849e+00 3.08 -3.913599807e+00 -3.913599807e+00 3.10 -3.858814532e+00 -3.858814532e+00 3.12 -3.803792942e+00 -3.803792942e+00 3.14 -3.748608805e+00 -3.748608805e+00 3.16 -3.693330196e+00 -3.693330196e+00 3.18 -3.638019903e+00 -3.638019903e+00 3.20 -3.582735815e+00 -3.582735815e+00 3.22 -3.527531276e+00 -3.527531276e+00 3.24 -3.472455412e+00 -3.472455412e+00 3.26 -3.417553439e+00 -3.417553439e+00 3.28 -3.362866937e+00 -3.362866937e+00 3.30 -3.308434116e+00 -3.308434116e+00 3.32 -3.254290054e+00 -3.254290054e+00 3.34 -3.200466930e+00 -3.200466930e+00 3.36 -3.146994234e+00 -3.146994234e+00 3.38 -3.093898981e+00 -3.093898981e+00 3.40 -3.041205912e+00 -3.041205912e+00 3.42 -2.988937695e+00 -2.988937695e+00 3.44 -2.937115131e+00 -2.937115131e+00 3.46 -2.885757356e+00 -2.885757356e+00 3.48 -2.834882048e+00 -2.834882048e+00 3.50 -2.784505636e+00 -2.784505636e+00 3.52 -2.734643506e+00 -2.734643506e+00 3.54 -2.685310207e+00 -2.685310207e+00 3.56 -2.636519655e+00 -2.636519655e+00 3.58 -2.588285318e+00 -2.588285318e+00 3.60 -2.540620400e+00 -2.540620400e+00 3.62 -2.493537997e+00 -2.493537997e+00 3.64 -2.447051232e+00 -2.447051232e+00 3.66 -2.401173359e+00 -2.401173359e+00 3.68 -2.355917825e+00 -2.355917825e+00 3.70 -2.311298285e+00 -2.311298285e+00 3.72 -2.267328563e+00 -2.267328563e+00 3.74 -2.224022543e+00 -2.224022543e+00 3.76 -2.181394001e+00 -2.181394001e+00 3.78 -2.139456365e+00 -2.139456365e+00 3.80 -2.098222413e+00 -2.098222413e+00 3.82 -2.057703929e+00 -2.057703929e+00 3.84 -2.017911325e+00 -2.017911325e+00 3.86 -1.978853261e+00 -1.978853261e+00 3.88 -1.940536299e+00 -1.940536299e+00 3.90 -1.902964609e+00 -1.902964609e+00 3.92 -1.866139777e+00 -1.866139777e+00 3.94 -1.830060716e+00 -1.830060716e+00 3.96 -1.794723712e+00 -1.794723712e+00 3.98 -1.760122593e+00 -1.760122593e+00 4.00 -1.726249018e+00 -1.726249018e+00 4.02 -1.693092862e+00 -1.693092862e+00 4.04 -1.660642659e+00 -1.660642659e+00 4.06 -1.628886075e+00 -1.628886075e+00 4.08 -1.597810367e+00 -1.597810367e+00 4.10 -1.567402799e+00 -1.567402799e+00 4.12 -1.537650977e+00 -1.537650977e+00 4.14 -1.508543097e+00 -1.508543097e+00 4.16 -1.480068085e+00 -1.480068085e+00 4.18 -1.452215641e+00 -1.452215641e+00 4.20 -1.424976176e+00 -1.424976176e+00 4.22 -1.398340688e+00 -1.398340688e+00 4.24 -1.372300561e+00 -1.372300561e+00 4.26 -1.346209070e+00 -1.346209070e+00 4.28 -1.306785273e+00 -1.306785273e+00 4.30 -1.214804654e+00 -1.214804654e+00 4.32 -1.047698645e+00 -1.047698645e+00 4.34 -9.781389133e-01 -9.781389133e-01 4.36 -9.557231782e-01 -9.557231782e-01 4.38 -9.337523775e-01 -9.337523775e-01 4.40 -9.122196972e-01 -9.122196972e-01 4.42 -8.911183848e-01 -8.911183848e-01 4.44 -8.704417363e-01 -8.704417363e-01 4.46 -8.501830901e-01 -8.501830901e-01 4.48 -8.303358253e-01 -8.303358253e-01 4.50 -8.108933627e-01 -8.108933627e-01 4.52 -7.918491668e-01 -7.918491668e-01 4.54 -7.731967475e-01 -7.731967475e-01 4.56 -7.549296631e-01 -7.549296631e-01 4.58 -7.370415223e-01 -7.370415223e-01 4.60 -7.195259864e-01 -7.195259864e-01 4.62 -7.023767711e-01 -7.023767711e-01 4.64 -6.855876488e-01 -6.855876488e-01 4.66 -6.691524498e-01 -6.691524498e-01 4.68 -6.530650642e-01 -6.530650642e-01 4.70 -6.373194430e-01 -6.373194430e-01 4.72 -6.219095995e-01 -6.219095995e-01 4.74 -6.068296107e-01 -6.068296107e-01 4.76 -5.920736180e-01 -5.920736180e-01 4.78 -5.776358280e-01 -5.776358280e-01 4.80 -5.635105140e-01 -5.635105140e-01 4.82 -5.496920161e-01 -5.496920161e-01 4.84 -5.361747419e-01 -5.361747419e-01 4.86 -5.229531677e-01 -5.229531677e-01 4.88 -5.100218380e-01 -5.100218380e-01 4.90 -4.973753666e-01 -4.973753666e-01 4.92 -4.839918216e-01 -4.839918216e-01 4.94 -4.570487962e-01 -4.570487962e-01 4.96 -3.827941449e-01 -3.827941449e-01 4.98 -2.137175164e-01 -2.137175164e-01 5.00 -2.290504575e-22 -2.290476738e-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 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