# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Lee-J-S-Ko-W-S-Grabowski-B--Nb-Ni-Ti # implementation = 2022--Lee-J-S--Nb-Ni-Ti--LAMMPS--ipr1 # composition = NbNi3 # 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 2026-08-31 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 4.684566483e+02 nan nan 0.92 4.369944843e+02 nan nan 0.94 4.075033268e+02 nan nan 0.96 3.798647789e+02 nan nan 0.98 3.539673234e+02 4.870287635e+02 nan 1.00 3.297059362e+02 4.566750289e+02 nan 1.02 3.069817211e+02 4.280811033e+02 4.339720646e+02 1.04 2.857015630e+02 4.011496400e+02 4.080662481e+02 1.06 2.657778014e+02 3.757884604e+02 3.835862998e+02 1.08 2.471279209e+02 3.519102922e+02 3.604578809e+02 1.10 2.296742584e+02 3.294325199e+02 3.386103449e+02 1.12 2.133437269e+02 3.082769473e+02 3.179765645e+02 1.14 1.980675542e+02 2.883695714e+02 2.984927655e+02 1.16 1.837810360e+02 2.696403670e+02 2.800983680e+02 1.18 1.704233027e+02 2.520230818e+02 2.627358343e+02 1.20 1.579370988e+02 2.354550417e+02 2.463505245e+02 1.22 1.462685753e+02 2.198769653e+02 2.308905570e+02 1.24 1.353670927e+02 2.052327879e+02 2.163066767e+02 1.26 1.251850358e+02 1.914694936e+02 2.025521284e+02 1.28 1.156776382e+02 1.785369561e+02 1.895825357e+02 1.30 1.068028173e+02 1.663877876e+02 1.773557862e+02 1.32 9.852101808e+01 1.549771947e+02 1.658319213e+02 1.34 9.079506585e+01 1.442628418e+02 1.549730307e+02 1.36 8.359002734e+01 1.342047216e+02 1.447431533e+02 1.38 7.687307961e+01 1.247650317e+02 1.351081804e+02 1.40 7.061338643e+01 1.159080575e+02 1.260357654e+02 1.42 6.478198167e+01 1.076000616e+02 1.174952369e+02 1.44 5.935165930e+01 9.980917794e+01 1.094575152e+02 1.46 5.429686976e+01 9.250531210e+01 1.018950342e+02 1.48 4.959362217e+01 8.566004633e+01 9.478166560e+01 1.50 4.521939217e+01 7.924654950e+01 8.809264727e+01 1.52 4.115303507e+01 7.323949186e+01 8.180451520e+01 1.54 3.737470402e+01 6.761496403e+01 7.589503826e+01 1.56 3.386577279e+01 6.235040022e+01 7.034315626e+01 1.58 3.060876319e+01 5.742450555e+01 6.512892110e+01 1.60 2.758727649e+01 5.281718700e+01 6.023344044e+01 1.62 2.478592899e+01 4.850948808e+01 5.563882437e+01 1.64 2.219029123e+01 4.448352692e+01 5.132813454e+01 1.66 1.978683074e+01 4.072243752e+01 4.728533567e+01 1.68 1.756285822e+01 3.721031420e+01 4.349524956e+01 1.70 1.550647674e+01 3.393215893e+01 3.994351130e+01 1.72 1.360653398e+01 3.087383141e+01 3.661652751e+01 1.74 1.185257729e+01 2.802200191e+01 3.350143683e+01 1.76 1.023481132e+01 2.536410650e+01 3.058607213e+01 1.78 8.744058197e+00 2.288830467e+01 2.785892471e+01 1.80 7.371720050e+00 2.058343937e+01 2.530911032e+01 1.82 6.109743688e+00 1.843899895e+01 2.292633667e+01 1.84 4.950587434e+00 1.644508131e+01 2.070087273e+01 1.86 3.887189887e+00 1.459235997e+01 1.862351953e+01 1.88 2.912940539e+00 1.287205183e+01 1.668558230e+01 1.90 2.021652150e+00 1.127588685e+01 1.487884415e+01 1.92 1.207534756e+00 9.796079242e+00 1.319554100e+01 1.94 4.651712310e-01 8.425300256e+00 1.162833773e+01 1.96 -2.105056965e-01 7.156652485e+00 1.017030564e+01 1.98 -8.242350417e-01 5.983645511e+00 8.814900985e+00 2.00 -1.380447886e+00 4.900172895e+00 7.555944527e+00 2.02 -1.883286457e+00 3.900490458e+00 6.387602290e+00 2.04 -2.336622085e+00 2.979195694e+00 5.304367142e+00 2.06 -2.744072065e+00 2.131208354e+00 4.301041389e+00 2.08 -3.109015500e+00 1.351752091e+00 3.372720268e+00 2.10 -3.434608200e+00 6.363370837e-01 2.514776225e+00 2.12 -3.723796666e+00 -1.925633830e-02 1.722844063e+00 2.14 -3.979331237e+00 -6.189931887e-01 9.928068299e-01 2.16 -4.203778432e+00 -1.166598469e+00 3.207824113e-01 2.18 -4.399532547e+00 -1.665570971e+00 -2.968891353e-01 2.20 -4.568826539e+00 -2.119196344e+00 -8.636576323e-01 2.22 -4.713742255e+00 -2.530559422e+00 -1.382774198e+00 2.24 -4.836220028e+00 -2.902555850e+00 -1.857302043e+00 2.26 -4.938067690e+00 -3.237903087e+00 -2.290126743e+00 2.28 -5.020969029e+00 -3.539150775e+00 -2.683965951e+00 2.30 -5.086491731e+00 -3.808690527e+00 -3.041378598e+00 2.32 -5.136094829e+00 -4.048765178e+00 -3.364773630e+00 2.34 -5.171135696e+00 -4.261477501e+00 -3.656418267e+00 2.36 -5.192876602e+00 -4.448798436e+00 -3.918445832e+00 2.38 -5.202490870e+00 -4.612574862e+00 -4.152863177e+00 2.40 -5.201068649e+00 -4.754536913e+00 -4.361557697e+00 2.42 -5.189622324e+00 -4.876304897e+00 -4.546303985e+00 2.44 -5.169091597e+00 -4.979395810e+00 -4.708770137e+00 2.46 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-5.223252948e+00 2.82 -3.905191897e+00 -4.827064324e+00 -5.174004842e+00 2.84 -3.822108416e+00 -4.760436288e+00 -5.120701233e+00 2.86 -3.739193815e+00 -4.691462574e+00 -5.063761391e+00 2.88 -3.656595612e+00 -4.620462827e+00 -5.003575853e+00 2.90 -3.574447134e+00 -4.547732718e+00 -4.940508142e+00 2.92 -3.492868552e+00 -4.473545484e+00 -4.874896408e+00 2.94 -3.411967850e+00 -4.398153382e+00 -4.807054963e+00 2.96 -3.331841731e+00 -4.321789044e+00 -4.737275734e+00 2.98 -3.252576462e+00 -4.244666761e+00 -4.665829632e+00 3.00 -3.174248658e+00 -4.166983686e+00 -4.592967847e+00 3.02 -3.096926022e+00 -4.088920962e+00 -4.518923062e+00 3.04 -3.020668023e+00 -4.010644781e+00 -4.443910607e+00 3.06 -2.945526544e+00 -3.932307383e+00 -4.368129537e+00 3.08 -2.871546468e+00 -3.854047992e+00 -4.291763654e+00 3.10 -2.798766241e+00 -3.775993691e+00 -4.214982472e+00 3.12 -2.727218382e+00 -3.698260245e+00 -4.137942116e+00 3.14 -2.656929968e+00 -3.620952880e+00 -4.060786182e+00 3.16 -2.587923080e+00 -3.544166999e+00 -3.983646537e+00 3.18 -2.520215221e+00 -3.467988871e+00 -3.906644075e+00 3.20 -2.453819701e+00 -3.392496264e+00 -3.829889432e+00 3.22 -2.388746000e+00 -3.317759041e+00 -3.753483655e+00 3.24 -2.325000100e+00 -3.243839725e+00 -3.677518833e+00 3.26 -2.262584798e+00 -3.170794020e+00 -3.602078689e+00 3.28 -2.201499994e+00 -3.098671305e+00 -3.527239140e+00 3.30 -2.141742958e+00 -3.027515094e+00 -3.453068820e+00 3.32 -2.083308580e+00 -2.957363464e+00 -3.379629575e+00 3.34 -2.026189600e+00 -2.888249464e+00 -3.306976928e+00 3.36 -1.970376818e+00 -2.820201488e+00 -3.235160509e+00 3.38 -1.915859297e+00 -2.753243631e+00 -3.164224471e+00 3.40 -1.862624542e+00 -2.687396016e+00 -3.094207869e+00 3.42 -1.810658672e+00 -2.622675105e+00 -3.025145026e+00 3.44 -1.759946573e+00 -2.559093989e+00 -2.957065867e+00 3.46 -1.710472043e+00 -2.496662653e+00 -2.889996240e+00 3.48 -1.662217929e+00 -2.435388233e+00 -2.823917152e+00 3.50 -1.615166243e+00 -2.375275244e+00 -2.757854574e+00 3.52 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-1.769558989e+00 3.88 -9.226713317e-01 -1.446749847e+00 -1.725119589e+00 3.90 -8.953625526e-01 -1.408308375e+00 -1.681666231e+00 3.92 -8.688242322e-01 -1.370802074e+00 -1.639185035e+00 3.94 -8.430371007e-01 -1.334213741e+00 -1.597661729e+00 3.96 -8.179821917e-01 -1.298526086e+00 -1.557081711e+00 3.98 -7.936408527e-01 -1.263721777e+00 -1.517430095e+00 4.00 -7.699947523e-01 -1.229783467e+00 -1.478691766e+00 4.02 -7.470343082e-01 -1.196693833e+00 -1.440851417e+00 4.04 -7.245762746e-01 -1.164435597e+00 -1.403893596e+00 4.06 -6.963482975e-01 -1.132991558e+00 -1.367802738e+00 4.08 -6.528070351e-01 -1.102344612e+00 -1.332563206e+00 4.10 -6.331297654e-01 -1.072477774e+00 -1.298159318e+00 4.12 -6.147279741e-01 -1.043374199e+00 -1.264575377e+00 4.14 -5.968584314e-01 -1.015017195e+00 -1.231795700e+00 4.16 -5.795065234e-01 -9.873902441e-01 -1.199804640e+00 4.18 -5.626579622e-01 -9.604770122e-01 -1.168586611e+00 4.20 -5.462987845e-01 -9.342613629e-01 -1.138126106e+00 4.22 -5.304153502e-01 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-4.287044619e-01 4.94 -1.041816071e-01 -3.575796881e-01 -4.115016356e-01 4.96 -8.742540557e-02 -3.131849347e-01 -3.712768812e-01 4.98 -4.877799820e-02 -1.948681649e-01 -2.466358703e-01 5.00 -7.336799217e-23 -2.970667680e-22 -2.846486805e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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