# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = NiTi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 6.274272130e+02 6.274272130e+02 nan nan 0.80 nan nan nan nan 5.709255893e+02 5.709255893e+02 nan nan 0.82 nan nan nan nan 5.204223127e+02 5.204223127e+02 nan nan 0.84 nan nan nan nan 4.751478677e+02 4.751478677e+02 nan nan 0.86 nan nan nan nan 4.344494526e+02 4.344494526e+02 nan nan 0.88 nan nan nan nan 3.977697086e+02 3.977697086e+02 nan nan 0.90 6.965496806e+02 6.965496806e+02 nan nan 3.632139719e+02 3.632139719e+02 nan nan 0.92 6.291552763e+02 6.291552763e+02 nan nan 3.298616393e+02 3.298616393e+02 nan nan 0.94 5.665859321e+02 5.665859321e+02 nan nan 2.982004156e+02 2.982004156e+02 nan nan 0.96 5.090084392e+02 5.090084392e+02 nan nan 2.685286545e+02 2.685286545e+02 nan nan 0.98 4.563978838e+02 4.563978838e+02 6.663669600e+02 6.663669600e+02 2.410046169e+02 2.410046169e+02 nan nan 1.00 4.085997282e+02 4.085997282e+02 5.986948072e+02 5.986948072e+02 2.156844858e+02 2.156844858e+02 6.346127350e+02 6.346127350e+02 1.02 3.653754761e+02 3.653754761e+02 5.367843728e+02 5.367843728e+02 1.925515457e+02 1.925515457e+02 5.732668366e+02 5.732668366e+02 1.04 3.264360507e+02 3.264360507e+02 4.805161812e+02 4.805161812e+02 1.715384959e+02 1.715384959e+02 5.168634824e+02 5.168634824e+02 1.06 2.914659066e+02 2.914659066e+02 4.296489367e+02 4.296489367e+02 1.525443714e+02 1.525443714e+02 4.651150562e+02 4.651150562e+02 1.08 2.601401908e+02 2.601401908e+02 3.838648203e+02 3.838648203e+02 1.354469228e+02 1.354469228e+02 4.179256044e+02 4.179256044e+02 1.10 2.321367279e+02 2.321367279e+02 3.428026894e+02 3.428026894e+02 1.201114223e+02 1.201114223e+02 3.751160703e+02 3.751160703e+02 1.12 2.071441358e+02 2.071441358e+02 3.060820396e+02 3.060820396e+02 1.063977279e+02 1.063977279e+02 3.364443986e+02 3.364443986e+02 1.14 1.848670880e+02 1.848670880e+02 2.733199754e+02 2.733199754e+02 9.416555884e+01 9.416555884e+01 3.016315362e+02 3.016315362e+02 1.16 1.650294798e+02 1.650294798e+02 2.441429074e+02 2.441429074e+02 8.327820100e+01 8.327820100e+01 2.703804487e+02 2.703804487e+02 1.18 1.473760390e+02 1.473760390e+02 2.181943021e+02 2.181943021e+02 7.360501532e+01 7.360501532e+01 2.423897843e+02 2.423897843e+02 1.20 1.316726201e+02 1.316726201e+02 1.951395098e+02 1.951395098e+02 6.502304217e+01 6.502304217e+01 2.173634612e+02 2.173634612e+02 1.22 1.177058623e+02 1.177058623e+02 1.746684443e+02 1.746684443e+02 5.741792708e+01 5.741792708e+01 1.950171617e+02 1.950171617e+02 1.24 1.052825714e+02 1.052825714e+02 1.564967200e+02 1.564967200e+02 5.068434848e+01 5.068434848e+01 1.750825117e+02 1.750825117e+02 1.26 9.422875468e+01 9.422875468e+01 1.403656935e+02 1.403656935e+02 4.472608221e+01 4.472608221e+01 1.573095375e+02 1.573095375e+02 1.28 8.438842705e+01 8.438842705e+01 1.260417508e+02 1.260417508e+02 3.945580826e+01 3.945580826e+01 1.414678580e+02 1.414678580e+02 1.30 7.562229724e+01 7.562229724e+01 1.133151033e+02 1.133151033e+02 3.479474379e+01 3.479474379e+01 1.273469749e+02 1.273469749e+02 1.32 6.780640101e+01 6.780640101e+01 1.019982739e+02 1.019982739e+02 3.067216001e+01 3.067216001e+01 1.147559193e+02 1.147559193e+02 1.34 6.083073787e+01 6.083073787e+01 9.192441753e+01 9.192441753e+01 2.702483157e+01 2.702483157e+01 1.035224688e+02 1.035224688e+02 1.36 5.459794811e+01 5.459794811e+01 8.294557687e+01 8.294557687e+01 2.379645348e+01 2.379645348e+01 9.349208664e+01 9.349208664e+01 1.38 4.902204984e+01 4.902204984e+01 7.493093984e+01 7.493093984e+01 2.093704783e+01 2.093704783e+01 8.452669478e+01 8.452669478e+01 1.40 4.402725538e+01 4.402725538e+01 6.776515237e+01 6.776515237e+01 1.840238124e+01 1.840238124e+01 7.650336864e+01 7.650336864e+01 1.42 3.954687324e+01 3.954687324e+01 6.134671653e+01 6.134671653e+01 1.615340412e+01 1.615340412e+01 6.931301354e+01 6.931301354e+01 1.44 3.552226331e+01 3.552226331e+01 5.558649135e+01 5.558649135e+01 1.415571316e+01 1.415571316e+01 6.285906308e+01 6.285906308e+01 1.46 3.190175804e+01 3.190175804e+01 5.040631121e+01 5.040631121e+01 1.237904077e+01 1.237904077e+01 5.705623252e+01 5.705623252e+01 1.48 2.863979254e+01 2.863979254e+01 4.573772186e+01 4.573772186e+01 1.079679562e+01 1.079679562e+01 5.182934205e+01 5.182934205e+01 1.50 2.569621408e+01 2.569621408e+01 4.152083464e+01 4.152083464e+01 9.385646964e+00 9.385646964e+00 4.711221257e+01 4.711221257e+01 1.52 2.303566357e+01 2.303566357e+01 3.770329633e+01 3.770329633e+01 8.125147672e+00 8.125147672e+00 4.284662771e+01 4.284662771e+01 1.54 2.062701896e+01 2.062701896e+01 3.423936622e+01 3.423936622e+01 6.997393367e+00 6.997393367e+00 3.898141256e+01 3.898141256e+01 1.56 1.844289785e+01 1.844289785e+01 3.108909468e+01 3.108909468e+01 5.986716737e+00 5.986716737e+00 3.547161532e+01 3.547161532e+01 1.58 1.645921445e+01 1.645921445e+01 2.821759567e+01 2.821759567e+01 5.079414785e+00 5.079414785e+00 3.227777150e+01 3.227777150e+01 1.60 1.465478518e+01 1.465478518e+01 2.559440334e+01 2.559440334e+01 4.263505842e+00 4.263505842e+00 2.936524434e+01 2.936524434e+01 1.62 1.301097959e+01 1.301097959e+01 2.319290642e+01 2.319290642e+01 3.528514680e+00 3.528514680e+00 2.670363795e+01 2.670363795e+01 1.64 1.151141097e+01 1.151141097e+01 2.098985188e+01 2.098985188e+01 2.865282766e+00 2.865282766e+00 2.426627629e+01 2.426627629e+01 1.66 1.014164272e+01 1.014164272e+01 1.896490996e+01 1.896490996e+01 2.265801060e+00 2.265801060e+00 2.202974217e+01 2.202974217e+01 1.68 8.888905928e+00 8.888905928e+00 1.710029479e+01 1.710029479e+01 1.723063503e+00 1.723063503e+00 1.997347132e+01 1.997347132e+01 1.70 7.741885775e+00 7.741885775e+00 1.538043343e+01 1.538043343e+01 1.230938572e+00 1.230938572e+00 1.807939520e+01 1.807939520e+01 1.72 6.690544509e+00 6.690544509e+00 1.379167765e+01 1.379167765e+01 7.840569942e-01 7.840569942e-01 1.633162614e+01 1.633162614e+01 1.74 5.725966680e+00 5.725966680e+00 1.232205357e+01 1.232205357e+01 3.777139417e-01 3.777139417e-01 1.471617645e+01 1.471617645e+01 1.76 4.840223536e+00 4.840223536e+00 1.096102729e+01 1.096102729e+01 7.783689738e-03 7.783689738e-03 1.322071623e+01 1.322071623e+01 1.78 4.026254582e+00 4.026254582e+00 9.699256120e+00 9.699256120e+00 -3.293545648e-01 -3.293545648e-01 1.183436543e+01 1.183436543e+01 1.80 3.277764195e+00 3.277764195e+00 8.528415313e+00 8.528415313e+00 -6.368811217e-01 -6.368811217e-01 1.054751258e+01 1.054751258e+01 1.82 2.589131199e+00 2.589131199e+00 7.441074980e+00 7.441074980e+00 -9.175918130e-01 -9.175918130e-01 9.351656920e+00 9.351656920e+00 1.84 1.955330023e+00 1.955330023e+00 6.430594036e+00 6.430594036e+00 -1.173946564e+00 -1.173946564e+00 8.239270952e+00 8.239270952e+00 1.86 1.371861823e+00 1.371861823e+00 5.491028079e+00 5.491028079e+00 -1.408111538e+00 -1.408111538e+00 7.203680939e+00 7.203680939e+00 1.88 8.346942481e-01 8.346942481e-01 4.617049245e+00 4.617049245e+00 -1.621995744e+00 -1.621995744e+00 6.238962781e+00 6.238962781e+00 1.90 3.402088389e-01 3.402088389e-01 3.803876560e+00 3.803876560e+00 -1.817282757e+00 -1.817282757e+00 5.339851496e+00 5.339851496e+00 1.92 -1.148450504e-01 -1.148450504e-01 3.047215169e+00 3.047215169e+00 -1.995458293e+00 -1.995458293e+00 4.501662314e+00 4.501662314e+00 1.94 -5.333906547e-01 -5.333906547e-01 2.343203233e+00 2.343203233e+00 -2.157834184e+00 -2.157834184e+00 3.720221567e+00 3.720221567e+00 1.96 -9.180592182e-01 -9.180592182e-01 1.688365495e+00 1.688365495e+00 -2.305569208e+00 -2.305569208e+00 2.991794400e+00 2.991794400e+00 1.98 -1.271221199e+00 -1.271221199e+00 1.079572444e+00 1.079572444e+00 -2.439687272e+00 -2.439687272e+00 2.313007014e+00 2.313007014e+00 2.00 -1.595013759e+00 -1.595013759e+00 5.140043455e-01 5.140043455e-01 -2.561093287e+00 -2.561093287e+00 1.680801334e+00 1.680801334e+00 2.02 -1.891365660e+00 -1.891365660e+00 -1.088402875e-02 -1.088402875e-02 -2.670587450e+00 -2.670587450e+00 1.092401515e+00 1.092401515e+00 2.04 -2.162038170e+00 -2.162038170e+00 -4.974284919e-01 -4.974284919e-01 -2.768890351e+00 -2.768890351e+00 5.452593528e-01 5.452593528e-01 2.06 -2.408678838e+00 -2.408678838e+00 -9.478304066e-01 -9.478304066e-01 -2.856676784e+00 -2.856676784e+00 3.698268553e-02 3.698268553e-02 2.08 -2.632837187e+00 -2.632837187e+00 -1.364175530e+00 -1.364175530e+00 -2.934584304e+00 -2.934584304e+00 -4.346853260e-01 -4.346853260e-01 2.10 -2.835970597e+00 -2.835970597e+00 -1.748439850e+00 -1.748439850e+00 -3.003215358e+00 -3.003215358e+00 -8.718737814e-01 -8.718737814e-01 2.12 -3.019449775e+00 -3.019449775e+00 -2.102495080e+00 -2.102495080e+00 -3.063139253e+00 -3.063139253e+00 -1.276591050e+00 -1.276591050e+00 2.14 -3.184563894e+00 -3.184563894e+00 -2.428113904e+00 -2.428113904e+00 -3.114894009e+00 -3.114894009e+00 -1.650731329e+00 -1.650731329e+00 2.16 -3.332525418e+00 -3.332525418e+00 -2.726974957e+00 -2.726974957e+00 -3.158988107e+00 -3.158988107e+00 -1.996080803e+00 -1.996080803e+00 2.18 -3.464474612e+00 -3.464474612e+00 -3.000667563e+00 -3.000667563e+00 -3.195902114e+00 -3.195902114e+00 -2.314323422e+00 -2.314323422e+00 2.20 -3.581483795e+00 -3.581483795e+00 -3.250696249e+00 -3.250696249e+00 -3.226090232e+00 -3.226090232e+00 -2.607046365e+00 -2.607046365e+00 2.22 -3.684561322e+00 -3.684561322e+00 -3.478485034e+00 -3.478485034e+00 -3.249981743e+00 -3.249981743e+00 -2.875745204e+00 -2.875745204e+00 2.24 -3.774655323e+00 -3.774655323e+00 -3.685381504e+00 -3.685381504e+00 -3.267982378e+00 -3.267982378e+00 -3.121829329e+00 -3.121829329e+00 2.26 -3.852657220e+00 -3.852657220e+00 -3.872660697e+00 -3.872660697e+00 -3.280475607e+00 -3.280475607e+00 -3.346630886e+00 -3.346630886e+00 2.28 -3.919405031e+00 -3.919405031e+00 -4.041528792e+00 -4.041528792e+00 -3.287823860e+00 -3.287823860e+00 -3.551412055e+00 -3.551412055e+00 2.30 -3.975686470e+00 -3.975686470e+00 -4.193126614e+00 -4.193126614e+00 -3.290369672e+00 -3.290369672e+00 -3.737368701e+00 -3.737368701e+00 2.32 -4.022241872e+00 -4.022241872e+00 -4.328532979e+00 -4.328532979e+00 -3.288436784e+00 -3.288436784e+00 -3.905633629e+00 -3.905633629e+00 2.34 -4.059766931e+00 -4.059766931e+00 -4.448767858e+00 -4.448767858e+00 -3.282331167e+00 -3.282331167e+00 -4.057279684e+00 -4.057279684e+00 2.36 -4.088915287e+00 -4.088915287e+00 -4.554795396e+00 -4.554795396e+00 -3.272342004e+00 -3.272342004e+00 -4.193322709e+00 -4.193322709e+00 2.38 -4.110300956e+00 -4.110300956e+00 -4.647526781e+00 -4.647526781e+00 -3.258742621e+00 -3.258742621e+00 -4.314724374e+00 -4.314724374e+00 2.40 -4.124500614e+00 -4.124500614e+00 -4.727822966e+00 -4.727822966e+00 -3.241791369e+00 -3.241791369e+00 -4.422394861e+00 -4.422394861e+00 2.42 -4.132055751e+00 -4.132055751e+00 -4.796497265e+00 -4.796497265e+00 -3.221732461e+00 -3.221732461e+00 -4.517195427e+00 -4.517195427e+00 2.44 -4.133474701e+00 -4.133474701e+00 -4.854317809e+00 -4.854317809e+00 -3.198796773e+00 -3.198796773e+00 -4.599940852e+00 -4.599940852e+00 2.46 -4.129234548e+00 -4.129234548e+00 -4.902009890e+00 -4.902009890e+00 -3.173202607e+00 -3.173202607e+00 -4.671401765e+00 -4.671401765e+00 2.48 -4.119782930e+00 -4.119782930e+00 -4.940258183e+00 -4.940258183e+00 -3.145156412e+00 -3.145156412e+00 -4.732306863e+00 -4.732306863e+00 2.50 -4.105539734e+00 -4.105539734e+00 -4.969708861e+00 -4.969708861e+00 -3.114853479e+00 -3.114853479e+00 -4.783345028e+00 -4.783345028e+00 2.52 -4.086898691e+00 -4.086898691e+00 -4.990971601e+00 -4.990971601e+00 -3.082478602e+00 -3.082478602e+00 -4.825167331e+00 -4.825167331e+00 2.54 -4.064228890e+00 -4.064228890e+00 -5.004621490e+00 -5.004621490e+00 -3.048206710e+00 -3.048206710e+00 -4.858388959e+00 -4.858388959e+00 2.56 -4.037876195e+00 -4.037876195e+00 -5.011200841e+00 -5.011200841e+00 -3.012203548e+00 -3.012203548e+00 -4.883591036e+00 -4.883591036e+00 2.58 -4.008164589e+00 -4.008164589e+00 -5.011220910e+00 -5.011220910e+00 -2.985877779e+00 -2.985877779e+00 -4.901322358e+00 -4.901322358e+00 2.60 -3.975397437e+00 -3.975397437e+00 -5.005163534e+00 -5.005163534e+00 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