# 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-Ti # implementation = 2017--Kim-Y-K--Ni-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 2022-05-24 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 1.249913017e+02 1.249913017e+02 nan nan 0.80 nan nan nan nan 1.167318265e+02 1.167318265e+02 nan nan 0.82 nan nan nan nan 1.089934925e+02 1.089934925e+02 nan nan 0.84 nan nan nan nan 1.017446074e+02 1.017446074e+02 nan nan 0.86 nan nan nan nan 9.495507904e+01 9.495507904e+01 nan nan 0.88 nan nan nan nan 8.859639888e+01 8.859639888e+01 nan nan 0.90 2.122742912e+02 2.122742912e+02 nan nan 8.264161188e+01 8.264161188e+01 nan nan 0.92 1.982450650e+02 1.982450650e+02 nan nan 7.706527698e+01 7.706527698e+01 nan nan 0.94 1.851041101e+02 1.851041101e+02 nan nan 7.184341992e+01 7.184341992e+01 nan nan 0.96 1.727951072e+02 1.727951072e+02 nan nan 6.695348032e+01 6.695348032e+01 nan nan 0.98 1.612653056e+02 1.612653056e+02 2.006338353e+02 2.006338353e+02 6.237425485e+01 6.237425485e+01 nan nan 1.00 1.504653057e+02 1.504653057e+02 1.890542709e+02 1.890542709e+02 5.808583767e+01 5.808583767e+01 1.933925261e+02 1.933925261e+02 1.02 1.403488523e+02 1.403488523e+02 1.780795576e+02 1.780795576e+02 5.406955944e+01 5.406955944e+01 1.825907310e+02 1.825907310e+02 1.04 1.308726397e+02 1.308726397e+02 1.676796474e+02 1.676796474e+02 5.030792566e+01 5.030792566e+01 1.723331489e+02 1.723331489e+02 1.06 1.219961280e+02 1.219961280e+02 1.578259382e+02 1.578259382e+02 4.678455518e+01 4.678455518e+01 1.625931304e+02 1.625931304e+02 1.08 1.136813697e+02 1.136813697e+02 1.484912054e+02 1.484912054e+02 4.348411949e+01 4.348411949e+01 1.533454406e+02 1.533454406e+02 1.10 1.058928456e+02 1.058928456e+02 1.396495374e+02 1.396495374e+02 4.039228328e+01 4.039228328e+01 1.445661641e+02 1.445661641e+02 1.12 9.859731191e+01 9.859731191e+01 1.312762738e+02 1.312762738e+02 3.749564654e+01 3.749564654e+01 1.362326169e+02 1.362326169e+02 1.14 9.176365475e+01 9.176365475e+01 1.233479466e+02 1.233479466e+02 3.478168860e+01 3.478168860e+01 1.283232667e+02 1.283232667e+02 1.16 8.536275452e+01 8.536275452e+01 1.158422236e+02 1.158422236e+02 3.223871435e+01 3.223871435e+01 1.208176589e+02 1.208176589e+02 1.18 7.936735801e+01 7.936735801e+01 1.087378553e+02 1.087378553e+02 2.985580262e+01 2.985580262e+01 1.136963498e+02 1.136963498e+02 1.20 7.375195841e+01 7.375195841e+01 1.020146233e+02 1.020146233e+02 2.762275697e+01 2.762275697e+01 1.069408454e+02 1.069408454e+02 1.22 6.849268281e+01 6.849268281e+01 9.565329190e+01 9.565329190e+01 2.553005887e+01 2.553005887e+01 1.005335451e+02 1.005335451e+02 1.24 6.356718660e+01 6.356718660e+01 8.963556128e+01 8.963556128e+01 2.356882335e+01 2.356882335e+01 9.445769121e+01 9.445769121e+01 1.26 5.895455457e+01 5.895455457e+01 8.394402340e+01 8.394402340e+01 2.173075697e+01 2.173075697e+01 8.869732131e+01 8.869732131e+01 1.28 5.463520819e+01 5.463520819e+01 7.856211955e+01 7.856211955e+01 2.000811827e+01 2.000811827e+01 8.323722584e+01 8.323722584e+01 1.30 5.059081889e+01 5.059081889e+01 7.347410005e+01 7.347410005e+01 1.839368049e+01 1.839368049e+01 7.806290822e+01 7.806290822e+01 1.32 4.680422671e+01 4.680422671e+01 6.866498576e+01 6.866498576e+01 1.688069652e+01 1.688069652e+01 7.316054827e+01 7.316054827e+01 1.34 4.325936435e+01 4.325936435e+01 6.412053148e+01 6.412053148e+01 1.546286609e+01 1.546286609e+01 6.851696830e+01 6.851696830e+01 1.36 3.994118597e+01 3.994118597e+01 5.982719090e+01 5.982719090e+01 1.413430500e+01 1.413430500e+01 6.411960153e+01 6.411960153e+01 1.38 3.683560075e+01 3.683560075e+01 5.577208331e+01 5.577208331e+01 1.288951634e+01 1.288951634e+01 5.995646269e+01 5.995646269e+01 1.40 3.392941064e+01 3.392941064e+01 5.194296179e+01 5.194296179e+01 1.172336370e+01 1.172336370e+01 5.601612043e+01 5.601612043e+01 1.42 3.121025227e+01 3.121025227e+01 4.832818293e+01 4.832818293e+01 1.063104605e+01 1.063104605e+01 5.228767145e+01 5.228767145e+01 1.44 2.866654260e+01 2.866654260e+01 4.491667794e+01 4.491667794e+01 9.608074430e+00 9.608074430e+00 4.876071617e+01 4.876071617e+01 1.46 2.628742819e+01 2.628742819e+01 4.169792509e+01 4.169792509e+01 8.650250224e+00 8.650250224e+00 4.542533573e+01 4.542533573e+01 1.48 2.406273778e+01 2.406273778e+01 3.866192353e+01 3.866192353e+01 7.753644948e+00 7.753644948e+00 4.227207023e+01 4.227207023e+01 1.50 2.198293800e+01 2.198293800e+01 3.579916818e+01 3.579916818e+01 6.914581451e+00 6.914581451e+00 3.929189812e+01 3.929189812e+01 1.52 2.003909202e+01 2.003909202e+01 3.310062598e+01 3.310062598e+01 6.129616482e+00 6.129616482e+00 3.647621662e+01 3.647621662e+01 1.54 1.822282094e+01 1.822282094e+01 3.055771312e+01 3.055771312e+01 5.395524479e+00 5.395524479e+00 3.381682308e+01 3.381682308e+01 1.56 1.652626770e+01 1.652626770e+01 2.816227337e+01 2.816227337e+01 4.709282538e+00 4.709282538e+00 3.130589723e+01 3.130589723e+01 1.58 1.494206343e+01 1.494206343e+01 2.590655750e+01 2.590655750e+01 4.068056473e+00 4.068056473e+00 2.893598423e+01 2.893598423e+01 1.60 1.346329602e+01 1.346329602e+01 2.378320356e+01 2.378320356e+01 3.469187885e+00 3.469187885e+00 2.669997853e+01 2.669997853e+01 1.62 1.208348077e+01 1.208348077e+01 2.178521817e+01 2.178521817e+01 2.910182175e+00 2.910182175e+00 2.459110841e+01 2.459110841e+01 1.64 1.079653298e+01 1.079653298e+01 1.990595865e+01 1.990595865e+01 2.388697437e+00 2.388697437e+00 2.260292119e+01 2.260292119e+01 1.66 9.596742375e+00 9.596742375e+00 1.813911605e+01 1.813911605e+01 1.902534160e+00 1.902534160e+00 2.072926912e+01 2.072926912e+01 1.68 8.478749206e+00 8.478749206e+00 1.647869889e+01 1.647869889e+01 1.449625686e+00 1.449625686e+00 1.896429583e+01 1.896429583e+01 1.70 7.437521978e+00 7.437521978e+00 1.491901776e+01 1.491901776e+01 1.028029372e+00 1.028029372e+00 1.730242340e+01 1.730242340e+01 1.72 6.468336598e+00 6.468336598e+00 1.345467059e+01 1.345467059e+01 6.359183852e-01 6.359183852e-01 1.573833993e+01 1.573833993e+01 1.74 5.566756945e+00 5.566756945e+00 1.208052866e+01 1.208052866e+01 2.715741165e-01 2.715741165e-01 1.426698765e+01 1.426698765e+01 1.76 4.728616698e+00 4.728616698e+00 1.079172324e+01 1.079172324e+01 -6.662087036e-02 -6.662087036e-02 1.288355157e+01 1.288355157e+01 1.78 3.950002375e+00 3.950002375e+00 9.583632887e+00 9.583632887e+00 -3.801893711e-01 -3.801893711e-01 1.158344853e+01 1.158344853e+01 1.80 3.227237486e+00 3.227237486e+00 8.451871347e+00 8.451871347e+00 -6.705655956e-01 -6.705655956e-01 1.036231680e+01 1.036231680e+01 1.82 2.556867723e+00 2.556867723e+00 7.392276007e+00 7.392276007e+00 -9.391007981e-01 -9.391007981e-01 9.216006011e+00 9.216006011e+00 1.84 1.935647127e+00 1.935647127e+00 6.400896932e+00 6.400896932e+00 -1.187068496e+00 -1.187068496e+00 8.140567608e+00 8.140567608e+00 1.86 1.360525156e+00 1.360525156e+00 5.473986413e+00 5.473986413e+00 -1.415669317e+00 -1.415669317e+00 7.132245654e+00 7.132245654e+00 1.88 8.286345957e-01 8.286345957e-01 4.607988998e+00 4.607988998e+00 -1.626035513e+00 -1.626035513e+00 6.187468025e+00 6.187468025e+00 1.90 3.372802570e-01 3.372802570e-01 3.799532026e+00 3.799532026e+00 -1.819235146e+00 -1.819235146e+00 5.302837998e+00 5.302837998e+00 1.92 -1.160715893e-01 -1.160715893e-01 3.045416597e+00 3.045416597e+00 -1.996275986e+00 -1.996275986e+00 4.475126177e+00 4.475126177e+00 1.94 -5.338031047e-01 -5.338031047e-01 2.342608982e+00 2.342608982e+00 -2.158109152e+00 -2.158109152e+00 3.701262774e+00 3.701262774e+00 1.96 -9.181541251e-01 -9.181541251e-01 1.688232448e+00 1.688232448e+00 -2.305632479e+00 -2.305632479e+00 2.978330218e+00 2.978330218e+00 1.98 -1.271230819e+00 -1.271230819e+00 1.079559467e+00 1.079559467e+00 -2.439693686e+00 -2.439693686e+00 2.303556089e+00 2.303556089e+00 2.00 -1.595013792e+00 -1.595013792e+00 5.140043038e-01 5.140043038e-01 -2.561093309e+00 -2.561093309e+00 1.674306344e+00 1.674306344e+00 2.02 -1.891365662e+00 -1.891365662e+00 -1.088402875e-02 -1.088402875e-02 -2.670587452e+00 -2.670587452e+00 1.088078847e+00 1.088078847e+00 2.04 -2.162038172e+00 -2.162038172e+00 -4.974284919e-01 -4.974284919e-01 -2.768890352e+00 -2.768890352e+00 5.424971793e-01 5.424971793e-01 2.06 -2.408678840e+00 -2.408678840e+00 -9.478304066e-01 -9.478304066e-01 -2.856676785e+00 -2.856676785e+00 3.530471619e-02 3.530471619e-02 2.08 -2.632837189e+00 -2.632837189e+00 -1.364175530e+00 -1.364175530e+00 -2.934584306e+00 -2.934584306e+00 -4.356410257e-01 -4.356410257e-01 2.10 -2.835970598e+00 -2.835970598e+00 -1.748439850e+00 -1.748439850e+00 -3.003215359e+00 -3.003215359e+00 -8.723738082e-01 -8.723738082e-01 2.12 -3.019449776e+00 -3.019449776e+00 -2.102495080e+00 -2.102495080e+00 -3.063139254e+00 -3.063139254e+00 -1.276823836e+00 -1.276823836e+00 2.14 -3.184563895e+00 -3.184563895e+00 -2.428113904e+00 -2.428113904e+00 -3.114894010e+00 -3.114894010e+00 -1.650822698e+00 -1.650822698e+00 2.16 -3.332525419e+00 -3.332525419e+00 -2.726974957e+00 -2.726974957e+00 -3.158988108e+00 -3.158988108e+00 -1.996108089e+00 -1.996108089e+00 2.18 -3.464474613e+00 -3.464474613e+00 -3.000667563e+00 -3.000667563e+00 -3.195902115e+00 -3.195902115e+00 -2.314328314e+00 -2.314328314e+00 2.20 -3.581483796e+00 -3.581483796e+00 -3.250696249e+00 -3.250696249e+00 -3.226090232e+00 -3.226090232e+00 -2.607046600e+00 -2.607046600e+00 2.22 -3.684561323e+00 -3.684561323e+00 -3.478485034e+00 -3.478485034e+00 -3.249981743e+00 -3.249981743e+00 -2.875745203e+00 -2.875745203e+00 2.24 -3.774655324e+00 -3.774655324e+00 -3.685381504e+00 -3.685381504e+00 -3.267982378e+00 -3.267982378e+00 -3.121829328e+00 -3.121829328e+00 2.26 -3.852657221e+00 -3.852657221e+00 -3.872660697e+00 -3.872660697e+00 -3.280475608e+00 -3.280475608e+00 -3.346630885e+00 -3.346630885e+00 2.28 -3.919405032e+00 -3.919405032e+00 -4.041528792e+00 -4.041528792e+00 -3.287823860e+00 -3.287823860e+00 -3.551412054e+00 -3.551412054e+00 2.30 -3.975686471e+00 -3.975686471e+00 -4.193126614e+00 -4.193126614e+00 -3.290369673e+00 -3.290369673e+00 -3.737368700e+00 -3.737368700e+00 2.32 -4.022241872e+00 -4.022241872e+00 -4.328532979e+00 -4.328532979e+00 -3.288436785e+00 -3.288436785e+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 -4.057279683e+00 -4.057279683e+00 2.36 -4.088915287e+00 -4.088915287e+00 -4.554795396e+00 -4.554795396e+00 -3.272342004e+00 -3.272342004e+00 -4.193322708e+00 -4.193322708e+00 2.38 -4.110300956e+00 -4.110300956e+00 -4.647526781e+00 -4.647526781e+00 -3.258742622e+00 -3.258742622e+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 -4.422394860e+00 -4.422394860e+00 2.42 -4.132055751e+00 -4.132055751e+00 -4.796497265e+00 -4.796497265e+00 -3.221732461e+00 -3.221732461e+00 -4.517195426e+00 -4.517195426e+00 2.44 -4.133474700e+00 -4.133474700e+00 -4.854317809e+00 -4.854317809e+00 -3.198796773e+00 -3.198796773e+00 -4.599940851e+00 -4.599940851e+00 2.46 -4.129234547e+00 -4.129234547e+00 -4.902009890e+00 -4.902009890e+00 -3.173202607e+00 -3.173202607e+00 -4.671401764e+00 -4.671401764e+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 -4.783345027e+00 -4.783345027e+00 2.52 -4.086898691e+00 -4.086898691e+00 -4.990971601e+00 -4.990971601e+00 -3.082478602e+00 -3.082478602e+00 -4.825167330e+00 -4.825167330e+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 -4.008164588e+00 -4.008164588e+00 -5.011220910e+00 -5.011220910e+00 -2.985877779e+00 -2.985877779e+00 -4.901322357e+00 -4.901322357e+00 2.60 -3.975397437e+00 -3.975397437e+00 -5.005163534e+00 -5.005163534e+00 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