# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--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 1.289632302e+02 1.289632302e+02 nan nan 0.80 nan nan nan nan 1.216251240e+02 1.216251240e+02 nan nan 0.82 nan nan nan nan 1.146848368e+02 1.146848368e+02 nan nan 0.84 nan nan nan nan 1.081197575e+02 1.081197575e+02 nan nan 0.86 nan nan nan nan 1.019087238e+02 1.019087238e+02 nan nan 0.88 nan nan nan nan 9.603191538e+01 9.603191538e+01 nan nan 0.90 1.861453264e+02 1.861453264e+02 nan nan 9.047075590e+01 9.047075590e+01 nan nan 0.92 1.750703635e+02 1.750703635e+02 nan nan 8.520782282e+01 8.520782282e+01 nan nan 0.94 1.646097749e+02 1.646097749e+02 nan nan 8.022676460e+01 8.022676460e+01 nan nan 0.96 1.547295422e+02 1.547295422e+02 nan nan 7.551222444e+01 7.551222444e+01 nan nan 0.98 1.453976094e+02 1.453976094e+02 2.247401939e+02 2.247401939e+02 7.104977016e+01 7.104977016e+01 nan nan 1.00 1.365837619e+02 1.365837619e+02 2.118995661e+02 2.118995661e+02 6.682582967e+01 6.682582967e+01 2.202246447e+02 2.202246447e+02 1.02 1.282595135e+02 1.282595135e+02 1.997272573e+02 1.997272573e+02 6.282763150e+01 6.282763150e+01 2.079390658e+02 2.079390658e+02 1.04 1.203980009e+02 1.203980009e+02 1.881901012e+02 1.881901012e+02 5.904315008e+01 5.904315008e+01 1.962700497e+02 1.962700497e+02 1.06 1.129738851e+02 1.129738851e+02 1.772565281e+02 1.772565281e+02 5.546105526e+01 5.546105526e+01 1.851886931e+02 1.851886931e+02 1.08 1.059632592e+02 1.059632592e+02 1.668964891e+02 1.668964891e+02 5.207066572e+01 5.207066572e+01 1.746673641e+02 1.746673641e+02 1.10 9.934356228e+01 9.934356228e+01 1.570813852e+02 1.570813852e+02 4.886190610e+01 4.886190610e+01 1.646796499e+02 1.646796499e+02 1.12 9.309349846e+01 9.309349846e+01 1.477839984e+02 1.477839984e+02 4.582526724e+01 4.582526724e+01 1.552003074e+02 1.552003074e+02 1.14 8.719296185e+01 8.719296185e+01 1.389784272e+02 1.389784272e+02 4.295176962e+01 4.295176962e+01 1.462052146e+02 1.462052146e+02 1.16 8.162296576e+01 8.162296576e+01 1.306400237e+02 1.306400237e+02 4.023292945e+01 4.023292945e+01 1.376713253e+02 1.376713253e+02 1.18 7.636557666e+01 7.636557666e+01 1.227453351e+02 1.227453351e+02 3.766072733e+01 3.766072733e+01 1.295766233e+02 1.295766233e+02 1.20 7.140385228e+01 7.140385228e+01 1.152720466e+02 1.152720466e+02 3.522757924e+01 3.522757924e+01 1.219000807e+02 1.219000807e+02 1.22 6.672178368e+01 6.672178368e+01 1.081989280e+02 1.081989280e+02 3.292630965e+01 3.292630965e+01 1.146216158e+02 1.146216158e+02 1.24 6.230424095e+01 6.230424095e+01 1.015057817e+02 1.015057817e+02 3.075012662e+01 3.075012662e+01 1.077220538e+02 1.077220538e+02 1.26 5.813692228e+01 5.813692228e+01 9.517339434e+01 9.517339434e+01 2.869259861e+01 2.869259861e+01 1.011830884e+02 1.011830884e+02 1.28 5.420630625e+01 5.420630625e+01 8.918348975e+01 8.918348975e+01 2.674763307e+01 2.674763307e+01 9.498724524e+01 9.498724524e+01 1.30 5.049960709e+01 5.049960709e+01 8.351868436e+01 8.351868436e+01 2.490945641e+01 2.490945641e+01 8.911784639e+01 8.911784639e+01 1.32 4.700473269e+01 4.700473269e+01 7.816244484e+01 7.816244484e+01 2.317259546e+01 2.317259546e+01 8.355897652e+01 8.355897652e+01 1.34 4.371024513e+01 4.371024513e+01 7.309904755e+01 7.309904755e+01 2.153186015e+01 2.153186015e+01 7.829545023e+01 7.829545023e+01 1.36 4.060532377e+01 4.060532377e+01 6.831353995e+01 6.831353995e+01 1.998232743e+01 1.998232743e+01 7.331278069e+01 7.331278069e+01 1.38 3.767973046e+01 3.767973046e+01 6.379170377e+01 6.379170377e+01 1.851932619e+01 1.851932619e+01 6.859714953e+01 6.859714953e+01 1.40 3.492377689e+01 3.492377689e+01 5.952001991e+01 5.952001991e+01 1.713842325e+01 1.713842325e+01 6.413537791e+01 6.413537791e+01 1.42 3.232829393e+01 3.232829393e+01 5.548563506e+01 5.548563506e+01 1.583541022e+01 1.583541022e+01 5.991489872e+01 5.991489872e+01 1.44 2.988460277e+01 2.988460277e+01 5.167632972e+01 5.167632972e+01 1.460629129e+01 1.460629129e+01 5.592372998e+01 5.592372998e+01 1.46 2.758448784e+01 2.758448784e+01 4.808048791e+01 4.808048791e+01 1.344727168e+01 1.344727168e+01 5.215044919e+01 5.215044919e+01 1.48 2.542017124e+01 2.542017124e+01 4.468706813e+01 4.468706813e+01 1.235474692e+01 1.235474692e+01 4.858416879e+01 4.858416879e+01 1.50 2.338428878e+01 2.338428878e+01 4.148557578e+01 4.148557578e+01 1.132529277e+01 1.132529277e+01 4.521451262e+01 4.521451262e+01 1.52 2.146986734e+01 2.146986734e+01 3.846603687e+01 3.846603687e+01 1.035565571e+01 1.035565571e+01 4.203159329e+01 4.203159329e+01 1.54 1.967030360e+01 1.967030360e+01 3.561897294e+01 3.561897294e+01 9.442744100e+00 9.442744100e+00 3.902599053e+01 3.902599053e+01 1.56 1.797934399e+01 1.797934399e+01 3.293537713e+01 3.293537713e+01 8.583619764e+00 8.583619764e+00 3.618873040e+01 3.618873040e+01 1.58 1.639106579e+01 1.639106579e+01 3.040669150e+01 3.040669150e+01 7.775490159e+00 7.775490159e+00 3.351126538e+01 3.351126538e+01 1.60 1.489985933e+01 1.489985933e+01 2.802478524e+01 2.802478524e+01 7.015700943e+00 7.015700943e+00 3.098545525e+01 3.098545525e+01 1.62 1.350041116e+01 1.350041116e+01 2.578193407e+01 2.578193407e+01 6.301728997e+00 6.301728997e+00 2.860354881e+01 2.860354881e+01 1.64 1.218768827e+01 1.218768827e+01 2.367080052e+01 2.367080052e+01 5.631175836e+00 5.631175836e+00 2.635816638e+01 2.635816638e+01 1.66 1.095692307e+01 1.095692307e+01 2.168441517e+01 2.168441517e+01 5.001761383e+00 5.001761383e+00 2.424228294e+01 2.424228294e+01 1.68 9.803599340e+00 9.803599340e+00 1.981615879e+01 1.981615879e+01 4.411318099e+00 4.411318099e+00 2.224921210e+01 2.224921210e+01 1.70 8.723438890e+00 8.723438890e+00 1.805974530e+01 1.805974530e+01 3.857785430e+00 3.857785430e+00 2.037259067e+01 2.037259067e+01 1.72 7.712388968e+00 7.712388968e+00 1.640920557e+01 1.640920557e+01 3.339204539e+00 3.339204539e+00 1.860636391e+01 1.860636391e+01 1.74 6.766610399e+00 6.766610399e+00 1.485887193e+01 1.485887193e+01 2.853713348e+00 2.853713348e+00 1.694477147e+01 1.694477147e+01 1.76 5.882466342e+00 5.882466342e+00 1.340336353e+01 1.340336353e+01 2.399541816e+00 2.399541816e+00 1.538233378e+01 1.538233378e+01 1.78 5.056511680e+00 5.056511680e+00 1.203757224e+01 1.203757224e+01 1.975007473e+00 1.975007473e+00 1.391383920e+01 1.391383920e+01 1.80 4.285482990e+00 4.285482990e+00 1.075664937e+01 1.075664937e+01 1.578511189e+00 1.578511189e+00 1.253433162e+01 1.253433162e+01 1.82 3.566289046e+00 3.566289046e+00 9.555992910e+00 9.555992910e+00 1.208533154e+00 1.208533154e+00 1.123909864e+01 1.123909864e+01 1.84 2.896001842e+00 2.896001842e+00 8.431235476e+00 8.431235476e+00 8.636290585e-01 8.636290585e-01 1.002366022e+01 1.002366022e+01 1.86 2.271848108e+00 2.271848108e+00 7.378232749e+00 7.378232749e+00 5.424264795e-01 5.424264795e-01 8.883757881e+00 8.883757881e+00 1.88 1.691201255e+00 1.691201255e+00 6.393052507e+00 6.393052507e+00 2.436214267e-01 2.436214267e-01 7.815344356e+00 7.815344356e+00 1.90 1.151573778e+00 1.151573778e+00 5.471964183e+00 5.471964183e+00 -3.402492395e-02 -3.402492395e-02 6.814573686e+00 6.814573686e+00 1.92 6.506100451e-01 6.506100451e-01 4.611428915e+00 4.611428915e+00 -2.916893432e-01 -2.916893432e-01 5.877791765e+00 5.877791765e+00 1.94 1.860794698e-01 1.860794698e-01 3.808090070e+00 3.808090070e+00 -5.304895151e-01 -5.304895151e-01 5.001527293e+00 5.001527293e+00 1.96 -2.441299463e-01 -2.441299463e-01 3.058764237e+00 3.058764237e+00 -7.514868488e-01 -7.514868488e-01 4.182483153e+00 4.182483153e+00 1.98 -6.420177425e-01 -6.420177425e-01 2.360432640e+00 2.360432640e+00 -9.556891651e-01 -9.556891651e-01 3.417528149e+00 3.417528149e+00 2.00 -1.009476806e+00 -1.009476806e+00 1.710232965e+00 1.710232965e+00 -1.144053170e+00 -1.144053170e+00 2.703689121e+00 2.703689121e+00 2.02 -1.348298864e+00 -1.348298864e+00 1.105451594e+00 1.105451594e+00 -1.317476085e+00 -1.317476085e+00 2.038143423e+00 2.038143423e+00 2.04 -1.660179707e+00 -1.660179707e+00 5.435161991e-01 5.435161991e-01 -1.476763081e+00 -1.476763081e+00 1.418211723e+00 1.418211723e+00 2.06 -1.946724131e+00 -1.946724131e+00 2.198869902e-02 2.198869902e-02 -1.622631704e+00 -1.622631704e+00 8.413511420e-01 8.413511420e-01 2.08 -2.209450622e+00 -2.209450622e+00 -4.614414354e-01 -4.614414354e-01 -1.755742395e+00 -1.755742395e+00 3.051487040e-01 3.051487040e-01 2.10 -2.449795809e+00 -2.449795809e+00 -9.089635689e-01 -9.089635689e-01 -1.876747034e+00 -1.876747034e+00 -1.926849344e-01 -1.926849344e-01 2.12 -2.669118677e+00 -2.669118677e+00 -1.322651962e+00 -1.322651962e+00 -1.986367432e+00 -1.986367432e+00 -6.543214466e-01 -6.543214466e-01 2.14 -2.868704569e+00 -2.868704569e+00 -1.704471545e+00 -1.704471545e+00 -2.085515149e+00 -2.085515149e+00 -1.081820536e+00 -1.081820536e+00 2.16 -3.049768987e+00 -3.049768987e+00 -2.056283418e+00 -2.056283418e+00 -2.175460657e+00 -2.175460657e+00 -1.477135380e+00 -1.477135380e+00 2.18 -3.213461188e+00 -3.213461188e+00 -2.379850063e+00 -2.379850063e+00 -2.257300923e+00 -2.257300923e+00 -1.842117808e+00 -1.842117808e+00 2.20 -3.360867607e+00 -3.360867607e+00 -2.676840330e+00 -2.676840330e+00 -2.330594407e+00 -2.330594407e+00 -2.178523261e+00 -2.178523261e+00 2.22 -3.493015100e+00 -3.493015100e+00 -2.948834156e+00 -2.948834156e+00 -2.395809992e+00 -2.395809992e+00 -2.488015505e+00 -2.488015505e+00 2.24 -3.610874024e+00 -3.610874024e+00 -3.197327062e+00 -3.197327062e+00 -2.453453522e+00 -2.453453522e+00 -2.772171132e+00 -2.772171132e+00 2.26 -3.715361161e+00 -3.715361161e+00 -3.423734437e+00 -3.423734437e+00 -2.504003920e+00 -2.504003920e+00 -3.032483853e+00 -3.032483853e+00 2.28 -3.807342491e+00 -3.807342491e+00 -3.629395600e+00 -3.629395600e+00 -2.547914494e+00 -2.547914494e+00 -3.270368591e+00 -3.270368591e+00 2.30 -3.887635830e+00 -3.887635830e+00 -3.815577670e+00 -3.815577670e+00 -2.585614187e+00 -2.585614187e+00 -3.487165377e+00 -3.487165377e+00 2.32 -3.957013328e+00 -3.957013328e+00 -3.983479246e+00 -3.983479246e+00 -2.617508773e+00 -2.617508773e+00 -3.684143072e+00 -3.684143072e+00 2.34 -4.016203847e+00 -4.016203847e+00 -4.134233902e+00 -4.134233902e+00 -2.643981989e+00 -2.643981989e+00 -3.862502902e+00 -3.862502902e+00 2.36 -4.065895212e+00 -4.065895212e+00 -4.268913516e+00 -4.268913516e+00 -2.665396625e+00 -2.665396625e+00 -4.023381842e+00 -4.023381842e+00 2.38 -4.106736356e+00 -4.106736356e+00 -4.388531427e+00 -4.388531427e+00 -2.682095559e+00 -2.682095559e+00 -4.167855824e+00 -4.167855824e+00 2.40 -4.139339354e+00 -4.139339354e+00 -4.494045445e+00 -4.494045445e+00 -2.694402742e+00 -2.694402742e+00 -4.296942805e+00 -4.296942805e+00 2.42 -4.164281347e+00 -4.164281347e+00 -4.586360702e+00 -4.586360702e+00 -2.702624142e+00 -2.702624142e+00 -4.411605678e+00 -4.411605678e+00 2.44 -4.182106384e+00 -4.182106384e+00 -4.666332374e+00 -4.666332374e+00 -2.707048644e+00 -2.707048644e+00 -4.512755059e+00 -4.512755059e+00 2.46 -4.193327156e+00 -4.193327156e+00 -4.734768255e+00 -4.734768255e+00 -2.707948902e+00 -2.707948902e+00 -4.601251924e+00 -4.601251924e+00 2.48 -4.198426653e+00 -4.198426653e+00 -4.792431215e+00 -4.792431215e+00 -2.705582162e+00 -2.705582162e+00 -4.677910131e+00 -4.677910131e+00 2.50 -4.197859732e+00 -4.197859732e+00 -4.840041526e+00 -4.840041526e+00 -2.700191035e+00 -2.700191035e+00 -4.743498819e+00 -4.743498819e+00 2.52 -4.192054607e+00 -4.192054607e+00 -4.878279081e+00 -4.878279081e+00 -2.692004245e+00 -2.692004245e+00 -4.798744685e+00 -4.798744685e+00 2.54 -4.181414266e+00 -4.181414266e+00 -4.907785493e+00 -4.907785493e+00 -2.681237332e+00 -2.681237332e+00 -4.844334160e+00 -4.844334160e+00 2.56 -4.166317815e+00 -4.166317815e+00 -4.929166098e+00 -4.929166098e+00 -2.668093330e+00 -2.668093330e+00 -4.880915473e+00 -4.880915473e+00 2.58 -4.147121748e+00 -4.147121748e+00 -4.942991850e+00 -4.942991850e+00 -2.652763407e+00 -2.652763407e+00 -4.909100618e+00 -4.909100618e+00 2.60 -4.124161169e+00 -4.124161169e+00 -4.949801129e+00 -4.949801129e+00 -2.635427481e+00 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