# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Fe3Ti # 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 2024-03-01 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 -5.774169913e+02 nan nan 0.92 -5.409682854e+02 nan nan 0.94 -5.064068068e+02 nan nan 0.96 -4.745147363e+02 nan nan 0.98 -4.455374450e+02 nan nan 1.00 -4.184580396e+02 nan nan 1.02 -3.929132343e+02 -5.126526631e+02 -5.556860272e+02 1.04 -3.694233270e+02 -4.826947583e+02 -5.218282286e+02 1.06 -3.479065322e+02 -4.555772283e+02 -4.914556828e+02 1.08 -3.276380077e+02 -4.306769062e+02 -4.646460180e+02 1.10 -3.084229137e+02 -4.077916788e+02 -4.406438277e+02 1.12 -2.906468585e+02 -3.870184362e+02 -4.186224210e+02 1.14 -2.743718969e+02 -3.680216837e+02 -3.978715786e+02 1.16 -2.592546502e+02 -3.502129966e+02 -3.780085032e+02 1.18 -2.453376996e+02 -3.328917811e+02 -3.591288669e+02 1.20 -2.328900924e+02 -3.153660561e+02 -3.413538508e+02 1.22 -2.217801609e+02 -2.976923480e+02 -3.246629530e+02 1.24 -2.115431496e+02 -2.807677802e+02 -3.090726859e+02 1.26 -2.016398406e+02 -2.653291163e+02 -2.947347688e+02 1.28 -1.916672414e+02 -2.514069630e+02 -2.816049518e+02 1.30 -1.815793256e+02 -2.387152507e+02 -2.694063406e+02 1.32 -1.716214206e+02 -2.271303887e+02 -2.578513620e+02 1.34 -1.619533480e+02 -2.165713790e+02 -2.467297304e+02 1.36 -1.526178466e+02 -2.067297046e+02 -2.357751102e+02 1.38 -1.436687598e+02 -1.971919716e+02 -2.247855898e+02 1.40 -1.351371578e+02 -1.877494433e+02 -2.137688565e+02 1.42 -1.268719635e+02 -1.784781002e+02 -2.028460076e+02 1.44 -1.186348645e+02 -1.695232300e+02 -1.920172381e+02 1.46 -1.103958834e+02 -1.608904966e+02 -1.811264132e+02 1.48 -1.023764162e+02 -1.524687297e+02 -1.701767147e+02 1.50 -9.480674316e+01 -1.441679508e+02 -1.594582694e+02 1.52 -8.770533907e+01 -1.359324311e+02 -1.493565826e+02 1.54 -8.095964743e+01 -1.277670213e+02 -1.400562561e+02 1.56 -7.448274409e+01 -1.197887704e+02 -1.314852210e+02 1.58 -6.832064928e+01 -1.122387351e+02 -1.235008538e+02 1.60 -6.256566656e+01 -1.053421470e+02 -1.160131924e+02 1.62 -5.721246581e+01 -9.912479802e+01 -1.089587910e+02 1.64 -5.214362824e+01 -9.341415249e+01 -1.022729199e+02 1.66 -4.719223665e+01 -8.800907529e+01 -9.588948112e+01 1.68 -4.224170789e+01 -8.278194665e+01 -8.976525196e+01 1.70 -3.727304764e+01 -7.766107771e+01 -8.389123065e+01 1.72 -3.235139967e+01 -7.257834484e+01 -7.829118177e+01 1.74 -2.758758694e+01 -6.746550402e+01 -7.299569451e+01 1.76 -2.311543193e+01 -6.232064927e+01 -6.800746882e+01 1.78 -1.904847723e+01 -5.720390086e+01 -6.331685279e+01 1.80 -1.541739913e+01 -5.220630314e+01 -5.892696752e+01 1.82 -1.215966956e+01 -4.741027374e+01 -5.487023439e+01 1.84 -9.168007278e+00 -4.284943213e+01 -5.115621416e+01 1.86 -6.369135016e+00 -3.849442387e+01 -4.771763162e+01 1.88 -4.218822397e+00 -3.430245932e+01 -4.443563310e+01 1.90 -2.811525619e+00 -3.026554485e+01 -4.120689383e+01 1.92 -2.044184911e+00 -2.641900222e+01 -3.798319474e+01 1.94 -1.795485123e+00 -2.280184572e+01 -3.475396020e+01 1.96 -1.857859921e+00 -1.940294318e+01 -3.150945423e+01 1.98 -2.094108998e+00 -1.615007018e+01 -2.823893330e+01 2.00 -2.400365258e+00 -1.295586185e+01 -2.496228876e+01 2.02 -2.703331955e+00 -9.769853794e+00 -2.174943565e+01 2.04 -2.964683819e+00 -6.763898128e+00 -1.870356695e+01 2.06 -3.174355765e+00 -4.470822625e+00 -1.592301235e+01 2.08 -3.336008505e+00 -3.014905438e+00 -1.345092830e+01 2.10 -3.456355345e+00 -2.200098435e+00 -1.121354315e+01 2.12 -3.542830746e+00 -1.836642340e+00 -9.349398903e+00 2.14 -3.604969597e+00 -1.774514110e+00 -7.922157813e+00 2.16 -3.651537294e+00 -1.890064701e+00 -6.811468091e+00 2.18 -3.692160432e+00 -2.096096531e+00 -5.953824718e+00 2.20 -3.736193286e+00 -2.338664152e+00 -5.308481881e+00 2.22 -3.788261823e+00 -2.588066389e+00 -4.837413149e+00 2.24 -3.851274880e+00 -2.830706663e+00 -4.504612043e+00 2.26 -3.923984035e+00 -3.059274870e+00 -4.277513869e+00 2.28 -4.001967600e+00 -3.269680296e+00 -4.129183037e+00 2.30 -4.079079618e+00 -3.460367271e+00 -4.038690225e+00 2.32 -4.149325842e+00 -3.629393438e+00 -3.989836718e+00 2.34 -4.207324123e+00 -3.775393230e+00 -3.969135811e+00 2.36 -4.248864194e+00 -3.898834632e+00 -3.965591677e+00 2.38 -4.271510195e+00 -4.000533046e+00 -3.970609989e+00 2.40 -4.276288776e+00 -4.082367268e+00 -3.983068698e+00 2.42 -4.266583382e+00 -4.147339427e+00 -4.009512908e+00 2.44 -4.245357744e+00 -4.198972392e+00 -4.049848670e+00 2.46 -4.215017665e+00 -4.240878773e+00 -4.094388105e+00 2.48 -4.177581133e+00 -4.274862202e+00 -4.135973592e+00 2.50 -4.134507957e+00 -4.301613747e+00 -4.172836389e+00 2.52 -4.086535342e+00 -4.321744995e+00 -4.205791934e+00 2.54 -4.033736130e+00 -4.335405244e+00 -4.235928484e+00 2.56 -3.976187817e+00 -4.342727271e+00 -4.263965731e+00 2.58 -3.914493143e+00 -4.343602717e+00 -4.289699646e+00 2.60 -3.849318288e+00 -4.338168915e+00 -4.312053198e+00 2.62 -3.781411290e+00 -4.326844401e+00 -4.329671157e+00 2.64 -3.711629879e+00 -4.310239478e+00 -4.341719916e+00 2.66 -3.640917307e+00 -4.288902588e+00 -4.347277726e+00 2.68 -3.570242711e+00 -4.263071948e+00 -4.345295066e+00 2.70 -3.500586081e+00 -4.232755875e+00 -4.334851807e+00 2.72 -3.433061976e+00 -4.197798647e+00 -4.315494783e+00 2.74 -3.369095832e+00 -4.157729034e+00 -4.287237481e+00 2.76 -3.310337414e+00 -4.112186921e+00 -4.250524032e+00 2.78 -3.258603443e+00 -4.061771459e+00 -4.206500467e+00 2.80 -3.215778337e+00 -4.007008831e+00 -4.156304388e+00 2.82 -3.183518810e+00 -3.948269394e+00 -4.100901033e+00 2.84 -3.162871141e+00 -3.885518879e+00 -4.041059011e+00 2.86 -3.153597748e+00 -3.818684196e+00 -3.977450533e+00 2.88 -3.145006283e+00 -3.748174777e+00 -3.910705570e+00 2.90 -3.117401186e+00 -3.674887236e+00 -3.841454291e+00 2.92 -3.056335123e+00 -3.599688174e+00 -3.770487817e+00 2.94 -2.954641189e+00 -3.523757569e+00 -3.698949308e+00 2.96 -2.810877728e+00 -3.448422060e+00 -3.628218305e+00 2.98 -2.626259989e+00 -3.374855145e+00 -3.559861824e+00 3.00 -2.402404557e+00 -3.304036771e+00 -3.495607135e+00 3.02 -2.140389381e+00 -3.236776376e+00 -3.437088946e+00 3.04 -1.840633574e+00 -3.173773424e+00 -3.384995717e+00 3.06 -1.503398801e+00 -3.115908558e+00 -3.339565141e+00 3.08 -1.129960048e+00 -3.064264807e+00 -3.300552119e+00 3.10 -7.293332594e-01 -3.019862151e+00 -3.267067626e+00 3.12 -4.942140298e-01 -2.983753659e+00 -3.237793871e+00 3.14 -4.379918103e-01 -2.957005318e+00 -3.211228254e+00 3.16 -3.838296261e-01 -2.938787155e+00 -3.186053447e+00 3.18 -3.318808120e-01 -2.920147088e+00 -3.161522148e+00 3.20 -2.822354453e-01 -2.887639182e+00 -3.137727080e+00 3.22 -2.349281469e-01 -2.827173534e+00 -3.114701091e+00 3.24 -1.899632850e-01 -2.725053745e+00 -3.089720312e+00 3.26 -1.473563829e-01 -2.569441069e+00 -3.059827787e+00 3.28 -1.071322778e-01 -2.351954228e+00 -3.022346246e+00 3.30 -6.934207475e-02 -2.069055949e+00 -2.974275525e+00 3.32 -3.406691974e-02 -1.722836087e+00 -2.912198833e+00 3.34 -1.359642667e-03 -1.335352777e+00 -2.832530875e+00 3.36 2.874644213e-02 -1.102060332e+00 -2.731848437e+00 3.38 5.621418389e-02 -8.532892138e-01 -2.607172144e+00 3.40 8.101970966e-02 -5.976755223e-01 -2.455918009e+00 3.42 1.031475011e-01 -4.284038955e-01 -2.275702423e+00 3.44 1.226050792e-01 -3.863564423e-01 -2.064320963e+00 3.46 1.394419260e-01 -3.458349927e-01 -1.819743601e+00 3.48 1.537391041e-01 -3.070169083e-01 -1.540110221e+00 3.50 1.655915047e-01 -2.700040127e-01 -1.223728481e+00 3.52 1.751030236e-01 -2.348322569e-01 -8.715071984e-01 3.54 1.823857085e-01 -2.014884647e-01 -4.935206344e-01 3.56 1.875589792e-01 -1.699301722e-01 -3.924102116e-01 3.58 1.907488905e-01 -1.401486457e-01 -3.492912819e-01 3.60 1.920730797e-01 -1.121992423e-01 -3.073418019e-01 3.62 1.916249793e-01 -8.613698112e-02 -2.667092481e-01 3.64 1.894990290e-01 -6.200539432e-02 -2.275371622e-01 3.66 1.857937286e-01 -3.981582552e-02 -1.899610373e-01 3.68 1.806105993e-01 -1.956564343e-02 -1.541101376e-01 3.70 1.740538123e-01 -1.246801033e-03 -1.200860667e-01 3.72 1.662403041e-01 1.516330855e-02 -8.792027348e-02 3.74 1.573002778e-01 2.972403491e-02 -5.758288857e-02 3.76 1.473692863e-01 4.250527152e-02 -2.903290091e-02 3.78 1.366016815e-01 5.358133227e-02 -2.231159401e-03 3.80 1.251563172e-01 6.303076906e-02 2.285446563e-02 3.82 1.131905448e-01 7.093578973e-02 4.624335457e-02 3.84 1.008554812e-01 7.738206569e-02 6.793748270e-02 3.86 8.829656925e-02 8.245871594e-02 8.792034275e-02 3.88 7.565498685e-02 8.626031843e-02 1.061628863e-01 3.90 6.304883362e-02 8.888550373e-02 1.226270790e-01 3.92 5.053201359e-02 9.043484068e-02 1.372791968e-01 3.94 3.814362605e-02 9.100876150e-02 1.501274590e-01 3.96 2.591985359e-02 9.070553412e-02 1.611987219e-01 3.98 1.389398487e-02 8.962410135e-02 1.705320190e-01 4.00 2.096379381e-03 8.786401492e-02 1.781802979e-01 4.02 -9.445344285e-03 8.552003381e-02 1.842027894e-01 4.04 -2.070619195e-02 8.267254584e-02 1.886495609e-01 4.06 -3.166613878e-02 7.939941969e-02 1.915778637e-01 4.08 -4.232369829e-02 7.577311425e-02 1.930537432e-01 4.10 -5.268375593e-02 7.185905730e-02 1.931494544e-01 4.12 -6.275009525e-02 6.772160138e-02 1.919375307e-01 4.14 -7.252447749e-02 6.339927294e-02 1.894701716e-01 4.16 -8.200504845e-02 5.888919808e-02 1.857924111e-01 4.18 -9.118477448e-02 5.418423846e-02 1.809499754e-01 4.20 -1.000498647e-01 4.928024117e-02 1.749945503e-01 4.22 -1.085864113e-01 4.419255857e-02 1.680082141e-01 4.24 -1.167723922e-01 3.894256453e-02 1.600829792e-01 4.26 -1.245695053e-01 3.355092576e-02 1.513105782e-01 4.28 -1.319373987e-01 2.803658978e-02 1.417805046e-01 4.30 -1.388288813e-01 2.241518881e-02 1.315775158e-01 4.32 -1.451720474e-01 1.670138465e-02 1.207847115e-01 4.34 -1.508709501e-01 1.090950108e-02 1.094840391e-01 4.36 -1.558097837e-01 5.055772943e-03 9.775642950e-02 4.38 -1.598613127e-01 -8.423231831e-04 8.568131068e-02 4.40 -1.628993687e-01 -6.767010382e-03 7.333692451e-02 4.42 -1.648138997e-01 -1.270009644e-02 6.080007756e-02 4.44 -1.655267368e-01 -1.862273256e-02 4.814602327e-02 4.46 -1.650044486e-01 -2.451489545e-02 3.544875988e-02 4.48 -1.632656356e-01 -3.035531875e-02 2.278082584e-02 4.50 -1.603777733e-01 -3.612111043e-02 1.021335613e-02 4.52 -1.564454887e-01 -4.178610795e-02 -2.183711636e-03 4.54 -1.515718303e-01 -4.731743537e-02 -1.434272485e-02 4.56 -1.458599500e-01 -5.268217793e-02 -2.620043620e-02 4.58 -1.394147092e-01 -5.784736028e-02 -3.769479002e-02 4.60 -1.323319376e-01 -6.278016549e-02 -4.876391035e-02 4.62 -1.246920687e-01 -6.744857642e-02 -5.934590947e-02 4.64 -1.165581154e-01 -7.182221236e-02 -6.937908674e-02 4.66 -1.079777563e-01 -7.587275990e-02 -7.880176273e-02 4.68 -9.898731158e-02 -7.957398278e-02 -8.755220721e-02 4.70 -8.962692758e-02 -8.290395933e-02 -9.557219070e-02 4.72 -7.994723633e-02 -8.584942427e-02 -1.028143916e-01 4.74 -7.001705588e-02 -8.839930130e-02 -1.092335716e-01 4.76 -5.993750406e-02 -9.054393997e-02 -1.147863258e-01 4.78 -4.986700165e-02 -9.230257362e-02 -1.194727533e-01 4.80 -3.999735425e-02 -9.371346688e-02 -1.233365277e-01 4.82 -3.053244120e-02 -9.479065791e-02 -1.264229030e-01 4.84 -2.167351560e-02 -9.554412039e-02 -1.287768539e-01 4.86 -1.360198409e-02 -9.598369673e-02 -1.304427740e-01 4.88 -6.463182992e-03 -9.611930280e-02 -1.314646432e-01 4.90 -3.534014477e-04 -9.596049746e-02 -1.318856958e-01 4.92 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