# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = Ti # 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 2024-11-27 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan 8.987531632e+01 nan nan nan nan 0.78 nan nan nan nan nan 8.578691841e+01 nan nan nan nan 0.80 nan nan nan nan nan 8.186090563e+01 nan nan 1.063540081e+02 nan 0.82 nan nan nan nan nan 7.809126414e+01 nan nan 1.010415671e+02 nan 0.84 nan nan nan nan nan 7.447219436e+01 nan nan 9.596617471e+01 nan 0.86 nan nan nan nan nan 7.099810359e+01 nan nan 9.111763188e+01 nan 0.88 nan 1.915215607e+02 nan nan nan 6.766359880e+01 1.526469398e+02 nan 8.648618774e+01 1.071722095e+02 0.90 nan 1.817017902e+02 nan nan nan 6.446347975e+01 1.450686357e+02 nan 8.206251795e+01 1.022941720e+02 0.92 nan 1.723325279e+02 nan nan nan 6.139273219e+01 1.378300188e+02 nan 7.783770421e+01 9.761087673e+01 0.94 nan 1.633941751e+02 nan nan nan 5.844652148e+01 1.309163208e+02 nan 7.380321492e+01 9.311505674e+01 0.96 nan 1.548679765e+02 1.953526815e+02 nan nan 5.562018630e+01 1.243134315e+02 nan 6.995088698e+01 8.879970539e+01 0.98 1.803352253e+02 1.467359817e+02 1.860779430e+02 1.802937120e+02 1.802521987e+02 5.290923260e+01 1.180078674e+02 1.723533104e+02 6.627290865e+01 8.465806713e+01 1.00 1.722141204e+02 1.389810094e+02 1.771968660e+02 1.721727801e+02 1.721314399e+02 5.030932782e+01 1.119867408e+02 1.643915069e+02 6.276180329e+01 8.068362882e+01 1.02 1.644175489e+02 1.315866129e+02 1.686937115e+02 1.643763825e+02 1.643352162e+02 4.781629518e+01 1.062377313e+02 1.567556935e+02 5.941041406e+01 7.687011121e+01 1.04 1.569333617e+02 1.245370476e+02 1.605533477e+02 1.568923702e+02 1.568513787e+02 4.542610830e+01 1.007490589e+02 1.494333387e+02 5.621188937e+01 7.321146086e+01 1.06 1.497498463e+02 1.178172399e+02 1.527612267e+02 1.497090305e+02 1.496682148e+02 4.313488593e+01 9.550945808e+01 1.424123765e+02 5.315966915e+01 6.970184219e+01 1.08 1.428557113e+02 1.114127584e+02 1.453033626e+02 1.428150722e+02 1.427744331e+02 4.093888685e+01 9.050815409e+01 1.356811898e+02 5.024747182e+01 6.633562989e+01 1.10 1.362400718e+02 1.053097853e+02 1.381663103e+02 1.361996102e+02 1.361591487e+02 3.883450500e+01 8.573483992e+01 1.292285936e+02 4.746928195e+01 6.310740158e+01 1.12 1.298924351e+02 9.949509032e+01 1.313371451e+02 1.298521521e+02 1.298118690e+02 3.681826473e+01 8.117965467e+01 1.230438190e+02 4.481933845e+01 6.001193067e+01 1.14 1.238026872e+02 9.395600524e+01 1.248034431e+02 1.237625835e+02 1.237224798e+02 3.488681625e+01 7.683316318e+01 1.171164980e+02 4.229212350e+01 5.704417956e+01 1.16 1.179610792e+02 8.868039976e+01 1.185532623e+02 1.179211557e+02 1.178812323e+02 3.303693115e+01 7.268633654e+01 1.114366489e+02 3.988235190e+01 5.419929296e+01 1.18 1.123582146e+02 8.365665855e+01 1.125751241e+02 1.123184724e+02 1.122787302e+02 3.126549822e+01 6.873053378e+01 1.059946620e+02 3.758496099e+01 5.147259152e+01 1.20 1.069850373e+02 7.887365937e+01 1.068579962e+02 1.069454772e+02 1.069059171e+02 2.956951929e+01 6.495748435e+01 1.007812858e+02 3.539510107e+01 4.885956564e+01 1.22 1.018328191e+02 7.432075209e+01 1.013912754e+02 1.017934420e+02 1.017540649e+02 2.794610523e+01 6.135927159e+01 9.578761442e+01 3.330812621e+01 4.635586953e+01 1.24 9.689314850e+01 6.998773879e+01 9.616477137e+01 9.685395540e+01 9.681476229e+01 2.639247216e+01 5.792831698e+01 9.100507422e+01 3.131958559e+01 4.395731543e+01 1.26 9.215791959e+01 6.586485463e+01 9.116869121e+01 9.211891139e+01 9.207990318e+01 2.490593769e+01 5.465736517e+01 8.642541214e+01 2.942521514e+01 4.165986804e+01 1.28 8.761932115e+01 6.194274966e+01 8.639362411e+01 8.758049877e+01 8.754167640e+01 2.348391740e+01 5.153946976e+01 8.204068377e+01 2.762092966e+01 3.945963917e+01 1.30 8.326982632e+01 5.821247138e+01 8.183052698e+01 8.323119072e+01 8.319255512e+01 2.212392133e+01 4.856797975e+01 7.784324211e+01 2.590281522e+01 3.735288254e+01 1.32 7.910218264e+01 5.466544809e+01 7.747071044e+01 7.906373474e+01 7.902528685e+01 2.082355063e+01 4.573652666e+01 7.382572664e+01 2.426712195e+01 3.533598879e+01 1.34 7.510940226e+01 5.129347296e+01 7.330582541e+01 7.507114303e+01 7.503288379e+01 1.958049440e+01 4.303901225e+01 6.998105285e+01 2.271025715e+01 3.340548060e+01 1.36 7.128475272e+01 4.808868877e+01 6.932785012e+01 7.124668308e+01 7.120861345e+01 1.839252653e+01 4.046959682e+01 6.630240216e+01 2.122877871e+01 3.155800810e+01 1.38 6.762174782e+01 4.504357334e+01 6.552907767e+01 6.758386873e+01 6.754598965e+01 1.725750269e+01 3.802268808e+01 6.278321218e+01 1.981938876e+01 2.979034428e+01 1.40 6.411413897e+01 4.215092555e+01 6.190210404e+01 6.407645139e+01 6.403876381e+01 1.617335744e+01 3.569293050e+01 5.941716730e+01 1.847892773e+01 2.809938069e+01 1.42 6.075590678e+01 3.940385195e+01 5.843981650e+01 6.071841166e+01 6.068091654e+01 1.513810144e+01 3.347519519e+01 5.619818970e+01 1.720436852e+01 2.648212322e+01 1.44 5.754125288e+01 3.679575399e+01 5.513538254e+01 5.750395118e+01 5.746664948e+01 1.414981872e+01 3.136457019e+01 5.312043063e+01 1.599281102e+01 2.493568805e+01 1.46 5.446459216e+01 3.432031571e+01 5.198223913e+01 5.442748484e+01 5.439037753e+01 1.320666406e+01 2.935635127e+01 5.017826202e+01 1.484147685e+01 2.345729774e+01 1.48 5.152054517e+01 3.197149201e+01 4.897408244e+01 5.148363320e+01 5.144672123e+01 1.230686053e+01 2.744603312e+01 4.736626839e+01 1.374770430e+01 2.204427742e+01 1.50 4.870393078e+01 2.974349736e+01 4.610485794e+01 4.866721513e+01 4.863049948e+01 1.144869695e+01 2.562930085e+01 4.467923906e+01 1.270894348e+01 2.069405119e+01 1.52 4.600975918e+01 2.763079506e+01 4.336875079e+01 4.597324082e+01 4.593672246e+01 1.063052563e+01 2.390202202e+01 4.211216066e+01 1.172275174e+01 1.940413855e+01 1.54 4.343322505e+01 2.562808680e+01 4.076017673e+01 4.339690496e+01 4.336058487e+01 9.850760068e+00 2.226023893e+01 3.966020987e+01 1.078678923e+01 1.817215102e+01 1.56 4.096970097e+01 2.373030283e+01 3.827377320e+01 4.093358013e+01 4.089745929e+01 9.107872735e+00 2.070016122e+01 3.731874646e+01 9.898814625e+00 1.699578888e+01 1.58 3.861473112e+01 2.193259241e+01 3.590439083e+01 3.857881051e+01 3.854288989e+01 8.400392990e+00 1.921815891e+01 3.508330657e+01 9.056681086e+00 1.587283794e+01 1.60 3.636402510e+01 2.023031469e+01 3.364708526e+01 3.632830570e+01 3.629258630e+01 7.726905022e+00 1.781075561e+01 3.294959623e+01 8.258332369e+00 1.480116656e+01 1.62 3.421345206e+01 1.861902998e+01 3.149710924e+01 3.417793486e+01 3.414241767e+01 7.086045880e+00 1.647462213e+01 3.091348511e+01 7.501799083e+00 1.377872262e+01 1.64 3.215903498e+01 1.709449136e+01 2.944990506e+01 3.212372099e+01 3.208840699e+01 6.476503570e+00 1.520657028e+01 2.897100052e+01 6.785195118e+00 1.280353074e+01 1.66 3.019694517e+01 1.565263664e+01 2.750109724e+01 3.016183538e+01 3.012672558e+01 5.897015216e+00 1.400354704e+01 2.711832158e+01 6.106714212e+00 1.187368947e+01 1.68 2.832349696e+01 1.428958066e+01 2.564648552e+01 2.828859236e+01 2.825368776e+01 5.346365283e+00 1.286262887e+01 2.535177366e+01 5.464626670e+00 1.098736869e+01 1.70 2.653514254e+01 1.300160789e+01 2.388203808e+01 2.650044414e+01 2.646574574e+01 4.823383865e+00 1.178101633e+01 2.366782297e+01 4.857276206e+00 1.014280699e+01 1.72 2.482846703e+01 1.178516533e+01 2.220388501e+01 2.479397584e+01 2.475948464e+01 4.326945031e+00 1.075602891e+01 2.206307138e+01 4.283076928e+00 9.338309269e+00 1.74 2.320018372e+01 1.063685572e+01 2.060831212e+01 2.316590074e+01 2.313161777e+01 3.855965231e+00 9.785100080e+00 2.053425141e+01 3.740510436e+00 8.572244275e+00 1.76 2.164712943e+01 9.553431015e+00 1.909175484e+01 2.161305569e+01 2.157898195e+01 3.409401748e+00 8.865772561e+00 1.907822139e+01 3.228123045e+00 7.843042355e+00 1.78 2.016626008e+01 8.531786118e+00 1.765079246e+01 2.013239658e+01 2.009853309e+01 2.986251218e+00 7.995693763e+00 1.769196085e+01 2.744523119e+00 7.149193208e+00 1.80 1.875464637e+01 7.568952889e+00 1.628214254e+01 1.872099414e+01 1.868734192e+01 2.585548187e+00 7.172611445e+00 1.637256596e+01 2.288378516e+00 6.489243751e+00 1.82 1.740946965e+01 6.662094384e+00 1.498265557e+01 1.737602972e+01 1.734258979e+01 2.206363726e+00 6.394369551e+00 1.511724531e+01 1.858414136e+00 5.861796043e+00 1.84 1.612801796e+01 5.808499333e+00 1.374930974e+01 1.609479135e+01 1.606156475e+01 1.847804099e+00 5.658904211e+00 1.392331566e+01 1.453409570e+00 5.265505296e+00 1.86 1.490768209e+01 5.005576846e+00 1.257920605e+01 1.487466984e+01 1.484165759e+01 1.509009461e+00 4.964239916e+00 1.278819797e+01 1.072196843e+00 4.699077943e+00 1.88 1.374595194e+01 4.250851329e+00 1.146956346e+01 1.371315507e+01 1.368035821e+01 1.189152619e+00 4.308485847e+00 1.170941351e+01 7.136582517e-01 4.161269780e+00 1.90 1.264041285e+01 3.541957619e+00 1.041771434e+01 1.260783242e+01 1.257525198e+01 8.874378255e-01 3.689832363e+00 1.068458014e+01 3.767242856e-01 3.650884173e+00 1.92 1.158874221e+01 2.876636307e+00 9.421100020e+00 1.155637925e+01 1.152401629e+01 6.030996157e-01 3.106547630e+00 9.711408739e+00 6.037163905e-02 3.166770329e+00 1.94 1.058870606e+01 2.252729257e+00 8.477266535e+00 1.055656162e+01 1.052441718e+01 3.354016890e-01 2.556974388e+00 8.787699685e+00 -2.363787013e-01 2.707821626e+00 1.96 9.638155898e+00 1.668175307e+00 7.583860534e+00 9.606231025e+00 9.574306152e+00 8.363582517e-02 2.039526857e+00 7.911339566e+00 -5.144632900e-01 2.272974000e+00 1.98 8.735025534e+00 1.121006153e+00 6.738625338e+00 8.703321283e+00 8.671617032e+00 -1.528791600e-01 1.552687767e+00 7.080297942e+00 -7.747779803e-01 1.861204393e+00 2.00 7.877328116e+00 6.093423877e-01 5.939397148e+00 7.845845544e+00 7.814362973e+00 -3.747984221e-01 1.095005509e+00 6.292624244e+00 -1.018179612e+00 1.471529255e+00 2.02 7.063153222e+00 1.313897181e-01 5.184101405e+00 7.031893390e+00 7.000633559e+00 -5.827520601e-01 6.650914110e-01 5.546444792e+00 -1.245487630e+00 1.103003097e+00 2.04 6.290664064e+00 -3.145646740e-01 4.470749277e+00 6.259628038e+00 6.228592012e+00 -7.773460558e-01 2.616171130e-01 4.839959909e+00 -1.457485638e+00 7.547170938e-01 2.06 5.558094795e+00 -7.301556167e-01 3.797434289e+00 5.527283643e+00 5.496472491e+00 -9.591631790e-01 -1.166879377e-01 4.171441145e+00 -1.654922887e+00 4.257977433e-01 2.08 4.863747906e+00 -1.116943288e+00 3.162329077e+00 4.833162700e+00 4.802577495e+00 -1.128763862e+00 -4.710388947e-01 3.539228608e+00 -1.838515706e+00 1.154055641e-01 2.10 4.205991721e+00 -1.476416422e+00 2.563682271e+00 4.175633537e+00 4.145275353e+00 -1.286687040e+00 -8.025978211e-01 2.941728381e+00 -2.008948876e+00 -1.772661545e-01 2.12 3.583257973e+00 -1.809995378e+00 1.999815489e+00 3.553127892e+00 3.522997810e+00 -1.433450969e+00 -1.112475902e+00 2.377410041e+00 -2.166876939e+00 -4.529925590e-01 2.14 2.994039477e+00 -2.119035089e+00 1.469120454e+00 2.964138582e+00 2.934237686e+00 -1.569554004e+00 -1.401735568e+00 1.844804263e+00 -2.312925468e+00 -7.125183981e-01 2.16 2.436887872e+00 -2.404827884e+00 9.700562169e-01 2.407217250e+00 2.377546628e+00 -1.695475361e+00 -1.671392532e+00 1.342500517e+00 -2.447692276e+00 -9.565591451e-01 2.18 1.910411453e+00 -2.668606193e+00 5.011464870e-01 1.880972196e+00 1.851532938e+00 -1.811675843e+00 -1.922417740e+00 8.691448440e-01 -2.571748574e+00 -1.185802081e+00 2.20 1.413273080e+00 -2.911545142e+00 6.097706483e-02 1.384066283e+00 1.354859485e+00 -1.918598546e+00 -2.155739245e+00 4.234377155e-01 -2.685640091e+00 -1.400907341e+00 2.22 9.441881572e-01 -3.134765039e+00 -3.518066257e-01 9.152149189e-01 8.862416807e-01 -2.016669534e+00 -2.372244000e+00 4.131970125e-03 -2.789888142e+00 -1.602508915e+00 2.24 5.019226844e-01 -3.339333762e+00 -7.385019114e-01 4.731841085e-01 4.444455325e-01 -2.106298496e+00 -2.572779588e+00 -3.899691734e-01 -2.884990650e+00 -1.791215631e+00 2.26 8.529138151e-02 -3.526269036e+00 -1.100351154e+00 5.678857478e-02 2.828576804e-02 -2.187879373e+00 -2.758155865e+00 -7.600140316e-01 -2.971423138e+00 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