# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = Cr3Mn # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 4.090960086e+04 nan nan 1.02 3.220822785e+04 nan nan 1.04 2.547087737e+04 nan nan 1.06 2.022899647e+04 nan nan 1.08 1.613169021e+04 nan nan 1.10 1.291474445e+04 3.315658728e+04 nan 1.12 1.037816801e+04 2.666744189e+04 3.555963139e+04 1.14 8.369816906e+03 2.152732439e+04 2.871126082e+04 1.16 6.773384490e+03 1.743946325e+04 2.326429046e+04 1.18 5.499542382e+03 1.417589041e+04 1.891517536e+04 1.20 4.479372515e+03 1.156069555e+04 1.542967906e+04 1.22 3.659470537e+03 9.457544772e+03 1.262625549e+04 1.24 2.998279879e+03 7.760329235e+03 1.036360097e+04 1.26 2.463330971e+03 6.386127084e+03 8.531284713e+03 1.28 2.029155166e+03 5.269880174e+03 7.042662061e+03 1.30 1.675698408e+03 4.360349145e+03 5.829489785e+03 1.32 1.387112569e+03 3.617029799e+03 4.837818455e+03 1.34 1.150828882e+03 3.007789476e+03 4.024846133e+03 1.36 9.568445550e+02 2.507047358e+03 3.356496081e+03 1.38 7.971724678e+02 2.094370514e+03 2.805547489e+03 1.40 6.654139062e+02 1.753385136e+03 2.350185188e+03 1.42 5.564270696e+02 1.470928133e+03 1.972870428e+03 1.44 4.660681845e+02 1.236384897e+03 1.659459619e+03 1.46 3.909875070e+02 1.041171046e+03 1.398513559e+03 1.48 3.284692682e+02 8.783242857e+02 1.180753189e+03 1.50 2.763058736e+02 7.421824267e+02 9.986306757e+02 1.52 2.326978068e+02 6.281276313e+02 8.459898650e+02 1.54 1.961741593e+02 5.323838774e+02 7.177962173e+02 1.56 1.655298115e+02 4.518554832e+02 6.099212771e+02 1.58 1.397752497e+02 3.839980913e+02 5.189716232e+02 1.60 1.180960694e+02 3.267158001e+02 4.421511279e+02 1.62 9.982012522e+01 2.782778216e+02 3.771504828e+02 1.64 8.439133712e+01 2.372510710e+02 3.220576154e+02 1.66 7.134890075e+01 2.024466190e+02 2.752861279e+02 1.68 6.031023084e+01 1.728760566e+02 2.355170464e+02 1.70 5.095702497e+01 1.477159747e+02 2.016514089e+02 1.72 4.302369083e+01 1.262791319e+02 1.727717776e+02 1.74 3.628825285e+01 1.079908981e+02 1.481103864e+02 1.76 3.056498599e+01 9.236975559e+01 1.270236343e+02 1.78 2.569824942e+01 7.901125090e+01 1.089710936e+02 1.80 2.155744246e+01 6.757517579e+01 9.349819012e+01 1.82 1.803276204e+01 5.777495988e+01 8.022196326e+01 1.84 1.503153198e+01 4.936869369e+01 6.881930891e+01 1.86 1.247543346e+01 4.215189279e+01 5.901682846e+01 1.88 1.029825070e+01 3.595151549e+01 5.058259182e+01 1.90 8.443972284e+00 3.062094347e+01 4.331983032e+01 1.92 6.865199316e+00 2.603580369e+01 3.706137978e+01 1.94 5.521745780e+00 2.209029334e+01 3.166488023e+01 1.96 4.379522874e+00 1.869411370e+01 2.700895583e+01 1.98 3.409511390e+00 1.577000062e+01 2.299014369e+01 2.00 2.586890451e+00 1.325192846e+01 1.952012063e+01 2.02 1.890399875e+00 1.108345139e+01 1.652324328e+01 2.04 1.301850092e+00 9.216267717e+00 1.393460544e+01 2.06 8.056858669e-01 7.608899151e+00 1.169853016e+01 2.08 3.886009274e-01 6.225748675e+00 9.767221266e+00 2.10 3.921311609e-02 5.036238779e+00 8.099612245e+00 2.12 -2.522088590e-01 4.014060077e+00 6.660284067e+00 2.14 -4.939754136e-01 3.136560796e+00 5.418667402e+00 2.16 -6.931909973e-01 2.384230522e+00 4.348408233e+00 2.18 -8.560111897e-01 1.740262908e+00 3.426775227e+00 2.20 -9.877525218e-01 1.190184989e+00 2.634160410e+00 2.22 -1.092995063e+00 7.215011174e-01 1.953608135e+00 2.24 -1.175695382e+00 3.232834120e-01 1.370293557e+00 2.26 -1.239257711e+00 -1.395751721e-02 8.713181946e-01 2.28 -1.286586469e+00 -2.984337756e-01 4.454857362e-01 2.30 -1.320155446e+00 -5.372552364e-01 8.307465373e-02 2.32 -1.342070566e+00 -7.365728032e-01 -2.243510367e-01 2.34 -1.354108022e+00 -9.017012379e-01 -4.840827099e-01 2.36 -1.357786937e+00 -1.037280690e+00 -7.024501194e-01 2.38 -1.354429293e+00 -1.147415478e+00 -8.849698829e-01 2.40 -1.345152454e+00 -1.235682524e+00 -1.036432555e+00 2.42 -1.330890092e+00 -1.305190993e+00 -1.160990295e+00 2.44 -1.312446320e+00 -1.358639627e+00 -1.262233529e+00 2.46 -1.290522112e+00 -1.398365863e+00 -1.343256605e+00 2.48 -1.265743829e+00 -1.426387898e+00 -1.406713995e+00 2.50 -1.238692584e+00 -1.444440695e+00 -1.454869197e+00 2.52 -1.209874715e+00 -1.454006766e+00 -1.489720287e+00 2.54 -1.179729165e+00 -1.456342459e+00 -1.513129405e+00 2.56 -1.148636032e+00 -1.452500510e+00 -1.526739359e+00 2.58 -1.116923830e+00 -1.443382095e+00 -1.531987229e+00 2.60 -1.084872836e+00 -1.429801503e+00 -1.530123524e+00 2.62 -1.052718385e+00 -1.412444441e+00 -1.522229784e+00 2.64 -1.020661042e+00 -1.391891114e+00 -1.509248624e+00 2.66 -9.888709643e-01 -1.368692566e+00 -1.492001041e+00 2.68 -9.574909482e-01 -1.343347760e+00 -1.471200115e+00 2.70 -9.266389562e-01 -1.316288478e+00 -1.447462935e+00 2.72 -8.964101838e-01 -1.287872510e+00 -1.421331982e+00 2.74 -8.668787327e-01 -1.258395000e+00 -1.393295820e+00 2.76 -8.380988164e-01 -1.228110486e+00 -1.363781395e+00 2.78 -8.100999317e-01 -1.197238509e+00 -1.333158840e+00 2.80 -7.828863358e-01 -1.165967884e+00 -1.301747255e+00 2.82 -7.564467267e-01 -1.134460353e+00 -1.269819674e+00 2.84 -7.307629571e-01 -1.102853706e+00 -1.237607294e+00 2.86 -7.058178943e-01 -1.071264428e+00 -1.205303072e+00 2.88 -6.815832756e-01 -1.039794677e+00 -1.173064766e+00 2.90 -6.580225562e-01 -1.008544667e+00 -1.141017491e+00 2.92 -6.351174304e-01 -9.776049328e-01 -1.109255848e+00 2.94 -6.128529392e-01 -9.470555105e-01 -1.077845678e+00 2.96 -5.912112139e-01 -9.169671961e-01 -1.046826414e+00 2.98 -5.701798203e-01 -8.874025880e-01 -1.016244532e+00 3.00 -5.497548460e-01 -8.584169455e-01 -9.861605932e-01 3.02 -5.299320783e-01 -8.300588839e-01 -9.566140567e-01 3.04 -5.107074723e-01 -8.023709254e-01 -9.276363022e-01 3.06 -4.920771942e-01 -7.753899249e-01 -8.992527711e-01 3.08 -4.740375302e-01 -7.491473847e-01 -8.714836744e-01 3.10 -4.565847614e-01 -7.236696724e-01 -8.443445673e-01 3.12 -4.397150094e-01 -6.989781525e-01 -8.178468049e-01 3.14 -4.234240570e-01 -6.750892439e-01 -7.919978944e-01 3.16 -4.077071458e-01 -6.520143560e-01 -7.668017557e-01 3.18 -3.925587548e-01 -6.297562861e-01 -7.422589005e-01 3.20 -3.779723621e-01 -6.083075592e-01 -7.183665409e-01 3.22 -3.639401912e-01 -5.876562310e-01 -6.951186343e-01 3.24 -3.504529454e-01 -5.677861984e-01 -6.725058736e-01 3.26 -3.374995298e-01 -5.486768941e-01 -6.505156271e-01 3.28 -3.250667647e-01 -5.303029490e-01 -6.291318368e-01 3.30 -3.131390893e-01 -5.126338277e-01 -6.083348764e-01 3.32 -3.017005263e-01 -4.956364653e-01 -5.881059116e-01 3.34 -2.907418330e-01 -4.792848178e-01 -5.684416173e-01 3.36 -2.802545889e-01 -4.635519595e-01 -5.493427516e-01 3.38 -2.702288742e-01 -4.484069637e-01 -5.308098978e-01 3.40 -2.606530506e-01 -4.338145829e-01 -5.128434005e-01 3.42 -2.515135403e-01 -4.197349153e-01 -4.954432837e-01 3.44 -2.427945995e-01 -4.061230602e-01 -4.786091523e-01 3.46 -2.344780920e-01 -3.929310560e-01 -4.623400804e-01 3.48 -2.265432578e-01 -3.801334946e-01 -4.466344857e-01 3.50 -2.189664824e-01 -3.677219104e-01 -4.314899947e-01 3.52 -2.117210622e-01 -3.556886808e-01 -4.169032960e-01 3.54 -2.047778164e-01 -3.440266909e-01 -4.028699873e-01 3.56 -1.981168236e-01 -3.327292834e-01 -3.893844131e-01 3.58 -1.917261145e-01 -3.217902049e-01 -3.764394966e-01 3.60 -1.855931877e-01 -3.112035471e-01 -3.640265657e-01 3.62 -1.797047063e-01 -3.009636848e-01 -3.521351734e-01 3.64 -1.740464157e-01 -2.910652110e-01 -3.407529144e-01 3.66 -1.686030598e-01 -2.815028693e-01 -3.298648051e-01 3.68 -1.633596668e-01 -2.722714837e-01 -3.194514473e-01 3.70 -1.583068726e-01 -2.633658870e-01 -3.094905773e-01 3.72 -1.534370879e-01 -2.547808464e-01 -2.999575947e-01 3.74 -1.487427338e-01 -2.465109889e-01 -2.908253475e-01 3.76 -1.442162180e-01 -2.385507244e-01 -2.820639142e-01 3.78 -1.398499120e-01 -2.308941679e-01 -2.736403849e-01 3.80 -1.356361277e-01 -2.235350615e-01 -2.655186399e-01 3.82 -1.315671406e-01 -2.164666944e-01 -2.576597441e-01 3.84 -1.276363708e-01 -2.096818233e-01 -2.500377316e-01 3.86 -1.238386445e-01 -2.031725916e-01 -2.426431583e-01 3.88 -1.201690452e-01 -1.969304483e-01 -2.354679103e-01 3.90 -1.166228455e-01 -1.909460667e-01 -2.285043707e-01 3.92 -1.131955005e-01 -1.852092628e-01 -2.217453992e-01 3.94 -1.098826409e-01 -1.797089129e-01 -2.151843096e-01 3.96 -1.066800660e-01 -1.744328721e-01 -2.088148479e-01 3.98 -1.035837380e-01 -1.693678917e-01 -2.026311696e-01 4.00 -1.005897751e-01 -1.644995366e-01 -1.966278166e-01 4.02 -9.769444612e-02 -1.598121036e-01 -1.907996941e-01 4.04 -9.489416426e-02 -1.552885386e-01 -1.851420475e-01 4.06 -9.218548162e-02 -1.509122406e-01 -1.796504384e-01 4.08 -8.956508378e-02 -1.466752925e-01 -1.743207215e-01 4.10 -8.702978457e-02 -1.425728746e-01 -1.691490204e-01 4.12 -8.457652096e-02 -1.386003399e-01 -1.641317042e-01 4.14 -8.220234826e-02 -1.347532073e-01 -1.592653640e-01 4.16 -7.990443539e-02 -1.310271559e-01 -1.545467884e-01 4.18 -7.768006036e-02 -1.274180197e-01 -1.499729407e-01 4.20 -7.552660595e-02 -1.239217824e-01 -1.455409348e-01 4.22 -7.344139600e-02 -1.205345722e-01 -1.412480114e-01 4.24 -7.142052639e-02 -1.172526566e-01 -1.370915152e-01 4.26 -6.945968007e-02 -1.140724379e-01 -1.330688708e-01 4.28 -6.755485430e-02 -1.109904480e-01 -1.291775597e-01 4.30 -6.570235486e-02 -1.080033439e-01 -1.254150971e-01 4.32 -6.389878446e-02 -1.051079034e-01 -1.217790084e-01 4.34 -6.214103117e-02 -1.023010206e-01 -1.182668070e-01 4.36 -6.042625700e-02 -9.957970174e-02 -1.148759702e-01 4.38 -5.875188656e-02 -9.694106097e-02 -1.116039176e-01 4.40 -5.711559574e-02 -9.438231658e-02 -1.084479877e-01 4.42 -5.551530050e-02 -9.190078709e-02 -1.054054153e-01 4.44 -5.394914572e-02 -8.949388757e-02 -1.024733097e-01 4.46 -5.241549414e-02 -8.715912609e-02 -9.964863156e-02 4.48 -5.091291535e-02 -8.489379823e-02 -9.692817126e-02 4.50 -4.944017479e-02 -8.269413359e-02 -9.430852652e-02 4.52 -4.799622294e-02 -8.055630660e-02 -9.178608046e-02 4.54 -4.658018445e-02 -7.847674818e-02 -8.935697973e-02 4.56 -4.519134735e-02 -7.645213687e-02 -8.701711274e-02 4.58 -4.382915239e-02 -7.447939005e-02 -8.476208794e-02 4.60 -4.249318234e-02 -7.255565517e-02 -8.258721228e-02 4.62 -4.118306480e-02 -7.067830113e-02 -8.048746975e-02 4.64 -3.989763737e-02 -6.884490966e-02 -7.845749998e-02 4.66 -3.863539660e-02 -6.705326680e-02 -7.649157697e-02 4.68 -3.739508268e-02 -6.530135440e-02 -7.458380859e-02 4.70 -3.617567277e-02 -6.358734175e-02 -7.273066615e-02 4.72 -3.497636570e-02 -6.190957722e-02 -7.093037454e-02 4.74 -3.379656675e-02 -6.026657993e-02 -6.918125065e-02 4.76 -3.263587239e-02 -5.865703155e-02 -6.748166964e-02 4.78 -3.149405501e-02 -5.707976812e-02 -6.583006280e-02 4.80 -3.037104774e-02 -5.553377186e-02 -6.422491553e-02 4.82 -2.926692921e-02 -5.401816314e-02 -6.266476537e-02 4.84 -2.818190834e-02 -5.253219245e-02 -6.114820007e-02 4.86 -2.711630918e-02 -5.107523235e-02 -5.967385578e-02 4.88 -2.607055564e-02 -4.964676958e-02 -5.824041529e-02 4.90 -2.504515642e-02 -4.824639715e-02 -5.684660634e-02 4.92 -2.404068976e-02 -4.687380648e-02 -5.549119996e-02 4.94 -2.305778830e-02 -4.552877956e-02 -5.417300894e-02 4.96 -2.209712395e-02 -4.421118120e-02 -5.289088629e-02 4.98 -2.115939271e-02 -4.292095129e-02 -5.164372376e-02 5.00 -2.024529956e-02 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