# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = Cr3Fe # 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 1.106143561e+03 nan nan 0.80 1.021290898e+03 nan nan 0.82 9.426368912e+02 nan nan 0.84 8.697457423e+02 1.099967146e+03 nan 0.86 8.022112531e+02 1.022209991e+03 1.112498988e+03 0.88 7.396549465e+02 9.496672429e+02 1.037579596e+03 0.90 6.817242883e+02 8.820033763e+02 9.674243841e+02 0.92 6.280908422e+02 8.189036971e+02 9.017439942e+02 0.94 5.784486427e+02 7.600730885e+02 8.402658825e+02 0.96 5.325127247e+02 7.052348322e+02 7.827333950e+02 0.98 4.900177749e+02 6.541294962e+02 7.289049532e+02 1.00 4.507167802e+02 6.065138901e+02 6.785531978e+02 1.02 4.143797287e+02 5.621600816e+02 6.314641763e+02 1.04 3.807924879e+02 5.208544699e+02 5.874365761e+02 1.06 3.497558518e+02 4.823969149e+02 5.462810026e+02 1.08 3.210845450e+02 4.465999165e+02 5.078193516e+02 1.10 2.946062738e+02 4.132878430e+02 4.718841576e+02 1.12 2.701607950e+02 3.822962065e+02 4.383178962e+02 1.14 2.475991230e+02 3.534709801e+02 4.069724164e+02 1.16 2.267828027e+02 3.266679556e+02 3.777084084e+02 1.18 2.075832793e+02 3.017521390e+02 3.503949009e+02 1.20 1.898811373e+02 2.785971832e+02 3.249087848e+02 1.22 1.735654061e+02 2.570848530e+02 3.011343627e+02 1.24 1.585329795e+02 2.371045243e+02 2.789628768e+02 1.26 1.446880770e+02 2.185527116e+02 2.582920824e+02 1.28 1.319417831e+02 2.013326235e+02 2.390259698e+02 1.30 1.202115912e+02 1.853537455e+02 2.210744081e+02 1.32 1.094209160e+02 1.705314484e+02 2.043527964e+02 1.34 9.949866153e+01 1.567866196e+02 1.887817357e+02 1.36 9.037874886e+01 1.440453179e+02 1.742867199e+02 1.38 8.199987637e+01 1.322384481e+02 1.607978446e+02 1.40 7.430523870e+01 1.213014559e+02 1.482495328e+02 1.42 6.724221013e+01 1.111740411e+02 1.365802927e+02 1.44 6.076206026e+01 1.017998876e+02 1.257325516e+02 1.46 5.481966062e+01 9.312641141e+01 1.156523380e+02 1.48 4.937318575e+01 8.510452409e+01 1.062890244e+02 1.50 4.438389103e+01 7.768840987e+01 9.759513141e+01 1.52 3.981592939e+01 7.083531644e+01 8.952614367e+01 1.54 3.563615097e+01 6.450535879e+01 8.204033488e+01 1.56 3.181400669e+01 5.866133497e+01 7.509860286e+01 1.58 2.832130440e+01 5.326855344e+01 6.866431396e+01 1.60 2.513194969e+01 4.829467093e+01 6.270315599e+01 1.62 2.222179597e+01 4.370954052e+01 5.718299947e+01 1.64 1.956850238e+01 3.948506939e+01 5.207374040e+01 1.66 1.715139325e+01 3.559508607e+01 4.734710428e+01 1.68 1.495135619e+01 3.201521392e+01 4.297663486e+01 1.70 1.295076309e+01 2.872275335e+01 3.893761227e+01 1.72 1.113337243e+01 2.569657188e+01 3.520694324e+01 1.74 9.484181633e+00 2.291700107e+01 3.176305797e+01 1.76 7.989333967e+00 2.036573997e+01 2.858581359e+01 1.78 6.636018243e+00 1.802576463e+01 2.565640335e+01 1.80 5.412284320e+00 1.588124342e+01 2.295727191e+01 1.82 4.307076541e+00 1.391745765e+01 2.047203520e+01 1.84 3.310231821e+00 1.212072734e+01 1.818540550e+01 1.86 2.412410971e+00 1.047834160e+01 1.608312121e+01 1.88 1.605035218e+00 8.978493550e+00 1.415188354e+01 1.90 8.802390776e-01 7.610218557e+00 1.237936690e+01 1.92 2.308141098e-01 6.363337330e+00 1.075415186e+01 1.94 -3.498583925e-01 5.228403730e+00 9.265575165e+00 1.96 -8.678860348e-01 4.196654901e+00 7.903678291e+00 1.98 -1.328911313e+00 3.259964594e+00 6.659164429e+00 2.00 -1.738101931e+00 2.410799493e+00 5.523357787e+00 2.02 -2.100185696e+00 1.642178443e+00 4.488165274e+00 2.04 -2.419486187e+00 9.476343019e-01 3.546040314e+00 2.06 -2.699900364e+00 3.211783300e-01 2.689948787e+00 2.08 -2.944858145e+00 -2.427330941e-01 1.913336890e+00 2.10 -3.157495248e+00 -7.492295468e-01 1.210100888e+00 2.12 -3.340699477e+00 -1.203055581e+00 5.745586072e-01 2.14 -3.497129135e+00 -1.608597816e+00 1.422605986e-03 2.16 -3.629230141e+00 -1.969910055e+00 -5.142250814e-01 2.18 -3.739256472e+00 -2.290729799e+00 -9.769839725e-01 2.20 -3.829298753e+00 -2.574512432e+00 -1.391240364e+00 2.22 -3.901280036e+00 -2.824451943e+00 -1.761080769e+00 2.24 -3.956957059e+00 -3.043494392e+00 -2.090278419e+00 2.26 -3.997891062e+00 -3.234355846e+00 -2.382315801e+00 2.28 -4.025447706e+00 -3.399539066e+00 -2.640405662e+00 2.30 -4.040758391e+00 -3.541349079e+00 -2.867510586e+00 2.32 -4.045393255e+00 -3.661907657e+00 -3.066361231e+00 2.34 -4.040402028e+00 -3.763166810e+00 -3.239473307e+00 2.36 -4.026687105e+00 -3.846921342e+00 -3.389163399e+00 2.38 -4.005176859e+00 -3.914820534e+00 -3.517563678e+00 2.40 -3.976723500e+00 -3.968378859e+00 -3.626635600e+00 2.42 -3.942108813e+00 -4.008979200e+00 -3.718182646e+00 2.44 -3.902049497e+00 -4.037877534e+00 -3.793862169e+00 2.46 -3.857202112e+00 -4.056289783e+00 -3.855196406e+00 2.48 -3.808167680e+00 -4.065278197e+00 -3.903582711e+00 2.50 -3.755495865e+00 -4.065807260e+00 -3.940300289e+00 2.52 -3.699679196e+00 -4.058723812e+00 -3.966451331e+00 2.54 -3.641150017e+00 -4.044742628e+00 -3.982957472e+00 2.56 -3.580303175e+00 -4.024520151e+00 -3.990668955e+00 2.58 -3.517501008e+00 -3.998664692e+00 -3.990378589e+00 2.60 -3.453075757e+00 -3.967739654e+00 -3.982825334e+00 2.62 -3.387331803e+00 -3.932266541e+00 -3.968697666e+00 2.64 -3.320547755e+00 -3.892727784e+00 -3.948636735e+00 2.66 -3.252978374e+00 -3.849569380e+00 -3.923239326e+00 2.68 -3.184856379e+00 -3.803203363e+00 -3.893060633e+00 2.70 -3.116394109e+00 -3.754010118e+00 -3.858616860e+00 2.72 -3.047785073e+00 -3.702340541e+00 -3.820387660e+00 2.74 -2.979205383e+00 -3.648518064e+00 -3.778818412e+00 2.76 -2.910815090e+00 -3.592840549e+00 -3.734322345e+00 2.78 -2.842759416e+00 -3.535582055e+00 -3.687179415e+00 2.80 -2.775169896e+00 -3.476994492e+00 -3.636815448e+00 2.82 -2.708165442e+00 -3.417309167e+00 -3.582680581e+00 2.84 -2.641853316e+00 -3.356738231e+00 -3.529314282e+00 2.86 -2.576330042e+00 -3.295476027e+00 -3.475479352e+00 2.88 -2.511682241e+00 -3.233700353e+00 -3.420626041e+00 2.90 -2.447987402e+00 -3.171573636e+00 -3.364991192e+00 2.92 -2.385314601e+00 -3.109244037e+00 -3.308792110e+00 2.94 -2.323725149e+00 -3.046846474e+00 -3.252227655e+00 2.96 -2.263273201e+00 -2.984503584e+00 -3.195479245e+00 2.98 -2.204006309e+00 -2.922326614e+00 -3.138711777e+00 3.00 -2.145965924e+00 -2.860416258e+00 -3.082074461e+00 3.02 -2.089187860e+00 -2.798863436e+00 -3.025701579e+00 3.04 -2.033702709e+00 -2.737750019e+00 -2.969713166e+00 3.06 -1.979536214e+00 -2.677149503e+00 -2.914215628e+00 3.08 -1.926709602e+00 -2.617127646e+00 -2.859302291e+00 3.10 -1.875239871e+00 -2.557743052e+00 -2.805053892e+00 3.12 -1.825140037e+00 -2.499047719e+00 -2.751539020e+00 3.14 -1.776419330e+00 -2.441087552e+00 -2.698814500e+00 3.16 -1.729083351e+00 -2.383902832e+00 -2.646925738e+00 3.18 -1.683134161e+00 -2.327528665e+00 -2.595907017e+00 3.20 -1.637424170e+00 -2.271995390e+00 -2.545781762e+00 3.22 -1.561772204e+00 -2.217328960e+00 -2.496562757e+00 3.24 -1.227532163e+00 -2.163551303e+00 -2.448252343e+00 3.26 -8.039499419e-01 -2.110680648e+00 -2.400842605e+00 3.28 -7.581614139e-01 -2.058731834e+00 -2.354315576e+00 3.30 -7.361730857e-01 -2.007716597e+00 -2.308643533e+00 3.32 -7.148071129e-01 -1.957643833e+00 -2.263789459e+00 3.34 -6.940469008e-01 -1.908519846e+00 -2.219707778e+00 3.36 -6.738763903e-01 -1.860348575e+00 -2.176345520e+00 3.38 -6.542799115e-01 -1.813131306e+00 -2.133643996e+00 3.40 -6.352421161e-01 -1.763684310e+00 -2.091541091e+00 3.42 -6.167479522e-01 -1.683085531e+00 -2.049974113e+00 3.44 -5.987826593e-01 -1.520325602e+00 -2.008883087e+00 3.46 -5.813317709e-01 -1.315317334e+00 -1.968214186e+00 3.48 -5.643811193e-01 -1.271376949e+00 -1.927922924e+00 3.50 -5.476959962e-01 -1.238621163e+00 -1.887976706e+00 3.52 -5.205467728e-01 -1.206593631e+00 -1.848356359e+00 3.54 -4.419069727e-01 -1.175286072e+00 -1.809056456e+00 3.56 -2.739810474e-01 -1.144689635e+00 -1.770084381e+00 3.58 -2.872269861e-01 -1.114794962e+00 -1.731458346e+00 3.60 -2.783156412e-01 -1.085592259e+00 -1.693204674e+00 3.62 -2.696601939e-01 -1.057071351e+00 -1.655354759e+00 3.64 -2.612548785e-01 -1.029221737e+00 -1.617942106e+00 3.66 -2.530939340e-01 -1.002032641e+00 -1.580999769e+00 3.68 -2.451716154e-01 -9.754930588e-01 -1.544558393e+00 3.70 -2.374822057e-01 -9.495917977e-01 -1.508644929e+00 3.72 -2.300200253e-01 -9.243175168e-01 -1.473281987e+00 3.74 -2.227794411e-01 -8.996587619e-01 -1.438487727e+00 3.76 -2.157548747e-01 -8.756039975e-01 -1.404276115e+00 3.78 -2.089408093e-01 -8.521416366e-01 -1.370657409e+00 3.80 -2.023317961e-01 -8.292600672e-01 -1.337638733e+00 3.82 -1.959224599e-01 -8.069476766e-01 -1.305224644e+00 3.84 -1.897075040e-01 -7.851928734e-01 -1.273417630e+00 3.86 -1.836817142e-01 -7.639841077e-01 -1.242218519e+00 3.88 -1.778399627e-01 -7.433098888e-01 -1.211626792e+00 3.90 -1.721772111e-01 -7.231588015e-01 -1.181640814e+00 3.92 -1.662064348e-01 -7.014964555e-01 -1.149201898e+00 3.94 -1.539580538e-01 -6.531380862e-01 -1.075990417e+00 3.96 -1.213690816e-01 -5.180724245e-01 -8.679163011e-01 3.98 -5.772178579e-02 -2.487013376e-01 -4.361086089e-01 4.00 -2.438779514e-24 -6.073591679e-23 -6.627218599e-23 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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