# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--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 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 8.697457427e+02 nan nan 0.86 8.022112535e+02 nan nan 0.88 7.396549468e+02 nan nan 0.90 6.817242886e+02 nan nan 0.92 6.280908425e+02 8.189036973e+02 nan 0.94 5.784486429e+02 7.600730888e+02 8.402658829e+02 0.96 5.325127250e+02 7.052348325e+02 7.827333953e+02 0.98 4.900177751e+02 6.541294964e+02 7.289049535e+02 1.00 4.507167804e+02 6.065138904e+02 6.785531981e+02 1.02 4.143797288e+02 5.621600818e+02 6.314641765e+02 1.04 3.807924881e+02 5.208544701e+02 5.874365763e+02 1.06 3.497558519e+02 4.823969151e+02 5.462810028e+02 1.08 3.210845452e+02 4.465999167e+02 5.078193518e+02 1.10 2.946062739e+02 4.132878431e+02 4.718841578e+02 1.12 2.701607951e+02 3.822962066e+02 4.383178964e+02 1.14 2.475991231e+02 3.534709803e+02 4.069724166e+02 1.16 2.267828028e+02 3.266679557e+02 3.777084085e+02 1.18 2.075832794e+02 3.017521391e+02 3.503949010e+02 1.20 1.898811374e+02 2.785971833e+02 3.249087849e+02 1.22 1.735654062e+02 2.570848531e+02 3.011343628e+02 1.24 1.585329796e+02 2.371045244e+02 2.789628769e+02 1.26 1.446880771e+02 2.185527116e+02 2.582920825e+02 1.28 1.319417832e+02 2.013326236e+02 2.390259699e+02 1.30 1.202115913e+02 1.853537456e+02 2.210744082e+02 1.32 1.094209160e+02 1.705314485e+02 2.043527965e+02 1.34 9.949866157e+01 1.567866197e+02 1.887817358e+02 1.36 9.037874890e+01 1.440453180e+02 1.742867200e+02 1.38 8.199987640e+01 1.322384482e+02 1.607978446e+02 1.40 7.430523873e+01 1.213014559e+02 1.482495328e+02 1.42 6.724221016e+01 1.111740412e+02 1.365802927e+02 1.44 6.076206028e+01 1.017998877e+02 1.257325516e+02 1.46 5.481966064e+01 9.312641145e+01 1.156523381e+02 1.48 4.937318577e+01 8.510452414e+01 1.062890244e+02 1.50 4.438389105e+01 7.768840991e+01 9.759513146e+01 1.52 3.981592941e+01 7.083531648e+01 8.952614371e+01 1.54 3.563615099e+01 6.450535882e+01 8.204033491e+01 1.56 3.181400671e+01 5.866133500e+01 7.509860290e+01 1.58 2.832130441e+01 5.326855346e+01 6.866431399e+01 1.60 2.513194970e+01 4.829467095e+01 6.270315602e+01 1.62 2.222179598e+01 4.370954055e+01 5.718299951e+01 1.64 1.956850239e+01 3.948506940e+01 5.207374042e+01 1.66 1.715139326e+01 3.559508609e+01 4.734710430e+01 1.68 1.495135620e+01 3.201521393e+01 4.297663487e+01 1.70 1.295076309e+01 2.872275336e+01 3.893761229e+01 1.72 1.113337244e+01 2.569657189e+01 3.520694325e+01 1.74 9.484181638e+00 2.291700108e+01 3.176305799e+01 1.76 7.989333965e+00 2.036573998e+01 2.858581360e+01 1.78 6.636018248e+00 1.802576464e+01 2.565640336e+01 1.80 5.412284322e+00 1.588124342e+01 2.295727192e+01 1.82 4.307076545e+00 1.391745766e+01 2.047203521e+01 1.84 3.310231824e+00 1.212072735e+01 1.818540551e+01 1.86 2.412410975e+00 1.047834160e+01 1.608312122e+01 1.88 1.605035221e+00 8.978493555e+00 1.415188354e+01 1.90 8.802390803e-01 7.610218562e+00 1.237936690e+01 1.92 2.308141121e-01 6.363337334e+00 1.075415187e+01 1.94 -3.498583908e-01 5.228403733e+00 9.265575170e+00 1.96 -8.678860330e-01 4.196654906e+00 7.903678297e+00 1.98 -1.328911311e+00 3.259964597e+00 6.659164433e+00 2.00 -1.738101930e+00 2.410799496e+00 5.523357793e+00 2.02 -2.100185695e+00 1.642178446e+00 4.488165277e+00 2.04 -2.419486188e+00 9.476343045e-01 3.546040317e+00 2.06 -2.699900363e+00 3.211783315e-01 2.689948789e+00 2.08 -2.944858144e+00 -2.427330927e-01 1.913336892e+00 2.10 -3.157495247e+00 -7.492295458e-01 1.210100889e+00 2.12 -3.340699476e+00 -1.203055581e+00 5.745586082e-01 2.14 -3.497129134e+00 -1.608597816e+00 1.422607103e-03 2.16 -3.629230134e+00 -1.969910031e+00 -5.142250456e-01 2.18 -3.739256472e+00 -2.290729799e+00 -9.769839719e-01 2.20 -3.829298752e+00 -2.574512432e+00 -1.391240364e+00 2.22 -3.901280033e+00 -2.824451943e+00 -1.761080769e+00 2.24 -3.956957058e+00 -3.043494393e+00 -2.090278419e+00 2.26 -3.997891431e+00 -3.234355846e+00 -2.382315801e+00 2.28 -4.025495302e+00 -3.399539067e+00 -2.640405662e+00 2.30 -4.041068471e+00 -3.541349079e+00 -2.867510586e+00 2.32 -4.045806883e+00 -3.661907657e+00 -3.066361231e+00 2.34 -4.040810326e+00 -3.763166810e+00 -3.239473307e+00 2.36 -4.027089583e+00 -3.846921342e+00 -3.389163399e+00 2.38 -4.005573087e+00 -3.914820534e+00 -3.517563678e+00 2.40 -3.977113103e+00 -3.968379009e+00 -3.626635600e+00 2.42 -3.942491467e+00 -4.008986842e+00 -3.718182646e+00 2.44 -3.902424923e+00 -4.037918957e+00 -3.793862169e+00 2.46 -3.857570075e+00 -4.056343860e+00 -3.855196406e+00 2.48 -3.808527984e+00 -4.065331753e+00 -3.903582712e+00 2.50 -3.755848350e+00 -4.065860227e+00 -3.940300290e+00 2.52 -3.700023733e+00 -4.058776127e+00 -3.966451331e+00 2.54 -3.641486510e+00 -4.044794235e+00 -3.982957472e+00 2.56 -3.580622784e+00 -4.024571001e+00 -3.990668956e+00 2.58 -3.517694516e+00 -3.998714742e+00 -3.990378589e+00 2.60 -3.453075757e+00 -3.967788865e+00 -3.982825334e+00 2.62 -3.387331803e+00 -3.932314881e+00 -3.968697666e+00 2.64 -3.320547755e+00 -3.892775225e+00 -3.948636736e+00 2.66 -3.252978374e+00 -3.849615898e+00 -3.923239327e+00 2.68 -3.184856379e+00 -3.803248939e+00 -3.893060633e+00 2.70 -3.116394109e+00 -3.754054729e+00 -3.858616860e+00 2.72 -3.047785073e+00 -3.702381576e+00 -3.820387660e+00 2.74 -2.979205383e+00 -3.648538588e+00 -3.778818412e+00 2.76 -2.910815090e+00 -3.592840550e+00 -3.734322357e+00 2.78 -2.842759416e+00 -3.535582055e+00 -3.687282586e+00 2.80 -2.775169896e+00 -3.476994492e+00 -3.638053908e+00 2.82 -2.708165442e+00 -3.417309167e+00 -3.586964576e+00 2.84 -2.641853316e+00 -3.356738231e+00 -3.534317911e+00 2.86 -2.576330042e+00 -3.295476028e+00 -3.480393798e+00 2.88 -2.511682241e+00 -3.233700353e+00 -3.425450082e+00 2.90 -2.447987403e+00 -3.171573636e+00 -3.369723856e+00 2.92 -2.385314601e+00 -3.109244037e+00 -3.313432657e+00 2.94 -2.323725149e+00 -3.046846474e+00 -3.256775555e+00 2.96 -2.263273201e+00 -2.984503584e+00 -3.199934165e+00 2.98 -2.204006309e+00 -2.922326614e+00 -3.143073563e+00 3.00 -2.145965924e+00 -2.860416258e+00 -3.086343126e+00 3.02 -2.089187860e+00 -2.798863437e+00 -3.029877285e+00 3.04 -2.033702709e+00 -2.737750019e+00 -2.973796217e+00 3.06 -1.979536214e+00 -2.677149503e+00 -2.918206455e+00 3.08 -1.926709602e+00 -2.617127646e+00 -2.863201441e+00 3.10 -1.875239871e+00 -2.557743052e+00 -2.808862022e+00 3.12 -1.825140037e+00 -2.499047720e+00 -2.755255154e+00 3.14 -1.776419330e+00 -2.441087552e+00 -2.702247973e+00 3.16 -1.729083351e+00 -2.383902832e+00 -2.649049387e+00 3.18 -1.683134161e+00 -2.327528665e+00 -2.595946875e+00 3.20 -1.638570333e+00 -2.271995390e+00 -2.545781762e+00 3.22 -1.595386920e+00 -2.217328961e+00 -2.496562757e+00 3.24 -1.553575374e+00 -2.163551304e+00 -2.448252343e+00 3.26 -1.513123369e+00 -2.110680648e+00 -2.400842605e+00 3.28 -1.474014565e+00 -2.058731835e+00 -2.354315576e+00 3.30 -1.436228265e+00 -2.007716597e+00 -2.308643534e+00 3.32 -1.399739004e+00 -1.957643834e+00 -2.263789459e+00 3.34 -1.364516046e+00 -1.908519846e+00 -2.219707778e+00 3.36 -1.330522822e+00 -1.860348575e+00 -2.176345520e+00 3.38 -1.297716328e+00 -1.813131807e+00 -2.133643997e+00 3.40 -1.266046532e+00 -1.766869372e+00 -2.091541091e+00 3.42 -1.235455850e+00 -1.721559325e+00 -2.049974113e+00 3.44 -1.205878788e+00 -1.677198117e+00 -2.008883087e+00 3.46 -1.177241864e+00 -1.633780749e+00 -1.968214186e+00 3.48 -1.149463946e+00 -1.591300914e+00 -1.927922924e+00 3.50 -1.122457142e+00 -1.549751134e+00 -1.887976706e+00 3.52 -1.096128395e+00 -1.509122883e+00 -1.848356360e+00 3.54 -1.070381844e+00 -1.469406698e+00 -1.809056456e+00 3.56 -1.045121983e+00 -1.430592286e+00 -1.770084381e+00 3.58 -1.020257494e+00 -1.392668621e+00 -1.731458346e+00 3.60 -9.956719035e-01 -1.355624033e+00 -1.693204674e+00 3.62 -9.649374375e-01 -1.319446290e+00 -1.655354759e+00 3.64 -8.233211861e-01 -1.284122671e+00 -1.617942106e+00 3.66 -4.819278420e-01 -1.249640042e+00 -1.580999769e+00 3.68 -4.194912257e-01 -1.215984912e+00 -1.544558393e+00 3.70 -4.071964343e-01 -1.183143497e+00 -1.508644929e+00 3.72 -3.952559312e-01 -1.151101771e+00 -1.473281987e+00 3.74 -3.836595153e-01 -1.119845517e+00 -1.438487727e+00 3.76 -3.723972687e-01 -1.089360369e+00 -1.404276115e+00 3.78 -3.614595516e-01 -1.059631855e+00 -1.370657409e+00 3.80 -3.508369967e-01 -1.030645434e+00 -1.337638733e+00 3.82 -3.405205032e-01 -1.002331169e+00 -1.305224644e+00 3.84 -3.305012308e-01 -9.698599599e-01 -1.273417630e+00 3.86 -3.207705940e-01 -9.113599551e-01 -1.242218519e+00 3.88 -3.113202555e-01 -8.052707669e-01 -1.211626792e+00 3.90 -3.021421205e-01 -7.231588016e-01 -1.181640814e+00 3.92 -2.932283304e-01 -7.035195206e-01 -1.152258011e+00 3.94 -2.845687887e-01 -6.843808237e-01 -1.123474992e+00 3.96 -2.740982410e-01 -6.657316032e-01 -1.095287650e+00 3.98 -2.468256618e-01 -6.475608760e-01 -1.067691243e+00 4.00 -1.789329275e-01 -6.298577931e-01 -1.040680458e+00 4.02 -1.106633991e-01 -6.126116470e-01 -1.014249478e+00 4.04 -1.371465036e-01 -5.958118790e-01 -9.883920325e-01 4.06 -1.327457646e-01 -5.794480847e-01 -9.631014476e-01 4.08 -1.284829997e-01 -5.635100195e-01 -9.383706945e-01 4.10 -1.243541444e-01 -5.479876028e-01 -9.141924306e-01 4.12 -1.203552327e-01 -5.328709214e-01 -8.905590402e-01 4.14 -1.164823964e-01 -5.181502325e-01 -8.674626702e-01 4.16 -1.127318645e-01 -5.038159660e-01 -8.448952643e-01 4.18 -1.090999620e-01 -4.898587260e-01 -8.228485940e-01 4.20 -1.055831089e-01 -4.762692926e-01 -8.013142872e-01 4.22 -1.021778190e-01 -4.630386218e-01 -7.802838546e-01 4.24 -9.888069847e-02 -4.501578465e-01 -7.597487141e-01 4.26 -9.568844464e-02 -4.376182763e-01 -7.397002129e-01 4.28 -9.259784444e-02 -4.254113970e-01 -7.201296479e-01 4.30 -8.960577290e-02 -4.135288697e-01 -7.010282847e-01 4.32 -8.670919160e-02 -4.019625305e-01 -6.823873745e-01 4.34 -8.390514700e-02 -3.907043885e-01 -6.641981698e-01 4.36 -8.119076884e-02 -3.797466248e-01 -6.464519387e-01 4.38 -7.856326844e-02 -3.690815905e-01 -6.291399779e-01 4.40 -7.601993699e-02 -3.587018054e-01 -6.122536245e-01 4.42 -7.333681323e-02 -3.475663858e-01 -5.941102691e-01 4.44 -6.778087606e-02 -3.228469033e-01 -5.538483042e-01 4.46 -5.299821887e-02 -2.543282357e-01 -4.414075479e-01 4.48 -2.459295574e-02 -1.197706433e-01 -2.149436869e-01 4.50 -1.012702936e-24 -4.226096843e-23 -3.741375166e-23 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 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