# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Byggmastar-J-Nagel-M-Albe-K-et-al--Fe-O # implementation = 2019--Byggmastar-J--Fe-O--LAMMPS--ipr1 # composition = Fe # 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 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 2.301520319e+03 nan nan nan nan 0.62 nan nan nan nan nan 2.008533618e+03 nan nan 2.283284179e+03 nan 0.64 nan nan nan nan nan 1.757974330e+03 nan nan 1.995908651e+03 nan 0.66 nan nan nan nan nan 1.543426205e+03 nan nan 1.749241906e+03 nan 0.68 nan nan nan nan nan 1.359255689e+03 nan nan 1.536813248e+03 nan 0.70 nan 1.947177519e+03 nan nan nan 1.199555295e+03 2.020843585e+03 nan 1.353134938e+03 2.008850340e+03 0.72 nan 1.721618523e+03 nan nan nan 1.059993064e+03 1.789303064e+03 nan 1.194122955e+03 1.778749507e+03 0.74 nan 1.525463806e+03 nan nan nan 9.379936757e+02 1.587387253e+03 nan 1.056415425e+03 1.578064677e+03 0.76 nan 1.354512034e+03 1.979608105e+03 nan nan 8.318683886e+02 1.410581440e+03 2.055686150e+03 9.367964233e+02 1.402569791e+03 0.78 1.999794660e+03 1.204680585e+03 1.767577731e+03 2.000107731e+03 2.000408290e+03 7.398988912e+02 1.255357846e+03 1.836416654e+03 8.322348813e+02 1.249330752e+03 0.80 1.791041413e+03 1.073212990e+03 1.581262299e+03 1.791021231e+03 1.791096126e+03 6.595775459e+02 1.119235422e+03 1.643644331e+03 7.404100883e+02 1.115616862e+03 0.82 1.607235853e+03 9.579918954e+02 1.417282135e+03 1.606626116e+03 1.606394749e+03 5.891224220e+02 9.999719105e+02 1.473580560e+03 6.596743748e+02 9.980112371e+02 0.84 1.444276578e+03 8.562087898e+02 1.272036445e+03 1.443503138e+03 1.443144525e+03 5.267291728e+02 8.953369306e+02 1.322725663e+03 5.887251918e+02 8.936986025e+02 0.86 1.299356573e+03 7.664666223e+02 1.143381977e+03 1.298980254e+03 1.298733828e+03 4.713941192e+02 8.029048494e+02 1.188732204e+03 5.261547544e+02 8.010086973e+02 0.88 1.170341569e+03 6.870056968e+02 1.029074726e+03 1.170572530e+03 1.170540668e+03 4.223246968e+02 7.206295092e+02 1.069727537e+03 4.707414828e+02 7.189148511e+02 0.90 1.055277953e+03 6.164267924e+02 9.269258318e+02 1.056014986e+03 1.056182514e+03 3.787384376e+02 6.474241869e+02 9.639036493e+02 4.215847627e+02 6.466391083e+02 0.92 9.528918376e+02 5.538756815e+02 8.355700759e+02 9.537708711e+02 9.540833094e+02 3.400498422e+02 5.824424164e+02 8.698852189e+02 3.779516993e+02 5.824984378e+02 0.94 8.621535435e+02 4.982818316e+02 7.539378646e+02 8.625599905e+02 8.629369739e+02 3.055211551e+02 5.247955811e+02 7.863247999e+02 3.391603201e+02 5.254164234e+02 0.96 7.809476059e+02 4.488049330e+02 6.813899101e+02 7.809681369e+02 7.813560423e+02 2.747203622e+02 4.736244457e+02 7.115939389e+02 3.046102146e+02 4.742088651e+02 0.98 7.082422046e+02 4.048220829e+02 6.174184677e+02 7.079433763e+02 7.081810652e+02 2.474952420e+02 4.280366218e+02 6.446712679e+02 2.738640140e+02 4.283052726e+02 1.00 6.429123023e+02 3.656455528e+02 5.604127174e+02 6.424736443e+02 6.424841814e+02 2.233545871e+02 3.870422264e+02 5.846395609e+02 2.465333596e+02 3.871184697e+02 1.02 5.840346511e+02 3.305107844e+02 5.089567479e+02 5.836267910e+02 5.833948341e+02 2.016844619e+02 3.500532338e+02 5.305824044e+02 2.221394174e+02 3.500718138e+02 1.04 5.309069098e+02 2.988703106e+02 4.625370893e+02 5.306979660e+02 5.302931965e+02 1.822532455e+02 3.166870162e+02 4.819566472e+02 2.004480221e+02 3.166763199e+02 1.06 4.831147177e+02 2.704331743e+02 4.205152581e+02 4.830919859e+02 4.826495257e+02 1.646471180e+02 2.865533649e+02 4.383830765e+02 1.810750221e+02 2.866945959e+02 1.08 4.401273570e+02 2.449476612e+02 3.824016499e+02 4.402523208e+02 4.399480135e+02 1.485730189e+02 2.593605419e+02 3.992889599e+02 1.636879367e+02 2.597213108e+02 1.10 4.014958907e+02 2.221223046e+02 3.479995568e+02 4.016583232e+02 4.015325493e+02 1.339746858e+02 2.349063307e+02 3.640527157e+02 1.480611375e+02 2.354847528e+02 1.12 3.669237370e+02 2.013686849e+02 3.171521048e+02 3.668825683e+02 3.668694224e+02 1.208421284e+02 2.129133287e+02 3.321325830e+02 1.339859133e+02 2.139341679e+02 1.14 3.354116124e+02 1.823775143e+02 2.893955019e+02 3.352594858e+02 3.353684989e+02 1.090299384e+02 1.932650576e+02 3.029116996e+02 1.212239100e+02 1.946281060e+02 1.16 3.064304947e+02 1.650429604e+02 2.642788264e+02 3.063843680e+02 3.066271860e+02 9.846903615e+01 1.757456073e+02 2.761391723e+02 1.096109718e+02 1.772349836e+02 1.18 2.798405172e+02 1.493596609e+02 2.414785873e+02 2.799916380e+02 2.803231517e+02 8.918285370e+01 1.600242697e+02 2.517159852e+02 9.900582546e+01 1.616173664e+02 1.20 2.555145530e+02 1.353123782e+02 2.205961381e+02 2.558262398e+02 2.562020365e+02 8.092523658e+01 1.457221727e+02 2.295428964e+02 8.934506291e+01 1.475680395e+02 1.22 2.333195048e+02 1.228071293e+02 2.012832113e+02 2.337574573e+02 2.341491807e+02 7.334965644e+01 1.326803998e+02 2.095477808e+02 8.061139216e+01 1.347512753e+02 1.24 2.132077689e+02 1.117646302e+02 1.834596653e+02 2.137209081e+02 2.140891370e+02 6.639790850e+01 1.208144825e+02 1.916149911e+02 7.276645353e+01 1.229144072e+02 1.26 1.952305125e+02 1.019019024e+02 1.671047080e+02 1.956422853e+02 1.959079883e+02 6.003780321e+01 1.100179871e+02 1.755279665e+02 6.572842301e+01 1.119902543e+02 1.28 1.792183361e+02 9.290287292e+01 1.522724288e+02 1.793529142e+02 1.794445182e+02 5.425295641e+01 1.002332127e+02 1.608864208e+02 5.933170403e+01 1.019292597e+02 1.30 1.646028621e+02 8.464027762e+01 1.390259323e+02 1.645119717e+02 1.644489994e+02 4.900980445e+01 9.138889514e+01 1.474751324e+02 5.348024359e+01 9.269834071e+01 1.32 1.512503956e+02 7.698431358e+01 1.271946487e+02 1.509890932e+02 1.507748347e+02 4.429232608e+01 8.336937518e+01 1.352161829e+02 4.810949102e+01 8.428596781e+01 1.34 1.389663260e+02 6.986958618e+01 1.165885686e+02 1.386008620e+02 1.382552140e+02 4.008203020e+01 7.606187823e+01 1.239613778e+02 4.318872827e+01 7.660864570e+01 1.36 1.275985691e+02 6.325245955e+01 1.068965588e+02 1.271754865e+02 1.267535385e+02 3.624466561e+01 6.933439038e+01 1.135748305e+02 3.870077136e+01 6.960489728e+01 1.38 1.170866363e+02 5.712173643e+01 9.800385682e+01 1.166554547e+02 1.162242393e+02 3.273565409e+01 6.309505088e+01 1.039717956e+02 3.464999509e+01 6.323843292e+01 1.40 1.073271460e+02 5.148280845e+01 8.985986095e+01 1.069626400e+02 1.065985541e+02 2.954248343e+01 5.730292805e+01 9.513005871e+01 3.099633880e+01 5.731195763e+01 1.42 9.828801510e+01 4.636070581e+01 8.241851481e+01 9.805530349e+01 9.782354680e+01 2.665618690e+01 5.192677608e+01 8.704140596e+01 2.768379258e+01 5.179383093e+01 1.44 8.996372237e+01 4.177953377e+01 7.563443034e+01 8.986701906e+01 8.977191062e+01 2.406693088e+01 4.691063148e+01 7.965471841e+01 2.470293679e+01 4.669584349e+01 1.46 8.236695699e+01 3.771306702e+01 6.945213115e+01 8.238684383e+01 8.240888944e+01 2.175225818e+01 4.225176058e+01 7.287550533e+01 2.200740590e+01 4.205808290e+01 1.48 7.551352491e+01 3.409690437e+01 6.377559405e+01 7.560983284e+01 7.570863641e+01 1.964894924e+01 3.792202880e+01 6.668943368e+01 1.958115021e+01 3.793721963e+01 1.50 6.934417512e+01 3.080985839e+01 5.852343227e+01 6.947608702e+01 6.961050571e+01 1.772966919e+01 3.391422257e+01 6.105714814e+01 1.741592149e+01 3.434326925e+01 1.52 6.367857398e+01 2.779012812e+01 5.365265502e+01 6.383915584e+01 6.400212066e+01 1.597780890e+01 3.027525889e+01 5.585370917e+01 1.549201038e+01 3.111199044e+01 1.54 5.839061537e+01 2.499783551e+01 4.913792536e+01 5.859554989e+01 5.880278122e+01 1.437835889e+01 2.702706940e+01 5.102155798e+01 1.375044155e+01 2.811322607e+01 1.56 5.346230306e+01 2.241961826e+01 4.490931574e+01 5.370853703e+01 5.395694112e+01 1.290766609e+01 2.410551742e+01 4.655023017e+01 1.215095834e+01 2.533404482e+01 1.58 4.888097141e+01 2.004423608e+01 4.090264875e+01 4.914670229e+01 4.941432903e+01 1.154596323e+01 2.147744493e+01 4.243411068e+01 1.068143325e+01 2.276501984e+01 1.60 4.463948669e+01 1.783829523e+01 3.711173047e+01 4.490094448e+01 4.516387015e+01 1.028650714e+01 1.914498758e+01 3.867021378e+01 9.331491039e+00 2.040011118e+01 1.62 4.073539816e+01 1.578413983e+01 3.353046712e+01 4.096661849e+01 4.119870693e+01 9.121740216e+00 1.703902955e+01 3.525418146e+01 8.093441609e+00 1.823588632e+01 1.64 3.716826458e+01 1.387923903e+01 3.015767267e+01 3.734256394e+01 3.751694804e+01 8.044038113e+00 1.509523150e+01 3.215647531e+01 6.960857234e+00 1.626984873e+01 1.66 3.393514768e+01 1.210989063e+01 2.700418212e+01 3.402882181e+01 3.412163815e+01 7.047108756e+00 1.330822914e+01 2.929875441e+01 5.925697972e+00 1.449805926e+01 1.68 3.102180016e+01 1.046802861e+01 2.409649108e+01 3.102029019e+01 3.101691140e+01 6.127623212e+00 1.167458541e+01 2.665473968e+01 4.980152335e+00 1.291083647e+01 1.70 2.835197131e+01 8.927448816e+00 2.143502281e+01 2.826606128e+01 2.817738968e+01 5.286264543e+00 1.019122714e+01 2.418357751e+01 4.120538863e+00 1.146688022e+01 1.72 2.585571688e+01 7.475705056e+00 1.904562806e+01 2.571335344e+01 2.556768980e+01 4.527140819e+00 8.854097140e+00 2.183504766e+01 3.344081319e+00 1.013420840e+01 1.74 2.347661529e+01 6.119331488e+00 1.697071901e+01 2.331402738e+01 2.314820955e+01 3.854979473e+00 7.656232931e+00 1.960211978e+01 2.646740254e+00 8.890726463e+00 1.76 2.121009040e+01 4.877709629e+00 1.520069995e+01 2.106048318e+01 2.090829336e+01 3.265308424e+00 6.570685086e+00 1.747863614e+01 2.015317925e+00 7.730368722e+00 1.78 1.905021747e+01 3.777559778e+00 1.358910741e+01 1.892265337e+01 1.879337542e+01 2.731123602e+00 5.577621332e+00 1.545935317e+01 1.444296251e+00 6.647581636e+00 1.80 1.698966056e+01 2.831885296e+00 1.210205268e+01 1.689012463e+01 1.678979222e+01 2.243346964e+00 4.669796772e+00 1.354372913e+01 9.291813467e-01 5.637540186e+00 1.82 1.502219566e+01 1.985753820e+00 1.072151358e+01 1.495789651e+01 1.489352570e+01 1.802430003e+00 3.834749162e+00 1.174076380e+01 4.667336907e-01 4.696876067e+00 1.84 1.314695663e+01 1.230771575e+00 9.413493171e+00 1.312378026e+01 1.310076094e+01 1.417826401e+00 3.062256310e+00 1.007293050e+01 5.528964240e-02 3.824400139e+00 1.86 1.137388579e+01 5.720671458e-01 8.172389886e+00 1.139584829e+01 1.141748861e+01 1.085700416e+00 2.348331100e+00 8.574450470e+00 -3.074394188e-01 3.021496414e+00 1.88 9.728276359e+00 -9.769197551e-03 6.994344122e+00 9.793806383e+00 9.857888778e+00 7.995869997e-01 1.689391305e+00 7.250203811e+00 -6.272705737e-01 2.291811701e+00 1.90 8.250077309e+00 -5.326735456e-01 5.875602588e+00 8.348084550e+00 8.443380792e+00 5.513549968e-01 1.082357614e+00 6.099320147e+00 -9.122668089e-01 1.639988812e+00 1.92 6.983208960e+00 -9.976953959e-01 4.813483041e+00 7.092077998e+00 7.197643759e+00 3.315392287e-01 5.247753088e-01 5.127281975e+00 -1.166636328e+00 1.069573347e+00 1.94 5.946580986e+00 -1.407534703e+00 3.807718427e+00 6.040285222e+00 6.131243630e+00 1.301247884e-01 1.489906993e-02 4.259128717e+00 -1.394057598e+00 5.786083952e-01 1.96 5.030166122e+00 -1.773248463e+00 2.861913172e+00 5.102586730e+00 5.173081031e+00 -6.212537755e-02 -4.483237884e-01 3.460583247e+00 -1.597770897e+00 1.409721390e-01 1.98 4.185263621e+00 -2.101136337e+00 1.984545257e+00 4.238862787e+00 4.291252720e+00 -2.518733897e-01 -8.654226299e-01 2.725678457e+00 -1.779985705e+00 -2.561375735e-01 2.00 3.406908796e+00 -2.394144429e+00 1.188656121e+00 3.445211856e+00 3.482878891e+00 -4.414156209e-01 -1.236737777e+00 2.046739144e+00 -1.936321501e+00 -6.158250729e-01 2.02 2.690484713e+00 -2.655002770e+00 4.894112138e-01 2.717857222e+00 2.744992073e+00 -6.279372582e-01 -1.562847537e+00 1.419894825e+00 -2.066577908e+00 -9.409618367e-01 2.04 2.031695783e+00 -2.886241512e+00 -1.004971955e-01 2.053026976e+00 2.074327132e+00 -8.049866066e-01 -1.844004211e+00 8.418741004e-01 -2.172878615e+00 -1.234204813e+00 2.06 1.426543635e+00 -3.090205799e+00 -5.834363046e-01 1.446334546e+00 1.466125457e+00 -9.674386425e-01 -2.086078648e+00 3.097205882e-01 -2.257696430e+00 -1.498013170e+00 2.08 8.713050441e-01 -3.269069451e+00 -1.011668955e+00 8.904889380e-01 9.096728318e-01 -1.113239445e+00 -2.299046448e+00 -1.792104906e-01 -2.324252547e+00 -1.734663618e+00 2.10 3.606372600e-01 -3.424847557e+00 -1.400856508e+00 3.791178315e-01 3.975984030e-01 -1.244956835e+00 -2.486635835e+00 -6.283243256e-01 -2.377768677e+00 -1.943778562e+00 2.12 -1.135773221e-01 -3.559408089e+00 -1.753788250e+00 -9.620020375e-02 -7.882308538e-02 -1.363590560e+00 -2.652426051e+00 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