# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Fe # implementation = 2022--Mahata-A--Al-Fe--LAMMPS--ipr1 # composition = Al # 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 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 3.730014848e+02 nan nan nan nan 0.70 nan nan nan nan nan 3.421651734e+02 nan nan nan nan 0.72 nan nan nan nan nan 3.143971469e+02 nan nan 3.843004882e+02 nan 0.74 nan nan nan nan nan 2.893359939e+02 nan nan 3.519600956e+02 nan 0.76 nan nan nan nan nan 2.666692264e+02 nan nan 3.227605667e+02 nan 0.78 nan 5.599338125e+02 nan nan nan 2.461259320e+02 nan nan 2.963727225e+02 nan 0.80 nan 5.167948403e+02 nan nan nan 2.274705999e+02 4.359103692e+02 nan 2.724993257e+02 3.699930922e+02 0.82 nan 4.776025102e+02 nan nan nan 2.104979392e+02 4.020812065e+02 nan 2.508366067e+02 3.412124362e+02 0.84 nan 4.412538290e+02 nan nan nan 1.950285138e+02 3.708382630e+02 nan 2.307788251e+02 3.150177281e+02 0.86 nan 4.073497165e+02 5.288552456e+02 nan nan 1.809050683e+02 3.420768694e+02 nan 2.121903973e+02 2.911579403e+02 0.88 5.176047174e+02 3.758990221e+02 4.913253846e+02 5.178047077e+02 5.180046980e+02 1.679894238e+02 3.156623382e+02 4.866935507e+02 1.950439920e+02 2.694043860e+02 0.90 4.819044333e+02 3.468075617e+02 4.562322856e+02 4.821004491e+02 4.822964650e+02 1.561598520e+02 2.914431882e+02 4.528929887e+02 1.792831282e+02 2.495499252e+02 0.92 4.491372940e+02 3.193652407e+02 4.235222756e+02 4.493294036e+02 4.495215132e+02 1.453088505e+02 2.692608609e+02 4.218836212e+02 1.648332645e+02 2.314077415e+02 0.94 4.190199886e+02 2.934938365e+02 3.931399920e+02 4.192082591e+02 4.193965297e+02 1.353412495e+02 2.489564805e+02 3.933948987e+02 1.516097926e+02 2.148098795e+02 0.96 3.913007363e+02 2.693167045e+02 3.649950599e+02 3.914852340e+02 3.916697317e+02 1.261726019e+02 2.302711986e+02 3.671864129e+02 1.395236949e+02 1.996056826e+02 0.98 3.657553243e+02 2.468762546e+02 3.389748154e+02 3.659361142e+02 3.661169041e+02 1.177278056e+02 2.129382745e+02 3.429096929e+02 1.284854708e+02 1.856602159e+02 1.00 3.421856249e+02 2.261581754e+02 3.149549927e+02 3.423627712e+02 3.425399175e+02 1.099405679e+02 1.969032973e+02 3.196712278e+02 1.184082700e+02 1.728537006e+02 1.02 3.196612669e+02 2.070151120e+02 2.923029958e+02 3.198348327e+02 3.200083986e+02 1.025005984e+02 1.818508634e+02 2.972393659e+02 1.090207633e+02 1.607023729e+02 1.04 2.976109467e+02 1.893169053e+02 2.706120626e+02 2.977809943e+02 2.979510418e+02 9.521735690e+01 1.675711788e+02 2.755935432e+02 1.001416481e+02 1.489040683e+02 1.06 2.763213692e+02 1.730232151e+02 2.500388208e+02 2.764879597e+02 2.766545501e+02 8.818635109e+01 1.541312350e+02 2.549378855e+02 9.180548997e+01 1.375875613e+02 1.08 2.559864820e+02 1.580721985e+02 2.306730716e+02 2.561496755e+02 2.563128691e+02 8.147220239e+01 1.415614803e+02 2.353993024e+02 8.402572472e+01 1.268370231e+02 1.10 2.367276705e+02 1.443884725e+02 2.125538858e+02 2.368875266e+02 2.370473826e+02 7.511536937e+01 1.298651755e+02 2.170459850e+02 7.680010171e+01 1.167019457e+02 1.12 2.186113080e+02 1.318891645e+02 1.956831774e+02 2.187678849e+02 2.189244618e+02 6.913799116e+01 1.190261308e+02 1.999024441e+02 7.011525538e+01 1.072057437e+02 1.14 2.016625834e+02 1.204883022e+02 1.800362243e+02 2.018159387e+02 2.019692939e+02 6.354849241e+01 1.090146458e+02 1.839612604e+02 6.395020055e+01 9.835250223e+01 1.16 1.858763701e+02 1.100999400e+02 1.655697836e+02 1.860265602e+02 1.861767503e+02 5.834520246e+01 9.979204179e+01 1.691922239e+02 5.827898899e+01 9.013225652e+01 1.18 1.712257187e+02 1.006403249e+02 1.522283041e+02 1.713727995e+02 1.715198802e+02 5.351918393e+01 9.131409100e+01 1.555493985e+02 5.307270930e+01 8.252509749e+01 1.20 1.576684602e+02 9.202933955e+01 1.399486413e+02 1.578124864e+02 1.579565125e+02 4.905642910e+01 8.353358261e+01 1.429765414e+02 4.830097556e+01 7.550434685e+01 1.22 1.451523017e+02 8.419140646e+01 1.286635978e+02 1.452933272e+02 1.454343526e+02 4.493955027e+01 7.640221836e+01 1.314112237e+02 4.393301968e+01 6.903899345e+01 1.24 1.336187242e+02 7.705599457e+01 1.183045439e+02 1.337568022e+02 1.338948801e+02 4.114907732e+01 6.987198660e+01 1.207879247e+02 3.993847684e+01 6.309554423e+01 1.26 1.230059337e+02 7.055783699e+01 1.088033218e+02 1.231411164e+02 1.232762991e+02 3.766444264e+01 6.389613503e+01 1.110403223e+02 3.628793581e+01 5.763941423e+01 1.28 1.132510621e+02 6.463694311e+01 1.000935957e+02 1.133834009e+02 1.135157398e+02 3.446471612e+01 5.842983489e+01 1.021029545e+02 3.295330851e+01 5.263595339e+01 1.30 1.042917799e+02 5.923846838e+01 9.211177431e+01 1.044213256e+02 1.045508712e+02 3.152914377e+01 5.343061076e+01 9.391239205e+01 2.990806273e+01 4.805118946e+01 1.32 9.606745003e+01 5.431248899e+01 8.479760809e+01 9.619425228e+01 9.632105452e+01 2.883753297e+01 4.885859353e+01 8.640803401e+01 2.712735361e+01 4.385234979e+01 1.34 8.851992270e+01 4.981371739e+01 7.809453949e+01 8.864403058e+01 8.876813845e+01 2.637051823e+01 4.467664162e+01 7.953261432e+01 2.458807943e+01 4.000821166e+01 1.36 8.159405582e+01 4.570118444e+01 7.194986982e+01 8.171551757e+01 8.183697932e+01 2.410973515e+01 4.085036573e+01 7.323249020e+01 2.226888224e+01 3.648932210e+01 1.38 7.523802491e+01 4.193790751e+01 6.631479098e+01 7.535688801e+01 7.547575111e+01 2.203792411e+01 3.734808437e+01 6.745776701e+01 2.015010919e+01 3.326811847e+01 1.40 6.940347407e+01 3.849055781e+01 6.114432001e+01 6.951978524e+01 6.963609641e+01 2.013898094e+01 3.414073095e+01 6.216230329e+01 1.821374568e+01 3.031897462e+01 1.42 6.404554983e+01 3.532913646e+01 5.639716632e+01 6.415935503e+01 6.427316023e+01 1.839796840e+01 3.120172879e+01 5.730362968e+01 1.644332632e+01 2.761819242e+01 1.44 5.912284861e+01 3.242666529e+01 5.203555347e+01 5.923419307e+01 5.934553754e+01 1.680109885e+01 2.850684603e+01 5.284280828e+01 1.482383843e+01 2.514395380e+01 1.46 5.459730426e+01 2.975889643e+01 4.802501336e+01 5.470623249e+01 5.481516072e+01 1.533569690e+01 2.603403962e+01 4.874425233e+01 1.334162409e+01 2.287624558e+01 1.48 5.043403407e+01 2.730404264e+01 4.433416506e+01 5.054058985e+01 5.064714562e+01 1.399014822e+01 2.376329527e+01 4.497552208e+01 1.198428042e+01 2.079676620e+01 1.50 4.660115878e+01 2.504252924e+01 4.093448824e+01 4.670538518e+01 4.680961158e+01 1.275383960e+01 2.167646801e+01 4.150710805e+01 1.074056075e+01 1.888882147e+01 1.52 4.306960793e+01 2.295676778e+01 3.780009794e+01 4.317154734e+01 4.327348676e+01 1.161709417e+01 1.975712714e+01 3.831221064e+01 9.600278235e+00 1.713721482e+01 1.54 3.981291877e+01 2.103095052e+01 3.490752553e+01 3.991261289e+01 4.001230701e+01 1.057110435e+01 1.799040761e+01 3.536652203e+01 8.554207526e+00 1.552813583e+01 1.56 3.680703561e+01 1.925086506e+01 3.223550947e+01 3.690452545e+01 3.700201530e+01 9.607865035e+00 1.636286715e+01 3.264801504e+01 7.593992386e+00 1.404905028e+01 1.58 3.403011340e+01 1.760372740e+01 2.976479750e+01 3.412543933e+01 3.422076525e+01 8.720108115e+00 1.486234512e+01 3.013674209e+01 6.712066742e+00 1.268859346e+01 1.60 3.146232951e+01 1.607803239e+01 2.747796209e+01 3.155553121e+01 3.164873291e+01 7.901239755e+00 1.347783858e+01 2.781464568e+01 5.901582177e+00 1.143646815e+01 1.62 2.908570445e+01 1.466341995e+01 2.535922921e+01 2.917682097e+01 2.926793750e+01 7.145280837e+00 1.219939274e+01 2.566538134e+01 5.156340900e+00 1.028334116e+01 1.64 2.688393367e+01 1.335055547e+01 2.339432086e+01 2.697300343e+01 2.706207319e+01 6.446811195e+00 1.101800056e+01 2.367415331e+01 4.470734188e+00 9.220741532e+00 1.66 2.484223210e+01 1.213102334e+01 2.157031079e+01 2.492929288e+01 2.501635366e+01 5.800917765e+00 9.925511036e+00 2.182756480e+01 3.839686092e+00 8.240978692e+00 1.68 2.294719088e+01 1.099723192e+01 1.987549308e+01 2.303227985e+01 2.311736882e+01 5.203146716e+00 8.914545715e+00 2.011348152e+01 3.258602112e+00 7.337069548e+00 1.70 2.118664610e+01 9.942328916e+00 1.829926285e+01 2.126979981e+01 2.135295351e+01 4.649459582e+00 7.978423064e+00 1.852090755e+01 2.723322604e+00 6.502671764e+00 1.72 1.954955869e+01 8.960126003e+00 1.683200823e+01 1.963081309e+01 1.971206749e+01 4.136193140e+00 7.111089962e+00 1.703987297e+01 2.230080516e+00 5.732022674e+00 1.74 1.802590555e+01 8.045031628e+00 1.546501293e+01 1.810529601e+01 1.818468646e+01 3.660023036e+00 6.307059935e+00 1.566133235e+01 1.775463197e+00 5.019883815e+00 1.76 1.660658067e+01 7.191991054e+00 1.419036831e+01 1.668414195e+01 1.676170324e+01 3.217930799e+00 5.561357433e+00 1.437707345e+01 1.356377873e+00 4.361490560e+00 1.78 1.528330592e+01 6.396432845e+00 1.300089445e+01 1.535907224e+01 1.543483856e+01 2.807174138e+00 4.869467709e+00 1.317963505e+01 9.700205191e-01 3.752506623e+00 1.80 1.404855064e+01 5.654221006e+00 1.189006907e+01 1.412255563e+01 1.419656061e+01 2.425259788e+00 4.227291710e+00 1.206223333e+01 6.138478009e-01 3.188982999e+00 1.82 1.289545923e+01 4.961612134e+00 1.085196381e+01 1.296773596e+01 1.304001269e+01 2.069919412e+00 3.631102449e+00 1.101869582e+01 2.855517714e-01 2.667320971e+00 1.84 1.181778618e+01 4.315216902e+00 9.881186979e+00 1.188836719e+01 1.195894820e+01 1.739088041e+00 3.077494426e+00 1.004340233e+01 -1.696339577e-02 2.184238874e+00 1.86 1.080983770e+01 3.711957879e+00 8.972832177e+00 1.087875497e+01 1.094767224e+01 1.430884485e+00 2.563346338e+00 9.131231944e+00 -2.956102493e-01 1.736742176e+00 1.88 9.866419373e+00 3.149014383e+00 8.122432197e+00 9.933704361e+00 1.000098935e+01 1.143593870e+00 2.085795247e+00 8.277515734e+00 -5.521464096e-01 1.322096664e+00 1.90 8.982789222e+00 2.623790580e+00 7.325917580e+00 9.048472855e+00 9.114156488e+00 8.756519407e-01 1.642213569e+00 7.477994265e+00 -7.881896332e-01 9.378043119e-01 1.92 8.154615607e+00 2.133896240e+00 6.579579391e+00 8.218728297e+00 8.282840987e+00 6.256310098e-01 1.230188381e+00 6.728779614e+00 -1.005229766e+00 5.815816469e-01 1.94 7.377939458e+00 1.677129440e+00 5.880035701e+00 7.440511106e+00 7.503082754e+00 3.922273402e-01 8.475027598e-01 6.026321264e+00 -1.204639553e+00 2.513402905e-01 1.96 6.649140358e+00 1.251460864e+00 5.224200547e+00 6.710200365e+00 6.771260371e+00 1.742498193e-01 4.921189566e-01 5.367375503e+00 -1.387684406e+00 -5.483053188e-02 1.98 5.964906093e+00 8.550194905e-01 4.609244451e+00 6.024483362e+00 6.084060632e+00 -2.939021114e-02 1.621631921e-01 4.748977901e+00 -1.555531243e+00 -3.386797260e-01 2.00 5.322205213e+00 4.860795412e-01 4.032556694e+00 5.380328165e+00 5.438451116e+00 -2.196881138e-01 -1.440881025e-01 4.168418527e+00 -1.709256713e+00 -6.018085209e-01 2.02 4.718262370e+00 1.430481982e-01 3.491725447e+00 4.774958942e+00 4.831655515e+00 -3.975539376e-01 -4.282207468e-01 3.623219603e+00 -1.849860317e+00 -8.456832550e-01 2.04 4.150536013e+00 -1.755545544e-01 2.984521632e+00 4.205833673e+00 4.261131334e+00 -5.638162069e-01 -6.916941376e-01 3.111115299e+00 -1.978280667e+00 -1.071646951e+00 2.06 3.616698275e+00 -4.711215136e-01 2.508884304e+00 3.670624025e+00 3.724549776e+00 -7.192553007e-01 -9.358515397e-01 2.630033447e+00 -2.095397656e+00 -1.280929775e+00 2.08 3.114616731e+00 -7.449669615e-01 2.062907328e+00 3.167197115e+00 3.219777499e+00 -8.646778131e-01 -1.161929478e+00 2.178078936e+00 -2.202022088e+00 -1.474658536e+00 2.10 2.642337867e+00 -9.983312264e-01 1.644827250e+00 2.693598978e+00 2.744860089e+00 -1.000939003e+00 -1.371066308e+00 1.753518629e+00 -2.298856708e+00 -1.653865308e+00 2.12 2.198072047e+00 -1.232384936e+00 1.253012216e+00 2.248039534e+00 2.298007021e+00 -1.128798575e+00 -1.564310068e+00 1.354767596e+00 -2.386408355e+00 -1.819495284e+00 2.14 1.780179817e+00 -1.448233001e+00 8.859518198e-01 1.828878892e+00 1.877577966e+00 -1.248413252e+00 -1.742626606e+00 9.803765587e-01 -2.465269169e+00 -1.972413943e+00 2.16 1.387159410e+00 -1.646918341e+00 5.422478117e-01 1.434614853e+00 1.482070297e+00 -1.359603378e+00 -1.906910694e+00 6.290203765e-01 -2.536130167e+00 -2.113413592e+00 2.18 1.017635299e+00 -1.829425397e+00 2.206055329e-01 1.063871469e+00 1.110107639e+00 -1.463302153e+00 -2.057993777e+00 2.994874905e-01 -2.599466687e+00 -2.243219376e+00 2.20 6.703477255e-01 -1.996683413e+00 -8.017395498e-02 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