# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Bullens-J-et-al--Fe-Cr-W # implementation = 2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1 # composition = FeW # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 2.713051897e+03 2.713051897e+03 nan nan 0.76 nan nan nan nan 2.466701599e+03 2.466701599e+03 nan nan 0.78 nan nan nan nan 2.247065103e+03 2.247065103e+03 nan nan 0.80 nan nan nan nan 2.050192558e+03 2.050192558e+03 nan nan 0.82 nan nan nan nan 1.872767221e+03 1.872767221e+03 nan nan 0.84 nan nan nan nan 1.712627750e+03 1.712627750e+03 nan nan 0.86 2.619328876e+03 2.619328876e+03 nan nan 1.568179559e+03 1.568179559e+03 nan nan 0.88 2.414956008e+03 2.414956008e+03 nan nan 1.437953731e+03 1.437953731e+03 nan nan 0.90 2.228696617e+03 2.228696617e+03 nan nan 1.320522520e+03 1.320522520e+03 nan nan 0.92 2.057832931e+03 2.057832931e+03 nan nan 1.214447059e+03 1.214447059e+03 nan nan 0.94 1.900792684e+03 1.900792684e+03 nan nan 1.118475874e+03 1.118475874e+03 nan nan 0.96 1.756308128e+03 1.756308128e+03 2.409657721e+03 2.409657721e+03 1.031554367e+03 1.031554367e+03 2.562676812e+03 2.562676812e+03 0.98 1.623401169e+03 1.623401169e+03 2.237425166e+03 2.237425166e+03 9.526870975e+02 9.526870975e+02 2.375576990e+03 2.375576990e+03 1.00 1.501210117e+03 1.501210117e+03 2.079757220e+03 2.079757220e+03 8.808790147e+02 8.808790147e+02 2.204073142e+03 2.204073142e+03 1.02 1.388892477e+03 1.388892477e+03 1.934681590e+03 1.934681590e+03 8.151439282e+02 8.151439282e+02 2.046596717e+03 2.046596717e+03 1.04 1.285636948e+03 1.285636948e+03 1.800376872e+03 1.800376872e+03 7.545982584e+02 7.545982584e+02 1.901725438e+03 1.901725438e+03 1.06 1.190544518e+03 1.190544518e+03 1.675220219e+03 1.675220219e+03 6.984498982e+02 6.984498982e+02 1.768208631e+03 1.768208631e+03 1.08 1.102810101e+03 1.102810101e+03 1.558262111e+03 1.558262111e+03 6.462394311e+02 6.462394311e+02 1.644847554e+03 1.644847554e+03 1.10 1.021721300e+03 1.021721300e+03 1.448886485e+03 1.448886485e+03 5.976746663e+02 5.976746663e+02 1.530554043e+03 1.530554043e+03 1.12 9.466060492e+02 9.466060492e+02 1.346555551e+03 1.346555551e+03 5.525073297e+02 5.525073297e+02 1.424282512e+03 1.424282512e+03 1.14 8.768117202e+02 8.768117202e+02 1.250817628e+03 1.250817628e+03 5.105396532e+02 5.105396532e+02 1.325015057e+03 1.325015057e+03 1.16 8.117324662e+02 8.117324662e+02 1.161242844e+03 1.161242844e+03 4.715775335e+02 4.715775335e+02 1.232087256e+03 1.232087256e+03 1.18 7.508443181e+02 7.508443181e+02 1.077379457e+03 1.077379457e+03 4.353503768e+02 4.353503768e+02 1.145078568e+03 1.145078568e+03 1.20 6.938697721e+02 6.938697721e+02 9.989025131e+02 9.989025131e+02 4.016791723e+02 4.016791723e+02 1.063603603e+03 1.063603603e+03 1.22 6.405557492e+02 6.405557492e+02 9.255306397e+02 9.255306397e+02 3.704163672e+02 3.704163672e+02 9.873168264e+02 9.873168264e+02 1.24 5.906539853e+02 5.906539853e+02 8.569898454e+02 8.569898454e+02 3.414085069e+02 3.414085069e+02 9.158439196e+02 9.158439196e+02 1.26 5.439663834e+02 5.439663834e+02 7.930042572e+02 7.930042572e+02 3.144883610e+02 3.144883610e+02 8.488846033e+02 8.488846033e+02 1.28 5.003363720e+02 5.003363720e+02 7.332591058e+02 7.332591058e+02 2.895222514e+02 2.895222514e+02 7.861718194e+02 7.861718194e+02 1.30 4.596185628e+02 4.596185628e+02 6.774480336e+02 6.774480336e+02 2.663733575e+02 2.663733575e+02 7.274633578e+02 7.274633578e+02 1.32 4.216818575e+02 4.216818575e+02 6.253311231e+02 6.253311231e+02 2.449142791e+02 2.449142791e+02 6.725311465e+02 6.725311465e+02 1.34 3.863892812e+02 3.863892812e+02 5.766782516e+02 5.766782516e+02 2.250276342e+02 2.250276342e+02 6.211290443e+02 6.211290443e+02 1.36 3.535472372e+02 3.535472372e+02 5.312619423e+02 5.312619423e+02 2.065942021e+02 2.065942021e+02 5.730430392e+02 5.730430392e+02 1.38 3.230286374e+02 3.230286374e+02 4.888647530e+02 4.888647530e+02 1.894956891e+02 1.894956891e+02 5.280953863e+02 5.280953863e+02 1.40 2.947220469e+02 2.947220469e+02 4.492776065e+02 4.492776065e+02 1.736129717e+02 1.736129717e+02 4.861194445e+02 4.861194445e+02 1.42 2.685243696e+02 2.685243696e+02 4.122993343e+02 4.122993343e+02 1.588279038e+02 1.588279038e+02 4.469485637e+02 4.469485637e+02 1.44 2.442982469e+02 2.442982469e+02 3.777413349e+02 3.777413349e+02 1.450336488e+02 1.450336488e+02 4.104183338e+02 4.104183338e+02 1.46 2.219245812e+02 2.219245812e+02 3.454617107e+02 3.454617107e+02 1.321647722e+02 1.321647722e+02 3.763862263e+02 3.763862263e+02 1.48 2.012980027e+02 2.012980027e+02 3.153516929e+02 3.153516929e+02 1.201799706e+02 1.201799706e+02 3.447096960e+02 3.447096960e+02 1.50 1.823105047e+02 1.823105047e+02 2.873059996e+02 2.873059996e+02 1.090349415e+02 1.090349415e+02 3.152463630e+02 3.152463630e+02 1.52 1.648549072e+02 1.648549072e+02 2.612223800e+02 2.612223800e+02 9.868537053e+01 9.868537053e+01 2.878666355e+02 2.878666355e+02 1.54 1.488281126e+02 1.488281126e+02 2.370013006e+02 2.370013006e+02 8.908862960e+01 8.908862960e+01 2.624449041e+02 2.624449041e+02 1.56 1.341280395e+02 1.341280395e+02 2.145502227e+02 2.145502227e+02 8.020466415e+01 8.020466415e+01 2.388621677e+02 2.388621677e+02 1.58 1.206589868e+02 1.206589868e+02 1.937921360e+02 1.937921360e+02 7.200218230e+01 7.200218230e+01 2.170159591e+02 2.170159591e+02 1.60 1.083244392e+02 1.083244392e+02 1.746524898e+02 1.746524898e+02 6.444976458e+01 6.444976458e+01 1.968130736e+02 1.968130736e+02 1.62 9.703662099e+01 9.703662099e+01 1.570594745e+02 1.570594745e+02 5.751669471e+01 5.751669471e+01 1.781747639e+02 1.781747639e+02 1.64 8.671055964e+01 8.671055964e+01 1.409385815e+02 1.409385815e+02 5.117455741e+01 5.117455741e+01 1.610185548e+02 1.610185548e+02 1.66 7.727800728e+01 7.727800728e+01 1.261963747e+02 1.261963747e+02 4.539423880e+01 4.539423880e+01 1.452487321e+02 1.452487321e+02 1.68 6.868814193e+01 6.868814193e+01 1.127564760e+02 1.127564760e+02 4.014563522e+01 4.014563522e+01 1.307830533e+02 1.307830533e+02 1.70 6.088856983e+01 6.088856983e+01 1.005468896e+02 1.005468896e+02 3.539771589e+01 3.539771589e+01 1.175372291e+02 1.175372291e+02 1.72 5.382734872e+01 5.382734872e+01 8.949332930e+01 8.949332930e+01 3.111827821e+01 3.111827821e+01 1.054345743e+02 1.054345743e+02 1.74 4.745447315e+01 4.745447315e+01 7.952107639e+01 7.952107639e+01 2.727494907e+01 2.727494907e+01 9.440862464e+01 9.440862464e+01 1.76 4.172426741e+01 4.172426741e+01 7.054609275e+01 7.054609275e+01 2.383613616e+01 2.383613616e+01 8.439407283e+01 8.439407283e+01 1.78 3.659379625e+01 3.659379625e+01 6.249996376e+01 6.249996376e+01 2.077069051e+01 2.077069051e+01 7.532703277e+01 7.532703277e+01 1.80 3.201985832e+01 3.201985832e+01 5.531270653e+01 5.531270653e+01 1.804808453e+01 1.804808453e+01 6.715015532e+01 6.715015532e+01 1.82 2.796187663e+01 2.796187663e+01 4.891376807e+01 4.891376807e+01 1.563830803e+01 1.563830803e+01 5.980278680e+01 5.980278680e+01 1.84 2.437767968e+01 2.437767968e+01 4.323371641e+01 4.323371641e+01 1.351209364e+01 1.351209364e+01 5.322447720e+01 5.322447720e+01 1.86 2.122442406e+01 2.122442406e+01 3.820734613e+01 3.820734613e+01 1.164241574e+01 1.164241574e+01 4.735468232e+01 4.735468232e+01 1.88 1.846115848e+01 1.846115848e+01 3.377176513e+01 3.377176513e+01 1.000333113e+01 1.000333113e+01 4.213130717e+01 4.213130717e+01 1.90 1.604756355e+01 1.604756355e+01 2.986437103e+01 2.986437103e+01 8.569299730e+00 8.569299730e+00 3.749270514e+01 3.749270514e+01 1.92 1.394180346e+01 1.394180346e+01 2.642332849e+01 2.642332849e+01 7.315668722e+00 7.315668722e+00 3.337111837e+01 3.337111837e+01 1.94 1.209838989e+01 1.209838989e+01 2.338636926e+01 2.338636926e+01 6.218999121e+00 6.218999121e+00 2.969354963e+01 2.969354963e+01 1.96 1.047176619e+01 1.047176619e+01 2.069042901e+01 2.069042901e+01 5.255418037e+00 5.255418037e+00 2.639220614e+01 2.639220614e+01 1.98 9.017545109e+00 9.017545109e+00 1.827310776e+01 1.827310776e+01 4.401516128e+00 4.401516128e+00 2.340579221e+01 2.340579221e+01 2.00 7.691708419e+00 7.691708419e+00 1.606982105e+01 1.606982105e+01 3.631540265e+00 3.631540265e+00 2.067367235e+01 2.067367235e+01 2.02 6.456976643e+00 6.456976643e+00 1.401154705e+01 1.401154705e+01 2.907763731e+00 2.907763731e+00 1.814400555e+01 1.814400555e+01 2.04 5.300732749e+00 5.300732749e+00 1.207893075e+01 1.207893075e+01 2.220770349e+00 2.220770349e+00 1.579805142e+01 1.579805142e+01 2.06 4.217116798e+00 4.217116798e+00 1.026715747e+01 1.026715747e+01 1.570112198e+00 1.570112198e+00 1.362561601e+01 1.362561601e+01 2.08 3.201076090e+00 3.201076090e+00 8.572220596e+00 8.572220596e+00 9.558153438e-01 9.558153438e-01 1.161664211e+01 1.161664211e+01 2.10 2.249855816e+00 2.249855816e+00 6.990344288e+00 6.990344288e+00 3.779197049e-01 3.779197049e-01 9.761284525e+00 9.761284525e+00 2.12 1.361563572e+00 1.361563572e+00 5.518175268e+00 5.518175268e+00 -1.635153637e-01 -1.635153637e-01 8.049999702e+00 8.049999702e+00 2.14 5.345738687e-01 5.345738687e-01 4.152705225e+00 4.152705225e+00 -6.684083012e-01 -6.684083012e-01 6.473797521e+00 6.473797521e+00 2.16 -2.330063888e-01 -2.330063888e-01 2.891135968e+00 2.891135968e+00 -1.136652416e+00 -1.136652416e+00 5.023687141e+00 5.023687141e+00 2.18 -9.429514548e-01 -9.429514548e-01 1.730810316e+00 1.730810316e+00 -1.568112795e+00 -1.568112795e+00 3.690634368e+00 3.690634368e+00 2.20 -1.596752074e+00 -1.596752074e+00 6.689304021e-01 6.689304021e-01 -1.962622996e+00 -1.962622996e+00 2.465886171e+00 2.465886171e+00 2.22 -2.194993990e+00 -2.194993990e+00 -2.965810757e-01 -2.965810757e-01 -2.320006881e+00 -2.320006881e+00 1.342293076e+00 1.342293076e+00 2.24 -2.737918994e+00 -2.737918994e+00 -1.169193437e+00 -1.169193437e+00 -2.640922939e+00 -2.640922939e+00 3.099698796e-01 3.099698796e-01 2.26 -3.226189560e+00 -3.226189560e+00 -1.955034469e+00 -1.955034469e+00 -2.927079129e+00 -2.927079129e+00 -6.368259828e-01 -6.368259828e-01 2.28 -3.660124496e+00 -3.660124496e+00 -2.659981758e+00 -2.659981758e+00 -3.180269045e+00 -3.180269045e+00 -1.501525000e+00 -1.501525000e+00 2.30 -4.039796251e+00 -4.039796251e+00 -3.289811345e+00 -3.289811345e+00 -3.402648098e+00 -3.402648098e+00 -2.287244398e+00 -2.287244398e+00 2.32 -4.375234191e+00 -4.375234191e+00 -3.850431561e+00 -3.850431561e+00 -3.596305791e+00 -3.596305791e+00 -2.997012944e+00 -2.997012944e+00 2.34 -4.675225989e+00 -4.675225989e+00 -4.347568288e+00 -4.347568288e+00 -3.763355209e+00 -3.763355209e+00 -3.633842842e+00 -3.633842842e+00 2.36 -4.941690381e+00 -4.941690381e+00 -4.786795294e+00 -4.786795294e+00 -3.906050463e+00 -3.906050463e+00 -4.200555657e+00 -4.200555657e+00 2.38 -5.175906267e+00 -5.175906267e+00 -5.173692800e+00 -5.173692800e+00 -4.026618726e+00 -4.026618726e+00 -4.699830735e+00 -4.699830735e+00 2.40 -5.378991133e+00 -5.378991133e+00 -5.513505272e+00 -5.513505272e+00 -4.127201486e+00 -4.127201486e+00 -5.134444565e+00 -5.134444565e+00 2.42 -5.551900713e+00 -5.551900713e+00 -5.810865472e+00 -5.810865472e+00 -4.209792053e+00 -4.209792053e+00 -5.510014346e+00 -5.510014346e+00 2.44 -5.695531027e+00 -5.695531027e+00 -6.069088618e+00 -6.069088618e+00 -4.275861156e+00 -4.275861156e+00 -5.831503378e+00 -5.831503378e+00 2.46 -5.810829771e+00 -5.810829771e+00 -6.290676498e+00 -6.290676498e+00 -4.326560597e+00 -4.326560597e+00 -6.103408604e+00 -6.103408604e+00 2.48 -5.899351267e+00 -5.899351267e+00 -6.478031192e+00 -6.478031192e+00 -4.363042820e+00 -4.363042820e+00 -6.330078911e+00 -6.330078911e+00 2.50 -5.962968602e+00 -5.962968602e+00 -6.633493766e+00 -6.633493766e+00 -4.386466059e+00 -4.386466059e+00 -6.515743265e+00 -6.515743265e+00 2.52 -6.003559867e+00 -6.003559867e+00 -6.759344495e+00 -6.759344495e+00 -4.397994759e+00 -4.397994759e+00 -6.664525198e+00 -6.664525198e+00 2.54 -6.023005153e+00 -6.023005153e+00 -6.857802864e+00 -6.857802864e+00 -4.398799913e+00 -4.398799913e+00 -6.780316041e+00 -6.780316041e+00 2.56 -6.023106372e+00 -6.023106372e+00 -6.931027550e+00 -6.931027550e+00 -4.390059244e+00 -4.390059244e+00 -6.866954073e+00 -6.866954073e+00 2.58 -6.005638087e+00 -6.005638087e+00 -6.981114908e+00 -6.981114908e+00 -4.372956075e+00 -4.372956075e+00 -6.928189889e+00 -6.928189889e+00 2.60 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