# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Lee-B-J-Wirth-B-D-Shim-J-H-et-al--Fe-Cu # implementation = 2005--Lee-B-J--Fe-Cu--LAMMPS--ipr1 # composition = Cu3Fe # 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 5.864682390e+02 nan nan 0.80 5.440827250e+02 nan nan 0.82 5.046150121e+02 nan nan 0.84 4.678704920e+02 5.602613738e+02 nan 0.86 4.336672265e+02 5.225416551e+02 6.303589001e+02 0.88 4.018351376e+02 4.872376928e+02 5.894118967e+02 0.90 3.722152479e+02 4.541996707e+02 5.509809304e+02 0.92 3.446589708e+02 4.232868363e+02 5.149179478e+02 0.94 3.190274438e+02 3.943669620e+02 4.810832211e+02 0.96 2.951909055e+02 3.673158396e+02 4.493449074e+02 0.98 2.730281107e+02 3.420168034e+02 4.195786275e+02 1.00 2.524257839e+02 3.183602820e+02 3.916670671e+02 1.02 2.332781063e+02 2.962433753e+02 3.654995964e+02 1.04 2.154862359e+02 2.755694578e+02 3.409719097e+02 1.06 1.989578576e+02 2.562478036e+02 3.179856818e+02 1.08 1.836067624e+02 2.381932345e+02 2.964482428e+02 1.10 1.693524526e+02 2.213257887e+02 2.762722687e+02 1.12 1.561197725e+02 2.055704078e+02 2.573754875e+02 1.14 1.438385626e+02 1.908566441e+02 2.396804011e+02 1.16 1.324433355e+02 1.771183833e+02 2.231140206e+02 1.18 1.218729722e+02 1.642935846e+02 2.076076162e+02 1.20 1.120704385e+02 1.523240358e+02 1.930964792e+02 1.22 1.029825190e+02 1.411551227e+02 1.795196971e+02 1.24 9.455956756e+01 1.307356125e+02 1.668199407e+02 1.26 8.675527478e+01 1.210174494e+02 1.549432613e+02 1.28 7.952644939e+01 1.119555626e+02 1.438389003e+02 1.30 7.283281411e+01 1.035076861e+02 1.334591077e+02 1.32 6.663681439e+01 9.563418810e+01 1.237589713e+02 1.34 6.090343953e+01 8.829791161e+01 1.146962539e+02 1.36 5.560005514e+01 8.146402381e+01 1.062312409e+02 1.38 5.069624650e+01 7.509987459e+01 9.832659521e+01 1.40 4.616367194e+01 6.917486360e+01 9.094721993e+01 1.42 4.197592562e+01 6.366031504e+01 8.406012934e+01 1.44 3.810840926e+01 5.852936001e+01 7.763432657e+01 1.46 3.453821208e+01 5.375682585e+01 7.164068799e+01 1.48 3.124399857e+01 4.931913210e+01 6.605185425e+01 1.50 2.820590345e+01 4.519419273e+01 6.084212730e+01 1.52 2.540543355e+01 4.136132412e+01 5.598737308e+01 1.54 2.282537595e+01 3.780115869e+01 5.146492993e+01 1.56 2.044971222e+01 3.449556359e+01 4.725352188e+01 1.58 1.826353819e+01 3.142756443e+01 4.333317708e+01 1.60 1.625298890e+01 2.858127344e+01 3.968515068e+01 1.62 1.440516861e+01 2.594182210e+01 3.629185223e+01 1.64 1.270808525e+01 2.349529776e+01 3.313677712e+01 1.66 1.115058926e+01 2.122868415e+01 3.020444202e+01 1.68 9.722316417e+00 1.912980543e+01 2.748032397e+01 1.70 8.413634436e+00 1.718727370e+01 2.495080302e+01 1.72 7.215593091e+00 1.539043968e+01 2.260310812e+01 1.74 6.119877642e+00 1.372934634e+01 2.042526620e+01 1.76 5.118765339e+00 1.219468546e+01 1.840605414e+01 1.78 4.205084811e+00 1.077775675e+01 1.653495357e+01 1.80 3.372178166e+00 9.470429526e+00 1.480210831e+01 1.82 2.613865603e+00 8.265106684e+00 1.319828424e+01 1.84 1.924412391e+00 7.154690954e+00 1.171483157e+01 1.86 1.298498059e+00 6.132553160e+00 1.034364930e+01 1.88 7.311876456e-01 5.192502478e+00 9.077151761e+00 1.90 2.179048827e-01 4.328758510e+00 7.908237128e+00 1.92 -2.455928191e-01 3.535925085e+00 6.830257810e+00 1.94 -6.632376955e-01 2.808965688e+00 5.836992569e+00 1.96 -1.038673382e+00 2.143180404e+00 4.922620288e+00 1.98 -1.375275189e+00 1.534184303e+00 4.081695323e+00 2.00 -1.676169006e+00 9.778871564e-01 3.309124281e+00 2.02 -1.944248916e+00 4.704744386e-01 2.600144228e+00 2.04 -2.182193613e+00 8.389487763e-03 1.950302155e+00 2.06 -2.392481697e+00 -4.116831883e-01 1.355435711e+00 2.08 -2.577405920e+00 -7.928335859e-01 8.116550603e-01 2.10 -2.739086456e+00 -1.137940876e+00 3.153258537e-01 2.12 -2.879483257e+00 -1.449687162e+00 -1.369467873e-01 2.14 -3.000407560e+00 -1.730570367e+00 -5.483333160e-01 2.16 -3.103532597e+00 -1.982916307e+00 -9.217938924e-01 2.18 -3.190403560e+00 -2.208890002e+00 -1.260091668e+00 2.20 -3.262446880e+00 -2.410506264e+00 -1.565805249e+00 2.22 -3.320978856e+00 -2.589639624e+00 -1.841340417e+00 2.24 -3.367213682e+00 -2.748033611e+00 -2.088941119e+00 2.26 -3.402270567e+00 -2.887309455e+00 -2.310699800e+00 2.28 -3.427138099e+00 -3.008974220e+00 -2.508567090e+00 2.30 -3.442612460e+00 -3.114428427e+00 -2.684360904e+00 2.32 -3.449916321e+00 -3.204973179e+00 -2.839774977e+00 2.34 -3.449806352e+00 -3.281816834e+00 -2.976386877e+00 2.36 -3.442923713e+00 -3.346081243e+00 -3.095665520e+00 2.38 -3.429949919e+00 -3.398807585e+00 -3.198978216e+00 2.40 -3.411511280e+00 -3.440961688e+00 -3.287597286e+00 2.42 -3.388183047e+00 -3.473432544e+00 -3.362706255e+00 2.44 -3.360493268e+00 -3.497032927e+00 -3.425405674e+00 2.46 -3.328926358e+00 -3.512577620e+00 -3.476718556e+00 2.48 -3.293926420e+00 -3.520771642e+00 -3.517595499e+00 2.50 -3.255900320e+00 -3.522262731e+00 -3.548919457e+00 2.52 -3.215220542e+00 -3.517661858e+00 -3.571510238e+00 2.54 -3.172227832e+00 -3.507534227e+00 -3.586128693e+00 2.56 -3.127233654e+00 -3.492402451e+00 -3.593480660e+00 2.58 -3.080522465e+00 -3.472749520e+00 -3.594220644e+00 2.60 -3.032353817e+00 -3.449021568e+00 -3.588955268e+00 2.62 -2.982964314e+00 -3.421630460e+00 -3.578246505e+00 2.64 -2.932569415e+00 -3.390956203e+00 -3.562614697e+00 2.66 -2.881365111e+00 -3.357349201e+00 -3.542541388e+00 2.68 -2.829529474e+00 -3.321132353e+00 -3.518471969e+00 2.70 -2.777224088e+00 -3.282603015e+00 -3.490818150e+00 2.72 -2.724595379e+00 -3.242034826e+00 -3.459960284e+00 2.74 -2.671775839e+00 -3.199679416e+00 -3.426249521e+00 2.76 -2.618885162e+00 -3.155767991e+00 -3.390009832e+00 2.78 -2.566031293e+00 -3.110512820e+00 -3.351459293e+00 2.80 -2.513311396e+00 -3.064108612e+00 -3.310149025e+00 2.82 -2.460812752e+00 -3.016733804e+00 -3.265653672e+00 2.84 -2.408613583e+00 -2.968551760e+00 -3.221504940e+00 2.86 -2.356783823e+00 -2.919711891e+00 -3.176730074e+00 2.88 -2.305385814e+00 -2.870350693e+00 -3.130897213e+00 2.90 -2.254474966e+00 -2.820592715e+00 -3.084186546e+00 2.92 -2.204100356e+00 -2.770551469e+00 -3.036763161e+00 2.94 -2.154305280e+00 -2.720330262e+00 -2.988778130e+00 2.96 -2.105127769e+00 -2.670022985e+00 -2.940369531e+00 2.98 -2.056601061e+00 -2.619714842e+00 -2.891663397e+00 3.00 -2.008754038e+00 -2.569483029e+00 -2.842774598e+00 3.02 -1.961611625e+00 -2.519397365e+00 -2.793807666e+00 3.04 -1.915195167e+00 -2.469520884e+00 -2.744857560e+00 3.06 -1.869522768e+00 -2.419910386e+00 -2.696010385e+00 3.08 -1.824609609e+00 -2.370616946e+00 -2.647344051e+00 3.10 -1.780468243e+00 -2.321686394e+00 -2.598928898e+00 3.12 -1.737108863e+00 -2.273159762e+00 -2.550828264e+00 3.14 -1.694539555e+00 -2.225073700e+00 -2.503099025e+00 3.16 -1.652766528e+00 -2.177460864e+00 -2.455792091e+00 3.18 -1.611794327e+00 -2.130350283e+00 -2.408952864e+00 3.20 -1.571140446e+00 -2.083767699e+00 -2.362621670e+00 3.22 -1.520026224e+00 -2.037735883e+00 -2.316834153e+00 3.24 -1.434372563e+00 -1.992274940e+00 -2.271621646e+00 3.26 -1.346234396e+00 -1.947402587e+00 -2.227011508e+00 3.28 -1.311217828e+00 -1.903134418e+00 -2.183027442e+00 3.30 -1.282758075e+00 -1.859484150e+00 -2.139689788e+00 3.32 -1.254696393e+00 -1.816463854e+00 -2.097015790e+00 3.34 -1.227000097e+00 -1.774084176e+00 -2.055019843e+00 3.36 -1.199637507e+00 -1.732354535e+00 -2.013713727e+00 3.38 -1.172578571e+00 -1.691283122e+00 -1.973106813e+00 3.40 -1.145795496e+00 -1.649670225e+00 -1.933206261e+00 3.42 -1.119263381e+00 -1.596611793e+00 -1.894017194e+00 3.44 -1.092960831e+00 -1.512083749e+00 -1.855542863e+00 3.46 -1.066870513e+00 -1.409376619e+00 -1.817784795e+00 3.48 -1.040979658e+00 -1.372754353e+00 -1.780742928e+00 3.50 -1.015042671e+00 -1.341119271e+00 -1.744415736e+00 3.52 -9.775139340e-01 -1.310117246e+00 -1.708800337e+00 3.54 -8.776286927e-01 -1.279743787e+00 -1.673892600e+00 3.56 -5.997469295e-01 -1.249993990e+00 -1.639687230e+00 3.58 -3.920514425e-01 -1.220862601e+00 -1.606177853e+00 3.60 -3.814508338e-01 -1.192344062e+00 -1.573357091e+00 3.62 -3.711381024e-01 -1.164432562e+00 -1.541216622e+00 3.64 -3.611062486e-01 -1.137122077e+00 -1.509747245e+00 3.66 -3.513483206e-01 -1.110406404e+00 -1.478938929e+00 3.68 -3.418574288e-01 -1.084279195e+00 -1.448780858e+00 3.70 -3.326267586e-01 -1.058733981e+00 -1.419261479e+00 3.72 -3.236495810e-01 -1.033764195e+00 -1.390368536e+00 3.74 -3.149192627e-01 -1.009363186e+00 -1.362089109e+00 3.76 -3.064292737e-01 -9.855242319e-01 -1.334409645e+00 3.78 -2.981731947e-01 -9.622405397e-01 -1.307315999e+00 3.80 -2.901447223e-01 -9.395052477e-01 -1.280793461e+00 3.82 -2.823376743e-01 -9.173114158e-01 -1.254826803e+00 3.84 -2.747459934e-01 -8.956520106e-01 -1.229400312e+00 3.86 -2.673637500e-01 -8.745198838e-01 -1.204497842e+00 3.88 -2.601851449e-01 -8.539077425e-01 -1.180102867e+00 3.90 -2.532045104e-01 -8.338081115e-01 -1.156198543e+00 3.92 -2.458170627e-01 -8.125160752e-01 -1.130815738e+00 3.94 -2.305095244e-01 -7.685899597e-01 -1.078980127e+00 3.96 -1.884558448e-01 -6.453327899e-01 -9.296634568e-01 3.98 -9.884861458e-02 -3.618245829e-01 -5.529256439e-01 4.00 -7.547134494e-23 -2.046763864e-22 -2.267810917e-22 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 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