# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Agrawal-A-Mirzaeifar-R--Cu-C # implementation = 2021--Agrawal-A--Cu-C--LAMMPS--ipr1 # composition = CCu3 # 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 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 1.545637736e+02 nan nan 0.92 1.469054965e+02 nan nan 0.94 1.394034311e+02 nan nan 0.96 1.320790783e+02 nan nan 0.98 1.249500789e+02 1.486418853e+02 nan 1.00 1.180306375e+02 1.420921746e+02 nan 1.02 1.113319069e+02 1.356224270e+02 1.335285887e+02 1.04 1.048623376e+02 1.292554620e+02 1.280857767e+02 1.06 9.862799471e+01 1.230106544e+02 1.226720698e+02 1.08 9.263284407e+01 1.169042838e+02 1.173095146e+02 1.10 8.687901217e+01 1.109498536e+02 1.120172223e+02 1.12 8.136702017e+01 1.051583820e+02 1.068116434e+02 1.14 7.609599559e+01 9.953866810e+01 1.017068197e+02 1.16 7.106386258e+01 9.409753361e+01 9.671461701e+01 1.18 6.626751349e+01 8.884004350e+01 9.184493810e+01 1.20 6.170296275e+01 8.376970628e+01 8.710591843e+01 1.22 5.736548487e+01 7.888865642e+01 8.250410587e+01 1.24 5.324973801e+01 7.419781955e+01 7.804462496e+01 1.26 4.934987427e+01 6.969706245e+01 7.373132764e+01 1.28 4.565963797e+01 6.538532894e+01 6.956693117e+01 1.30 4.217245303e+01 6.126076254e+01 6.555314389e+01 1.32 3.888150046e+01 5.732081751e+01 6.169078039e+01 1.34 3.577978670e+01 5.356235886e+01 5.797986641e+01 1.36 3.286020404e+01 4.998175233e+01 5.441973430e+01 1.38 3.011558338e+01 4.657494547e+01 5.100911017e+01 1.40 2.753874059e+01 4.333754017e+01 4.774619287e+01 1.42 2.512251660e+01 4.026485771e+01 4.462872573e+01 1.44 2.285981219e+01 3.735199683e+01 4.165406170e+01 1.46 2.074361785e+01 3.459388550e+01 3.881922212e+01 1.48 1.876703922e+01 3.198532687e+01 3.612094996e+01 1.50 1.692331861e+01 2.952104006e+01 3.355575777e+01 1.52 1.520585295e+01 2.719569609e+01 3.111997080e+01 1.54 1.360820857e+01 2.500394958e+01 2.880976583e+01 1.56 1.212413318e+01 2.294046644e+01 2.662120587e+01 1.58 1.074756538e+01 2.099994803e+01 2.455027120e+01 1.60 9.472641805e+00 1.917715214e+01 2.259288705e+01 1.62 8.293702416e+00 1.746691099e+01 2.074494818e+01 1.64 7.205294035e+00 1.586414669e+01 1.900234059e+01 1.66 6.202172288e+00 1.436388424e+01 1.736096077e+01 1.68 5.279302267e+00 1.296126249e+01 1.581673248e+01 1.70 4.431857994e+00 1.165154314e+01 1.436562147e+01 1.72 3.655220881e+00 1.043011807e+01 1.300364824e+01 1.74 2.944977316e+00 9.292515090e+00 1.172689904e+01 1.76 2.296915514e+00 8.234402381e+00 1.053153527e+01 1.78 1.707021703e+00 7.251591702e+00 9.413801436e+00 1.80 1.171475833e+00 6.340040520e+00 8.370031782e+00 1.82 6.866467861e-01 5.495853200e+00 7.396655793e+00 1.84 2.490872740e-01 4.715281354e+00 6.490202582e+00 1.86 -1.444715713e-01 3.994723470e+00 5.647304361e+00 1.88 -4.971258288e-01 3.330723881e+00 4.864699043e+00 1.90 -8.118045712e-01 2.719971207e+00 4.139232084e+00 1.92 -1.091275774e+00 2.159296298e+00 3.467857652e+00 1.94 -1.338152283e+00 1.645669778e+00 2.847639180e+00 1.96 -1.554897822e+00 1.176199248e+00 2.275749403e+00 1.98 -1.743832982e+00 7.481261876e-01 1.749469906e+00 2.00 -1.907141193e+00 3.588226241e-01 1.266190267e+00 2.02 -2.046874617e+00 5.787608120e-03 8.234068470e-01 2.04 -2.164959978e+00 -3.133564703e-01 4.187212526e-01 2.06 -2.263204278e+00 -6.008676795e-01 4.983853799e-02 2.08 -2.343300397e+00 -8.588884288e-01 -2.854348180e-01 2.10 -2.406832575e+00 -1.089449417e+00 -5.891931439e-01 2.12 -2.455281736e+00 -1.294473602e+00 -8.634339541e-01 2.14 -2.490030677e+00 -1.475780189e+00 -1.110060467e+00 2.16 -2.512369094e+00 -1.635088610e+00 -1.330884234e+00 2.18 -2.523498444e+00 -1.774022468e+00 -1.527627841e+00 2.20 -2.524536649e+00 -1.894113452e+00 -1.701927684e+00 2.22 -2.516522628e+00 -1.996805192e+00 -1.855336777e+00 2.24 -2.500420655e+00 -2.083457050e+00 -1.989327593e+00 2.26 -2.477124558e+00 -2.155347838e+00 -2.105294916e+00 2.28 -2.447461742e+00 -2.213679455e+00 -2.204558691e+00 2.30 -2.412197045e+00 -2.259580435e+00 -2.288366851e+00 2.32 -2.372036431e+00 -2.294109401e+00 -2.357898143e+00 2.34 -2.327630517e+00 -2.318258425e+00 -2.414264896e+00 2.36 -2.279577943e+00 -2.332956282e+00 -2.458515762e+00 2.38 -2.228428584e+00 -2.339071604e+00 -2.491638416e+00 2.40 -2.174686609e+00 -2.337415929e+00 -2.514562184e+00 2.42 -2.118813390e+00 -2.328746645e+00 -2.528160632e+00 2.44 -2.061230274e+00 -2.313769825e+00 -2.533254087e+00 2.46 -2.002321199e+00 -2.293142956e+00 -2.530612088e+00 2.48 -1.942435196e+00 -2.267477569e+00 -2.520955777e+00 2.50 -1.881888741e+00 -2.237341755e+00 -2.504960218e+00 2.52 -1.820967988e+00 -2.203262583e+00 -2.483256642e+00 2.54 -1.759930889e+00 -2.165728419e+00 -2.456434628e+00 2.56 -1.699009181e+00 -2.125191141e+00 -2.425044197e+00 2.58 -1.638410272e+00 -2.082068254e+00 -2.389597850e+00 2.60 -1.578319019e+00 -2.036744921e+00 -2.350572518e+00 2.62 -1.518899398e+00 -1.989575886e+00 -2.308411451e+00 2.64 -1.460296079e+00 -1.940887321e+00 -2.263526025e+00 2.66 -1.402635911e+00 -1.890978574e+00 -2.216297487e+00 2.68 -1.346029305e+00 -1.840123838e+00 -2.167078622e+00 2.70 -1.290571549e+00 -1.788573739e+00 -2.116195354e+00 2.72 -1.236344024e+00 -1.736556838e+00 -2.063948283e+00 2.74 -1.183415359e+00 -1.684281065e+00 -2.010614146e+00 2.76 -1.131842499e+00 -1.631935070e+00 -1.956447226e+00 2.78 -1.081671710e+00 -1.579689508e+00 -1.901680686e+00 2.80 -1.032939522e+00 -1.527698260e+00 -1.846527847e+00 2.82 -9.856735980e-01 -1.476099576e+00 -1.791183411e+00 2.84 -9.398935536e-01 -1.425017168e+00 -1.735824615e+00 2.86 -8.956117172e-01 -1.374561233e+00 -1.680612337e+00 2.88 -8.528338365e-01 -1.324829427e+00 -1.625692147e+00 2.90 -8.115597361e-01 -1.275907772e+00 -1.571195304e+00 2.92 -7.717839279e-01 -1.227871526e+00 -1.517239701e+00 2.94 -7.334961767e-01 -1.180785987e+00 -1.463930765e+00 2.96 -6.966820244e-01 -1.134707260e+00 -1.411362308e+00 2.98 -6.613232745e-01 -1.089682972e+00 -1.359617330e+00 3.00 -6.273984400e-01 -1.045752947e+00 -1.308768785e+00 3.02 -5.948831560e-01 -1.002949837e+00 -1.258880304e+00 3.04 -5.637505609e-01 -9.612997159e-01 -1.210006869e+00 3.06 -5.339716454e-01 -9.208226363e-01 -1.162195463e+00 3.08 -5.055155744e-01 -8.815331464e-01 -1.115485674e+00 3.10 -4.783499811e-01 -8.434407784e-01 -1.069910266e+00 3.12 -4.524412368e-01 -8.065505024e-01 -1.025495718e+00 3.14 -4.277546968e-01 -7.708631507e-01 -9.822627313e-01 3.16 -4.042549245e-01 -7.363758136e-01 -9.402267033e-01 3.18 -3.819058957e-01 -7.030822079e-01 -8.993981771e-01 3.20 -3.606711831e-01 -6.709730197e-01 -8.597832596e-01 3.22 -3.405141240e-01 -6.400362239e-01 -8.213840155e-01 3.24 -3.213979708e-01 -6.102573803e-01 -7.841988352e-01 3.26 -3.032860270e-01 -5.816199079e-01 -7.482227803e-01 3.28 -2.861417687e-01 -5.541053404e-01 -7.134479054e-01 3.30 -2.699289529e-01 -5.276935606e-01 -6.798635591e-01 3.32 -2.546117137e-01 -5.023630190e-01 -6.474566651e-01 3.34 -2.401546480e-01 -4.780909340e-01 -6.162119837e-01 3.36 -2.265228898e-01 -4.548534773e-01 -5.861123553e-01 3.38 -2.136821756e-01 -4.326259435e-01 -5.571389271e-01 3.40 -2.015989008e-01 -4.113829067e-01 -5.292713629e-01 3.42 -1.902401686e-01 -3.910983635e-01 -5.024880386e-01 3.44 -1.795738305e-01 -3.717458638e-01 -4.767662222e-01 3.46 -1.695685207e-01 -3.532986305e-01 -4.520822414e-01 3.48 -1.601936843e-01 -3.357296676e-01 -4.284116198e-01 3.50 -1.514195998e-01 -3.190118597e-01 -4.057288324e-01 3.52 -1.432173959e-01 -3.031180608e-01 -3.840072874e-01 3.54 -1.355590645e-01 -2.880211750e-01 -3.632228292e-01 3.56 -1.284174690e-01 -2.736942292e-01 -3.433502573e-01 3.58 -1.217663485e-01 -2.601104379e-01 -3.243615583e-01 3.60 -1.155803191e-01 -2.472432609e-01 -3.062301645e-01 3.62 -1.098348717e-01 -2.350664551e-01 -2.889295010e-01 3.64 -1.045063672e-01 -2.235541193e-01 -2.724330617e-01 3.66 -9.957202930e-02 -2.126807340e-01 -2.567144776e-01 3.68 -9.500993460e-02 -2.024211959e-01 -2.417475793e-01 3.70 -9.079900153e-02 -1.927508473e-01 -2.275064520e-01 3.72 -8.691897694e-02 -1.836455014e-01 -2.139654862e-01 3.74 -8.335042157e-02 -1.750814633e-01 -2.010994210e-01 3.76 -8.007469403e-02 -1.670355469e-01 -1.888833842e-01 3.78 -7.707393383e-02 -1.594850895e-01 -1.772929263e-01 3.80 -7.433104341e-02 -1.524079617e-01 -1.663040512e-01 3.82 -7.182966945e-02 -1.457825752e-01 -1.558932417e-01 3.84 -6.955418349e-02 -1.395878884e-01 -1.460374822e-01 3.86 -6.748966216e-02 -1.338034089e-01 -1.367142777e-01 3.88 -6.562186694e-02 -1.284091938e-01 -1.279016692e-01 3.90 -6.393722374e-02 -1.233858491e-01 -1.195782467e-01 3.92 -6.242280225e-02 -1.187145262e-01 -1.117231587e-01 3.94 -6.106629524e-02 -1.143769175e-01 -1.043161207e-01 3.96 -5.985599793e-02 -1.103552512e-01 -9.733741951e-02 3.98 -5.878078730e-02 -1.066322838e-01 -9.076791692e-02 4.00 -5.783010174e-02 -1.031912932e-01 -8.458905096e-02 4.02 -5.596934628e-02 -1.000160696e-01 -7.878283530e-02 4.04 -3.926031717e-02 -9.709090738e-02 -7.333185733e-02 4.06 1.722491391e-02 -9.440059529e-02 -6.821927479e-02 4.08 6.408990415e-02 -9.193040739e-02 -6.342881092e-02 4.10 6.266505788e-02 -8.966609357e-02 -5.894474874e-02 4.12 6.064619569e-02 -8.759387039e-02 -5.475192418e-02 4.14 5.862603777e-02 -8.570041207e-02 -5.083571820e-02 4.16 5.660908197e-02 -8.397284220e-02 -4.718204834e-02 4.18 5.459948673e-02 -8.239872579e-02 -4.377735936e-02 4.20 5.260108723e-02 -8.096606227e-02 -4.060861329e-02 4.22 5.061741093e-02 -7.966327928e-02 -3.766327916e-02 4.24 4.865169284e-02 -7.847922743e-02 -3.492932194e-02 4.26 4.670689020e-02 -7.756761864e-02 -3.239519137e-02 4.28 4.478569672e-02 -8.017518878e-02 -3.004981037e-02 4.30 4.289055645e-02 -9.449755878e-02 -2.788256317e-02 4.32 4.102367705e-02 -1.197592372e-01 -2.588328329e-02 4.34 3.918704268e-02 -1.240479962e-01 -2.404224139e-02 4.36 3.738242645e-02 -1.211846983e-01 -2.235013293e-02 4.38 3.561140233e-02 -1.184022689e-01 -2.079806589e-02 4.40 3.326139837e-02 -1.156950754e-01 -1.937754837e-02 4.42 1.956688642e-02 -1.130581180e-01 -1.808047627e-02 4.44 -3.113529995e-02 -1.104869994e-01 -1.689912100e-02 4.46 -1.136704286e-01 -1.079778913e-01 -1.582611730e-02 4.48 -1.290516187e-01 -1.055274959e-01 -1.485445105e-02 4.50 -1.259538616e-01 -1.031330042e-01 -1.397744742e-02 4.52 -1.229265121e-01 -1.007920518e-01 -1.318875894e-02 4.54 -1.199680651e-01 -9.850267341e-02 -1.248235389e-02 4.56 -1.170770452e-01 -9.626325505e-02 -1.185250486e-02 4.58 -1.142520061e-01 -9.407248739e-02 -1.129377738e-02 4.60 -1.114915307e-01 -9.192931897e-02 -1.080101900e-02 4.62 -1.087942297e-01 -8.983291114e-02 -1.036934835e-02 4.64 -1.061587421e-01 -8.778259509e-02 -9.994144540e-03 4.66 -1.035837339e-01 -8.577783173e-02 -9.671036890e-03 4.68 -1.010678984e-01 -8.381817477e-02 -9.395894712e-03 4.70 -9.860995491e-02 -8.190323764e-02 -9.164817492e-03 4.72 -9.620864901e-02 -8.003266423e-02 -8.974125294e-03 4.74 -9.386275162e-02 -7.820610389e-02 -8.820349373e-03 4.76 -9.157105873e-02 -7.642319049e-02 -8.700223115e-03 4.78 -8.933239089e-02 -7.468352567e-02 -8.610673206e-03 4.80 -8.714559276e-02 -7.298666596e-02 -8.548811049e-03 4.82 -8.500953267e-02 -7.133211357e-02 -8.511924482e-03 4.84 -8.292310216e-02 -6.971931063e-02 -8.497469724e-03 4.86 -8.088521553e-02 -6.814763637e-02 -8.503063582e-03 4.88 -7.889480946e-02 -6.661640696e-02 -8.526475942e-03 4.90 -7.695084250e-02 -6.512487765e-02 -8.565622474e-03 4.92 -7.485026162e-02 -6.367510608e-02 -8.842416373e-03 4.94 -7.006610344e-02 -6.219646025e-02 -1.200330274e-02 4.96 -5.643455770e-02 -5.889005201e-02 -2.219292469e-02 4.98 -2.825169432e-02 -4.236057347e-02 -2.941912702e-02 5.00 -1.371624453e-23 -3.444296422e-23 -7.028787090e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00