# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-Ta--LAMMPS--ipr1 # composition = Cu3Ta # 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 nan nan nan 0.92 nan nan nan 0.94 -1.776914414e+05 nan nan 0.96 -1.938729352e+05 nan nan 0.98 -2.062128421e+05 nan nan 1.00 -2.156753225e+05 nan nan 1.02 -2.229699607e+05 nan nan 1.04 -2.286222154e+05 nan nan 1.06 -2.330234087e+05 -2.008690353e+05 nan 1.08 -2.364666639e+05 -2.107748002e+05 -1.979528339e+05 1.10 -2.391727014e+05 -2.185600643e+05 -2.082721918e+05 1.12 -2.413086895e+05 -2.247055729e+05 -2.164181570e+05 1.14 -2.430025273e+05 -2.295771799e+05 -2.228756312e+05 1.16 -2.019701334e+05 -2.334547645e+05 -2.280155661e+05 1.18 -1.535230114e+05 -2.365532598e+05 -2.321229531e+05 1.20 -1.159524270e+05 -2.390385886e+05 -2.354176345e+05 1.22 -8.680630548e+04 -2.410394627e+05 -2.380700937e+05 1.24 -6.423464987e+04 -2.426565978e+05 -2.402130982e+05 1.26 -4.688000205e+04 -2.156988645e+05 -2.419505865e+05 1.28 -3.369149946e+04 -1.674051911e+05 -2.433643893e+05 1.30 -2.380656985e+04 -1.291218608e+05 -2.094814206e+05 1.32 -1.649579499e+04 -9.899375037e+04 -1.632238616e+05 1.34 -1.114706901e+04 -7.548111892e+04 -1.264037759e+05 1.36 -7.272974490e+03 -5.721156011e+04 -9.723324440e+04 1.38 -4.509382896e+03 -4.300257471e+04 -7.421793294e+04 1.40 -2.588885842e+03 -3.193673868e+04 -5.612205682e+04 1.42 -1.306862179e+03 -2.334526114e+04 -4.196521180e+04 1.44 -4.994444308e+02 -1.672951271e+04 -3.097268156e+04 1.46 -3.323476504e+01 -1.169467299e+04 -2.250703977e+04 1.48 1.984836125e+02 -7.918644414e+03 -1.603930452e+04 1.50 2.799863095e+02 -5.138661863e+03 -1.114569326e+04 1.52 2.779174507e+02 -3.141527373e+03 -7.493785715e+03 1.54 2.449612774e+02 -1.752765791e+03 -4.819175981e+03 1.56 2.133008903e+02 -8.286905971e+02 -2.908694257e+03 1.58 1.861352139e+02 -2.506690744e+02 -1.588335960e+03 1.60 1.627311931e+02 7.874922254e+01 -7.163331399e+02 1.62 1.425238038e+02 2.378668049e+02 -1.775358665e+02 1.64 1.250433194e+02 2.882605882e+02 1.219303700e+02 1.66 1.098874826e+02 2.783963322e+02 2.587754289e+02 1.68 9.672559191e+01 2.469991717e+02 2.948383532e+02 1.70 8.528783152e+01 2.174599493e+02 2.785348088e+02 1.72 7.534198287e+01 1.918046453e+02 2.466864285e+02 1.74 6.668438661e+01 1.694717224e+02 2.178565596e+02 1.76 5.913059397e+01 1.499960271e+02 1.927483342e+02 1.78 5.250852254e+01 1.329808255e+02 1.708293955e+02 1.80 4.667311076e+01 1.180791783e+02 1.516667596e+02 1.82 4.151132054e+01 1.049950803e+02 1.348912163e+02 1.84 3.693435633e+01 9.348845878e+01 1.201772828e+02 1.86 3.287010437e+01 8.336559170e+01 1.072402179e+02 1.88 2.925621789e+01 7.445274520e+01 9.583922038e+01 1.90 2.603410944e+01 6.658182735e+01 8.577552482e+01 1.92 2.314718790e+01 5.959803954e+01 7.687991639e+01 1.94 2.053926934e+01 5.337344830e+01 6.900513336e+01 1.96 1.815561207e+01 4.781081149e+01 6.202188129e+01 1.98 1.595187315e+01 4.283506150e+01 5.581193665e+01 2.00 1.390801548e+01 3.838520825e+01 5.026961458e+01 2.02 1.202700006e+01 3.441044158e+01 4.530801790e+01 2.04 1.031549389e+01 3.086577231e+01 4.085702680e+01 2.06 8.772124133e+00 2.770476151e+01 3.685873833e+01 2.08 7.386239818e+00 2.487702481e+01 3.326471962e+01 2.10 6.137393880e+00 2.232996501e+01 3.003387969e+01 2.12 4.996785075e+00 2.001383430e+01 2.712646881e+01 2.14 3.933535277e+00 1.788478620e+01 2.449729464e+01 2.16 2.923755086e+00 1.591003649e+01 2.209459854e+01 2.18 1.958066523e+00 1.407226450e+01 1.987184440e+01 2.20 1.042800520e+00 1.236644269e+01 1.779556465e+01 2.22 1.867861128e-01 1.078984050e+01 1.584398376e+01 2.24 -6.078114443e-01 9.338413508e+00 1.400714233e+01 2.26 -1.322199469e+00 8.005464090e+00 1.228722486e+01 2.28 -1.921801979e+00 6.781062299e+00 1.069079984e+01 2.30 -2.405781199e+00 5.652959148e+00 9.221537232e+00 2.32 -2.800750623e+00 4.607932091e+00 7.877829372e+00 2.34 -3.138310872e+00 3.629423094e+00 6.653345714e+00 2.36 -3.443614754e+00 2.700009091e+00 5.536257277e+00 2.38 -3.722046778e+00 1.810104118e+00 4.510757877e+00 2.40 -3.940029533e+00 9.629774403e-01 3.557521007e+00 2.42 -4.084975287e+00 1.646485483e-01 2.657327474e+00 2.44 -4.174687782e+00 -5.831215590e-01 1.798176907e+00 2.46 -4.224602233e+00 -1.264151511e+00 9.798570567e-01 2.48 -4.244532165e+00 -1.846551851e+00 2.074261094e-01 2.50 -4.243536626e+00 -2.324603562e+00 -5.185529664e-01 2.52 -4.229828474e+00 -2.719020389e+00 -1.191709720e+00 2.54 -4.207856569e+00 -3.057119563e+00 -1.785891921e+00 2.56 -4.179707375e+00 -3.362667336e+00 -2.283904833e+00 2.58 -4.146430177e+00 -3.648560569e+00 -2.697416048e+00 2.60 -4.108774415e+00 -3.897029233e+00 -3.048918588e+00 2.62 -4.067557507e+00 -4.081793678e+00 -3.361111967e+00 2.64 -4.023404216e+00 -4.209578205e+00 -3.650793146e+00 2.66 -3.976780421e+00 -4.295271332e+00 -3.915662258e+00 2.68 -3.928026211e+00 -4.347944981e+00 -4.123288433e+00 2.70 -3.877362053e+00 -4.372974425e+00 -4.265730673e+00 2.72 -3.824864129e+00 -4.375968097e+00 -4.358375771e+00 2.74 -3.770444799e+00 -4.362509988e+00 -4.413486631e+00 2.76 -3.713833922e+00 -4.336812478e+00 -4.437905162e+00 2.78 -3.654612598e+00 -4.302007200e+00 -4.437737505e+00 2.80 -3.592303397e+00 -4.260250274e+00 -4.419882691e+00 2.82 -3.526690081e+00 -4.212929910e+00 -4.389922624e+00 2.84 -3.458194626e+00 -4.161380523e+00 -4.352102022e+00 2.86 -3.387989071e+00 -4.106719907e+00 -4.309192157e+00 2.88 -3.317482849e+00 -4.049399284e+00 -4.262608662e+00 2.90 -3.247675858e+00 -3.989206100e+00 -4.213297076e+00 2.92 -3.179036848e+00 -3.925929564e+00 -4.161923245e+00 2.94 -3.111718082e+00 -3.860201657e+00 -4.108924602e+00 2.96 -3.045717217e+00 -3.793873310e+00 -4.054546827e+00 2.98 -2.980933116e+00 -3.729398193e+00 -3.998808843e+00 3.00 -2.917192870e+00 -3.668361771e+00 -3.941611265e+00 3.02 -2.854262255e+00 -3.610567400e+00 -3.882809283e+00 3.04 -2.791851997e+00 -3.554466629e+00 -3.822227307e+00 3.06 -2.729624701e+00 -3.498238205e+00 -3.759673053e+00 3.08 -2.667200843e+00 -3.440647228e+00 -3.694945276e+00 3.10 -2.604163923e+00 -3.381397618e+00 -3.627847510e+00 3.12 -2.540103911e+00 -3.321003609e+00 -3.558236509e+00 3.14 -2.474822624e+00 -3.260290130e+00 -3.486199364e+00 3.16 -2.409210317e+00 -3.199994116e+00 -3.412152993e+00 3.18 -2.345178397e+00 -3.140568086e+00 -3.336977564e+00 3.20 -2.283920685e+00 -3.082235481e+00 -3.262033754e+00 3.22 -2.225607721e+00 -3.025113376e+00 -3.188942447e+00 3.24 -2.169208973e+00 -2.969266235e+00 -3.119192135e+00 3.26 -2.113467900e+00 -2.914701416e+00 -3.053719383e+00 3.28 -2.057279993e+00 -2.861353983e+00 -2.992647508e+00 3.30 -1.999762642e+00 -2.809069605e+00 -2.935374244e+00 3.32 -1.940286695e+00 -2.757583739e+00 -2.880967924e+00 3.34 -1.878805293e+00 -2.706493359e+00 -2.828570678e+00 3.36 -1.816610936e+00 -2.655219267e+00 -2.777617159e+00 3.38 -1.755059945e+00 -2.602982359e+00 -2.727863440e+00 3.40 -1.695083703e+00 -2.548904790e+00 -2.679267257e+00 3.42 -1.637267049e+00 -2.492502183e+00 -2.631776195e+00 3.44 -1.581632930e+00 -2.434915197e+00 -2.585166538e+00 3.46 -1.528051729e+00 -2.377956359e+00 -2.539114831e+00 3.48 -1.476427757e+00 -2.322757963e+00 -2.493240917e+00 3.50 -1.426693948e+00 -2.269533379e+00 -2.447113900e+00 3.52 -1.378800472e+00 -2.217620368e+00 -2.400292445e+00 3.54 -1.332700534e+00 -2.166285600e+00 -2.352432668e+00 3.56 -1.288336272e+00 -2.114853278e+00 -2.303653507e+00 3.58 -1.245629381e+00 -2.062746896e+00 -2.254729623e+00 3.60 -1.204477375e+00 -2.009505497e+00 -2.206423895e+00 3.62 -1.164754349e+00 -1.954846783e+00 -2.159206611e+00 3.64 -1.126315404e+00 -1.899225929e+00 -2.113294722e+00 3.66 -1.089001231e+00 -1.843429236e+00 -2.068404225e+00 3.68 -1.052642372e+00 -1.788084805e+00 -2.024049989e+00 3.70 -1.017063749e+00 -1.733697453e+00 -1.979699424e+00 3.72 -9.820908548e-01 -1.680662221e+00 -1.934786041e+00 3.74 -9.475605452e-01 -1.629056631e+00 -1.888728620e+00 3.76 -9.133408664e-01 -1.578889105e+00 -1.840956907e+00 3.78 -8.793620095e-01 -1.530185383e+00 -1.790949739e+00 3.80 -8.456541958e-01 -1.482972684e+00 -1.738696470e+00 3.82 -8.123919139e-01 -1.437267324e+00 -1.684973112e+00 3.84 -7.798640964e-01 -1.393067373e+00 -1.630637481e+00 3.86 -7.484187035e-01 -1.350349733e+00 -1.576484506e+00 3.88 -7.183428444e-01 -1.309069132e+00 -1.523228031e+00 3.90 -6.898155714e-01 -1.269158817e+00 -1.471147173e+00 3.92 -6.628831654e-01 -1.230532528e+00 -1.420383581e+00 3.94 -6.375153567e-01 -1.193087291e+00 -1.371100524e+00 3.96 -6.136274172e-01 -1.156706388e+00 -1.323464463e+00 3.98 -5.911211928e-01 -1.121262265e+00 -1.277623060e+00 4.00 -5.698943763e-01 -1.086619170e+00 -1.233683818e+00 4.02 -5.498523738e-01 -1.052635963e+00 -1.191698296e+00 4.04 -5.309082875e-01 -1.019170065e+00 -1.151654157e+00 4.06 -5.129862414e-01 -9.860844430e-01 -1.113476504e+00 4.08 -4.960187147e-01 -9.532600042e-01 -1.077036360e+00 4.10 -4.799462512e-01 -9.206143154e-01 -1.042163003e+00 4.12 -4.647138175e-01 -8.881360750e-01 -1.008657553e+00 4.14 -4.502680649e-01 -8.559138910e-01 -9.763062597e-01 4.16 -4.365573673e-01 -8.241435800e-01 -9.448932188e-01 4.18 -4.235314549e-01 -7.931168885e-01 -9.142138567e-01 4.20 -4.111400933e-01 -7.631206093e-01 -8.840915141e-01 4.22 -3.993282749e-01 -7.343886006e-01 -8.543952443e-01 4.24 -3.880377077e-01 -7.070472864e-01 -8.250680284e-01 4.26 -3.771951938e-01 -6.811331306e-01 -7.961480645e-01 4.28 -3.667364713e-01 -6.566147035e-01 -7.677621009e-01 4.30 -3.565996979e-01 -6.334286211e-01 -7.401236514e-01 4.32 -3.467374069e-01 -6.114970404e-01 -7.134457454e-01 4.34 -3.371431682e-01 -5.907388437e-01 -6.879059425e-01 4.36 -3.277976846e-01 -5.710746880e-01 -6.636089109e-01 4.38 -3.186881388e-01 -5.524274927e-01 -6.405780971e-01 4.40 -3.098146666e-01 -5.347239150e-01 -6.187916568e-01 4.42 -3.011115450e-01 -5.178918083e-01 -5.981844379e-01 4.44 -2.924869635e-01 -5.018604818e-01 -5.786830681e-01 4.46 -2.839063623e-01 -4.865587249e-01 -5.602045604e-01 4.48 -2.753392586e-01 -4.719142746e-01 -5.426699988e-01 4.50 -2.667576397e-01 -4.578567872e-01 -5.260028369e-01 4.52 -2.581713252e-01 -4.443182891e-01 -5.101318952e-01 4.54 -2.496604427e-01 -4.312368923e-01 -4.949918832e-01 4.56 -2.412959588e-01 -4.185522937e-01 -4.805222873e-01 4.58 -2.331152446e-01 -4.062095627e-01 -4.666681117e-01 4.60 -2.250999194e-01 -3.941569578e-01 -4.533787486e-01 4.62 -2.172720799e-01 -3.823401388e-01 -4.406063276e-01 4.64 -2.096390906e-01 -3.707117456e-01 -4.283081739e-01 4.66 -2.021884305e-01 -3.592321988e-01 -4.164455634e-01 4.68 -1.948936174e-01 -3.478611963e-01 -4.049869251e-01 4.70 -1.877194078e-01 -3.365636795e-01 -3.939026777e-01 4.72 -1.806257719e-01 -3.253204350e-01 -3.831666005e-01 4.74 -1.735706646e-01 -3.141153733e-01 -3.727528966e-01 4.76 -1.665118824e-01 -3.029216902e-01 -3.626278016e-01 4.78 -1.594074159e-01 -2.917230874e-01 -3.527656296e-01 4.80 -1.522161548e-01 -2.805196825e-01 -3.431430183e-01 4.82 -1.448981340e-01 -2.693252081e-01 -3.337380433e-01 4.84 -1.374144394e-01 -2.581534934e-01 -3.245539745e-01 4.86 -1.297267299e-01 -2.470451806e-01 -3.156030756e-01 4.88 -1.217984234e-01 -2.360856173e-01 -3.068765126e-01 4.90 -1.135969112e-01 -2.254142912e-01 -2.983832871e-01 4.92 -1.050955912e-01 -2.151811846e-01 -2.901296108e-01 4.94 -9.628737911e-02 -2.055193462e-01 -2.820691744e-01 4.96 -8.718676424e-02 -1.965148514e-01 -2.741415781e-01 4.98 -7.783727991e-02 -1.881874150e-01 -2.663225298e-01 5.00 -6.833016760e-02 -1.805141139e-01 -2.586022080e-01 5.02 -5.880056714e-02 -1.734447444e-01 -2.509612547e-01 5.04 -4.944233821e-02 -1.669066646e-01 -2.433944016e-01 5.06 -4.050947818e-02 -1.608277692e-01 -2.359400828e-01 5.08 -3.227315628e-02 -1.551338161e-01 -2.286622607e-01 5.10 -2.497766933e-02 -1.497553420e-01 -2.216073853e-01 5.12 -1.879665870e-02 -1.446645295e-01 -2.147949311e-01 5.14 -1.379197403e-02 -1.398446213e-01 -2.082001146e-01 5.16 -9.908747285e-03 -1.352766837e-01 -2.018300573e-01 5.18 -7.003480299e-03 -1.309348152e-01 -1.956796870e-01 5.20 -4.895560779e-03 -1.267880695e-01 -1.897281687e-01 5.22 -3.397786628e-03 -1.228024514e-01 -1.839431912e-01 5.24 -2.342220936e-03 -1.189428649e-01 -1.782853271e-01 5.26 -1.594390480e-03 -1.151745686e-01 -1.727116423e-01 5.28 -1.058474807e-03 -1.114641720e-01 -1.671782947e-01 5.30 -6.765844667e-04 -1.077804766e-01 -1.616427805e-01 5.32 -4.134292032e-04 -1.040948240e-01 -1.560653723e-01 5.34 -2.396358198e-04 -1.003809805e-01 -1.504097128e-01 5.36 -1.304141863e-04 -9.661501600e-02 -1.446430703e-01 5.38 -6.572072979e-05 -9.277473608e-02 -1.387360426e-01 5.40 -3.007554162e-05 -8.883909514e-02 -1.326621143e-01 5.42 -1.213324137e-05 -8.478863059e-02 -1.263985896e-01 5.44 -4.094110480e-06 -8.060458245e-02 -1.199255418e-01 5.46 -1.023071969e-06 -7.626892545e-02 -1.132260676e-01 5.48 -1.241384418e-07 -7.176700681e-02 -1.062903171e-01 5.50 2.671089065e-11 -6.708896295e-02 -9.911739338e-02 5.52 -2.865361755e-21 -6.222824714e-02 -9.171243094e-02 5.54 -2.271313270e-31 -5.718669233e-02 -8.409277309e-02 5.56 -6.330419292e-42 -5.198002565e-02 -7.629397748e-02 5.58 8.679223174e-52 -4.663854872e-02 -6.836782119e-02 5.60 1.170121517e-61 -4.121269636e-02 -6.038745954e-02 5.62 3.928759767e-72 -3.578285300e-02 -5.246000012e-02 5.64 -2.745249576e-82 -3.045921415e-02 -4.472673466e-02 5.66 -4.417124927e-92 -2.537022348e-02 -3.734991360e-02 5.68 -2.892672441e-102 -2.064961889e-02 -3.050056231e-02 5.70 2.126735288e-113 -1.641840105e-02 -2.433913400e-02 5.72 1.938407181e-122 -1.276309039e-02 -1.898745883e-02 5.74 1.316927263e-132 -9.720196214e-03 -1.450480629e-02 5.76 1.403898904e-143 -7.274250548e-03 -1.088007814e-02 5.78 -5.856546400e-153 -5.368337065e-03 -8.041644806e-03 5.80 -7.009350728e-163 -3.923365248e-03 -5.882044816e-03 5.82 -2.308803087e-173 -2.850463611e-03 -4.275086970e-03 5.84 2.188871832e-183 -2.063577899e-03 -3.095289593e-03 5.86 2.798962954e-193 -1.487625570e-03 -2.231433972e-03 5.88 1.422524604e-203 -1.062632489e-03 -1.593948691e-03 5.90 -2.687219161e-214 -7.451420420e-04 -1.117713063e-03 5.92 -1.229260866e-223 -5.079554954e-04 -7.619332431e-04 5.94 -8.220150910e-234 -3.348536867e-04 -5.022805301e-04 5.96 3.336561074e-245 -2.124214053e-04 -3.186321080e-04 5.98 4.260837309e-254 -1.288606534e-04 -1.932909802e-04 6.00 3.945911308e-264 -7.413686642e-05 -1.112052996e-04