# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mahata-A-Mukhopadhyay-T-Asle-Zaeem-M--Al-Cu # implementation = 2022--Mahata-A--Al-Cu--LAMMPS--ipr1 # composition = Al3Cu # 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 4.622389238e+02 nan nan 0.92 4.295198701e+02 nan nan 0.94 3.991158889e+02 nan nan 0.96 3.707584530e+02 nan nan 0.98 3.442431441e+02 4.617102091e+02 nan 1.00 3.194122456e+02 4.317472696e+02 nan 1.02 2.960372593e+02 4.035631159e+02 4.326978340e+02 1.04 2.739817704e+02 3.768099981e+02 4.062412394e+02 1.06 2.532166462e+02 3.514392536e+02 3.809730057e+02 1.08 2.337104649e+02 3.274091975e+02 3.568578012e+02 1.10 2.154285743e+02 3.046818210e+02 3.338690656e+02 1.12 1.983327423e+02 2.832205188e+02 3.119851972e+02 1.14 1.823812100e+02 2.629885701e+02 2.911867584e+02 1.16 1.675290177e+02 2.439481973e+02 2.714544993e+02 1.18 1.537285023e+02 2.260600631e+02 2.527680293e+02 1.20 1.409298889e+02 2.092830871e+02 2.351049935e+02 1.22 1.290819217e+02 1.935744925e+02 2.184406352e+02 1.24 1.181324904e+02 1.788900070e+02 2.027476465e+02 1.26 1.080292259e+02 1.651841629e+02 1.879962283e+02 1.28 9.872004506e+01 1.524106532e+02 1.741542960e+02 1.30 9.015363437e+01 1.405227095e+02 1.611877817e+02 1.32 8.227986591e+01 1.294734796e+02 1.490609918e+02 1.34 7.505014511e+01 1.192163878e+02 1.377369926e+02 1.36 6.841769175e+01 1.097054654e+02 1.271779998e+02 1.38 6.233775762e+01 1.008956466e+02 1.173457563e+02 1.40 5.676778634e+01 9.274302395e+01 1.082018866e+02 1.42 5.166752097e+01 8.520506391e+01 9.970822135e+01 1.44 4.699906564e+01 7.824078187e+01 9.182708552e+01 1.46 4.272690755e+01 7.181087909e+01 8.452155032e+01 1.48 3.881790530e+01 6.587784399e+01 7.775564702e+01 1.50 3.524124930e+01 6.040602101e+01 7.149454403e+01 1.52 3.196839967e+01 5.536165066e+01 6.570468924e+01 1.54 2.897300623e+01 5.071288399e+01 6.035391979e+01 1.56 2.623081501e+01 4.642977528e+01 5.541154217e+01 1.58 2.371956504e+01 4.248425630e+01 5.084838599e+01 1.60 2.141887848e+01 3.885009495e+01 4.663683381e+01 1.62 1.931014704e+01 3.550284165e+01 4.275082967e+01 1.64 1.737641699e+01 3.241976592e+01 3.916586982e+01 1.66 1.560227447e+01 2.957978522e+01 3.585898024e+01 1.68 1.397373288e+01 2.696338861e+01 3.280868254e+01 1.70 1.247812338e+01 2.455255672e+01 2.999494988e+01 1.72 1.110398947e+01 2.233067950e+01 2.739915487e+01 1.74 9.840986409e+00 2.028247151e+01 2.500401196e+01 1.76 8.679785727e+00 1.839386912e+01 2.279351523e+01 1.78 7.611985329e+00 1.665193273e+01 2.075287346e+01 1.80 6.630017869e+00 1.504477150e+01 1.886844377e+01 1.82 5.727026196e+00 1.356147229e+01 1.712766439e+01 1.84 4.896767027e+00 1.219203146e+01 1.551898796e+01 1.86 4.133543155e+00 1.092728955e+01 1.403181584e+01 1.88 3.432128824e+00 9.758868975e+00 1.265643387e+01 1.90 2.787722293e+00 8.679115002e+00 1.138395030e+01 1.92 2.195910018e+00 7.681039865e+00 1.020623614e+01 1.94 1.652634040e+00 6.758270079e+00 9.115867899e+00 1.96 1.154162259e+00 5.904996289e+00 8.106073484e+00 1.98 6.970612944e-01 5.115919529e+00 7.170680693e+00 2.00 2.781717057e-01 4.386201871e+00 6.304068199e+00 2.02 -1.054146266e-01 3.711416487e+00 5.501103213e+00 2.04 -4.563751869e-01 3.087492429e+00 4.757069259e+00 2.06 -7.771757264e-01 2.510681462e+00 4.067626096e+00 2.08 -1.070087555e+00 1.977531953e+00 3.428779414e+00 2.10 -1.337203370e+00 1.484864924e+00 2.836853005e+00 2.12 -1.580451742e+00 1.029752145e+00 2.288463323e+00 2.14 -1.801610390e+00 6.094960312e-01 1.780496096e+00 2.16 -2.002318344e+00 2.216111639e-01 1.310084827e+00 2.18 -2.184087101e+00 -1.361926330e-01 8.745910780e-01 2.20 -2.348310857e+00 -4.660258852e-01 4.715862972e-01 2.22 -2.496275895e+00 -7.698337926e-01 9.883509004e-02 2.24 -2.629169213e+00 -1.049409394e+00 -2.457201583e-01 2.26 -2.748086671e+00 -1.306406326e+00 -5.639744196e-01 2.28 -2.854042541e+00 -1.542356046e+00 -8.576821916e-01 2.30 -2.947978013e+00 -1.758682955e+00 -1.128476816e+00 2.32 -3.030766927e+00 -1.956712783e+00 -1.377879970e+00 2.34 -3.103220868e+00 -2.137679804e+00 -1.607309670e+00 2.36 -3.166093843e+00 -2.302733517e+00 -1.818087684e+00 2.38 -3.220086603e+00 -2.452944810e+00 -2.011446408e+00 2.40 -3.265850611e+00 -2.589311650e+00 -2.188535207e+00 2.42 -3.303991703e+00 -2.712764352e+00 -2.350426305e+00 2.44 -3.335073465e+00 -2.824170439e+00 -2.498120245e+00 2.46 -3.359620336e+00 -2.924339138e+00 -2.632550925e+00 2.48 -3.378120479e+00 -3.014025540e+00 -2.754590288e+00 2.50 -3.391028424e+00 -3.093934449e+00 -2.865052657e+00 2.52 -3.398767503e+00 -3.164723933e+00 -2.964698750e+00 2.54 -3.401732110e+00 -3.227008622e+00 -3.054239417e+00 2.56 -3.400289772e+00 -3.281362755e+00 -3.134339086e+00 2.58 -3.394783070e+00 -3.328322998e+00 -3.205618977e+00 2.60 -3.385531409e+00 -3.368391062e+00 -3.268660070e+00 2.62 -3.372832660e+00 -3.402036118e+00 -3.324005870e+00 2.64 -3.356964671e+00 -3.429697041e+00 -3.372164960e+00 2.66 -3.338186666e+00 -3.451784492e+00 -3.413613385e+00 2.68 -3.316740541e+00 -3.468682833e+00 -3.448796855e+00 2.70 -3.292852059e+00 -3.480751927e+00 -3.478132793e+00 2.72 -3.266731964e+00 -3.488328781e+00 -3.502012239e+00 2.74 -3.238577001e+00 -3.491729091e+00 -3.520801617e+00 2.76 -3.208570870e+00 -3.491248665e+00 -3.534844380e+00 2.78 -3.176885107e+00 -3.487164745e+00 -3.544462528e+00 2.80 -3.143679900e+00 -3.479737239e+00 -3.549958037e+00 2.82 -3.109104845e+00 -3.469209857e+00 -3.551614169e+00 2.84 -3.073299650e+00 -3.455811177e+00 -3.549696703e+00 2.86 -3.036394789e+00 -3.439755626e+00 -3.544455073e+00 2.88 -2.998512100e+00 -3.421244397e+00 -3.536123430e+00 2.90 -2.959765358e+00 -3.400466302e+00 -3.524921629e+00 2.92 -2.920260788e+00 -3.377598561e+00 -3.511056149e+00 2.94 -2.880097556e+00 -3.352807542e+00 -3.494720946e+00 2.96 -2.839368220e+00 -3.326249447e+00 -3.476098251e+00 2.98 -2.798159149e+00 -3.298070950e+00 -3.455359313e+00 3.00 -2.756550917e+00 -3.268409793e+00 -3.432665089e+00 3.02 -2.714618667e+00 -3.237395420e+00 -3.408166887e+00 3.04 -2.672432449e+00 -3.205150365e+00 -3.382006968e+00 3.06 -2.630057539e+00 -3.171789096e+00 -3.354319108e+00 3.08 -2.587554734e+00 -3.137414645e+00 -3.325229116e+00 3.10 -2.544980630e+00 -3.102130350e+00 -3.294855325e+00 3.12 -2.502387873e+00 -3.066030833e+00 -3.263309044e+00 3.14 -2.459825411e+00 -3.029204910e+00 -3.230694986e+00 3.16 -2.417338707e+00 -2.991735990e+00 -3.197111661e+00 3.18 -2.374969959e+00 -2.953702390e+00 -3.162651749e+00 3.20 -2.332758291e+00 -2.915177641e+00 -3.127402447e+00 3.22 -2.290739941e+00 -2.876230761e+00 -3.091445788e+00 3.24 -2.248948433e+00 -2.836926522e+00 -3.054858950e+00 3.26 -2.207414736e+00 -2.797325692e+00 -3.017714536e+00 3.28 -2.166167421e+00 -2.757485268e+00 -2.980080838e+00 3.30 -2.125232800e+00 -2.717458690e+00 -2.942022089e+00 3.32 -2.084635061e+00 -2.677296042e+00 -2.903598692e+00 3.34 -2.044396392e+00 -2.637044245e+00 -2.864867439e+00 3.36 -2.004537102e+00 -2.596747233e+00 -2.825881717e+00 3.38 -1.965075729e+00 -2.556446120e+00 -2.786691698e+00 3.40 -1.926029148e+00 -2.516179357e+00 -2.747344519e+00 3.42 -1.887412665e+00 -2.475982883e+00 -2.707884450e+00 3.44 -1.849240112e+00 -2.435890260e+00 -2.668353054e+00 3.46 -1.811523935e+00 -2.395932805e+00 -2.628789335e+00 3.48 -1.774275274e+00 -2.356139716e+00 -2.589268880e+00 3.50 -1.737504041e+00 -2.316538185e+00 -2.550778981e+00 3.52 -1.701218994e+00 -2.277153506e+00 -2.515584898e+00 3.54 -1.665427805e+00 -2.238009183e+00 -2.479539857e+00 3.56 -1.630137127e+00 -2.199127025e+00 -2.440146610e+00 3.58 -1.595352652e+00 -2.160527236e+00 -2.400911891e+00 3.60 -1.561079170e+00 -2.122228503e+00 -2.361860193e+00 3.62 -1.527320628e+00 -2.084248081e+00 -2.323014367e+00 3.64 -1.494080176e+00 -2.046601863e+00 -2.284395716e+00 3.66 -1.461360219e+00 -2.009304463e+00 -2.246024070e+00 3.68 -1.429162463e+00 -1.972369277e+00 -2.207917869e+00 3.70 -1.397487961e+00 -1.935808552e+00 -2.170094229e+00 3.72 -1.366337149e+00 -1.899633449e+00 -2.132569017e+00 3.74 -1.335709891e+00 -1.863854099e+00 -2.095356912e+00 3.76 -1.305605514e+00 -1.828479663e+00 -2.058471470e+00 3.78 -1.276022841e+00 -1.793518378e+00 -2.021925180e+00 3.80 -1.246960229e+00 -1.758977614e+00 -1.985729518e+00 3.82 -1.218415598e+00 -1.724863919e+00 -1.949895003e+00 3.84 -1.190386460e+00 -1.691183062e+00 -1.914431244e+00 3.86 -1.162869949e+00 -1.657940078e+00 -1.879346990e+00 3.88 -1.135862846e+00 -1.625139309e+00 -1.844650171e+00 3.90 -1.109361610e+00 -1.592784441e+00 -1.810347942e+00 3.92 -1.083362394e+00 -1.560878541e+00 -1.776446724e+00 3.94 -1.057861073e+00 -1.529424094e+00 -1.742952242e+00 3.96 -1.032853265e+00 -1.498423032e+00 -1.709869561e+00 3.98 -1.008334353e+00 -1.467876769e+00 -1.677203121e+00 4.00 -9.842994983e-01 -1.437786230e+00 -1.644956770e+00 4.02 -9.607079287e-01 -1.408151879e+00 -1.613133796e+00 4.04 -9.374212168e-01 -1.378973746e+00 -1.581736953e+00 4.06 -9.225087671e-01 -1.350251454e+00 -1.550768496e+00 4.08 -9.536052852e-01 -1.321984242e+00 -1.520230203e+00 4.10 -9.368524304e-01 -1.294170988e+00 -1.490123402e+00 4.12 -9.183384803e-01 -1.266810236e+00 -1.460448997e+00 4.14 -9.001574970e-01 -1.239900209e+00 -1.431207488e+00 4.16 -8.823055909e-01 -1.213438836e+00 -1.402398998e+00 4.18 -8.647788120e-01 -1.187423769e+00 -1.374023291e+00 4.20 -8.475731567e-01 -1.161852399e+00 -1.346079794e+00 4.22 -8.306845749e-01 -1.136721877e+00 -1.318567615e+00 4.24 -8.141089750e-01 -1.112029129e+00 -1.291485560e+00 4.26 -7.978422311e-01 -1.087654359e+00 -1.264832158e+00 4.28 -7.818801873e-01 -1.061221911e+00 -1.238605667e+00 4.30 -7.662186636e-01 -1.024986024e+00 -1.212804100e+00 4.32 -7.508534609e-01 -9.703372510e-01 -1.187425234e+00 4.34 -7.357803653e-01 -9.380332841e-01 -1.162466626e+00 4.36 -7.209951526e-01 -9.179663584e-01 -1.137925630e+00 4.38 -7.064935927e-01 -8.982612142e-01 -1.113799406e+00 4.40 -6.913442746e-01 -8.789138276e-01 -1.090084936e+00 4.42 -6.586223371e-01 -8.599201123e-01 -1.066779035e+00 4.44 -5.581738045e-01 -8.412759260e-01 -1.043878362e+00 4.46 -3.501194902e-01 -8.229770770e-01 -1.021379431e+00 4.48 -2.551297031e-01 -8.050193299e-01 -9.992786250e-01 4.50 -2.493347608e-01 -7.873984112e-01 -9.775722006e-01 4.52 -2.436642699e-01 -7.701100144e-01 -9.562563018e-01 4.54 -2.381158592e-01 -7.531498055e-01 -9.353269677e-01 4.56 -2.326871895e-01 -7.365134273e-01 -9.147801412e-01 4.58 -2.273759538e-01 -7.201965043e-01 -8.946116780e-01 4.60 -2.221798776e-01 -7.041946470e-01 -8.748173538e-01 4.62 -2.170967191e-01 -6.885034558e-01 -8.553928726e-01 4.64 -2.121242691e-01 -6.731185250e-01 -8.363338735e-01 4.66 -2.072603510e-01 -6.580354466e-01 -8.176359379e-01 4.68 -2.025028211e-01 -6.432498136e-01 -7.992945960e-01 4.70 -1.978495685e-01 -6.287572233e-01 -7.813053329e-01 4.72 -1.932985149e-01 -6.145532807e-01 -7.636635948e-01 4.74 -1.888476145e-01 -6.006336011e-01 -7.463647947e-01 4.76 -1.844948543e-01 -5.869938131e-01 -7.294043175e-01 4.78 -1.802382535e-01 -5.736295613e-01 -7.127775254e-01 4.80 -1.760758635e-01 -5.605365085e-01 -6.964797628e-01 4.82 -1.720057679e-01 -5.477103382e-01 -6.805063608e-01 4.84 -1.680260823e-01 -5.351467569e-01 -6.648526415e-01 4.86 -1.641349536e-01 -5.228414961e-01 -6.495139225e-01 4.88 -1.603305606e-01 -5.107903141e-01 -6.344855205e-01 4.90 -1.566111129e-01 -4.989889980e-01 -6.197627553e-01 4.92 -1.526408411e-01 -4.865391193e-01 -6.043939345e-01 4.94 -1.442073078e-01 -4.620678022e-01 -5.762339697e-01 4.96 -1.203371387e-01 -3.941057069e-01 -4.996101978e-01 4.98 -6.637423154e-02 -2.296562577e-01 -3.026879392e-01 5.00 -2.378897624e-22 -5.917358160e-22 -6.145088188e-22 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 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