# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuNi3 # 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 2023-06-29 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 3.078694572e+02 nan nan 0.92 2.750141990e+02 nan nan 0.94 2.463397948e+02 nan nan 0.96 2.210821357e+02 nan nan 0.98 1.986735862e+02 nan nan 1.00 1.786299042e+02 2.790656239e+02 3.157458693e+02 1.02 1.605213026e+02 2.519199889e+02 2.851385166e+02 1.04 1.441552721e+02 2.278955215e+02 2.583721183e+02 1.06 1.294686577e+02 2.065163597e+02 2.347610592e+02 1.08 1.163011401e+02 1.873371806e+02 2.137159671e+02 1.10 1.045136781e+02 1.699986258e+02 1.947235295e+02 1.12 9.395935483e+01 1.542097697e+02 1.774537382e+02 1.14 8.449021435e+01 1.397147514e+02 1.617324525e+02 1.16 7.598247787e+01 1.263665661e+02 1.474167233e+02 1.18 6.833632819e+01 1.141301099e+02 1.343589758e+02 1.20 6.146439886e+01 1.030197441e+02 1.224297159e+02 1.22 5.528537432e+01 9.301027319e+01 1.115137042e+02 1.24 4.973258440e+01 8.399801559e+01 1.015073729e+02 1.26 4.474285930e+01 7.588317138e+01 9.232477788e+01 1.28 4.025642172e+01 6.857868242e+01 8.389404828e+01 1.30 3.621690056e+01 6.200476855e+01 7.614969334e+01 1.32 3.257574783e+01 5.608619441e+01 6.903378893e+01 1.34 2.929478633e+01 5.075966426e+01 6.249812952e+01 1.36 2.633536468e+01 4.596458159e+01 5.651880193e+01 1.38 2.366113504e+01 4.164400789e+01 5.108054275e+01 1.40 2.123977433e+01 3.774757410e+01 4.616737785e+01 1.42 1.904286743e+01 3.423589054e+01 4.173994424e+01 1.44 1.704628334e+01 3.107314914e+01 3.775235733e+01 1.46 1.522517543e+01 2.822248427e+01 3.416303972e+01 1.48 1.355703143e+01 2.565042335e+01 3.093432858e+01 1.50 1.202199860e+01 2.332788096e+01 2.802952211e+01 1.52 1.060215213e+01 2.122631535e+01 2.541456692e+01 1.54 9.283218124e+00 1.931877640e+01 2.306184039e+01 1.56 8.062249763e+00 1.757981132e+01 2.094556860e+01 1.58 6.952043758e+00 1.598611800e+01 1.904097093e+01 1.60 5.963786473e+00 1.451613435e+01 1.732486007e+01 1.62 5.095725975e+00 1.315219646e+01 1.577859100e+01 1.64 4.328310437e+00 1.187715050e+01 1.438403514e+01 1.66 3.640918232e+00 1.068094913e+01 1.312309353e+01 1.68 3.014007972e+00 9.565424704e+00 1.197848462e+01 1.70 2.428930917e+00 8.536794749e+00 1.093325380e+01 1.72 1.872958137e+00 7.595097296e+00 9.973633991e+00 1.74 1.346814830e+00 6.730515297e+00 9.086615906e+00 1.76 8.544237000e-01 5.932510157e+00 8.259712779e+00 1.78 3.959640059e-01 5.191081593e+00 7.480996151e+00 1.80 -3.271155564e-02 4.496941047e+00 6.739143385e+00 1.82 -4.352755201e-01 3.841440901e+00 6.023925984e+00 1.84 -8.143380457e-01 3.216482386e+00 5.328794755e+00 1.86 -1.171908497e+00 2.614409971e+00 4.645268886e+00 1.88 -1.509656196e+00 2.028889124e+00 3.965003709e+00 1.90 -1.827999760e+00 1.455211594e+00 3.283885347e+00 1.92 -2.125202559e+00 8.960830732e-01 2.608095096e+00 1.94 -2.399031395e+00 3.631890504e-01 1.954901794e+00 1.96 -2.647277651e+00 -1.309773843e-01 1.343961468e+00 1.98 -2.869807952e+00 -5.815996788e-01 7.839281887e-01 2.00 -3.068497600e+00 -9.916001400e-01 2.711064306e-01 2.02 -3.245132779e+00 -1.364316716e+00 -1.986332778e-01 2.04 -3.400960326e+00 -1.702966968e+00 -6.290049368e-01 2.06 -3.536394280e+00 -2.010232363e+00 -1.023339450e+00 2.08 -3.652027848e+00 -2.288544249e+00 -1.384616383e+00 2.10 -3.750269948e+00 -2.539733849e+00 -1.715518012e+00 2.12 -3.833230485e+00 -2.765782695e+00 -2.018446489e+00 2.14 -3.902033360e+00 -2.968681672e+00 -2.295598353e+00 2.16 -3.957364697e+00 -3.150262794e+00 -2.548366566e+00 2.18 -3.999668593e+00 -3.312204484e+00 -2.777643345e+00 2.20 -4.029826482e+00 -3.456044186e+00 -2.985016882e+00 2.22 -4.048692100e+00 -3.582871008e+00 -3.171895636e+00 2.24 -4.057084768e+00 -3.693402528e+00 -3.339556767e+00 2.26 -4.055786703e+00 -3.788345985e+00 -3.489157977e+00 2.28 -4.045558492e+00 -3.868616543e+00 -3.621522676e+00 2.30 -4.027210775e+00 -3.935847032e+00 -3.737082695e+00 2.32 -4.001536752e+00 -3.990980367e+00 -3.836474724e+00 2.34 -3.969279692e+00 -4.035291372e+00 -3.921113768e+00 2.36 -3.931131591e+00 -4.069696966e+00 -3.992712233e+00 2.38 -3.887652394e+00 -4.095010501e+00 -4.052415682e+00 2.40 -3.839067501e+00 -4.112012022e+00 -4.101090833e+00 2.42 -3.786613906e+00 -4.121159610e+00 -4.138916581e+00 2.44 -3.731695252e+00 -4.123035318e+00 -4.166422272e+00 2.46 -3.674735127e+00 -4.118305061e+00 -4.184381422e+00 2.48 -3.616155558e+00 -4.107610219e+00 -4.193556887e+00 2.50 -3.556378157e+00 -4.091581617e+00 -4.194668091e+00 2.52 -3.495819030e+00 -4.070249241e+00 -4.188391041e+00 2.54 -3.434867010e+00 -4.043338112e+00 -4.175357540e+00 2.56 -3.373919162e+00 -4.011180260e+00 -4.156153185e+00 2.58 -3.312521779e+00 -3.974013675e+00 -4.131321383e+00 2.60 -3.250090902e+00 -3.931980136e+00 -4.101371888e+00 2.62 -3.186856642e+00 -3.885258582e+00 -4.066790979e+00 2.64 -3.123054347e+00 -3.835337283e+00 -4.028045943e+00 2.66 -3.058913508e+00 -3.783302636e+00 -3.985498468e+00 2.68 -2.994579737e+00 -3.729377234e+00 -3.939300837e+00 2.70 -2.930175009e+00 -3.673737175e+00 -3.889632871e+00 2.72 -2.865819876e+00 -3.616552500e+00 -3.838159400e+00 2.74 -2.801607440e+00 -3.558031027e+00 -3.785750544e+00 2.76 -2.737614529e+00 -3.498385309e+00 -3.732768166e+00 2.78 -2.673904150e+00 -3.437806870e+00 -3.679199091e+00 2.80 -2.610527750e+00 -3.376495218e+00 -3.624371373e+00 2.82 -2.547526134e+00 -3.314662463e+00 -3.568414502e+00 2.84 -2.484928476e+00 -3.252532184e+00 -3.511454549e+00 2.86 -2.422750464e+00 -3.190334757e+00 -3.453602044e+00 2.88 -2.360992542e+00 -3.128303439e+00 -3.394973776e+00 2.90 -2.299649402e+00 -3.066671939e+00 -3.335691856e+00 2.92 -2.238718021e+00 -3.005671915e+00 -3.275881865e+00 2.94 -2.178178283e+00 -2.945471113e+00 -3.215669940e+00 2.96 -2.117980981e+00 -2.885488143e+00 -3.155179544e+00 2.98 -2.058357976e+00 -2.825614121e+00 -3.094510086e+00 3.00 -1.999585328e+00 -2.765923706e+00 -3.033719953e+00 3.02 -1.941655691e+00 -2.706479861e+00 -2.972878925e+00 3.04 -1.884564000e+00 -2.647335583e+00 -2.912077698e+00 3.06 -1.828311120e+00 -2.588532582e+00 -2.851398505e+00 3.08 -1.772900823e+00 -2.530100299e+00 -2.790914812e+00 3.10 -1.718337912e+00 -2.472054238e+00 -2.730692787e+00 3.12 -1.664629325e+00 -2.414395579e+00 -2.670792623e+00 3.14 -1.611782650e+00 -2.357112115e+00 -2.611269060e+00 3.16 -1.559805089e+00 -2.300180185e+00 -2.552171979e+00 3.18 -1.508702543e+00 -2.243566561e+00 -2.493546489e+00 3.20 -1.458478965e+00 -2.187232114e+00 -2.435429664e+00 3.22 -1.409137320e+00 -2.131181073e+00 -2.377847305e+00 3.24 -1.360682526e+00 -2.075648009e+00 -2.320819418e+00 3.26 -1.313121767e+00 -2.020668915e+00 -2.264361631e+00 3.28 -1.266462269e+00 -1.966338812e+00 -2.208485342e+00 3.30 -1.220711161e+00 -1.912731427e+00 -2.153193924e+00 3.32 -1.175875386e+00 -1.859856500e+00 -2.098495258e+00 3.34 -1.131961676e+00 -1.807722933e+00 -2.044720508e+00 3.36 -1.088976266e+00 -1.756337968e+00 -1.992034197e+00 3.38 -1.046925084e+00 -1.705706754e+00 -1.940473415e+00 3.40 -1.005813598e+00 -1.655831961e+00 -1.889963457e+00 3.42 -9.656466796e-01 -1.606715893e+00 -1.840160285e+00 3.44 -9.264287646e-01 -1.558360982e+00 -1.791039046e+00 3.46 -8.881635938e-01 -1.510770136e+00 -1.742602178e+00 3.48 -8.508545042e-01 -1.463946346e+00 -1.694852386e+00 3.50 -8.145045242e-01 -1.417892954e+00 -1.647793029e+00 3.52 -7.791159933e-01 -1.372613465e+00 -1.601427717e+00 3.54 -7.446912355e-01 -1.328111430e+00 -1.555760008e+00 3.56 -7.112321732e-01 -1.284390509e+00 -1.510793202e+00 3.58 -6.787404702e-01 -1.241454370e+00 -1.466529738e+00 3.60 -6.472185555e-01 -1.199306561e+00 -1.422970806e+00 3.62 -6.166681670e-01 -1.157951434e+00 -1.380117340e+00 3.64 -5.870918164e-01 -1.117394246e+00 -1.337970169e+00 3.66 -5.584924143e-01 -1.077640032e+00 -1.296528809e+00 3.68 -5.308739134e-01 -1.038693859e+00 -1.255791578e+00 3.70 -5.042413100e-01 -1.000562247e+00 -1.215757039e+00 3.72 -4.786007155e-01 -9.632518507e-01 -1.176424038e+00 3.74 -4.539600049e-01 -9.267689248e-01 -1.137792346e+00 3.76 -4.303292069e-01 -8.911193188e-01 -1.099862884e+00 3.78 -4.077212377e-01 -8.563088707e-01 -1.062637644e+00 3.80 -3.861518019e-01 -8.223429904e-01 -1.026119124e+00 3.82 -3.656428786e-01 -7.892266953e-01 -9.903103971e-01 3.84 -3.462228753e-01 -7.569652165e-01 -9.552141361e-01 3.86 -3.279201066e-01 -7.255634753e-01 -9.208323287e-01 3.88 -3.107750092e-01 -6.950261376e-01 -8.871666649e-01 3.90 -2.948226722e-01 -6.653584469e-01 -8.542172358e-01 3.92 -2.800328320e-01 -6.365658175e-01 -8.219832617e-01 3.94 -2.658627541e-01 -6.086538186e-01 -7.904629635e-01 3.96 -2.522210745e-01 -5.816281096e-01 -7.596536446e-01 3.98 -2.390982355e-01 -5.554942664e-01 -7.295525614e-01 4.00 -2.264825619e-01 -5.302585334e-01 -7.001560556e-01 4.02 -2.143932328e-01 -5.059280519e-01 -6.714596628e-01 4.04 -2.028076701e-01 -4.825109915e-01 -6.434582526e-01 4.06 -1.917172218e-01 -4.600170297e-01 -6.161465361e-01 4.08 -1.811537947e-01 -4.384580644e-01 -5.895187882e-01 4.10 -1.710931207e-01 -4.178473956e-01 -5.635684983e-01 4.12 -1.614990571e-01 -3.982005201e-01 -5.382885483e-01 4.14 -1.524288982e-01 -3.795362715e-01 -5.136717743e-01 4.16 -1.439132780e-01 -3.617817227e-01 -4.897102475e-01 4.18 -1.358647652e-01 -3.445920668e-01 -4.663959725e-01 4.20 -1.282364312e-01 -3.279180176e-01 -4.437210277e-01 4.22 -1.211019499e-01 -3.117540072e-01 -4.216772010e-01 4.24 -1.145169851e-01 -2.960823705e-01 -4.002555918e-01 4.26 -1.084289292e-01 -2.808991204e-01 -3.794496224e-01 4.28 -1.027794423e-01 -2.661860339e-01 -3.592548900e-01 4.30 -9.746082953e-02 -2.519372372e-01 -3.396638091e-01 4.32 -9.227340686e-02 -2.381493628e-01 -3.206737587e-01 4.34 -8.722643289e-02 -2.247985327e-01 -3.022801228e-01 4.36 -8.232771811e-02 -2.118905906e-01 -2.844725649e-01 4.38 -7.758769178e-02 -1.994298884e-01 -2.672601164e-01 4.40 -7.301350399e-02 -1.873606005e-01 -2.506183841e-01 4.42 -6.861131092e-02 -1.757727123e-01 -2.345743180e-01 4.44 -6.438846288e-02 -1.645929827e-01 -2.190869167e-01 4.46 -6.035319096e-02 -1.537954878e-01 -2.042026558e-01 4.48 -5.651475439e-02 -1.433587558e-01 -1.898723112e-01 4.50 -5.288341534e-02 -1.332977013e-01 -1.761378693e-01 4.52 -4.946988774e-02 -1.236358042e-01 -1.630667623e-01 4.54 -4.628499768e-02 -1.143416052e-01 -1.504585961e-01 4.56 -4.333639950e-02 -1.054359682e-01 -1.384577283e-01 4.58 -4.061598468e-02 -9.696909437e-02 -1.271116008e-01 4.60 -3.814096595e-02 -8.898234372e-02 -1.162676538e-01 4.62 -3.592531795e-02 -8.150929157e-02 -1.059726617e-01 4.64 -3.397306723e-02 -7.458564482e-02 -9.632134645e-02 4.66 -3.228286033e-02 -6.824213311e-02 -8.738533051e-02 4.68 -3.085202797e-02 -6.250224756e-02 -7.924025113e-02 4.70 -2.967505477e-02 -5.741491744e-02 -7.195504469e-02 4.72 -2.874445739e-02 -5.301919780e-02 -6.559792106e-02 4.74 -2.805280708e-02 -4.934513576e-02 -6.023381257e-02 4.76 -2.759407141e-02 -4.641840351e-02 -5.592340699e-02 4.78 -2.736432433e-02 -4.426443819e-02 -5.272458294e-02 4.80 -2.733114513e-02 -4.280260480e-02 -5.053495082e-02 4.82 -2.732936234e-02 -4.148778082e-02 -4.856271486e-02 4.84 -2.733141445e-02 -4.023897400e-02 -4.668950463e-02 4.86 -2.733441714e-02 -3.905523677e-02 -4.491389878e-02 4.88 -2.733669410e-02 -3.793559826e-02 -4.323444101e-02 4.90 -2.733775896e-02 -3.687785650e-02 -4.164782838e-02 4.92 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