# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = AlPd3 # 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 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 -2.949166657e+03 nan nan 1.08 -2.714614460e+03 nan nan 1.10 -2.498532898e+03 nan nan 1.12 -2.298282968e+03 nan nan 1.14 -2.111969051e+03 nan nan 1.16 -1.938085852e+03 nan nan 1.18 -1.775136392e+03 -2.699263847e+03 -3.087205227e+03 1.20 -1.621737818e+03 -2.494783338e+03 -2.864130866e+03 1.22 -1.477412180e+03 -2.303878517e+03 -2.656371560e+03 1.24 -1.341973940e+03 -2.125768186e+03 -2.462547280e+03 1.26 -1.215209722e+03 -1.959646819e+03 -2.281252988e+03 1.28 -1.096882538e+03 -1.804698039e+03 -2.111064398e+03 1.30 -9.867355711e+02 -1.660096719e+03 -1.950794873e+03 1.32 -8.844969335e+02 -1.525003051e+03 -1.799992101e+03 1.34 -7.898890535e+02 -1.398567162e+03 -1.658284033e+03 1.36 -7.026199368e+02 -1.279932817e+03 -1.525282990e+03 1.38 -6.223902205e+02 -1.168445515e+03 -1.400585897e+03 1.40 -5.489639837e+02 -1.063881569e+03 -1.283807051e+03 1.42 -4.819974751e+02 -9.660383935e+02 -1.174604435e+03 1.44 -4.211639641e+02 -8.747051035e+02 -1.072627824e+03 1.46 -3.661593998e+02 -7.896600956e+02 -9.775210254e+02 1.48 -3.166780753e+02 -7.106701467e+02 -8.889222750e+02 1.50 -2.724115960e+02 -6.374783671e+02 -8.064646323e+02 1.52 -2.330506962e+02 -5.698787733e+02 -7.297769025e+02 1.54 -1.982845078e+02 -5.076185681e+02 -6.584663301e+02 1.56 -1.677986207e+02 -4.504250077e+02 -5.922156574e+02 1.58 -1.412772839e+02 -3.980560991e+02 -5.305988166e+02 1.60 -1.184072418e+02 -3.502655199e+02 -4.734036395e+02 1.62 -9.887783464e+01 -3.068081651e+02 -4.204789097e+02 1.64 -8.237712033e+01 -2.674401359e+02 -3.716688972e+02 1.66 -6.859060348e+01 -2.319140910e+02 -3.268134057e+02 1.68 -5.720410325e+01 -1.999768008e+02 -2.857464144e+02 1.70 -4.790599314e+01 -1.713718127e+02 -2.482997863e+02 1.72 -4.038335241e+01 -1.458410069e+02 -2.143044791e+02 1.74 -3.431852375e+01 -1.231495833e+02 -1.835911489e+02 1.76 -2.939084364e+01 -1.031115261e+02 -1.559875752e+02 1.78 -2.528163048e+01 -8.554039883e+01 -1.313162634e+02 1.80 -2.173421287e+01 -7.024883617e+01 -1.093975512e+02 1.82 -1.857052994e+01 -5.704849313e+01 -9.005305363e+01 1.84 -1.572295540e+01 -4.574986372e+01 -7.310840933e+01 1.86 -1.319111201e+01 -3.616083351e+01 -5.839297590e+01 1.88 -1.096541343e+01 -2.808650879e+01 -4.573538350e+01 1.90 -9.033041629e+00 -2.133222453e+01 -3.496073009e+01 1.92 -7.380775034e+00 -1.570724373e+01 -2.589199400e+01 1.94 -5.995535471e+00 -1.104559890e+01 -1.835154604e+01 1.96 -4.863542704e+00 -7.239853284e+00 -1.216055089e+01 1.98 -3.969390093e+00 -4.181542484e+00 -7.138948105e+00 2.00 -3.294997929e+00 -1.765765685e+00 -3.119485491e+00 2.02 -2.819561353e+00 6.958679518e-02 -3.980440439e-03 2.04 -2.520619692e+00 1.381135194e+00 2.297487044e+00 2.06 -2.375073584e+00 2.226055871e+00 3.876300233e+00 2.08 -2.359697616e+00 2.663385311e+00 4.824452300e+00 2.10 -2.451382327e+00 2.754283857e+00 5.233281133e+00 2.12 -2.627745123e+00 2.561394494e+00 5.194355948e+00 2.14 -2.868013555e+00 2.148006569e+00 4.801225361e+00 2.16 -3.153043851e+00 1.577435784e+00 4.149884420e+00 2.18 -3.463704741e+00 9.124308753e-01 3.336923055e+00 2.20 -3.779026295e+00 2.146295864e-01 2.457426357e+00 2.22 -4.075743373e+00 -4.554209428e-01 1.604253561e+00 2.24 -4.338472281e+00 -1.062080094e+00 8.318182644e-01 2.26 -4.567998620e+00 -1.613284099e+00 1.280627897e-01 2.28 -4.763922215e+00 -2.112271213e+00 -5.126250591e-01 2.30 -4.926624308e+00 -2.562226264e+00 -1.095251033e+00 2.32 -5.057319842e+00 -2.967025210e+00 -1.624135467e+00 2.34 -5.158470412e+00 -3.332035220e+00 -2.103715437e+00 2.36 -5.233442056e+00 -3.663264907e+00 -2.538273575e+00 2.38 -5.285651294e+00 -3.965372994e+00 -2.931207815e+00 2.40 -5.318135448e+00 -4.240527985e+00 -3.284723048e+00 2.42 -5.333889505e+00 -4.488669632e+00 -3.600021034e+00 2.44 -5.335922636e+00 -4.708721006e+00 -3.878048026e+00 2.46 -5.326770349e+00 -4.899589131e+00 -4.120374298e+00 2.48 -5.307859822e+00 -5.060589514e+00 -4.330210951e+00 2.50 -5.279640296e+00 -5.191582789e+00 -4.512789574e+00 2.52 -5.242014016e+00 -5.292920081e+00 -4.674443757e+00 2.54 -5.194919098e+00 -5.365743566e+00 -4.820657375e+00 2.56 -5.138695278e+00 -5.412411659e+00 -4.954317389e+00 2.58 -5.074103313e+00 -5.436433936e+00 -5.075609818e+00 2.60 -5.002008891e+00 -5.441901326e+00 -5.183231166e+00 2.62 -4.923206173e+00 -5.432847458e+00 -5.275760926e+00 2.64 -4.838404800e+00 -5.412833467e+00 -5.352498008e+00 2.66 -4.748224788e+00 -5.384597390e+00 -5.413710139e+00 2.68 -4.653191155e+00 -5.349763973e+00 -5.460472519e+00 2.70 -4.553729897e+00 -5.308738274e+00 -5.494251570e+00 2.72 -4.450196917e+00 -5.261200920e+00 -5.516625452e+00 2.74 -4.342936289e+00 -5.206675122e+00 -5.528857025e+00 2.76 -4.232405657e+00 -5.144892516e+00 -5.531579322e+00 2.78 -4.119341098e+00 -5.076020404e+00 -5.524763864e+00 2.80 -4.004909987e+00 -5.000741912e+00 -5.507918979e+00 2.82 -3.890708142e+00 -4.920149204e+00 -5.480402829e+00 2.84 -3.778517972e+00 -4.835651025e+00 -5.441623551e+00 2.86 -3.669913853e+00 -4.748948101e+00 -5.391176698e+00 2.88 -3.566023751e+00 -4.661871032e+00 -5.328969647e+00 2.90 -3.467664085e+00 -4.576064786e+00 -5.255362104e+00 2.92 -3.375721367e+00 -4.492681960e+00 -5.171415446e+00 2.94 -3.291437994e+00 -4.412281523e+00 -5.079135416e+00 2.96 -3.216360103e+00 -4.334953852e+00 -4.981434043e+00 2.98 -3.152094801e+00 -4.260561411e+00 -4.881617157e+00 3.00 -3.099458194e+00 -4.188934580e+00 -4.782556555e+00 3.02 -3.058567654e+00 -4.119973263e+00 -4.685977046e+00 3.04 -3.029071701e+00 -4.053661980e+00 -4.592272809e+00 3.06 -3.009665136e+00 -3.990019309e+00 -4.500872451e+00 3.08 -2.998286248e+00 -3.929008166e+00 -4.410809964e+00 3.10 -2.993302137e+00 -3.870498632e+00 -4.321180633e+00 3.12 -2.993742015e+00 -3.814269422e+00 -4.231373809e+00 3.14 -2.998960593e+00 -3.760007117e+00 -4.141119941e+00 3.16 -3.008335926e+00 -3.707310827e+00 -4.050380893e+00 3.18 -3.020938592e+00 -3.655704413e+00 -3.959163373e+00 3.20 -3.035728470e+00 -3.604668145e+00 -3.867509300e+00 3.22 -3.051715094e+00 -3.553680540e+00 -3.775589356e+00 3.24 -3.068041941e+00 -3.502297307e+00 -3.683837332e+00 3.26 -3.084023759e+00 -3.450229440e+00 -3.593101667e+00 3.28 -3.099138487e+00 -3.397412007e+00 -3.504744830e+00 3.30 -3.113094721e+00 -3.344001703e+00 -3.420593202e+00 3.32 -3.125828558e+00 -3.290288443e+00 -3.342678426e+00 3.34 -3.137200193e+00 -3.236529657e+00 -3.272789802e+00 3.36 -3.146876240e+00 -3.182862043e+00 -3.212038427e+00 3.38 -3.154193413e+00 -3.129390944e+00 -3.160619422e+00 3.40 -3.158198751e+00 -3.076472931e+00 -3.117899452e+00 3.42 -3.157805817e+00 -3.025038444e+00 -3.082719674e+00 3.44 -3.152074691e+00 -2.976757114e+00 -3.053748142e+00 3.46 -3.140519346e+00 -2.933998964e+00 -3.029736955e+00 3.48 -3.123330393e+00 -2.899383322e+00 -3.009650340e+00 3.50 -3.101473428e+00 -2.874955037e+00 -2.992688654e+00 3.52 -3.076626618e+00 -2.861507079e+00 -2.978243502e+00 3.54 -3.050902109e+00 -2.858449990e+00 -2.965773294e+00 3.56 -3.026365691e+00 -2.864137908e+00 -2.954709743e+00 3.58 -3.004554790e+00 -2.876466719e+00 -2.944452054e+00 3.60 -2.986158185e+00 -2.893370424e+00 -2.934364875e+00 3.62 -2.970987189e+00 -2.913124365e+00 -2.923785278e+00 3.64 -2.958217048e+00 -2.934448709e+00 -2.912034496e+00 3.66 -2.946757956e+00 -2.956480987e+00 -2.898439258e+00 3.68 -2.935566753e+00 -2.978670602e+00 -2.882376605e+00 3.70 -2.923822096e+00 -3.000574044e+00 -2.863346920e+00 3.72 -2.910966076e+00 -3.021762757e+00 -2.841078961e+00 3.74 -2.896675860e+00 -3.041816823e+00 -2.815662223e+00 3.76 -2.880803684e+00 -3.060321889e+00 -2.787692394e+00 3.78 -2.863273782e+00 -3.076871968e+00 -2.758373399e+00 3.80 -2.844004678e+00 -3.091066551e+00 -2.729506985e+00 3.82 -2.822925750e+00 -3.102513170e+00 -2.703302774e+00 3.84 -2.799997116e+00 -3.110828243e+00 -2.682005007e+00 3.86 -2.775210878e+00 -3.115642199e+00 -2.667419275e+00 3.88 -2.748593186e+00 -3.116612896e+00 -2.660509644e+00 3.90 -2.720195729e+00 -3.113444876e+00 -2.661253983e+00 3.92 -2.690083655e+00 -3.105918109e+00 -2.668784487e+00 3.94 -2.658329346e+00 -3.093932283e+00 -2.681712241e+00 3.96 -2.625008457e+00 -3.077558527e+00 -2.698485185e+00 3.98 -2.590201224e+00 -3.057097895e+00 -2.717667357e+00 4.00 -2.553991352e+00 -3.033126704e+00 -2.738095561e+00 4.02 -2.516467056e+00 -3.006499853e+00 -2.758929589e+00 4.04 -2.477717382e+00 -2.978294656e+00 -2.779631645e+00 4.06 -2.437834234e+00 -2.949679430e+00 -2.799899127e+00 4.08 -2.396911306e+00 -2.921728414e+00 -2.819543285e+00 4.10 -2.355045356e+00 -2.895235789e+00 -2.838392002e+00 4.12 -2.312330247e+00 -2.870592531e+00 -2.856280013e+00 4.14 -2.268866318e+00 -2.847768632e+00 -2.873049902e+00 4.16 -2.224755071e+00 -2.826389730e+00 -2.888547588e+00 4.18 -2.180100156e+00 -2.805881326e+00 -2.902629012e+00 4.20 -2.135013868e+00 -2.785608436e+00 -2.915153440e+00 4.22 -2.089608906e+00 -2.764989363e+00 -2.925986063e+00 4.24 -2.044013768e+00 -2.743563281e+00 -2.934998402e+00 4.26 -1.998348667e+00 -2.721014904e+00 -2.942066857e+00 4.28 -1.952707533e+00 -2.697170762e+00 -2.947072709e+00 4.30 -1.907155788e+00 -2.671977943e+00 -2.949898852e+00 4.32 -1.861696441e+00 -2.645461304e+00 -2.950435569e+00 4.34 -1.816341256e+00 -2.617657190e+00 -2.948571850e+00 4.36 -1.771086807e+00 -2.588611135e+00 -2.944204442e+00 4.38 -1.725954711e+00 -2.558367052e+00 -2.937226291e+00 4.40 -1.680975658e+00 -2.526975130e+00 -2.927536239e+00 4.42 -1.636436959e+00 -2.494487508e+00 -2.915033340e+00 4.44 -1.592665145e+00 -2.460961773e+00 -2.899620614e+00 4.46 -1.549999409e+00 -2.426457024e+00 -2.881203517e+00 4.48 -1.508676784e+00 -2.391034323e+00 -2.859697494e+00 4.50 -1.469126135e+00 -2.354762816e+00 -2.835032697e+00 4.52 -1.431379957e+00 -2.317712616e+00 -2.807160330e+00 4.54 -1.394827514e+00 -2.279940544e+00 -2.776065128e+00 4.56 -1.358960997e+00 -2.241501651e+00 -2.741780705e+00 4.58 -1.323121490e+00 -2.202451498e+00 -2.704407294e+00 4.60 -1.286870677e+00 -2.162823096e+00 -2.664119900e+00 4.62 -1.249862152e+00 -2.122639778e+00 -2.621188821e+00 4.64 -1.211857836e+00 -2.081939076e+00 -2.575981443e+00 4.66 -1.173117880e+00 -2.040750243e+00 -2.528942947e+00 4.68 -1.133979684e+00 -1.999109958e+00 -2.480565042e+00 4.70 -1.094795187e+00 -1.957078992e+00 -2.431336687e+00 4.72 -1.056195169e+00 -1.914705738e+00 -2.381686501e+00 4.74 -1.018836795e+00 -1.872052476e+00 -2.331955388e+00 4.76 -9.831928538e-01 -1.829258724e+00 -2.282339883e+00 4.78 -9.494929064e-01 -1.786474637e+00 -2.232884997e+00 4.80 -9.180148268e-01 -1.743810196e+00 -2.183514709e+00 4.82 -8.889403336e-01 -1.701387784e+00 -2.134038018e+00 4.84 -8.623502509e-01 -1.659337294e+00 -2.084237116e+00 4.86 -8.382249562e-01 -1.617717966e+00 -2.033889955e+00 4.88 -8.163822035e-01 -1.576656153e+00 -1.982831971e+00 4.90 -7.967712577e-01 -1.536330629e+00 -1.930957733e+00 4.92 -7.793262183e-01 -1.496823656e+00 -1.878243622e+00 4.94 -7.639338327e-01 -1.458063005e+00 -1.824917816e+00 4.96 -7.504418265e-01 -1.419973012e+00 -1.771272614e+00 4.98 -7.386743471e-01 -1.382522665e+00 -1.717598429e+00 5.00 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