# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Cu # implementation = 2018--Jeong-G-U--Pd-Cu--LAMMPS--ipr1 # composition = Cu3Pd # 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 4.026273954e+02 nan nan 0.86 3.756181575e+02 nan nan 0.88 3.502403557e+02 nan nan 0.90 3.264062409e+02 nan nan 0.92 3.040319691e+02 3.387209145e+02 nan 0.94 2.830374990e+02 3.177728098e+02 3.925008083e+02 0.96 2.633464856e+02 2.979808460e+02 3.689405376e+02 0.98 2.448861689e+02 2.792888508e+02 3.466510842e+02 1.00 2.275872604e+02 2.616428368e+02 3.255711904e+02 1.02 2.113838271e+02 2.449909622e+02 3.056420940e+02 1.04 1.962131746e+02 2.292834887e+02 2.868074599e+02 1.06 1.820157299e+02 2.144727353e+02 2.690133094e+02 1.08 1.687349241e+02 2.005130283e+02 2.522079511e+02 1.10 1.563170759e+02 1.873606496e+02 2.363419093e+02 1.12 1.447112767e+02 1.749737832e+02 2.213678545e+02 1.14 1.338692764e+02 1.633124595e+02 2.072405322e+02 1.16 1.237453721e+02 1.523384991e+02 1.939166937e+02 1.18 1.142962986e+02 1.420154558e+02 1.813550272e+02 1.20 1.054811212e+02 1.323085592e+02 1.695160887e+02 1.22 9.726113116e+01 1.231846570e+02 1.583622355e+02 1.24 8.959974464e+01 1.146121581e+02 1.478575598e+02 1.26 8.246240364e+01 1.065609758e+02 1.379678235e+02 1.28 7.581648059e+01 9.900247101e+01 1.286603946e+02 1.30 6.963118582e+01 9.190939717e+01 1.199041852e+02 1.32 6.387747817e+01 8.525584557e+01 1.116695903e+02 1.34 5.852797883e+01 7.901719173e+01 1.039284285e+02 1.36 5.355688832e+01 7.317004298e+01 9.665388464e+01 1.38 4.893990655e+01 6.769218721e+01 8.982045291e+01 1.40 4.465415613e+01 6.256254289e+01 8.340388271e+01 1.42 4.067810872e+01 5.776111049e+01 7.738112545e+01 1.44 3.699151435e+01 5.326892515e+01 7.173028323e+01 1.46 3.357533389e+01 4.906801092e+01 6.643055899e+01 1.48 3.041167428e+01 4.514133623e+01 6.146220844e+01 1.50 2.748372675e+01 4.147277099e+01 5.680649346e+01 1.52 2.477570771e+01 3.804704501e+01 5.244563721e+01 1.54 2.227280248e+01 3.484970790e+01 4.836278068e+01 1.56 1.996111151e+01 3.186709043e+01 4.454194093e+01 1.58 1.782759924e+01 2.908626726e+01 4.096797080e+01 1.60 1.586004538e+01 2.649502112e+01 3.762652010e+01 1.62 1.404699859e+01 2.408180835e+01 3.450399828e+01 1.64 1.237773241e+01 2.183572583e+01 3.158753861e+01 1.66 1.084220346e+01 1.974647920e+01 2.886496368e+01 1.68 9.431011688e+00 1.780435241e+01 2.632475232e+01 1.70 8.135362732e+00 1.600017855e+01 2.395600785e+01 1.72 6.947032157e+00 1.432531188e+01 2.174842764e+01 1.74 5.858331634e+00 1.277160116e+01 1.969227390e+01 1.76 4.862076867e+00 1.133136401e+01 1.777834577e+01 1.78 3.951557269e+00 9.997362522e+00 1.599795252e+01 1.80 3.120507241e+00 8.762779948e+00 1.434288800e+01 1.82 2.363079057e+00 7.621198402e+00 1.280540606e+01 1.84 1.673817200e+00 6.566577647e+00 1.137819726e+01 1.86 1.047634160e+00 5.593234843e+00 1.005436639e+01 1.88 4.797875559e-01 4.695825262e+00 8.827411210e+00 1.90 -3.414142785e-02 3.869323922e+00 7.691201987e+00 1.92 -4.982683987e-01 3.109008100e+00 6.639962094e+00 1.94 -9.164249290e-01 2.410440706e+00 5.668249442e+00 1.96 -1.292176636e+00 1.769454465e+00 4.770938794e+00 1.98 -1.628840198e+00 1.182136890e+00 3.943204924e+00 2.00 -1.929499385e+00 6.448160022e-01 3.180506566e+00 2.02 -2.197020134e+00 1.540467746e-01 2.478571131e+00 2.04 -2.434064736e+00 -2.934017383e-01 1.833380171e+00 2.06 -2.643105166e+00 -7.005586081e-01 1.241155541e+00 2.08 -2.826435623e+00 -1.070262610e+00 6.983462487e-01 2.10 -2.986184294e+00 -1.405173200e+00 2.016159461e-01 2.12 -3.124324416e+00 -1.707780914e+00 -2.521689515e-01 2.14 -3.242684650e+00 -1.980417216e+00 -6.659505531e-01 2.16 -3.342958816e+00 -2.225263832e+00 -1.042490209e+00 2.18 -3.426715024e+00 -2.444361571e+00 -1.384378683e+00 2.20 -3.495404234e+00 -2.639618679e+00 -1.694045806e+00 2.22 -3.550368279e+00 -2.812818741e+00 -1.973769632e+00 2.24 -3.592847375e+00 -2.965628145e+00 -2.225685115e+00 2.26 -3.623987163e+00 -3.099603143e+00 -2.451792345e+00 2.28 -3.644845292e+00 -3.216196518e+00 -2.653964335e+00 2.30 -3.656397578e+00 -3.316763877e+00 -2.833954415e+00 2.32 -3.659543773e+00 -3.402569603e+00 -2.993403218e+00 2.34 -3.655112947e+00 -3.474792459e+00 -3.133845303e+00 2.36 -3.643868528e+00 -3.534530888e+00 -3.256715418e+00 2.38 -3.626513001e+00 -3.582807996e+00 -3.363354423e+00 2.40 -3.603692303e+00 -3.620576265e+00 -3.455014892e+00 2.42 -3.575999923e+00 -3.648721989e+00 -3.532866413e+00 2.44 -3.543980725e+00 -3.668069447e+00 -3.598000589e+00 2.46 -3.508134517e+00 -3.679384843e+00 -3.651435768e+00 2.48 -3.468919377e+00 -3.683380014e+00 -3.694121508e+00 2.50 -3.426754754e+00 -3.680715910e+00 -3.726942793e+00 2.52 -3.382024352e+00 -3.672005886e+00 -3.750724008e+00 2.54 -3.335078823e+00 -3.657818778e+00 -3.766232698e+00 2.56 -3.286237776e+00 -3.638681813e+00 -3.774183107e+00 2.58 -3.235786433e+00 -3.615083336e+00 -3.775239509e+00 2.60 -3.183991104e+00 -3.587475369e+00 -3.770019366e+00 2.62 -3.131112907e+00 -3.556276023e+00 -3.759096282e+00 2.64 -3.077359006e+00 -3.521871760e+00 -3.743002801e+00 2.66 -3.022928544e+00 -3.484619511e+00 -3.722233033e+00 2.68 -2.968001840e+00 -3.444848671e+00 -3.697245134e+00 2.70 -2.912741887e+00 -3.402862966e+00 -3.668463628e+00 2.72 -2.857295742e+00 -3.358942208e+00 -3.636281603e+00 2.74 -2.801795809e+00 -3.313343932e+00 -3.601062770e+00 2.76 -2.746361037e+00 -3.266304941e+00 -3.563143399e+00 2.78 -2.691098018e+00 -3.218042745e+00 -3.522834139e+00 2.80 -2.636102017e+00 -3.168756911e+00 -3.480421727e+00 2.82 -2.581457911e+00 -3.118630328e+00 -3.436170597e+00 2.84 -2.527241071e+00 -3.067830387e+00 -3.390324383e+00 2.86 -2.473518166e+00 -3.016510092e+00 -3.343107335e+00 2.88 -2.420347914e+00 -2.964809093e+00 -3.294725648e+00 2.90 -2.367781769e+00 -2.912854650e+00 -3.245368703e+00 2.92 -2.315864561e+00 -2.860762543e+00 -3.195210235e+00 2.94 -2.264635082e+00 -2.808637908e+00 -3.144409428e+00 2.96 -2.214126627e+00 -2.756576033e+00 -3.093111934e+00 2.98 -2.164367496e+00 -2.704663087e+00 -3.041450836e+00 3.00 -2.115381450e+00 -2.652976813e+00 -2.989547546e+00 3.02 -2.067188134e+00 -2.601587160e+00 -2.937512641e+00 3.04 -2.019803470e+00 -2.550556887e+00 -2.885446650e+00 3.06 -1.973240007e+00 -2.499942113e+00 -2.833440789e+00 3.08 -1.927507257e+00 -2.449792837e+00 -2.781577647e+00 3.10 -1.882611990e+00 -2.400153422e+00 -2.729931826e+00 3.12 -1.838558512e+00 -2.351063041e+00 -2.678569565e+00 3.14 -1.795348920e+00 -2.302556091e+00 -2.627440759e+00 3.16 -1.752983328e+00 -2.254662589e+00 -2.576089531e+00 3.18 -1.711460086e+00 -2.207408523e+00 -2.524668978e+00 3.20 -1.670775969e+00 -2.160816195e+00 -2.474972110e+00 3.22 -1.630926353e+00 -2.114904524e+00 -2.425831859e+00 3.24 -1.591905380e+00 -2.069689339e+00 -2.377256622e+00 3.26 -1.553706101e+00 -2.025183645e+00 -2.329275273e+00 3.28 -1.516320613e+00 -1.981397871e+00 -2.281912856e+00 3.30 -1.479740179e+00 -1.938340097e+00 -2.235190902e+00 3.32 -1.443955340e+00 -1.896016270e+00 -2.189127721e+00 3.34 -1.408956010e+00 -1.854430395e+00 -2.143738675e+00 3.36 -1.374731576e+00 -1.813584724e+00 -2.099036429e+00 3.38 -1.341270973e+00 -1.773479915e+00 -2.055031189e+00 3.40 -1.308562758e+00 -1.734115197e+00 -2.011730915e+00 3.42 -1.276595184e+00 -1.695488500e+00 -1.969141525e+00 3.44 -1.245356251e+00 -1.657596600e+00 -1.927267081e+00 3.46 -1.214833769e+00 -1.620435231e+00 -1.886109961e+00 3.48 -1.185015399e+00 -1.583999200e+00 -1.845671018e+00 3.50 -1.155888701e+00 -1.548282489e+00 -1.805949730e+00 3.52 -1.127441175e+00 -1.513278350e+00 -1.766944332e+00 3.54 -1.099660288e+00 -1.478979392e+00 -1.728651945e+00 3.56 -1.072533512e+00 -1.445377656e+00 -1.691068688e+00 3.58 -1.046048348e+00 -1.412464696e+00 -1.654189790e+00 3.60 -1.020178084e+00 -1.380231636e+00 -1.618009683e+00 3.62 -9.924374213e-01 -1.348669240e+00 -1.582522094e+00 3.64 -9.518195129e-01 -1.317767958e+00 -1.547720128e+00 3.66 -9.121033919e-01 -1.287517986e+00 -1.513596344e+00 3.68 -8.964574429e-01 -1.257909304e+00 -1.480142824e+00 3.70 -8.777729352e-01 -1.228931724e+00 -1.447351238e+00 3.72 -8.594664185e-01 -1.200574923e+00 -1.415212900e+00 3.74 -8.415232349e-01 -1.172828481e+00 -1.383718823e+00 3.76 -8.239292291e-01 -1.145681912e+00 -1.352859767e+00 3.78 -8.066707851e-01 -1.119124688e+00 -1.322626284e+00 3.80 -7.897348614e-01 -1.093146269e+00 -1.293008756e+00 3.82 -7.731090254e-01 -1.067712629e+00 -1.263997434e+00 3.84 -7.567814847e-01 -1.040747889e+00 -1.235582471e+00 3.86 -7.407411161e-01 -1.002618885e+00 -1.207753947e+00 3.88 -7.249774909e-01 -9.427310045e-01 -1.180501903e+00 3.90 -7.094808966e-01 -8.926527384e-01 -1.153816362e+00 3.92 -6.942423529e-01 -8.716986909e-01 -1.127687349e+00 3.94 -6.792492312e-01 -8.512283127e-01 -1.102104913e+00 3.96 -6.607986926e-01 -8.312312777e-01 -1.077059144e+00 3.98 -6.103424236e-01 -8.116974171e-01 -1.052540188e+00 4.00 -4.612029615e-01 -7.926167240e-01 -1.028538261e+00 4.02 -2.335269316e-01 -7.739793579e-01 -1.005043661e+00 4.04 -2.094350896e-01 -7.557756481e-01 -9.820467794e-01 4.06 -2.038501190e-01 -7.379960961e-01 -9.595381081e-01 4.08 -1.984180598e-01 -7.206313779e-01 -9.375082504e-01 4.10 -1.931345483e-01 -7.036723449e-01 -9.159479262e-01 4.12 -1.879953431e-01 -6.871100247e-01 -8.948479782e-01 4.14 -1.829963226e-01 -6.709356213e-01 -8.741993773e-01 4.16 -1.781334825e-01 -6.551405147e-01 -8.539932263e-01 4.18 -1.734029339e-01 -6.397162605e-01 -8.342207635e-01 4.20 -1.688009001e-01 -6.246545882e-01 -8.148733652e-01 4.22 -1.643237145e-01 -6.099474005e-01 -7.959425482e-01 4.24 -1.599678176e-01 -5.955867710e-01 -7.774199706e-01 4.26 -1.557297549e-01 -5.815649428e-01 -7.592974336e-01 4.28 -1.516061735e-01 -5.678743258e-01 -7.415668813e-01 4.30 -1.475938204e-01 -5.545074946e-01 -7.242204016e-01 4.32 -1.436895388e-01 -5.414571858e-01 -7.072502252e-01 4.34 -1.398902664e-01 -5.287162957e-01 -6.906487257e-01 4.36 -1.361930322e-01 -5.162778770e-01 -6.744084184e-01 4.38 -1.325949542e-01 -5.041351360e-01 -6.585219595e-01 4.40 -1.290932369e-01 -4.922814298e-01 -6.429821447e-01 4.42 -1.253678508e-01 -4.796006172e-01 -6.263952932e-01 4.44 -1.174471437e-01 -4.520869001e-01 -5.912134984e-01 4.46 -9.549181012e-02 -3.737922583e-01 -4.917269049e-01 4.48 -4.929131929e-02 -2.009858898e-01 -2.686250026e-01 4.50 -4.833359834e-23 -2.017279749e-22 -1.791283317e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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