# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = NiPd3 # 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 2024-11-27 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 2.236809249e+03 nan nan 0.90 2.025896313e+03 nan nan 0.92 1.835260312e+03 nan nan 0.94 1.662452484e+03 nan nan 0.96 1.505898440e+03 nan nan 0.98 1.364181948e+03 2.037650880e+03 2.300986812e+03 1.00 1.235959622e+03 1.861654963e+03 2.105282391e+03 1.02 1.119921573e+03 1.700444551e+03 1.927050801e+03 1.04 1.014856469e+03 1.553052120e+03 1.764320350e+03 1.06 9.195988866e+02 1.418404887e+03 1.615741989e+03 1.08 8.330677074e+02 1.295206914e+03 1.480228908e+03 1.10 7.544057753e+02 1.182300809e+03 1.356444459e+03 1.12 6.827970709e+02 1.078855858e+03 1.242775578e+03 1.14 6.174832255e+02 9.842127552e+02 1.138064864e+03 1.16 5.579902602e+02 8.976744680e+02 1.041757647e+03 1.18 5.039204313e+02 8.185447700e+02 9.534474281e+02 1.20 4.548675140e+02 7.463004882e+02 8.726089346e+02 1.22 4.104203184e+02 6.804823591e+02 7.986201427e+02 1.24 3.701117364e+02 6.205682350e+02 7.307334531e+02 1.26 3.335011682e+02 5.660485667e+02 6.682694661e+02 1.28 3.003357313e+02 5.163731548e+02 6.107700306e+02 1.30 2.709970128e+02 4.708794273e+02 5.579801299e+02 1.32 2.450990733e+02 4.289479992e+02 5.096393471e+02 1.34 2.219728646e+02 3.902364637e+02 4.654114738e+02 1.36 2.010925332e+02 3.545752472e+02 4.249567899e+02 1.38 1.822488675e+02 3.218017266e+02 3.879987984e+02 1.40 1.653142085e+02 2.917778721e+02 3.542842890e+02 1.42 1.501213448e+02 2.647535454e+02 3.234112287e+02 1.44 1.364559706e+02 2.405671297e+02 2.949639889e+02 1.46 1.241324168e+02 2.189766084e+02 2.689691702e+02 1.48 1.130043156e+02 1.997662366e+02 2.452765716e+02 1.50 1.029430302e+02 1.826607523e+02 2.237428020e+02 1.52 9.383283804e+01 1.673175737e+02 2.042425889e+02 1.54 8.556549932e+01 1.534081681e+02 1.865957595e+02 1.56 7.803990510e+01 1.407197751e+02 1.706117957e+02 1.58 7.117049018e+01 1.291649065e+02 1.561191723e+02 1.60 6.488752119e+01 1.186711107e+02 1.429804444e+02 1.62 5.912454634e+01 1.091481955e+02 1.310802219e+02 1.64 5.382045124e+01 1.004772812e+02 1.203125914e+02 1.66 4.892253114e+01 9.254508425e+01 1.105803276e+02 1.68 4.438281889e+01 8.526244184e+01 1.017951519e+02 1.70 4.015822985e+01 7.856507687e+01 9.388022436e+01 1.72 3.621254917e+01 7.239529101e+01 8.675274257e+01 1.74 3.252348385e+01 6.669975169e+01 8.029540575e+01 1.76 2.907663716e+01 6.142993442e+01 7.439062846e+01 1.78 2.586031898e+01 5.654120930e+01 6.892916626e+01 1.80 2.286668878e+01 5.199432693e+01 6.384611850e+01 1.82 2.009122024e+01 4.775355479e+01 5.911003685e+01 1.84 1.753038302e+01 4.378649343e+01 5.469723477e+01 1.86 1.518247654e+01 4.006650102e+01 5.058488810e+01 1.88 1.304585113e+01 3.657062199e+01 4.673736255e+01 1.90 1.111952675e+01 3.327855322e+01 4.311829162e+01 1.92 9.404748544e+00 3.017334966e+01 3.969720881e+01 1.94 7.903525879e+00 2.724653265e+01 3.645870264e+01 1.96 6.618039323e+00 2.449264844e+01 3.339293951e+01 1.98 5.541134423e+00 2.190741774e+01 3.049070092e+01 2.00 4.630272587e+00 1.948692923e+01 2.774345533e+01 2.02 3.834227135e+00 1.722868289e+01 2.514312400e+01 2.04 3.101517555e+00 1.513124268e+01 2.268124205e+01 2.06 2.388962304e+00 1.319354573e+01 2.034922566e+01 2.08 1.694487937e+00 1.141478980e+01 1.813945372e+01 2.10 1.028675491e+00 9.789550231e+00 1.604465901e+01 2.12 4.033974048e-01 8.298456507e+00 1.405824746e+01 2.14 -1.702481845e-01 6.921292485e+00 1.217725431e+01 2.16 -6.931246523e-01 5.637830773e+00 1.040038566e+01 2.18 -1.170466588e+00 4.429854205e+00 8.727591067e+00 2.20 -1.607366250e+00 3.295428429e+00 7.159203171e+00 2.22 -2.008415638e+00 2.240844863e+00 5.695801175e+00 2.24 -2.375142474e+00 1.271963350e+00 4.338197678e+00 2.26 -2.707453428e+00 3.948653511e-01 3.087685906e+00 2.28 -3.004986284e+00 -3.874048230e-01 1.946074225e+00 2.30 -3.267355171e+00 -1.077066355e+00 9.151493007e-01 2.32 -3.493952504e+00 -1.676557377e+00 -3.178468390e-03 2.34 -3.682205075e+00 -2.188197641e+00 -8.068727019e-01 2.36 -3.830561420e+00 -2.613779635e+00 -1.493767333e+00 2.38 -3.939142934e+00 -2.953921965e+00 -2.061586915e+00 2.40 -4.008250090e+00 -3.209147413e+00 -2.507991780e+00 2.42 -4.039354224e+00 -3.382993150e+00 -2.835587320e+00 2.44 -4.038944106e+00 -3.491593269e+00 -3.066148948e+00 2.46 -4.014804498e+00 -3.554194596e+00 -3.226249043e+00 2.48 -3.974644913e+00 -3.589972646e+00 -3.342961110e+00 2.50 -3.926171606e+00 -3.618053182e+00 -3.443645790e+00 2.52 -3.875640089e+00 -3.653449336e+00 -3.549891171e+00 2.54 -3.823548300e+00 -3.695549316e+00 -3.660547740e+00 2.56 -3.768937326e+00 -3.739873071e+00 -3.768751353e+00 2.58 -3.710861003e+00 -3.781888379e+00 -3.867594035e+00 2.60 -3.648383296e+00 -3.816693507e+00 -3.949646620e+00 2.62 -3.580993646e+00 -3.839525350e+00 -4.007839431e+00 2.64 -3.509921041e+00 -3.850941627e+00 -4.043732114e+00 2.66 -3.436802265e+00 -3.852691896e+00 -4.061117157e+00 2.68 -3.363066751e+00 -3.846503782e+00 -4.063752655e+00 2.70 -3.289796979e+00 -3.834147481e+00 -4.055363927e+00 2.72 -3.217721532e+00 -3.817101701e+00 -4.039213033e+00 2.74 -3.147111763e+00 -3.795661528e+00 -4.016809848e+00 2.76 -3.078112637e+00 -3.769716366e+00 -3.989218001e+00 2.78 -3.010879754e+00 -3.739197416e+00 -3.957392732e+00 2.80 -2.945598125e+00 -3.704243606e+00 -3.921913077e+00 2.82 -2.882448406e+00 -3.665164510e+00 -3.883264976e+00 2.84 -2.821483248e+00 -3.622289174e+00 -3.841910837e+00 2.86 -2.762588755e+00 -3.575935603e+00 -3.798293830e+00 2.88 -2.705608894e+00 -3.526429621e+00 -3.752863485e+00 2.90 -2.650311535e+00 -3.474174776e+00 -3.706058577e+00 2.92 -2.596452109e+00 -3.419652604e+00 -3.658110142e+00 2.94 -2.543782575e+00 -3.363314885e+00 -3.609114049e+00 2.96 -2.492080428e+00 -3.305598378e+00 -3.559155883e+00 2.98 -2.441275037e+00 -3.246930521e+00 -3.508313399e+00 3.00 -2.391372226e+00 -3.187729769e+00 -3.456656972e+00 3.02 -2.342383800e+00 -3.128398616e+00 -3.404243745e+00 3.04 -2.294317797e+00 -3.069301275e+00 -3.351086631e+00 3.06 -2.247177207e+00 -3.010765428e+00 -3.297182250e+00 3.08 -2.200962289e+00 -2.953062214e+00 -3.242524017e+00 3.10 -2.155670656e+00 -2.896326118e+00 -3.187180361e+00 3.12 -2.111297366e+00 -2.840645498e+00 -3.131312183e+00 3.14 -2.067835008e+00 -2.786105600e+00 -3.075081992e+00 3.16 -2.025273786e+00 -2.732776482e+00 -3.018629983e+00 3.18 -1.983601600e+00 -2.680635789e+00 -2.961958185e+00 3.20 -1.942804134e+00 -2.629628330e+00 -2.905052230e+00 3.22 -1.902864931e+00 -2.579706579e+00 -2.848020737e+00 3.24 -1.863765473e+00 -2.530816322e+00 -2.790994202e+00 3.26 -1.825485262e+00 -2.482900709e+00 -2.734099605e+00 3.28 -1.788002109e+00 -2.435900830e+00 -2.677460502e+00 3.30 -1.751294203e+00 -2.389755770e+00 -2.621197130e+00 3.32 -1.715335882e+00 -2.344402666e+00 -2.565426510e+00 3.34 -1.680088721e+00 -2.299776766e+00 -2.510262540e+00 3.36 -1.645510416e+00 -2.255811481e+00 -2.455815489e+00 3.38 -1.611557114e+00 -2.212441341e+00 -2.402185336e+00 3.40 -1.578183484e+00 -2.169643016e+00 -2.349464256e+00 3.42 -1.545342779e+00 -2.127425479e+00 -2.297741559e+00 3.44 -1.512986902e+00 -2.085796967e+00 -2.247103853e+00 3.46 -1.481066467e+00 -2.044764143e+00 -2.197635113e+00 3.48 -1.449530862e+00 -2.004332279e+00 -2.149416750e+00 3.50 -1.418328303e+00 -1.964506158e+00 -2.102527669e+00 3.52 -1.387403318e+00 -1.925282718e+00 -2.057034018e+00 3.54 -1.356689075e+00 -1.886630043e+00 -2.012958224e+00 3.56 -1.326115158e+00 -1.848508015e+00 -1.970292798e+00 3.58 -1.295610198e+00 -1.810875231e+00 -1.928992316e+00 3.60 -1.265101917e+00 -1.773689042e+00 -1.889005474e+00 3.62 -1.234517175e+00 -1.736905603e+00 -1.850279659e+00 3.64 -1.203782015e+00 -1.700479907e+00 -1.812760943e+00 3.66 -1.172821698e+00 -1.664365836e+00 -1.776394085e+00 3.68 -1.141560991e+00 -1.628520488e+00 -1.741123566e+00 3.70 -1.109944778e+00 -1.592937169e+00 -1.706898617e+00 3.72 -1.077953711e+00 -1.557623250e+00 -1.673663515e+00 3.74 -1.045571464e+00 -1.522581987e+00 -1.641356737e+00 3.76 -1.012781083e+00 -1.487815618e+00 -1.609915825e+00 3.78 -9.795649964e-01 -1.453325485e+00 -1.579277543e+00 3.80 -9.459125427e-01 -1.419112059e+00 -1.549377896e+00 3.82 -9.118801125e-01 -1.385174972e+00 -1.520152162e+00 3.84 -8.775594539e-01 -1.351513045e+00 -1.491534918e+00 3.86 -8.430419672e-01 -1.318124307e+00 -1.463460058e+00 3.88 -8.084185252e-01 -1.285006022e+00 -1.435860825e+00 3.90 -7.737793655e-01 -1.252154716e+00 -1.408670550e+00 3.92 -7.392140239e-01 -1.219572532e+00 -1.381835404e+00 3.94 -7.048113896e-01 -1.187277493e+00 -1.355312913e+00 3.96 -6.706596334e-01 -1.155289581e+00 -1.329060458e+00 3.98 -6.368461336e-01 -1.123628067e+00 -1.303034889e+00 4.00 -6.034572730e-01 -1.092311504e+00 -1.277192543e+00 4.02 -5.705791347e-01 -1.061357947e+00 -1.251489609e+00 4.04 -5.382975605e-01 -1.030785619e+00 -1.225883172e+00 4.06 -5.066946068e-01 -1.000612205e+00 -1.200330213e+00 4.08 -4.758503841e-01 -9.708545870e-01 -1.174787294e+00 4.10 -4.458586008e-01 -9.415288256e-01 -1.149210578e+00 4.12 -4.165105564e-01 -9.126500642e-01 -1.123555854e+00 4.14 -3.883881233e-01 -8.842324607e-01 -1.097778557e+00 4.16 -3.623513945e-01 -8.562757403e-01 -1.071833789e+00 4.18 -3.374625294e-01 -8.287480950e-01 -1.045676344e+00 4.20 -3.118417782e-01 -8.016122534e-01 -1.019260724e+00 4.22 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