# 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 = Cr3Pd # 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 1.556931717e+04 nan nan 0.90 1.410682206e+04 nan nan 0.92 1.276983039e+04 nan nan 0.94 1.154717611e+04 nan nan 0.96 1.042841103e+04 nan nan 0.98 9.403077169e+03 1.420304656e+04 1.604615477e+04 1.00 8.462398051e+03 1.298614996e+04 1.469060707e+04 1.02 7.597507668e+03 1.186244267e+04 1.344596887e+04 1.04 6.800349947e+03 1.082325192e+04 1.230191715e+04 1.06 6.063387025e+03 9.861073364e+03 1.124972407e+04 1.08 5.380154821e+03 8.969255452e+03 1.028050536e+04 1.10 4.745889557e+03 8.141990357e+03 9.384920739e+03 1.12 4.156081255e+03 7.373968128e+03 8.553934830e+03 1.14 3.606338537e+03 6.659605439e+03 7.780386919e+03 1.16 3.093079492e+03 5.993962787e+03 7.058725797e+03 1.18 2.613663213e+03 5.371855789e+03 6.384554681e+03 1.20 2.178514490e+03 4.788321063e+03 5.754076136e+03 1.22 1.820993176e+03 4.240113218e+03 5.163850089e+03 1.24 1.528359112e+03 3.724511599e+03 4.610760584e+03 1.26 1.287805881e+03 3.239228332e+03 4.092034445e+03 1.28 1.089227755e+03 2.782347089e+03 3.605202697e+03 1.30 9.246071573e+02 2.353777631e+03 3.147241952e+03 1.32 7.876183737e+02 1.985998367e+03 2.714921155e+03 1.34 6.732239864e+02 1.682197743e+03 2.310226011e+03 1.36 5.773493442e+02 1.430784213e+03 1.964849179e+03 1.38 4.966908289e+02 1.221927465e+03 1.676282488e+03 1.40 4.285702845e+02 1.047399298e+03 1.434311676e+03 1.42 3.708122816e+02 9.009960784e+02 1.230758644e+03 1.44 3.216284394e+02 7.777847846e+02 1.059063129e+03 1.46 2.795455005e+02 6.737311529e+02 9.139200835e+02 1.48 2.433792958e+02 5.855504004e+02 7.909584347e+02 1.50 2.121710016e+02 5.105593568e+02 6.865843397e+02 1.52 1.851370583e+02 4.465437018e+02 5.978443308e+02 1.54 1.616287715e+02 3.916670393e+02 5.222933827e+02 1.56 1.411095009e+02 3.444200840e+02 4.579050374e+02 1.58 1.231339657e+02 3.035789820e+02 4.029075919e+02 1.60 1.073368572e+02 2.681345922e+02 3.556159110e+02 1.62 9.341763170e+01 2.372402231e+02 3.146867206e+02 1.64 8.112883757e+01 2.101785544e+02 2.791266282e+02 1.66 7.026821713e+01 1.863521888e+02 2.481144122e+02 1.68 6.067248522e+01 1.652833389e+02 2.209601023e+02 1.70 5.221036449e+01 1.465891955e+02 1.970881637e+02 1.72 4.477965400e+01 1.299505466e+02 1.760129280e+02 1.74 3.831373696e+01 1.151016606e+02 1.573163356e+02 1.76 3.276226747e+01 1.018194727e+02 1.406414175e+02 1.78 2.808463926e+01 8.991645656e+01 1.256853670e+02 1.80 2.424833614e+01 7.923595053e+01 1.122058346e+02 1.82 2.115320190e+01 6.964750856e+01 1.000095685e+02 1.84 1.853078847e+01 6.104372048e+01 8.893603548e+01 1.86 1.615752902e+01 5.333514714e+01 7.885031443e+01 1.88 1.398495556e+01 4.644716407e+01 6.963504637e+01 1.90 1.199540470e+01 4.031828624e+01 6.119110408e+01 1.92 1.017331332e+01 3.489137651e+01 5.343899452e+01 1.94 8.504938232e+00 3.005512289e+01 4.632487881e+01 1.96 6.978222041e+00 2.567257118e+01 3.980760817e+01 1.98 5.582474867e+00 2.166900560e+01 3.385262364e+01 2.00 4.308738434e+00 1.802164484e+01 2.843050939e+01 2.02 3.149771547e+00 1.471323217e+01 2.351627114e+01 2.04 2.099449027e+00 1.172957384e+01 1.908872864e+01 2.06 1.152991004e+00 9.058863098e+00 1.513002640e+01 2.08 3.075217417e-01 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-2.880394593e+00 -2.697037537e+00 2.46 -2.865986196e+00 -2.917181960e+00 -2.759660866e+00 2.48 -2.826894239e+00 -2.947665470e+00 -2.811077377e+00 2.50 -2.786194916e+00 -2.972193400e+00 -2.852800121e+00 2.52 -2.744529780e+00 -2.991021826e+00 -2.886136538e+00 2.54 -2.702060706e+00 -3.004149958e+00 -2.911913453e+00 2.56 -2.658874056e+00 -3.011480493e+00 -2.930793369e+00 2.58 -2.615087069e+00 -3.012959946e+00 -2.943459967e+00 2.60 -2.570849227e+00 -3.008580256e+00 -2.950627322e+00 2.62 -2.526316808e+00 -2.998483116e+00 -2.952970208e+00 2.64 -2.481677235e+00 -2.982963325e+00 -2.951126174e+00 2.66 -2.437118853e+00 -2.962293686e+00 -2.945700392e+00 2.68 -2.392824307e+00 -2.936747927e+00 -2.937269898e+00 2.70 -2.348939532e+00 -2.906719291e+00 -2.926377885e+00 2.72 -2.305403191e+00 -2.872661326e+00 -2.913321203e+00 2.74 -2.262111010e+00 -2.835083577e+00 -2.898138642e+00 2.76 -2.219080673e+00 -2.794502765e+00 -2.880849379e+00 2.78 -2.176392028e+00 -2.751437595e+00 -2.861482469e+00 2.80 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-2.252276881e+00 3.16 -1.513456337e+00 -1.942062067e+00 -2.211539398e+00 3.18 -1.487826116e+00 -1.907538609e+00 -2.170891380e+00 3.20 -1.462718649e+00 -1.873681740e+00 -2.130434479e+00 3.22 -1.438014351e+00 -1.840491464e+00 -2.090256817e+00 3.24 -1.413596203e+00 -1.807968130e+00 -2.050447913e+00 3.26 -1.389352792e+00 -1.776112479e+00 -2.011097066e+00 3.28 -1.365200209e+00 -1.744925684e+00 -1.972293398e+00 3.30 -1.341064795e+00 -1.714408425e+00 -1.934125881e+00 3.32 -1.316873794e+00 -1.684534661e+00 -1.896667292e+00 3.34 -1.292555326e+00 -1.655248270e+00 -1.859927629e+00 3.36 -1.268038389e+00 -1.626492032e+00 -1.823901500e+00 3.38 -1.243252682e+00 -1.598209819e+00 -1.788582749e+00 3.40 -1.218126904e+00 -1.570355748e+00 -1.753957677e+00 3.42 -1.192589402e+00 -1.542892644e+00 -1.720007646e+00 3.44 -1.166569331e+00 -1.515784154e+00 -1.686713742e+00 3.46 -1.139996798e+00 -1.488994504e+00 -1.654056816e+00 3.48 -1.112843005e+00 -1.462488500e+00 -1.622017438e+00 3.50 -1.085176441e+00 -1.436231533e+00 -1.590575841e+00 3.52 -1.057080513e+00 -1.410189573e+00 -1.559711856e+00 3.54 -1.028639391e+00 -1.384329166e+00 -1.529404804e+00 3.56 -9.999379892e-01 -1.358617431e+00 -1.499627835e+00 3.58 -9.710619570e-01 -1.333022052e+00 -1.470341841e+00 3.60 -9.420976518e-01 -1.307511268e+00 -1.441505755e+00 3.62 -9.131321220e-01 -1.282053867e+00 -1.413079813e+00 3.64 -8.842530855e-01 -1.256620536e+00 -1.385046143e+00 3.66 -8.555489043e-01 -1.231194360e+00 -1.357417251e+00 3.68 -8.271085445e-01 -1.205768530e+00 -1.330215373e+00 3.70 -7.990215393e-01 -1.180373062e+00 -1.303463196e+00 3.72 -7.713779902e-01 -1.155057264e+00 -1.277183793e+00 3.74 -7.442684113e-01 -1.129870232e+00 -1.251400609e+00 3.76 -7.177838214e-01 -1.104861505e+00 -1.226137465e+00 3.78 -6.920155002e-01 -1.080081053e+00 -1.201418553e+00 3.80 -6.670550085e-01 -1.055579243e+00 -1.177268432e+00 3.82 -6.429879423e-01 -1.031398111e+00 -1.153698951e+00 3.84 -6.198421374e-01 -1.007545186e+00 -1.130670027e+00 3.86 -5.976002236e-01 -9.840196062e-01 -1.108128861e+00 3.88 -5.762426495e-01 -9.608208060e-01 -1.086023001e+00 3.90 -5.557493492e-01 -9.379484801e-01 -1.064300583e+00 3.92 -5.360994756e-01 -9.154025463e-01 -1.042914564e+00 3.94 -5.172710327e-01 -8.931831074e-01 -1.021822217e+00 3.96 -4.992403808e-01 -8.712903963e-01 -1.000981288e+00 3.98 -4.819821309e-01 -8.497247320e-01 -9.803498462e-01 4.00 -4.654692974e-01 -8.284864567e-01 -9.598862894e-01 4.02 -4.496699732e-01 -8.075758905e-01 -9.395493351e-01 4.04 -4.345512332e-01 -7.869932089e-01 -9.192980180e-01 4.06 -4.200735524e-01 -7.667339009e-01 -8.990916862e-01 4.08 -4.061940918e-01 -7.467705648e-01 -8.788899993e-01 4.10 -3.928605881e-01 -7.270684406e-01 -8.586529344e-01 4.12 -3.800237200e-01 -7.075922191e-01 -8.383407587e-01 4.14 -3.675768912e-01 -6.883059526e-01 -8.179140538e-01 4.16 -3.555142055e-01 -6.691729073e-01 -7.973337199e-01 4.18 -3.438021765e-01 -6.501553701e-01 -7.765609297e-01 4.20 -3.324189001e-01 -6.312144429e-01 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