# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = Co3Fe # 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 -3.678190619e+02 nan nan 0.92 -3.486616744e+02 nan nan 0.94 -3.320834457e+02 nan nan 0.96 -3.170512516e+02 nan nan 0.98 -3.026192869e+02 nan nan 1.00 -2.885679963e+02 nan nan 1.02 -2.747770743e+02 -3.380487531e+02 -3.638104828e+02 1.04 -2.611682372e+02 -3.238943094e+02 -3.479712604e+02 1.06 -2.480843183e+02 -3.107261865e+02 -3.330349635e+02 1.08 -2.360387396e+02 -2.984643803e+02 -3.183210550e+02 1.10 -2.251104202e+02 -2.865315115e+02 -3.037482085e+02 1.12 -2.150961108e+02 -2.744149816e+02 -2.894967777e+02 1.14 -2.058904160e+02 -2.620619194e+02 -2.758702686e+02 1.16 -1.973197670e+02 -2.495808350e+02 -2.630819850e+02 1.18 -1.891282990e+02 -2.372896439e+02 -2.512738573e+02 1.20 -1.809752292e+02 -2.256420410e+02 -2.406945977e+02 1.22 -1.726845743e+02 -2.148756416e+02 -2.314205699e+02 1.24 -1.643583042e+02 -2.050509716e+02 -2.230412595e+02 1.26 -1.561765854e+02 -1.962438568e+02 -2.150667447e+02 1.28 -1.482239129e+02 -1.885240742e+02 -2.071613824e+02 1.30 -1.404393700e+02 -1.816523106e+02 -1.992902186e+02 1.32 -1.327433507e+02 -1.752616703e+02 -1.914858996e+02 1.34 -1.251719805e+02 -1.690475985e+02 -1.837443071e+02 1.36 -1.177754474e+02 -1.629359989e+02 -1.761355230e+02 1.38 -1.105422358e+02 -1.569619693e+02 -1.687209669e+02 1.40 -1.034676605e+02 -1.510598249e+02 -1.615087124e+02 1.42 -9.658694909e+01 -1.450389972e+02 -1.545124284e+02 1.44 -8.997776142e+01 -1.387610741e+02 -1.478386648e+02 1.46 -8.357211958e+01 -1.321518200e+02 -1.415371417e+02 1.48 -7.717793475e+01 -1.252114674e+02 -1.355149189e+02 1.50 -7.063261693e+01 -1.180517095e+02 -1.296046574e+02 1.52 -6.392654390e+01 -1.108051320e+02 -1.236248866e+02 1.54 -5.717065390e+01 -1.035597045e+02 -1.175068688e+02 1.56 -5.046576439e+01 -9.632063638e+01 -1.112932065e+02 1.58 -4.385659329e+01 -8.905949724e+01 -1.050487080e+02 1.60 -3.737496488e+01 -8.176919138e+01 -9.878749521e+01 1.62 -3.108630847e+01 -7.450252233e+01 -9.243726097e+01 1.64 -2.510927186e+01 -6.738539161e+01 -8.594469761e+01 1.66 -1.956328335e+01 -6.055508891e+01 -7.934606210e+01 1.68 -1.451291967e+01 -5.407523278e+01 -7.268744942e+01 1.70 -1.011017066e+01 -4.792110085e+01 -6.602149614e+01 1.72 -6.840280998e+00 -4.206647474e+01 -5.940449822e+01 1.74 -4.616352599e+00 -3.651293087e+01 -5.290710507e+01 1.76 -3.157739007e+00 -3.126812170e+01 -4.661375209e+01 1.78 -2.251219297e+00 -2.630499665e+01 -4.057659153e+01 1.80 -1.744083205e+00 -2.158477803e+01 -3.482147989e+01 1.82 -1.527164515e+00 -1.707827396e+01 -2.936978100e+01 1.84 -1.516340676e+00 -1.285211543e+01 -2.425758709e+01 1.86 -1.641221465e+00 -9.136384156e+00 -1.953590319e+01 1.88 -1.843909254e+00 -6.317985345e+00 -1.545817310e+01 1.90 -2.081255971e+00 -4.340099483e+00 -1.197358377e+01 1.92 -2.329297361e+00 -2.996010110e+00 -8.952130700e+00 1.94 -2.572357629e+00 -2.124893877e+00 -6.430808966e+00 1.96 -2.796777563e+00 -1.608617257e+00 -4.591519995e+00 1.98 -2.994884170e+00 -1.354750009e+00 -3.296661295e+00 2.00 -3.167339917e+00 -1.291310457e+00 -2.422937314e+00 2.02 -3.318379590e+00 -1.361071542e+00 -1.873063681e+00 2.04 -3.451516137e+00 -1.517673265e+00 -1.567966540e+00 2.06 -3.570310723e+00 -1.725778140e+00 -1.447383552e+00 2.08 -3.675197149e+00 -1.960229099e+00 -1.465745305e+00 2.10 -3.766160116e+00 -2.203780481e+00 -1.587275743e+00 2.12 -3.844958277e+00 -2.445532454e+00 -1.781710309e+00 2.14 -3.914670552e+00 -2.679502310e+00 -2.022086591e+00 2.16 -3.976481138e+00 -2.901521332e+00 -2.284527553e+00 2.18 -4.030739445e+00 -3.107404613e+00 -2.548999714e+00 2.20 -4.077501913e+00 -3.293469142e+00 -2.799469306e+00 2.22 -4.116764608e+00 -3.457712684e+00 -3.023708347e+00 2.24 -4.148920334e+00 -3.601385446e+00 -3.219144342e+00 2.26 -4.173685684e+00 -3.726364997e+00 -3.393884182e+00 2.28 -4.190189222e+00 -3.834561879e+00 -3.555946152e+00 2.30 -4.196667919e+00 -3.927207100e+00 -3.710280803e+00 2.32 -4.191688165e+00 -4.005685193e+00 -3.853908477e+00 2.34 -4.175410838e+00 -4.071367988e+00 -3.981874264e+00 2.36 -4.148291322e+00 -4.125795171e+00 -4.091268664e+00 2.38 -4.111127117e+00 -4.170767871e+00 -4.181219554e+00 2.40 -4.065131215e+00 -4.207805169e+00 -4.252325977e+00 2.42 -4.011765068e+00 -4.237950298e+00 -4.306151799e+00 2.44 -3.952380743e+00 -4.261899302e+00 -4.344956119e+00 2.46 -3.888041262e+00 -4.280319485e+00 -4.371363143e+00 2.48 -3.819653040e+00 -4.293296307e+00 -4.387680114e+00 2.50 -3.748110774e+00 -4.300401344e+00 -4.395983417e+00 2.52 -3.674133411e+00 -4.300120803e+00 -4.397351977e+00 2.54 -3.598292881e+00 -4.291051926e+00 -4.391806761e+00 2.56 -3.521384886e+00 -4.273169524e+00 -4.379393201e+00 2.58 -3.444353089e+00 -4.246724233e+00 -4.360175350e+00 2.60 -3.368302736e+00 -4.212213715e+00 -4.334161586e+00 2.62 -3.294474898e+00 -4.170245526e+00 -4.301797288e+00 2.64 -3.224091343e+00 -4.121516783e+00 -4.263658857e+00 2.66 -3.158176062e+00 -4.066754406e+00 -4.220423613e+00 2.68 -3.097459643e+00 -4.006558253e+00 -4.172960003e+00 2.70 -3.042454956e+00 -3.941477079e+00 -4.122241003e+00 2.72 -2.993213649e+00 -3.872074270e+00 -4.069185781e+00 2.74 -2.943831668e+00 -3.798959223e+00 -4.014483980e+00 2.76 -2.882842070e+00 -3.722878531e+00 -3.958495276e+00 2.78 -2.801504370e+00 -3.644744298e+00 -3.901364434e+00 2.80 -2.694376934e+00 -3.565585955e+00 -3.843191695e+00 2.82 -2.559074280e+00 -3.486484263e+00 -3.784112105e+00 2.84 -2.396081475e+00 -3.408445633e+00 -3.724256505e+00 2.86 -2.208124084e+00 -3.332367958e+00 -3.663902853e+00 2.88 -1.999285693e+00 -3.258962104e+00 -3.603460473e+00 2.90 -1.779411525e+00 -3.188723222e+00 -3.543384242e+00 2.92 -1.559277719e+00 -3.121986129e+00 -3.484090485e+00 2.94 -1.345113751e+00 -3.058799439e+00 -3.425891481e+00 2.96 -1.139915160e+00 -2.998996238e+00 -3.369001314e+00 2.98 -9.448403823e-01 -2.941191536e+00 -3.313550443e+00 3.00 -7.603787743e-01 -2.882168308e+00 -3.258016570e+00 3.02 -5.873053371e-01 -2.818779849e+00 -3.198302290e+00 3.04 -4.272850800e-01 -2.748075058e+00 -3.131612065e+00 3.06 -2.826327766e-01 -2.667155651e+00 -3.056331260e+00 3.08 -1.555514464e-01 -2.573150929e+00 -2.971287992e+00 3.10 -4.720276648e-02 -2.463299311e+00 -2.875408246e+00 3.12 4.291350203e-02 -2.334971189e+00 -2.767515618e+00 3.14 1.170303230e-01 -2.185726296e+00 -2.646196199e+00 3.16 1.785326637e-01 -2.013805820e+00 -2.510015323e+00 3.18 2.310316894e-01 -1.818782226e+00 -2.358054829e+00 3.20 2.776308111e-01 -1.605915031e+00 -2.190026553e+00 3.22 3.205445998e-01 -1.383862812e+00 -2.007832491e+00 3.24 3.610716798e-01 -1.160953023e+00 -1.817824594e+00 3.26 3.998829197e-01 -9.448232941e-01 -1.626150091e+00 3.28 4.372930238e-01 -7.419879977e-01 -1.437732953e+00 3.30 4.734301537e-01 -5.572899439e-01 -1.256024737e+00 3.32 5.083522983e-01 -3.934412173e-01 -1.083034992e+00 3.34 5.421038764e-01 -2.508963492e-01 -9.196043754e-01 3.36 5.747283114e-01 -1.282595159e-01 -7.657889589e-01 3.38 6.062239995e-01 -2.293437107e-02 -6.214287981e-01 3.40 6.365306876e-01 6.816267045e-02 -4.863656599e-01 3.42 6.655712403e-01 1.479303238e-01 -3.602874174e-01 3.44 6.932272986e-01 2.187250869e-01 -2.427830505e-01 3.46 7.193506852e-01 2.822721892e-01 -1.333950769e-01 3.48 7.439116877e-01 3.397507956e-01 -3.165790607e-02 3.50 7.669120467e-01 3.919518672e-01 6.287381684e-02 3.52 7.883577790e-01 4.394363677e-01 1.506077395e-01 3.54 8.082585367e-01 4.826573152e-01 2.319013461e-01 3.56 8.266271493e-01 5.220355590e-01 3.070562239e-01 3.58 8.434786383e-01 5.579673699e-01 3.763163834e-01 3.60 8.588300720e-01 5.907891429e-01 4.398694333e-01 3.62 8.726998233e-01 6.207933678e-01 4.978510022e-01 3.64 8.851089534e-01 6.482373560e-01 5.503659684e-01 3.66 8.960866889e-01 6.733415709e-01 5.975327701e-01 3.68 9.056635212e-01 6.962911610e-01 6.394596904e-01 3.70 9.138679552e-01 7.172435016e-01 6.762684743e-01 3.72 9.207041100e-01 7.363311111e-01 7.081581894e-01 3.74 9.261475968e-01 7.536639698e-01 7.354094856e-01 3.76 9.301650459e-01 7.693315197e-01 7.584011456e-01 3.78 9.327047528e-01 7.834039196e-01 7.776234886e-01 3.80 9.337058287e-01 7.959323679e-01 7.936710974e-01 3.82 9.331014846e-01 8.069490190e-01 8.072056303e-01 3.84 9.308183172e-01 8.164656171e-01 8.188898442e-01 3.86 9.267737066e-01 8.244743510e-01 8.293064222e-01 3.88 9.208601033e-01 8.309709903e-01 8.389044811e-01 3.90 9.129577596e-01 8.359554025e-01 8.479650439e-01 3.92 9.029568039e-01 8.394224862e-01 8.565857804e-01 3.94 8.907408558e-01 8.413636478e-01 8.647069806e-01 3.96 8.761831386e-01 8.417717282e-01 8.721723640e-01 3.98 8.591460722e-01 8.406424745e-01 8.787920172e-01 4.00 8.394811143e-01 8.379753046e-01 8.843916259e-01 4.02 8.170275500e-01 8.337742514e-01 8.888439193e-01 4.04 7.916136567e-01 8.280488893e-01 8.920817257e-01 4.06 7.630691165e-01 8.208152908e-01 8.940985422e-01 4.08 7.313029617e-01 8.120970068e-01 8.949406766e-01 4.10 6.962719995e-01 8.019259920e-01 8.946947991e-01 4.12 6.579570259e-01 7.903435958e-01 8.934666118e-01 4.14 6.163673948e-01 7.774010726e-01 8.913282493e-01 4.16 5.715453795e-01 7.631602886e-01 8.883321485e-01 4.18 5.235715650e-01 7.476953012e-01 8.845279241e-01 4.20 4.725683350e-01 7.310877172e-01 8.799540696e-01 4.22 4.186985105e-01 7.134035979e-01 8.746014907e-01 4.24 3.621764371e-01 6.947134513e-01 8.684428120e-01 4.26 3.032795330e-01 6.751032902e-01 8.614471077e-01 4.28 2.423889415e-01 6.546744720e-01 8.535795744e-01 4.30 1.799787527e-01 6.335442178e-01 8.448014956e-01 4.32 1.165903499e-01 6.118453250e-01 8.350699096e-01 4.34 5.282958229e-02 5.897253745e-01 8.243374138e-01 4.36 -1.064035251e-02 5.673457552e-01 8.125520414e-01 4.38 -7.310837604e-02 5.448795067e-01 7.996570096e-01 4.40 -1.338301820e-01 5.225083709e-01 7.855905146e-01 4.42 -1.920470051e-01 5.004186034e-01 7.702855252e-01 4.44 -2.461995708e-01 4.787955502e-01 7.536696228e-01 4.46 -2.902891438e-01 4.578166166e-01 7.356648423e-01 4.48 -3.195356162e-01 4.376422494e-01 7.161874777e-01 4.50 -3.322735832e-01 4.184061638e-01 6.951479676e-01 4.52 -3.295211083e-01 4.001924255e-01 6.724505760e-01 4.54 -3.143989293e-01 3.829503104e-01 6.480044391e-01 4.56 -2.914020945e-01 3.665583859e-01 6.217627339e-01 4.58 -2.655832357e-01 3.508293392e-01 5.937004596e-01 4.60 -2.417301824e-01 3.354974167e-01 5.638073127e-01 4.62 -2.236078294e-01 3.202225272e-01 5.320887088e-01 4.64 -2.133575021e-01 3.046051324e-01 4.985674354e-01 4.66 -2.111370687e-01 2.882118825e-01 4.632855384e-01 4.68 -2.148967987e-01 2.706107860e-01 4.263055536e-01 4.70 -2.208843228e-01 2.514128678e-01 3.877117876e-01 4.72 -2.249364452e-01 2.303147965e-01 3.476113948e-01 4.74 -2.234631265e-01 2.071355364e-01 3.061360034e-01 4.76 -2.142083493e-01 1.818395708e-01 2.634423961e-01 4.78 -1.966535320e-01 1.545434954e-01 2.197121978e-01 4.80 -1.719487264e-01 1.255031625e-01 1.751531413e-01 4.82 -1.424633346e-01 9.508679596e-02 1.299997327e-01 4.84 -1.111129152e-01 6.374154110e-02 8.451348407e-02 4.86 -8.067997542e-02 3.195515700e-02 3.898237391e-02 4.88 -5.332535887e-02 2.205535872e-04 -6.279511786e-03 4.90 -3.037278339e-02 -3.099323485e-02 -5.093317035e-02 4.92 -1.234493862e-02 -6.126148619e-02 -9.461622309e-02 4.94 8.607048895e-04 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