# 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 = CuNi3 # 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 -1.473305722e+02 nan nan 0.92 -1.431864861e+02 nan nan 0.94 -1.383049431e+02 nan nan 0.96 -1.339912819e+02 nan nan 0.98 -1.304101911e+02 nan nan 1.00 -1.270924340e+02 nan nan 1.02 -1.242046302e+02 -1.404921722e+02 -1.459215139e+02 1.04 -1.218491381e+02 -1.374648992e+02 -1.432627499e+02 1.06 -1.196576802e+02 -1.343774902e+02 -1.404879957e+02 1.08 -1.171388848e+02 -1.315474970e+02 -1.370795517e+02 1.10 -1.140270750e+02 -1.287938607e+02 -1.331353617e+02 1.12 -1.104485872e+02 -1.257021201e+02 -1.289976123e+02 1.14 -1.068629524e+02 -1.222271285e+02 -1.250660365e+02 1.16 -1.036789748e+02 -1.185226463e+02 -1.215731920e+02 1.18 -1.011063289e+02 -1.149756341e+02 -1.186037940e+02 1.20 -9.905097063e+01 -1.120763515e+02 -1.162645133e+02 1.22 -9.708281200e+01 -1.098866273e+02 -1.145338763e+02 1.24 -9.467673303e+01 -1.080446428e+02 -1.130730070e+02 1.26 -9.153426728e+01 -1.062411006e+02 -1.114956073e+02 1.28 -8.776856144e+01 -1.044312858e+02 -1.095533744e+02 1.30 -8.362914114e+01 -1.025426654e+02 -1.072441080e+02 1.32 -7.918341970e+01 -1.004074246e+02 -1.046684299e+02 1.34 -7.445205704e+01 -9.789824865e+01 -1.018798981e+02 1.36 -6.957594191e+01 -9.509850510e+01 -9.897996081e+01 1.38 -6.465091414e+01 -9.220640534e+01 -9.606092864e+01 1.40 -5.965871597e+01 -8.929631990e+01 -9.310065461e+01 1.42 -5.457858497e+01 -8.622908337e+01 -9.005066740e+01 1.44 -4.952451217e+01 -8.283173884e+01 -8.697097380e+01 1.46 -4.461363181e+01 -7.902491310e+01 -8.392360192e+01 1.48 -3.985188089e+01 -7.484110463e+01 -8.087177309e+01 1.50 -3.516242698e+01 -7.036580807e+01 -7.764701047e+01 1.52 -3.052673859e+01 -6.569519709e+01 -7.403036894e+01 1.54 -2.604229158e+01 -6.088934380e+01 -6.995365567e+01 1.56 -2.183096539e+01 -5.593012911e+01 -6.552746535e+01 1.58 -1.793492764e+01 -5.073431680e+01 -6.090984157e+01 1.60 -1.427494163e+01 -4.524248690e+01 -5.621394307e+01 1.62 -1.069046680e+01 -3.952542032e+01 -5.147907527e+01 1.64 -7.129249286e+00 -3.378072027e+01 -4.672196292e+01 1.66 -4.298810442e+00 -2.822377841e+01 -4.197397225e+01 1.68 -2.340346802e+00 -2.298155018e+01 -3.726530236e+01 1.70 -1.143825213e+00 -1.809566603e+01 -3.262605930e+01 1.72 -5.348142985e-01 -1.360114801e+01 -2.807640917e+01 1.74 -3.257695859e-01 -9.538787148e+00 -2.363245415e+01 1.76 -3.677539973e-01 -6.106706635e+00 -1.933922061e+01 1.78 -5.557346175e-01 -3.741240038e+00 -1.523869505e+01 1.80 -8.171826830e-01 -2.215433233e+00 -1.134438400e+01 1.82 -1.104657620e+00 -1.254311700e+00 -7.758606219e+00 1.84 -1.391153240e+00 -6.824438450e-01 -4.983502554e+00 1.86 -1.663783834e+00 -3.913223535e-01 -3.036294885e+00 1.88 -1.922771986e+00 -3.033102639e-01 -1.765850836e+00 1.90 -2.173543210e+00 -3.537216065e-01 -9.842896395e-01 1.92 -2.415772793e+00 -4.902041869e-01 -5.399937112e-01 1.94 -2.646341943e+00 -6.791935045e-01 -3.247268807e-01 1.96 -2.861127727e+00 -9.028440612e-01 -2.701826232e-01 1.98 -3.055537089e+00 -1.151034777e+00 -3.328883832e-01 2.00 -3.226650201e+00 -1.417374010e+00 -4.826362007e-01 2.02 -3.372827666e+00 -1.696226711e+00 -6.956518148e-01 2.04 -3.494491590e+00 -1.980566589e+00 -9.485537971e-01 2.06 -3.595606457e+00 -2.263900572e+00 -1.221836151e+00 2.08 -3.681513078e+00 -2.540018331e+00 -1.501047165e+00 2.10 -3.756623635e+00 -2.802248036e+00 -1.776023046e+00 2.12 -3.823475529e+00 -3.044073435e+00 -2.041014115e+00 2.14 -3.883287054e+00 -3.259768480e+00 -2.292675514e+00 2.16 -3.935968528e+00 -3.444730580e+00 -2.529727944e+00 2.18 -3.980916137e+00 -3.596098989e+00 -2.753237534e+00 2.20 -4.017344848e+00 -3.713203445e+00 -2.962027997e+00 2.22 -4.044537263e+00 -3.799463541e+00 -3.154209332e+00 2.24 -4.062219045e+00 -3.862738412e+00 -3.330370754e+00 2.26 -4.069845550e+00 -3.911555608e+00 -3.491199005e+00 2.28 -4.067524705e+00 -3.952354744e+00 -3.636052077e+00 2.30 -4.056147359e+00 -3.987092522e+00 -3.763877908e+00 2.32 -4.036723678e+00 -4.016556819e+00 -3.873982263e+00 2.34 -4.010037709e+00 -4.041349370e+00 -3.966196693e+00 2.36 -3.976624838e+00 -4.061822379e+00 -4.040994737e+00 2.38 -3.936880856e+00 -4.078034463e+00 -4.099524580e+00 2.40 -3.891223783e+00 -4.089506581e+00 -4.143337882e+00 2.42 -3.840060374e+00 -4.095374839e+00 -4.174220282e+00 2.44 -3.784034395e+00 -4.094846509e+00 -4.194483055e+00 2.46 -3.723985884e+00 -4.088431456e+00 -4.206724001e+00 2.48 -3.660794128e+00 -4.077343032e+00 -4.212934179e+00 2.50 -3.595403422e+00 -4.062718182e+00 -4.214531399e+00 2.52 -3.528445744e+00 -4.044713600e+00 -4.211528022e+00 2.54 -3.460201097e+00 -4.022950464e+00 -4.202725796e+00 2.56 -3.390964802e+00 -3.997198706e+00 -4.186979582e+00 2.58 -3.320960598e+00 -3.967351379e+00 -4.164384509e+00 2.60 -3.250507036e+00 -3.933587759e+00 -4.135700479e+00 2.62 -3.180014332e+00 -3.896222153e+00 -4.101698457e+00 2.64 -3.109796548e+00 -3.855652128e+00 -4.063005462e+00 2.66 -3.038959912e+00 -3.812310273e+00 -4.020332536e+00 2.68 -2.965747956e+00 -3.766440870e+00 -3.974457673e+00 2.70 -2.888797895e+00 -3.718188963e+00 -3.926173983e+00 2.72 -2.807131454e+00 -3.667685315e+00 -3.876206933e+00 2.74 -2.720120045e+00 -3.615036023e+00 -3.825111060e+00 2.76 -2.627375811e+00 -3.560348522e+00 -3.773135952e+00 2.78 -2.528833666e+00 -3.503834945e+00 -3.720120346e+00 2.80 -2.425112066e+00 -3.445850866e+00 -3.665913272e+00 2.82 -2.317761790e+00 -3.386741715e+00 -3.610411382e+00 2.84 -2.209640026e+00 -3.326754593e+00 -3.553550543e+00 2.86 -2.103721116e+00 -3.265857908e+00 -3.495377549e+00 2.88 -2.002306413e+00 -3.203508367e+00 -3.436054160e+00 2.90 -1.907037799e+00 -3.139197606e+00 -3.375832001e+00 2.92 -1.818773219e+00 -3.072763592e+00 -3.315004076e+00 2.94 -1.737563930e+00 -3.003718342e+00 -3.253796400e+00 2.96 -1.662771137e+00 -2.931289794e+00 -3.192429638e+00 2.98 -1.593441728e+00 -2.854980068e+00 -3.131000383e+00 3.00 -1.528526814e+00 -2.774630200e+00 -3.069154637e+00 3.02 -1.466992808e+00 -2.690479088e+00 -3.006634304e+00 3.04 -1.408012755e+00 -2.603088419e+00 -2.943114857e+00 3.06 -1.351094083e+00 -2.513072405e+00 -2.878216839e+00 3.08 -1.296046160e+00 -2.420983899e+00 -2.811434752e+00 3.10 -1.242852915e+00 -2.327322820e+00 -2.741939410e+00 3.12 -1.191537154e+00 -2.232716184e+00 -2.668795444e+00 3.14 -1.141968401e+00 -2.138291489e+00 -2.591023390e+00 3.16 -1.093995596e+00 -2.045505934e+00 -2.507728858e+00 3.18 -1.047590326e+00 -1.955702893e+00 -2.418299705e+00 3.20 -1.002799970e+00 -1.869780270e+00 -2.322594200e+00 3.22 -9.597071435e-01 -1.788146507e+00 -2.221688838e+00 3.24 -9.184319856e-01 -1.710869095e+00 -2.117538845e+00 3.26 -8.791320644e-01 -1.637745687e+00 -2.012140560e+00 3.28 -8.419080082e-01 -1.568367714e+00 -1.907298902e+00 3.30 -8.067464024e-01 -1.502197426e+00 -1.804490485e+00 3.32 -7.735174955e-01 -1.438651791e+00 -1.704820882e+00 3.34 -7.419970279e-01 -1.377185510e+00 -1.609056927e+00 3.36 -7.119007034e-01 -1.317407621e+00 -1.517703058e+00 3.38 -6.829614092e-01 -1.259114635e+00 -1.431066176e+00 3.40 -6.549562167e-01 -1.202269267e+00 -1.349289639e+00 3.42 -6.276669330e-01 -1.147031245e+00 -1.272428694e+00 3.44 -6.009046665e-01 -1.093623628e+00 -1.200477373e+00 3.46 -5.745593572e-01 -1.042261112e+00 -1.133382056e+00 3.48 -5.486209171e-01 -9.931083923e-01 -1.071052956e+00 3.50 -5.230994635e-01 -9.462557119e-01 -1.013372438e+00 3.52 -4.980047480e-01 -9.017139290e-01 -9.602019212e-01 3.54 -4.733460895e-01 -8.594241099e-01 -9.113865142e-01 3.56 -4.491325460e-01 -8.192765427e-01 -8.667581507e-01 3.58 -4.253724919e-01 -7.811338947e-01 -8.261371372e-01 3.60 -4.020738933e-01 -7.448495803e-01 -7.893322090e-01 3.62 -3.792440772e-01 -7.102758232e-01 -7.561392296e-01 3.64 -3.568896374e-01 -6.772734930e-01 -7.263410836e-01 3.66 -3.350163549e-01 -6.457483378e-01 -6.997110252e-01 3.68 -3.136291071e-01 -6.156197556e-01 -6.760002651e-01 3.70 -2.927319999e-01 -5.868070838e-01 -6.549242002e-01 3.72 -2.723277063e-01 -5.592295811e-01 -6.361437862e-01 3.74 -2.524175716e-01 -5.328065654e-01 -6.192824255e-01 3.76 -2.330089635e-01 -5.074576043e-01 -6.039339528e-01 3.78 -2.141380362e-01 -4.831024105e-01 -5.896718445e-01 3.80 -1.958480493e-01 -4.596612725e-01 -5.760653090e-01 3.82 -1.781811851e-01 -4.370550783e-01 -5.627005599e-01 3.84 -1.611785993e-01 -4.152057230e-01 -5.492046167e-01 3.86 -1.448805551e-01 -3.940421920e-01 -5.352760277e-01 3.88 -1.293286319e-01 -3.735447201e-01 -5.207711720e-01 3.90 -1.145530699e-01 -3.537175214e-01 -5.056619941e-01 3.92 -1.005490698e-01 -3.345625875e-01 -4.899897852e-01 3.94 -8.730280793e-02 -3.160776133e-01 -4.738705094e-01 3.96 -7.479777678e-02 -2.982557585e-01 -4.574472515e-01 3.98 -6.301474698e-02 -2.810883616e-01 -4.408600987e-01 4.00 -5.193181428e-02 -2.645653472e-01 -4.242294185e-01 4.02 -4.152444604e-02 -2.486752297e-01 -4.076466092e-01 4.04 -3.176561731e-02 -2.333694172e-01 -3.911707059e-01 4.06 -2.261295139e-02 -2.178252366e-01 -3.748303106e-01 4.08 -1.340546797e-02 -2.007424338e-01 -3.586285942e-01 4.10 -2.903870390e-03 -1.811911272e-01 -3.425498844e-01 4.12 9.891062568e-03 -1.586182845e-01 -3.265678617e-01 4.14 2.570917415e-02 -1.328073297e-01 -3.106536121e-01 4.16 4.502446594e-02 -1.038388472e-01 -2.947779056e-01 4.18 6.807028161e-02 -7.207344546e-02 -2.789103971e-01 4.20 9.485415462e-02 -3.812060095e-02 -2.630291297e-01 4.22 1.251691340e-01 -2.821462568e-03 -2.471608456e-01 4.24 1.586172319e-01 3.282003338e-02 -2.313480365e-01 4.26 1.946323085e-01 6.770017014e-02 -2.156318818e-01 4.28 2.325027621e-01 1.006710777e-01 -2.000519547e-01 4.30 2.713895439e-01 1.305969626e-01 -1.846466698e-01 4.32 3.103454924e-01 1.564163373e-01 -1.694526220e-01 4.34 3.483445269e-01 1.772020068e-01 -1.545049228e-01 4.36 3.843136066e-01 1.922220288e-01 -1.398369914e-01 4.38 4.171684904e-01 2.009958607e-01 -1.254804785e-01 4.40 4.458519647e-01 2.033433545e-01 -1.114654456e-01 4.42 4.693739053e-01 1.994227040e-01 -9.781999229e-02 4.44 4.868551996e-01 1.897482278e-01 -8.457055533e-02 4.46 4.975680301e-01 1.751841383e-01 -7.174179222e-02 4.48 5.009778757e-01 1.569079619e-01 -5.935649862e-02 4.50 4.967820503e-01 1.363340096e-01 -4.743580206e-02 4.52 4.849371717e-01 1.152148503e-01 -3.599916572e-02 4.54 4.656567055e-01 9.574024799e-02 -2.499722520e-02 4.56 4.394486183e-01 7.983784754e-02 -1.366993855e-02 4.58 4.071356341e-01 6.891671129e-02 -1.032918971e-03 4.60 3.698391645e-01 6.378132818e-02 1.368906964e-02 4.62 3.289430218e-01 6.462738800e-02 3.106839940e-02 4.64 2.860299624e-01 7.112538209e-02 5.148439697e-02 4.66 2.427917643e-01 8.257621471e-02 7.513374127e-02 4.68 2.009679625e-01 9.809925138e-02 1.020414996e-01 4.70 1.621853588e-01 1.168044129e-01 1.320740697e-01 4.72 1.276983170e-01 1.379032683e-01 1.649511171e-01 4.74 9.828302718e-02 1.607470586e-01 2.002610726e-01 4.76 7.420469494e-02 1.848005441e-01 2.374755422e-01 4.78 5.526818713e-02 2.096027516e-01 2.759870106e-01 4.80 4.090320391e-02 2.347103974e-01 3.151246814e-01 4.82 3.030786458e-02 2.596395789e-01 3.541520412e-01 4.84 2.261402365e-02 2.838720707e-01 3.922837515e-01 4.86 1.702838549e-02 3.068723644e-01 4.287052459e-01 4.88 1.291912646e-02 3.281023110e-01 4.625931761e-01 4.90 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