# 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 = Cu3Fe # 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 -3.073027561e+02 nan nan 0.92 -2.922454833e+02 nan nan 0.94 -2.800309948e+02 nan nan 0.96 -2.691506152e+02 nan nan 0.98 -2.578682900e+02 nan nan 1.00 -2.462829419e+02 nan nan 1.02 -2.347565388e+02 -2.852519919e+02 -3.046948818e+02 1.04 -2.233153204e+02 -2.752705969e+02 -2.946118472e+02 1.06 -2.124531793e+02 -2.649114566e+02 -2.843101450e+02 1.08 -2.028427326e+02 -2.550098078e+02 -2.723370284e+02 1.10 -1.942090695e+02 -2.452111564e+02 -2.591225690e+02 1.12 -1.859895447e+02 -2.346260834e+02 -2.456987310e+02 1.14 -1.783013601e+02 -2.233121456e+02 -2.331383918e+02 1.16 -1.714972170e+02 -2.116449825e+02 -2.219676609e+02 1.18 -1.652850661e+02 -2.006470427e+02 -2.123059798e+02 1.20 -1.588398807e+02 -1.916937331e+02 -2.043385677e+02 1.22 -1.518284819e+02 -1.847787444e+02 -1.979754592e+02 1.24 -1.445235991e+02 -1.786722734e+02 -1.924708845e+02 1.26 -1.373631140e+02 -1.726888743e+02 -1.868776610e+02 1.28 -1.307459528e+02 -1.670670679e+02 -1.807054419e+02 1.30 -1.246161556e+02 -1.618167685e+02 -1.741406352e+02 1.32 -1.184984477e+02 -1.563923864e+02 -1.674420623e+02 1.34 -1.121946733e+02 -1.503965637e+02 -1.606663900e+02 1.36 -1.058456811e+02 -1.442194819e+02 -1.541029450e+02 1.38 -9.940982591e+01 -1.385539323e+02 -1.480359254e+02 1.40 -9.272225711e+01 -1.335770633e+02 -1.423498823e+02 1.42 -8.592169011e+01 -1.287901069e+02 -1.368125233e+02 1.44 -7.944931941e+01 -1.236348292e+02 -1.316052844e+02 1.46 -7.340330646e+01 -1.179125032e+02 -1.270552691e+02 1.48 -6.737028563e+01 -1.118076453e+02 -1.230718581e+02 1.50 -6.086095374e+01 -1.056449308e+02 -1.190342676e+02 1.52 -5.384358298e+01 -9.967082654e+01 -1.141690835e+02 1.54 -4.669964767e+01 -9.390967096e+01 -1.082386092e+02 1.56 -3.979781664e+01 -8.807369150e+01 -1.015965889e+02 1.58 -3.322221998e+01 -8.165936027e+01 -9.472125140e+01 1.60 -2.684821247e+01 -7.427832311e+01 -8.787717576e+01 1.62 -2.058817764e+01 -6.602011278e+01 -8.106335610e+01 1.64 -1.455032167e+01 -5.740909313e+01 -7.421459808e+01 1.66 -9.293823220e+00 -4.902316587e+01 -6.735374000e+01 1.68 -5.545296715e+00 -4.119311792e+01 -6.054959186e+01 1.70 -2.968929906e+00 -3.401727413e+01 -5.389721422e+01 1.72 -1.467999629e+00 -2.755988843e+01 -4.746554346e+01 1.74 -6.708237110e-01 -2.190277115e+01 -4.128264114e+01 1.76 -3.001830840e-01 -1.706041429e+01 -3.539337202e+01 1.78 -1.781509397e-01 -1.290887071e+01 -2.980886722e+01 1.80 -2.088994019e-01 -9.323222573e+00 -2.446912804e+01 1.82 -3.520446480e-01 -6.265991970e+00 -1.948112403e+01 1.84 -5.844098439e-01 -4.004597418e+00 -1.503900212e+01 1.86 -8.824718764e-01 -2.418866355e+00 -1.115604782e+01 1.88 -1.228852067e+00 -1.387287957e+00 -7.845060974e+00 1.90 -1.593376487e+00 -7.688758390e-01 -5.099639096e+00 1.92 -1.939668220e+00 -4.211302695e-01 -3.167880147e+00 1.94 -2.240064167e+00 -2.454137006e-01 -1.913115156e+00 1.96 -2.480333152e+00 -2.005822260e-01 -1.147978078e+00 1.98 -2.660693037e+00 -2.739417625e-01 -7.489097505e-01 2.00 -2.793679022e+00 -4.533631378e-01 -6.119014283e-01 2.02 -2.897504027e+00 -7.201302338e-01 -6.433247845e-01 2.04 -2.986591469e+00 -1.051055553e+00 -7.566000265e-01 2.06 -3.068596048e+00 -1.421505709e+00 -8.865321708e-01 2.08 -3.145517320e+00 -1.804641872e+00 -1.007692739e+00 2.10 -3.215653860e+00 -2.169319037e+00 -1.133171542e+00 2.12 -3.275659920e+00 -2.483978262e+00 -1.286950125e+00 2.14 -3.326354832e+00 -2.728199742e+00 -1.480021367e+00 2.16 -3.371399767e+00 -2.900332205e+00 -1.705910269e+00 2.18 -3.413863026e+00 -3.014867534e+00 -1.948412796e+00 2.20 -3.453988441e+00 -3.093650620e+00 -2.189296372e+00 2.22 -3.491066843e+00 -3.155891056e+00 -2.414789329e+00 2.24 -3.524728522e+00 -3.213371147e+00 -2.619665753e+00 2.26 -3.554056946e+00 -3.269061316e+00 -2.803565082e+00 2.28 -3.577583458e+00 -3.321649888e+00 -2.969857001e+00 2.30 -3.594106219e+00 -3.373376724e+00 -3.121459591e+00 2.32 -3.603295110e+00 -3.427002500e+00 -3.259888255e+00 2.34 -3.604816157e+00 -3.479291122e+00 -3.384562819e+00 2.36 -3.598620085e+00 -3.525123955e+00 -3.494058365e+00 2.38 -3.584834846e+00 -3.561276540e+00 -3.586428676e+00 2.40 -3.563447929e+00 -3.585964859e+00 -3.659383871e+00 2.42 -3.534462990e+00 -3.599330198e+00 -3.711015721e+00 2.44 -3.498147362e+00 -3.604308604e+00 -3.741066095e+00 2.46 -3.455511437e+00 -3.602995468e+00 -3.752190861e+00 2.48 -3.408403219e+00 -3.596580044e+00 -3.750278555e+00 2.50 -3.358983317e+00 -3.585770600e+00 -3.742873515e+00 2.52 -3.309154860e+00 -3.571220643e+00 -3.736876847e+00 2.54 -3.260202451e+00 -3.554001351e+00 -3.735547234e+00 2.56 -3.213279819e+00 -3.535176881e+00 -3.737702502e+00 2.58 -3.168644399e+00 -3.515594016e+00 -3.740163108e+00 2.60 -3.126286260e+00 -3.495915987e+00 -3.738597115e+00 2.62 -3.087267994e+00 -3.476609567e+00 -3.728084822e+00 2.64 -3.053310360e+00 -3.457987367e+00 -3.706596709e+00 2.66 -3.026103816e+00 -3.440165295e+00 -3.675800666e+00 2.68 -3.006907110e+00 -3.422879945e+00 -3.637658162e+00 2.70 -2.993616160e+00 -3.405636245e+00 -3.594115053e+00 2.72 -2.970589213e+00 -3.387873653e+00 -3.547030529e+00 2.74 -2.923059638e+00 -3.369066472e+00 -3.498130089e+00 2.76 -2.843523832e+00 -3.348810020e+00 -3.448996725e+00 2.78 -2.731080186e+00 -3.326687754e+00 -3.401176172e+00 2.80 -2.589957202e+00 -3.302013778e+00 -3.356003689e+00 2.82 -2.427981764e+00 -3.273994801e+00 -3.314696548e+00 2.84 -2.256938573e+00 -3.241980658e+00 -3.278139276e+00 2.86 -2.092959217e+00 -3.205951414e+00 -3.246869614e+00 2.88 -1.945088898e+00 -3.166708872e+00 -3.221031938e+00 2.90 -1.815932341e+00 -3.125202557e+00 -3.200279664e+00 2.92 -1.703571330e+00 -3.081978336e+00 -3.181348716e+00 2.94 -1.603454664e+00 -3.037373204e+00 -3.159298137e+00 2.96 -1.509939183e+00 -2.991638304e+00 -3.132082241e+00 2.98 -1.417165113e+00 -2.944932401e+00 -3.100214096e+00 3.00 -1.320036978e+00 -2.897422427e+00 -3.065844695e+00 3.02 -1.215293348e+00 -2.849261368e+00 -3.031282352e+00 3.04 -1.102405406e+00 -2.798714499e+00 -2.997977816e+00 3.06 -9.836849473e-01 -2.743073399e+00 -2.966139436e+00 3.08 -8.635085534e-01 -2.680519209e+00 -2.934267878e+00 3.10 -7.468171893e-01 -2.609479553e+00 -2.899145403e+00 3.12 -6.377290995e-01 -2.528693045e+00 -2.856446771e+00 3.14 -5.388143288e-01 -2.437214202e+00 -2.801260740e+00 3.16 -4.507209370e-01 -2.334428721e+00 -2.728720782e+00 3.18 -3.726041271e-01 -2.220067136e+00 -2.634866613e+00 3.20 -3.027098740e-01 -2.093770989e+00 -2.517207353e+00 3.22 -2.389329405e-01 -1.954999110e+00 -2.375333726e+00 3.24 -1.793243869e-01 -1.804078254e+00 -2.211964534e+00 3.26 -1.224954780e-01 -1.645905995e+00 -2.033710576e+00 3.28 -6.741094017e-02 -1.486571903e+00 -1.850066292e+00 3.30 -1.327519832e-02 -1.330967772e+00 -1.669018259e+00 3.32 4.051595367e-02 -1.182559994e+00 -1.495728047e+00 3.34 9.442626053e-02 -1.043278630e+00 -1.332561381e+00 3.36 1.488316537e-01 -9.138941853e-01 -1.179823246e+00 3.38 2.040957281e-01 -7.943412479e-01 -1.037402326e+00 3.40 2.605914778e-01 -6.838689327e-01 -9.054979711e-01 3.42 3.186548250e-01 -5.813878778e-01 -7.840482868e-01 3.44 3.785459141e-01 -4.858874386e-01 -6.727852216e-01 3.46 4.403105475e-01 -3.965798493e-01 -5.713081509e-01 3.48 5.035569855e-01 -3.128846550e-01 -4.791335608e-01 3.50 5.677484588e-01 -2.343497748e-01 -3.957291196e-01 3.52 6.322825519e-01 -1.605661432e-01 -3.205351774e-01 3.54 6.964943828e-01 -9.110475000e-02 -2.529771392e-01 3.56 7.596592838e-01 -2.548756394e-02 -1.924709985e-01 3.58 8.209960352e-01 3.673321306e-02 -1.384254927e-01 3.60 8.796710554e-01 9.588067500e-02 -9.024141442e-02 3.62 9.348034416e-01 1.522411853e-01 -4.730920417e-02 3.64 9.854690736e-01 2.060640604e-01 -9.015578276e-03 3.66 1.030704812e+00 2.575369795e-01 2.523767780e-02 3.68 1.069521034e+00 3.068042962e-01 5.606003637e-02 3.70 1.100914177e+00 3.539700791e-01 8.408292136e-02 3.72 1.123905407e+00 3.990942493e-01 1.099687559e-01 3.74 1.137557931e+00 4.421871042e-01 1.344052267e-01 3.76 1.140962845e+00 4.832035109e-01 1.581019178e-01 3.78 1.133254788e+00 5.220358638e-01 1.817826802e-01 3.80 1.113573598e+00 5.585057501e-01 2.061725677e-01 3.82 1.080229577e+00 5.923540767e-01 2.319731351e-01 3.84 1.031238360e+00 6.232292297e-01 2.598273034e-01 3.86 9.652072435e-01 6.506711103e-01 2.902353455e-01 3.88 8.812847110e-01 6.741092331e-01 3.232238917e-01 3.90 7.791650615e-01 6.929588747e-01 3.585272335e-01 3.92 6.590833101e-01 7.066646807e-01 3.957658480e-01 3.94 5.217605353e-01 7.147051969e-01 4.344840113e-01 3.96 3.683540570e-01 7.165845080e-01 4.741311117e-01 3.98 2.003986297e-01 7.118405927e-01 5.140779429e-01 4.00 2.540627020e-02 7.000545507e-01 5.536486290e-01 4.02 -1.882869515e-02 6.808596582e-01 5.921505579e-01 4.04 3.145198575e-01 6.539508562e-01 6.288978150e-01 4.06 1.238705304e+00 6.190937929e-01 6.632294613e-01 4.08 2.924737911e+00 5.761346981e-01 6.945199476e-01 4.10 5.501239214e+00 5.250096011e-01 7.221835999e-01 4.12 9.053957271e+00 4.657531836e-01 7.456590597e-01 4.14 1.362585633e+01 3.985024450e-01 7.643225739e-01 4.16 1.921774676e+01 3.230762038e-01 7.775168635e-01 4.18 2.578943216e+01 2.388339458e-01 7.845907346e-01 4.20 3.326152694e+01 1.455596363e-01 7.849052059e-01 4.22 4.151792555e+01 4.352446151e-02 7.778328952e-01 4.24 5.040879100e+01 -6.653594836e-02 7.627746040e-01 4.26 5.975440845e+01 -1.687001141e-01 7.391722343e-01 4.28 6.934946215e+01 -1.820119905e-01 7.065185648e-01 4.30 7.896817023e+01 -2.543014431e-02 6.643672411e-01 4.32 8.836956005e+01 3.576279194e-01 6.123423279e-01 4.34 9.730327362e+01 9.983790236e-01 5.501487809e-01 4.36 1.055153251e+02 1.902811229e+00 4.775814069e-01 4.38 1.127536465e+02 3.052932183e+00 3.945348228e-01 4.40 1.187773141e+02 4.409254906e+00 3.010115087e-01 4.42 1.233652778e+02 5.914472110e+00 1.971309349e-01 4.44 1.263254863e+02 7.498358115e+00 8.313601441e-02 4.46 1.275041418e+02 9.083621218e+00 -4.059990075e-02 4.48 1.267954269e+02 1.059253756e+01 -1.452675755e-01 4.50 1.241505587e+02 1.195381547e+01 -7.587905227e-02 4.52 1.195863653e+02 1.310988414e+01 3.396735226e-01 4.54 1.131922638e+02 1.402979075e+01 1.247443369e+00 4.56 1.051348610e+02 1.471352288e+01 2.766501468e+00 4.58 9.565887218e+01 1.518484891e+01 4.988160803e+00 4.60 8.508298789e+01 1.548650177e+01 7.976207188e+00 4.62 7.378990469e+01 1.567681760e+01 1.176750922e+01 4.64 6.220870639e+01 1.582390734e+01 1.637235391e+01 4.66 5.079044728e+01 1.599933141e+01 2.177499240e+01 4.68 3.999181427e+01 1.627235138e+01 2.793447245e+01 4.70 3.023118217e+01 1.670516089e+01 3.478573507e+01 4.72 2.181975830e+01 1.734899578e+01 4.224101089e+01 4.74 1.493414568e+01 1.824088322e+01 5.019153316e+01 4.76 9.607322722e+00 1.940052036e+01 5.850947084e+01 4.78 5.739162273e+00 2.082740554e+01 6.705019899e+01 4.80 3.126111962e+00 2.249870192e+01 7.565506067e+01 4.82 1.504530405e+00 2.436849047e+01 8.415408322e+01 4.84 5.980318549e-01 2.636944087e+01 9.236949856e+01 4.86 1.580029147e-01 2.841695246e+01 1.001191445e+02 4.88 -1.109174817e-02 3.041569813e+01 1.072206238e+02 4.90 -4.414840384e-02 3.226731490e+01 1.134954974e+02 4.92 -2.226238615e-02 3.387835538e+01 1.187739560e+02 4.94 1.289201311e-02 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