# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = CrFe3 # 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 7.186852220e+02 nan nan 0.80 6.661032964e+02 nan nan 0.82 6.171514938e+02 nan nan 0.84 5.715897592e+02 7.366409664e+02 nan 0.86 5.291932991e+02 6.866595107e+02 7.294538069e+02 0.88 4.897516876e+02 6.398868144e+02 6.821409835e+02 0.90 4.530679795e+02 5.961249528e+02 6.377179843e+02 0.92 4.189578729e+02 5.551878026e+02 5.960159991e+02 0.94 3.872489222e+02 5.169003595e+02 5.568756887e+02 0.96 3.577798092e+02 4.810980942e+02 5.201466778e+02 0.98 3.303996763e+02 4.476263435e+02 4.856870937e+02 1.00 3.049674288e+02 4.163397366e+02 4.533631008e+02 1.02 2.813511134e+02 3.871016548e+02 4.230484593e+02 1.04 2.594273497e+02 3.597837204e+02 3.946241064e+02 1.06 2.390807955e+02 3.342653156e+02 3.679777619e+02 1.08 2.202036436e+02 3.104331273e+02 3.430035723e+02 1.10 2.026951466e+02 2.881807191e+02 3.196017545e+02 1.12 1.864611381e+02 2.674081284e+02 2.976782311e+02 1.14 1.714136448e+02 2.480214851e+02 2.771443160e+02 1.16 1.574705219e+02 2.299326524e+02 2.579164177e+02 1.18 1.445550796e+02 2.130588882e+02 2.399157588e+02 1.20 1.325957330e+02 1.973225255e+02 2.230681101e+02 1.22 1.215256735e+02 1.826506714e+02 2.073035383e+02 1.24 1.112825607e+02 1.689749246e+02 1.925561527e+02 1.26 1.018082347e+02 1.562311075e+02 1.787638705e+02 1.28 9.304846787e+01 1.443590136e+02 1.658682380e+02 1.30 8.495272263e+01 1.333021702e+02 1.538142287e+02 1.32 7.747386520e+01 1.230076145e+02 1.425500491e+02 1.34 7.056794126e+01 1.134256835e+02 1.320269549e+02 1.36 6.419397166e+01 1.045098158e+02 1.221990781e+02 1.38 5.831376049e+01 9.621636407e+01 1.130232623e+02 1.40 5.289171491e+01 8.850442020e+01 1.044589086e+02 1.42 4.789467613e+01 8.133564879e+01 9.646783467e+01 1.44 4.329176076e+01 7.467413061e+01 8.901416241e+01 1.46 3.905421002e+01 6.848621680e+01 8.206415803e+01 1.48 3.515521561e+01 6.274039124e+01 7.558609509e+01 1.50 3.156980486e+01 5.740714041e+01 6.955014094e+01 1.52 2.827475648e+01 5.245883090e+01 6.392824913e+01 1.54 2.524848359e+01 4.786959430e+01 5.869405782e+01 1.56 2.247092294e+01 4.361521869e+01 5.382279331e+01 1.58 1.992343146e+01 3.967304682e+01 4.929117925e+01 1.60 1.758868966e+01 3.602188008e+01 4.507735049e+01 1.62 1.545061133e+01 3.264188844e+01 4.116077184e+01 1.64 1.349425930e+01 2.951452587e+01 3.752215236e+01 1.66 1.170576677e+01 2.662245151e+01 3.414334862e+01 1.68 1.007226423e+01 2.394945344e+01 3.100733116e+01 1.70 8.581838867e+00 2.148037792e+01 2.809812896e+01 1.72 7.223478113e+00 1.920106324e+01 2.540076619e+01 1.74 5.986960137e+00 1.709827758e+01 2.290120254e+01 1.76 4.862796247e+00 1.515966053e+01 2.058627711e+01 1.78 3.842181473e+00 1.337366827e+01 1.844365548e+01 1.80 2.916948314e+00 1.172952202e+01 1.646178011e+01 1.82 2.079523413e+00 1.021715953e+01 1.462982330e+01 1.84 1.322887017e+00 8.827189698e+00 1.293764307e+01 1.86 6.405350385e-01 7.550849808e+00 1.137574159e+01 1.88 2.644357130e-02 6.379965415e+00 9.935226947e+00 1.90 -5.249643039e-01 5.306911862e+00 8.607800359e+00 1.92 -1.018849547e+00 4.324579054e+00 7.385718506e+00 1.94 -1.459986894e+00 3.426339435e+00 6.261729020e+00 1.96 -1.852823693e+00 2.606016872e+00 5.229039636e+00 1.98 -2.201508694e+00 1.857857431e+00 4.281290891e+00 2.00 -2.509866677e+00 1.176501937e+00 3.412530302e+00 2.02 -2.781419034e+00 5.569602719e-01 2.617188037e+00 2.04 -3.019406504e+00 -5.412749851e-03 1.890053907e+00 2.06 -3.226810284e+00 -5.149399735e-01 1.226255691e+00 2.08 -3.406371626e+00 -9.756431013e-01 6.212386635e-01 2.10 -3.560609926e+00 -1.391262540e+00 7.074629860e-02 2.12 -3.691837550e+00 -1.765276006e+00 -4.291979313e-01 2.14 -3.802179939e+00 -2.100915957e+00 -8.823077150e-01 2.16 -3.893594887e+00 -2.401185746e+00 -1.292050072e+00 2.18 -3.967867021e+00 -2.668867834e+00 -1.661669685e+00 2.20 -4.026636999e+00 -2.906550274e+00 -1.994230877e+00 2.22 -4.071408273e+00 -3.116640312e+00 -2.292595283e+00 2.24 -4.103551848e+00 -3.301371251e+00 -2.559423488e+00 2.26 -4.124274914e+00 -3.462814277e+00 -2.797188349e+00 2.28 -4.134664126e+00 -3.602889503e+00 -3.008187463e+00 2.30 -4.135720508e+00 -3.723376312e+00 -3.194554851e+00 2.32 -4.128365892e+00 -3.825923014e+00 -3.358271899e+00 2.34 -4.113448715e+00 -3.912055877e+00 -3.501177609e+00 2.36 -4.091749402e+00 -3.983187568e+00 -3.624978188e+00 2.38 -4.063985389e+00 -4.040625034e+00 -3.731256029e+00 2.40 -4.030815778e+00 -4.085576421e+00 -3.821478114e+00 2.42 -3.992845677e+00 -4.119137213e+00 -3.897003877e+00 2.44 -3.950630227e+00 -4.142283223e+00 -3.959092561e+00 2.46 -3.904678347e+00 -4.156109754e+00 -4.008910091e+00 2.48 -3.855456215e+00 -4.161471710e+00 -4.047535515e+00 2.50 -3.803390497e+00 -4.159139607e+00 -4.075964581e+00 2.52 -3.748871353e+00 -4.149838970e+00 -4.095086616e+00 2.54 -3.692255217e+00 -4.134225816e+00 -4.105704931e+00 2.56 -3.633867388e+00 -4.112907184e+00 -4.108566159e+00 2.58 -3.574004431e+00 -4.086444798e+00 -4.104364420e+00 2.60 -3.512936397e+00 -4.055358159e+00 -4.093744708e+00 2.62 -3.450908895e+00 -4.020127432e+00 -4.077306076e+00 2.64 -3.388145002e+00 -3.981196147e+00 -4.055604629e+00 2.66 -3.324847042e+00 -3.938973724e+00 -4.029156324e+00 2.68 -3.261198225e+00 -3.893837839e+00 -3.998439603e+00 2.70 -3.197364174e+00 -3.846136622e+00 -3.963897869e+00 2.72 -3.133494336e+00 -3.796190727e+00 -3.925941794e+00 2.74 -3.069723287e+00 -3.744295256e+00 -3.884951497e+00 2.76 -3.006171940e+00 -3.690721556e+00 -3.841278552e+00 2.78 -2.942948667e+00 -3.635718904e+00 -3.794979043e+00 2.80 -2.880150331e+00 -3.579516072e+00 -3.743937475e+00 2.82 -2.817863240e+00 -3.522322794e+00 -3.686165981e+00 2.84 -2.756164038e+00 -3.464331133e+00 -3.632927673e+00 2.86 -2.695120516e+00 -3.405716753e+00 -3.580498405e+00 2.88 -2.634792367e+00 -3.346640113e+00 -3.526997776e+00 2.90 -2.575231886e+00 -3.287247574e+00 -3.472624515e+00 2.92 -2.516484608e+00 -3.227672435e+00 -3.417561162e+00 2.94 -2.458589905e+00 -3.168035895e+00 -3.361975191e+00 2.96 -2.401581530e+00 -3.108447953e+00 -3.306020062e+00 2.98 -2.345488121e+00 -3.049008243e+00 -3.249836205e+00 3.00 -2.290333668e+00 -2.989806818e+00 -3.193551937e+00 3.02 -2.236137935e+00 -2.930924871e+00 -3.137284322e+00 3.04 -2.182916859e+00 -2.872435413e+00 -3.081139973e+00 3.06 -2.130682908e+00 -2.814403902e+00 -3.025215796e+00 3.08 -2.079445415e+00 -2.756888828e+00 -2.969599687e+00 3.10 -2.029210881e+00 -2.699942255e+00 -2.914371182e+00 3.12 -1.979983260e+00 -2.643610329e+00 -2.859602064e+00 3.14 -1.931764212e+00 -2.587933745e+00 -2.805356917e+00 3.16 -1.884553341e+00 -2.532948189e+00 -2.751693655e+00 3.18 -1.838348410e+00 -2.478684738e+00 -2.698664004e+00 3.20 -1.791931474e+00 -2.425170238e+00 -2.646313949e+00 3.22 -1.715748165e+00 -2.372427655e+00 -2.594684150e+00 3.24 -1.447916515e+00 -2.320476400e+00 -2.543810328e+00 3.26 -8.738383512e-01 -2.269332623e+00 -2.493723609e+00 3.28 -8.281688955e-01 -2.219009499e+00 -2.444450860e+00 3.30 -8.064280687e-01 -2.169517485e+00 -2.396014973e+00 3.32 -7.852308699e-01 -2.120864552e+00 -2.348435146e+00 3.34 -7.645643106e-01 -2.073056416e+00 -2.301727119e+00 3.36 -7.444162960e-01 -2.026096737e+00 -2.255903402e+00 3.38 -7.247752592e-01 -1.979986777e+00 -2.210973470e+00 3.40 -7.056299473e-01 -1.931333086e+00 -2.166943937e+00 3.42 -6.869693085e-01 -1.849088427e+00 -2.123818718e+00 3.44 -6.687824381e-01 -1.677296445e+00 -2.081599154e+00 3.46 -6.510585591e-01 -1.456814998e+00 -2.040284139e+00 3.48 -6.337870199e-01 -1.411854865e+00 -1.999870208e+00 3.50 -6.167198932e-01 -1.379080669e+00 -1.960351622e+00 3.52 -5.882483917e-01 -1.346979223e+00 -1.921720435e+00 3.54 -5.028082483e-01 -1.315543138e+00 -1.883966539e+00 3.56 -6.323979689e-01 -1.284764509e+00 -1.847077713e+00 3.58 -4.402279013e-01 -1.254634980e+00 -1.811039643e+00 3.60 -4.301563094e-01 -1.225145801e+00 -1.775835954e+00 3.62 -4.202891646e-01 -1.196287887e+00 -1.741448226e+00 3.64 -4.106237425e-01 -1.168051868e+00 -1.707856018e+00 3.66 -4.011572473e-01 -1.140428134e+00 -1.675036894e+00 3.68 -3.918868228e-01 -1.113406875e+00 -1.642966465e+00 3.70 -3.828095622e-01 -1.086978125e+00 -1.611618447e+00 3.72 -3.739225173e-01 -1.061131794e+00 -1.580964741e+00 3.74 -3.652227067e-01 -1.035857699e+00 -1.550975550e+00 3.76 -3.567071238e-01 -1.011145595e+00 -1.521619534e+00 3.78 -3.483727436e-01 -9.869852013e-01 -1.492864012e+00 3.80 -3.402165295e-01 -9.633662235e-01 -1.464675214e+00 3.82 -3.322354386e-01 -9.402783772e-01 -1.437018597e+00 3.84 -3.244264278e-01 -9.177114063e-01 -1.409859221e+00 3.86 -3.167864579e-01 -8.956551006e-01 -1.383162177e+00 3.88 -3.093124989e-01 -8.740993111e-01 -1.356893084e+00 3.90 -3.020015333e-01 -8.530339644e-01 -1.331018620e+00 3.92 -2.940978365e-01 -8.301992926e-01 -1.302279936e+00 3.94 -2.761421299e-01 -7.774110480e-01 -1.229879327e+00 3.96 -2.246067266e-01 -6.258328977e-01 -1.010568645e+00 3.98 -1.154035691e-01 -3.122864766e-01 -5.302861484e-01 4.00 -4.458906194e-23 -1.089341012e-22 -1.193072629e-22 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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