# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-Ti # implementation = 2020--Oh-S-H--Co-Ti--LAMMPS--ipr1 # composition = Co # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan 1.317758131e+02 nan nan nan nan 0.78 nan nan nan nan nan 1.233157368e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.153671304e+02 nan nan 1.778488605e+02 nan 0.82 nan nan nan nan nan 1.078985113e+02 nan nan 1.653264702e+02 nan 0.84 nan nan nan nan nan 1.008804525e+02 nan nan 1.536235067e+02 nan 0.86 nan nan nan nan nan 9.428543892e+01 nan nan 1.426876604e+02 nan 0.88 nan 2.359099527e+02 nan nan nan 8.808773401e+01 2.222989253e+02 nan 1.324699447e+02 1.923740554e+02 0.90 nan 2.201899231e+02 nan nan nan 8.226325662e+01 2.075421728e+02 nan 1.229244850e+02 1.797536971e+02 0.92 nan 2.054173981e+02 nan nan nan 7.678946646e+01 1.936862687e+02 nan 1.140083201e+02 1.678994558e+02 0.94 nan 1.915386009e+02 nan nan nan 7.164525821e+01 1.806784310e+02 nan 1.056812165e+02 1.567661770e+02 0.96 nan 1.785026784e+02 2.397794935e+02 nan nan 6.681086333e+01 1.684689008e+02 nan 9.790549525e+01 1.463113434e+02 0.98 2.324889060e+02 1.662615475e+02 2.249952578e+02 2.324329242e+02 2.323769425e+02 6.226775899e+01 1.570107716e+02 2.198577011e+02 9.064586920e+01 1.364949209e+02 1.00 2.186782970e+02 1.547697499e+02 2.110360008e+02 2.186242371e+02 2.185701772e+02 5.799858363e+01 1.462598281e+02 2.064545649e+02 8.386929070e+01 1.272792144e+02 1.02 2.056094987e+02 1.439843137e+02 1.978583405e+02 2.055573081e+02 2.055051176e+02 5.398705867e+01 1.361743944e+02 1.937886322e+02 7.754480926e+01 1.186287304e+02 1.04 1.932448916e+02 1.338646222e+02 1.854210823e+02 1.931945187e+02 1.931441457e+02 5.021791584e+01 1.267151901e+02 1.818216515e+02 7.164343818e+01 1.105100495e+02 1.06 1.815486946e+02 1.243722898e+02 1.736851126e+02 1.815000883e+02 1.814514820e+02 4.667682973e+01 1.178451953e+02 1.705172826e+02 6.613802977e+01 1.028917046e+02 1.08 1.704868770e+02 1.154710434e+02 1.626132969e+02 1.704399872e+02 1.703930975e+02 4.335035524e+01 1.095295218e+02 1.598410037e+02 6.100315843e+01 9.574406754e+01 1.10 1.600270753e+02 1.071266107e+02 1.521703832e+02 1.599818527e+02 1.599366302e+02 4.022586942e+01 1.017352929e+02 1.497600229e+02 5.621501131e+01 8.903924159e+01 1.12 1.501385136e+02 9.930661379e+01 1.423229099e+02 1.500949098e+02 1.500513060e+02 3.729151749e+01 9.443152902e+01 1.402431936e+02 5.175128586e+01 8.275096052e+01 1.14 1.407919280e+02 9.198046835e+01 1.330391181e+02 1.407498953e+02 1.407078627e+02 3.453616266e+01 8.758904006e+01 1.312609344e+02 4.759109398e+01 7.685449348e+01 1.16 1.319594940e+02 8.511928790e+01 1.242888679e+02 1.319189859e+02 1.318784777e+02 3.194933954e+01 8.118032380e+01 1.227851526e+02 4.371487225e+01 7.132655546e+01 1.18 1.236147581e+02 7.869579311e+01 1.160435589e+02 1.235757286e+02 1.235366992e+02 2.952121077e+01 7.517946989e+01 1.147891714e+02 4.010429794e+01 6.614522298e+01 1.20 1.157325717e+02 7.268422577e+01 1.082760539e+02 1.156949761e+02 1.156573805e+02 2.724252667e+01 6.956206929e+01 1.072476603e+02 3.674221030e+01 6.128985467e+01 1.22 1.082890288e+02 6.706026721e+01 1.009606074e+02 1.082528232e+02 1.082166175e+02 2.510458776e+01 6.430512880e+01 1.001365695e+02 3.361253694e+01 5.674101654e+01 1.24 1.012614065e+02 6.180096088e+01 9.407279627e+01 1.012265477e+02 1.011916890e+02 2.309920983e+01 5.938699038e+01 9.343306704e+01 3.070022484e+01 5.248041156e+01 1.26 9.462810766e+01 5.688463910e+01 8.758945433e+01 9.459455377e+01 9.456099987e+01 2.121869139e+01 5.478725503e+01 8.711547852e+01 2.799117581e+01 4.849081340e+01 1.28 8.836860745e+01 5.229085343e+01 8.148861027e+01 8.833631729e+01 8.830402713e+01 1.945578343e+01 5.048671092e+01 8.116323064e+01 2.547218603e+01 4.475600403e+01 1.30 8.246340121e+01 4.800030883e+01 7.574942805e+01 8.243233460e+01 8.240126799e+01 1.780366117e+01 4.646726560e+01 7.555679677e+01 2.313088947e+01 4.126071491e+01 1.32 7.689395547e+01 4.399480117e+01 7.035215051e+01 7.686407317e+01 7.683419087e+01 1.625589773e+01 4.271188205e+01 7.027764541e+01 2.095570482e+01 3.799057172e+01 1.34 7.164266111e+01 4.025715804e+01 6.527804553e+01 7.161392481e+01 7.158518850e+01 1.480643960e+01 3.920451824e+01 6.530819104e+01 1.893578593e+01 3.493204221e+01 1.36 6.669278868e+01 3.677118267e+01 6.050935490e+01 6.666516100e+01 6.663753332e+01 1.344958376e+01 3.593007027e+01 6.063174741e+01 1.706097533e+01 3.207238714e+01 1.38 6.202844589e+01 3.352160074e+01 5.602924558e+01 6.200189038e+01 6.197533487e+01 1.217995628e+01 3.287431857e+01 5.623248303e+01 1.532176064e+01 2.939961412e+01 1.40 5.763453704e+01 3.049401008e+01 5.182176333e+01 5.760901817e+01 5.758349930e+01 1.099249239e+01 3.002387719e+01 5.209537884e+01 1.370923391e+01 2.690243407e+01 1.42 5.349672441e+01 2.767483293e+01 4.787178864e+01 5.347220756e+01 5.344769071e+01 9.882417786e+00 2.736614604e+01 4.820618790e+01 1.221505337e+01 2.457022026e+01 1.44 4.960139152e+01 2.505127076e+01 4.416499472e+01 4.957784297e+01 4.955429442e+01 8.845231271e+00 2.488926566e+01 4.455139708e+01 1.083140771e+01 2.239296978e+01 1.46 4.593560805e+01 2.261126150e+01 4.068780760e+01 4.591299498e+01 4.589038191e+01 7.876688410e+00 2.258207475e+01 4.111819054e+01 9.550982626e+00 2.036126717e+01 1.48 4.248709648e+01 2.034343900e+01 3.742736816e+01 4.246538695e+01 4.244367741e+01 6.972786311e+00 2.043406999e+01 3.789441504e+01 8.366929424e+00 1.846625022e+01 1.50 3.924420027e+01 1.823709467e+01 3.437149596e+01 3.922336319e+01 3.920252612e+01 6.129749354e+00 1.843536811e+01 3.486854689e+01 7.272835659e+00 1.669957778e+01 1.52 3.619585357e+01 1.628214111e+01 3.150865491e+01 3.617585875e+01 3.615586392e+01 5.344015845e+00 1.657667026e+01 3.202966053e+01 6.262697628e+00 1.505339942e+01 1.54 3.333155241e+01 1.446907776e+01 2.882792058e+01 3.331237046e+01 3.329318852e+01 4.612225504e+00 1.484922821e+01 2.936739864e+01 5.330894596e+00 1.352032686e+01 1.56 3.064132720e+01 1.278895829e+01 2.631894912e+01 3.062292959e+01 3.060453199e+01 3.931207754e+00 1.324481267e+01 2.687194370e+01 4.472164655e+00 1.209340708e+01 1.58 2.811571655e+01 1.123335983e+01 2.397194770e+01 2.809807557e+01 2.808043459e+01 3.297970724e+00 1.175568324e+01 2.453399089e+01 3.681582109e+00 1.076609697e+01 1.60 2.574574238e+01 9.794353773e+00 2.177764642e+01 2.572883111e+01 2.571191983e+01 2.709690955e+00 1.037456018e+01 2.234472241e+01 2.954536282e+00 9.532239470e+00 1.62 2.352288616e+01 8.464478158e+00 1.972727157e+01 2.350667848e+01 2.349047079e+01 2.163703728e+00 9.094597739e+00 2.029578298e+01 2.286711674e+00 8.386041132e+00 1.64 2.143906637e+01 7.236711579e+00 1.781252029e+01 2.142353692e+01 2.140800747e+01 1.657493998e+00 7.909359037e+00 1.837925653e+01 1.674069367e+00 7.322050923e+00 1.66 1.948661691e+01 6.104448460e+00 1.602553636e+01 1.947174110e+01 1.945686530e+01 1.188687870e+00 6.812792332e+00 1.658764409e+01 1.112829596e+00 6.335140312e+00 1.68 1.765826666e+01 5.061475674e+00 1.435888729e+01 1.764402066e+01 1.762977466e+01 7.550445988e-01 5.799208681e+00 1.491384272e+01 5.994554267e-01 5.420484493e+00 1.70 1.594711998e+01 4.101950432e+00 1.280554249e+01 1.593348067e+01 1.591984135e+01 3.544490651e-01 4.863260865e+00 1.335112548e+01 1.306374549e-01 4.573544704e+00 1.72 1.434663811e+01 3.220379367e+00 1.135885258e+01 1.433358308e+01 1.432052806e+01 -1.509529117e-02 3.999923511e+00 1.189312238e+01 -2.967205245e-01 3.790051577e+00 1.74 1.285062153e+01 2.411598752e+00 1.001252964e+01 1.283812909e+01 1.282563664e+01 -3.554731189e-01 3.204474361e+00 1.053380228e+01 -6.855149471e-01 3.065989460e+00 1.76 1.145319311e+01 1.670755798e+00 8.760628546e+00 1.144124223e+01 1.142929134e+01 -6.684634140e-01 2.472476604e+00 9.267455678e+00 -1.038455070e+00 2.397581632e+00 1.78 1.014878208e+01 9.932909634e-01 7.597529160e+00 1.013735241e+01 1.012592274e+01 -9.557454074e-01 1.799762222e+00 8.088678327e+00 -1.358074766e+00 1.781276394e+00 1.80 8.932108829e+00 3.749212328e-01 6.517919446e+00 8.921180665e+00 8.910252502e+00 -1.218904108e+00 1.182416289e+00 6.992355683e+00 -1.646743581e+00 1.213733962e+00 1.82 7.798170341e+00 -1.883756822e-01 5.516779430e+00 7.787724620e+00 7.777278899e+00 -1.459435522e+00 6.167621736e-01 5.973648111e+00 -1.906677089e+00 6.918141190e-01 1.84 6.742226427e+00 -7.003762887e-01 4.589365952e+00 6.732244704e+00 6.722262980e+00 -1.678751571e+00 9.934758666e-02 5.027976821e+00 -2.139946607e+00 2.125645872e-01 1.86 5.759786564e+00 -1.164625430e+00 3.731198193e+00 5.750250997e+00 5.740715431e+00 -1.878184733e+00 -3.730685695e-01 4.151010503e+00 -2.348488292e+00 -2.267899293e-01 1.88 4.846597384e+00 -1.584449630e+00 2.938043930e+00 4.837490724e+00 4.828384064e+00 -2.058992409e+00 -8.035285981e-01 3.338652619e+00 -2.534111676e+00 -6.288580648e-01 1.90 3.998630782e+00 -1.962969700e+00 2.205906476e+00 3.989936352e+00 3.981241923e+00 -2.222361044e+00 -1.194887691e+00 2.587029336e+00 -2.698507660e+00 -9.960915132e-01 1.92 3.212072592e+00 -2.303112646e+00 1.531012294e+00 3.203774276e+00 3.195475961e+00 -2.369410020e+00 -1.549824937e+00 1.892478047e+00 -2.843256006e+00 -1.330794184e+00 1.94 2.483311814e+00 -2.607622923e+00 9.097992257e-01 2.475394041e+00 2.467476267e+00 -2.501195321e+00 -1.870853702e+00 1.251536472e+00 -2.969832364e+00 -1.635130830e+00 1.96 1.808930360e+00 -2.879073066e+00 3.389053173e-01 1.801378087e+00 1.793825813e+00 -2.618712996e+00 -2.160331409e+00 6.609322950e-01 -3.079614859e+00 -1.911135179e+00 1.98 1.185693305e+00 -3.119873722e+00 -1.848417835e-01 1.178492005e+00 1.171290705e+00 -2.722902433e+00 -2.420468753e+00 1.175733209e-01 -3.173890264e+00 -2.160717585e+00 2.00 6.105396104e-01 -3.332283130e+00 -6.644348937e-01 6.036752596e-01 5.968109087e-01 -2.814649445e+00 -2.653338390e+00 -3.814618766e-01 -3.253859783e+00 -2.385672245e+00 2.02 8.057330979e-02 -3.518416073e+00 -1.102696843e+00 7.403237000e-02 6.749143021e-02 -2.894789184e+00 -2.860883112e+00 -8.389328373e-01 -3.320644482e+00 -2.587683994e+00 2.04 -4.069448909e-01 -3.680252320e+00 -1.502289545e+00 -4.131754840e-01 -4.194060772e-01 -2.964108908e+00 -3.044923566e+00 -1.257445656e+00 -3.375290372e+00 -2.768334705e+00 2.06 -8.546055923e-01 -3.819644612e+00 -1.865722599e+00 -8.605384434e-01 -8.664712944e-01 -3.023354421e+00 -3.207165515e+00 -1.639460999e+00 -3.418773176e+00 -2.929109323e+00 2.08 -1.264858291e+00 -3.938326179e+00 -2.195361447e+00 -1.270505558e+00 -1.276152826e+00 -3.073231373e+00 -3.349206683e+00 -1.987301715e+00 -3.452002802e+00 -3.071401548e+00 2.10 -1.640018596e+00 -4.037917851e+00 -2.493435123e+00 -1.645392004e+00 -1.650765412e+00 -3.114372994e+00 -3.472543201e+00 -2.303160072e+00 -3.475827535e+00 -3.196519187e+00 2.12 -1.982275089e+00 -4.119934759e+00 -2.762043594e+00 -1.987385942e+00 -1.992496795e+00 -3.147414601e+00 -3.578575687e+00 -2.589104615e+00 -3.491037977e+00 -3.305689197e+00 2.14 -2.293695850e+00 -4.185792660e+00 -3.003164725e+00 -2.298555045e+00 -2.303414240e+00 -3.172940272e+00 -3.668614959e+00 -2.847086696e+00 -3.498370659e+00 -3.400062441e+00 2.16 -2.576234666e+00 -4.236813904e+00 -3.218660896e+00 -2.580852704e+00 -2.585470742e+00 -3.191499830e+00 -3.743887435e+00 -3.078946658e+00 -3.498511611e+00 -3.480718162e+00 2.18 -2.831736922e+00 -4.274233060e+00 -3.410285259e+00 -2.836123921e+00 -2.840510920e+00 -3.203610706e+00 -3.805540201e+00 -3.286419718e+00 -3.492099527e+00 -3.548668204e+00 2.20 -3.061945207e+00 -4.299202223e+00 -3.579687685e+00 -3.066110914e+00 -3.070276620e+00 -3.209759702e+00 -3.854645795e+00 -3.471141544e+00 -3.479728811e+00 -3.604860981e+00 2.22 -3.268504645e+00 -4.312796022e+00 -3.728420394e+00 -3.272458444e+00 -3.276412244e+00 -3.210404657e+00 -3.892206710e+00 -3.634653553e+00 -3.461952425e+00 -3.650185227e+00 2.24 -3.452967954e+00 -4.316016336e+00 -3.857943301e+00 -3.456718885e+00 -3.460469816e+00 -3.205976029e+00 -3.919159631e+00 -3.778407939e+00 -3.439284562e+00 -3.685473521e+00 2.26 -3.616800267e+00 -4.309796741e+00 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