# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Alvi-S-M-A-A-Faiyad-A-Munshi-M-A-M-et-al--Au # implementation = 2022--Alvi-S-M-A-A--Au--LAMMPS--ipr1 # composition = Au # 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 nan nan nan nan nan 0.78 nan nan nan nan nan 2.987602492e+03 nan nan nan nan 0.80 nan nan nan nan nan 2.710305242e+03 nan nan nan nan 0.82 nan nan nan nan nan 2.462090849e+03 nan nan 2.677536601e+03 nan 0.84 nan nan nan nan nan 2.239538978e+03 nan nan 2.430894404e+03 nan 0.86 nan nan nan nan nan 2.039677801e+03 nan nan 2.209916344e+03 nan 0.88 nan nan nan nan nan 1.859918497e+03 nan nan 2.011609627e+03 nan 0.90 nan 3.423357823e+03 nan nan nan 1.698000406e+03 nan nan 1.833368576e+03 2.588530883e+03 0.92 nan 3.123257117e+03 nan nan nan 1.551944940e+03 2.235391293e+03 nan 1.672919436e+03 2.367793492e+03 0.94 nan 2.852948560e+03 nan nan nan 1.420016602e+03 2.045699701e+03 nan 1.528273780e+03 2.168311772e+03 0.96 nan 2.609106138e+03 nan nan nan 1.300690007e+03 1.874163384e+03 nan 1.397689148e+03 1.987795102e+03 0.98 nan 2.388814885e+03 2.743106320e+03 nan nan 1.192621846e+03 1.718837931e+03 nan 1.279635628e+03 1.824226072e+03 1.00 nan 2.189515306e+03 2.521273996e+03 nan 3.469755220e+03 1.094626944e+03 1.578009111e+03 3.195411936e+03 1.172767395e+03 1.675824573e+03 1.02 3.195490722e+03 2.008955998e+03 2.319730561e+03 3.195499596e+03 3.195508470e+03 1.005657823e+03 1.450162970e+03 2.941029892e+03 1.075898450e+03 1.541017131e+03 1.04 2.945827388e+03 1.845153126e+03 2.136392782e+03 2.945836271e+03 2.945845154e+03 9.247871426e+02 1.333960176e+03 2.709591481e+03 9.879818250e+02 1.418410566e+03 1.06 2.718269278e+03 1.696355689e+03 1.969414042e+03 2.718278169e+03 2.718287060e+03 8.511925956e+02 1.228213950e+03 2.498769297e+03 9.080917448e+02 1.306769335e+03 1.08 2.510614705e+03 1.561015672e+03 1.817154929e+03 2.510623604e+03 2.510632502e+03 7.841439033e+02 1.131871073e+03 2.306497223e+03 8.354082930e+02 1.204996019e+03 1.10 2.320904697e+03 1.437762352e+03 1.678157778e+03 2.320913603e+03 2.320922508e+03 7.229915492e+02 1.043995447e+03 2.130938321e+03 7.692041760e+02 1.112114421e+03 1.12 2.147393716e+03 1.325380111e+03 1.551124636e+03 2.147402628e+03 2.147411540e+03 6.671570253e+02 9.637538712e+02 1.970457047e+03 7.088332866e+02 1.027254932e+03 1.14 1.988524254e+03 1.222789268e+03 1.434898155e+03 1.988533171e+03 1.988542089e+03 6.161243695e+02 8.904037046e+02 1.823595138e+03 6.537208114e+02 9.496418339e+02 1.16 1.842904679e+03 1.129029455e+03 1.328444935e+03 1.842913602e+03 1.842922524e+03 5.694327858e+02 8.232821217e+02 1.689050615e+03 6.033546304e+02 8.785822280e+02 1.18 1.709289948e+03 1.043245203e+03 1.230841042e+03 1.709298874e+03 1.709307801e+03 5.266702196e+02 7.617967597e+02 1.565659502e+03 5.572778517e+02 8.134563946e+02 1.20 1.586564749e+03 9.646734027e+02 1.141259347e+03 1.586573679e+03 1.586582609e+03 4.874677451e+02 7.054175547e+02 1.452379856e+03 5.150823062e+02 7.537093713e+02 1.22 1.473728733e+03 8.926323811e+02 1.058958448e+03 1.473737666e+03 1.473746598e+03 4.514946447e+02 6.536658650e+02 1.348277802e+03 4.764028679e+02 6.988435703e+02 1.24 1.369883585e+03 8.265109821e+02 9.832729782e+02 1.369892519e+03 1.369901454e+03 4.184541056e+02 6.060269089e+02 1.252515293e+03 4.408555560e+02 6.484123196e+02 1.26 1.274221658e+03 7.642109267e+02 9.136050876e+02 1.274230594e+03 1.274239530e+03 3.880794346e+02 5.621251610e+02 1.164339377e+03 4.069759050e+02 6.020141843e+02 1.28 1.186015976e+03 7.044104273e+02 8.494169585e+02 1.186024912e+03 1.186033848e+03 3.601307290e+02 5.216612194e+02 1.083072750e+03 3.746151335e+02 5.592879699e+02 1.30 1.104611434e+03 6.478194251e+02 7.902242246e+02 1.104620370e+03 1.104629305e+03 3.343919493e+02 4.843557324e+02 1.008105454e+03 3.441104542e+02 5.199083291e+02 1.32 1.029417032e+03 5.948365524e+02 7.355713074e+02 1.029425966e+03 1.029434901e+03 3.106683320e+02 4.499494293e+02 9.388875550e+02 3.156415319e+02 4.835818795e+02 1.34 9.598990111e+02 5.456360289e+02 6.845424276e+02 9.599079433e+02 9.599168756e+02 2.887841066e+02 4.182027154e+02 8.749226755e+02 2.892750391e+02 4.500437768e+02 1.36 8.955747937e+02 5.002243546e+02 6.367908693e+02 8.955837229e+02 8.955926522e+02 2.685804784e+02 3.888949358e+02 8.157622843e+02 2.649987376e+02 4.190546870e+02 1.38 8.360076029e+02 4.568806544e+02 5.922476445e+02 8.360165283e+02 8.360254537e+02 2.499138389e+02 3.618234242e+02 7.610006414e+02 2.427469747e+02 3.903981002e+02 1.40 7.808017014e+02 4.148978487e+02 5.507990975e+02 7.808106221e+02 7.808195427e+02 2.326541813e+02 3.368024303e+02 7.102703197e+02 2.224195965e+02 3.638779523e+02 1.42 7.295981637e+02 3.750453500e+02 5.123021796e+02 7.296070787e+02 7.296159938e+02 2.166836948e+02 3.136619861e+02 6.632382327e+02 2.038958371e+02 3.393165146e+02 1.44 6.820711128e+02 3.377852606e+02 4.765960863e+02 6.820800212e+02 6.820889297e+02 2.018955127e+02 2.921791334e+02 6.196021049e+02 1.870443755e+02 3.165525145e+02 1.46 6.379243793e+02 3.033591099e+02 4.435108994e+02 6.379332802e+02 6.379421812e+02 1.881926019e+02 2.715947569e+02 5.790873381e+02 1.717304984e+02 2.954394678e+02 1.48 5.968885218e+02 2.718497076e+02 4.128739062e+02 5.968974143e+02 5.969063068e+02 1.754867724e+02 2.518949588e+02 5.412814087e+02 1.578210767e+02 2.758441916e+02 1.50 5.587181690e+02 2.432282928e+02 3.845141341e+02 5.587270521e+02 5.587359351e+02 1.636977936e+02 2.332178239e+02 5.036322005e+02 1.451879100e+02 2.576454778e+02 1.52 5.231769471e+02 2.173886314e+02 3.582570541e+02 5.231858197e+02 5.231946923e+02 1.527483728e+02 2.156369414e+02 4.661407713e+02 1.337066845e+02 2.407265588e+02 1.54 4.875035891e+02 1.938573199e+02 3.322388653e+02 4.875124503e+02 4.875213115e+02 1.417195276e+02 1.983326565e+02 4.287420055e+02 1.226252746e+02 2.237081652e+02 1.56 4.503589361e+02 1.723072682e+02 3.055404436e+02 4.503677849e+02 4.503766336e+02 1.301662551e+02 1.809203784e+02 3.915954092e+02 1.115515705e+02 2.059220278e+02 1.58 4.130545914e+02 1.527260405e+02 2.790083411e+02 4.130634267e+02 4.130722619e+02 1.185270852e+02 1.638700448e+02 3.555502718e+02 1.007612111e+02 1.880252071e+02 1.60 3.765283075e+02 1.350484251e+02 2.532397267e+02 3.765371282e+02 3.765459489e+02 1.071158789e+02 1.475056551e+02 3.211830630e+02 9.044164280e+01 1.704877890e+02 1.62 3.414350933e+02 1.191753306e+02 2.286440558e+02 3.414438983e+02 3.414527033e+02 9.615219925e+01 1.320416469e+02 2.888638931e+02 8.071485657e+01 1.536384400e+02 1.64 3.082112668e+02 1.049869172e+02 2.054863900e+02 3.082200551e+02 3.082288433e+02 8.578266397e+01 1.176088822e+02 2.588063268e+02 7.165319511e+01 1.376964357e+02 1.66 2.771256039e+02 9.235232347e+01 1.839218789e+02 2.771343743e+02 2.771431447e+02 7.609799727e+01 1.042752452e+02 2.311067648e+02 6.329182699e+01 1.227972367e+02 1.68 2.483199771e+02 8.113674518e+01 1.640230618e+02 2.483287285e+02 2.483374799e+02 6.714657770e+01 9.206187996e+01 2.057754172e+02 5.563853197e+01 1.090128101e+02 1.70 2.218415712e+02 7.120648204e+01 1.458014287e+02 2.218503023e+02 2.218590335e+02 5.894517850e+01 8.095594601e+01 1.827605531e+02 4.868135086e+01 9.636773831e+01 1.72 1.976682752e+02 6.243242536e+01 1.292243423e+02 1.976769850e+02 1.976856948e+02 5.148743338e+01 7.092057164e+01 1.619673594e+02 4.239452320e+01 8.485191740e+01 1.74 1.757285760e+02 5.469235946e+01 1.142282325e+02 1.757372632e+02 1.757459505e+02 4.475046909e+01 6.190256269e+01 1.432724883e+02 3.674305950e+01 7.443050480e+01 1.76 1.559170591e+02 4.787237604e+01 1.007288224e+02 1.559257225e+02 1.559343860e+02 3.870007416e+01 5.383832878e+01 1.265351801e+02 3.168623506e+01 6.505167154e+01 1.78 1.381063720e+02 4.186762577e+01 8.862896975e+01 1.381150104e+02 1.381236488e+02 3.329468798e+01 4.665838500e+01 1.116056626e+02 2.718022578e+01 5.665258512e+01 1.80 1.221563698e+02 3.658258818e+01 7.782461789e+01 1.221649819e+02 1.221735940e+02 2.848845087e+01 4.029072758e+01 9.833140047e+01 2.318006919e+01 4.916398379e+01 1.82 1.079210216e+02 3.193099639e+01 6.820924754e+01 1.079296061e+02 1.079381906e+02 2.423350753e+01 3.466332208e+01 8.656165315e+01 1.964109721e+01 4.251363098e+01 1.84 9.525353658e+01 2.783552244e+01 5.967714361e+01 9.526209217e+01 9.527064776e+01 2.048171707e+01 2.970589327e+01 7.615070851e+01 1.651995493e+01 3.662887958e+01 1.86 8.401009118e+01 2.422730396e+01 5.212573449e+01 8.401861652e+01 8.402714187e+01 1.718589670e+01 2.535117216e+01 6.696008966e+01 1.377530025e+01 3.143853681e+01 1.88 7.405245663e+01 2.104537241e+01 4.545720596e+01 7.406095038e+01 7.406944412e+01 1.430069877e+01 2.153572153e+01 5.885996864e+01 1.136825690e+01 2.687417908e+01 1.90 6.524977238e+01 1.823602868e+01 3.957955564e+01 6.525823314e+01 6.526669390e+01 1.178320306e+01 1.820043928e+01 5.172997630e+01 9.262680664e+00 2.287103979e+01 1.92 5.747965960e+01 1.575219851e+01 3.440721805e+01 5.748808597e+01 5.749651234e+01 9.593289117e+00 1.529081711e+01 4.545955762e+01 7.425284602e+00 1.936856716e+01 1.94 5.062882951e+01 1.355279203e+01 2.986136379e+01 5.063722006e+01 5.064561062e+01 7.693840071e+00 1.275701610e+01 3.994799017e+01 5.825659860e+00 1.631072946e+01 1.96 4.459331440e+01 1.160208371e+01 2.586995803e+01 4.460166769e+01 4.461002098e+01 6.050820712e+00 1.055380890e+01 3.510415932e+01 4.436221357e+00 1.364613143e+01 1.98 3.927841555e+01 9.869123842e+00 2.236764080e+01 3.928673010e+01 3.929504465e+01 4.633261114e+00 8.640421221e+00 3.084616165e+01 3.232099779e+00 1.132798925e+01 2.00 3.459844838e+01 8.327181718e+00 1.929548189e+01 3.460672269e+01 3.461499699e+01 3.413172641e+00 6.980307454e+00 2.710079444e+01 2.190978875e+00 9.314003958e+00 2.02 3.047634687e+01 6.953124281e+00 1.660065130e+01 3.048457940e+01 3.049281194e+01 2.365417018e+00 5.540892253e+00 2.380297483e+01 1.292839206e+00 7.566164572e+00 2.04 2.684317112e+01 5.726828989e+00 1.423603342e+01 2.685136033e+01 2.685954954e+01 1.467543075e+00 4.293287273e+00 2.089512018e+01 5.197605010e-01 6.050502703e+00 2.06 2.363755881e+01 4.630816049e+00 1.215981158e+01 2.364570313e+01 2.365384744e+01 6.996047379e-01 3.211996756e+00 1.832651628e+01 -1.442227056e-01 4.736819068e+00 2.08 2.080514693e+01 3.649937355e+00 1.033503955e+01 2.081324474e+01 2.082134255e+01 4.396909421e-02 2.274621484e+00 1.605269133e+01 -7.132700475e-01 3.598395134e+00 2.10 1.829798365e+01 2.771092897e+00 8.729212679e+00 1.830603333e+01 1.831408301e+01 -5.148788476e-01 1.461568071e+00 1.403480850e+01 -1.199886457e+00 2.611699816e+00 2.12 1.607394909e+01 1.982974440e+00 7.313848966e+00 1.608194899e+01 1.608994888e+01 -9.905285023e-01 7.557698207e-01 1.223908691e+01 -1.615070825e+00 1.756100537e+00 2.14 1.409619359e+01 1.275835069e+00 6.064063385e+00 1.410414201e+01 1.411209043e+01 -1.394830206e+00 1.424218945e-01 1.063625658e+01 -1.968459997e+00 1.013583076e+00 2.16 1.233260215e+01 6.412831993e-01 4.958160127e+00 1.234049739e+01 1.234839262e+01 -1.738073043e+00 -3.912667338e-01 9.201051265e+00 -2.268466000e+00 3.684844378e-01 2.18 1.075529147e+01 7.209932064e-02 3.977288749e+00 1.076313178e+01 1.077097209e+01 -2.029151830e+00 -8.563028260e-01 7.911741302e+00 -2.522404903e+00 -1.927580037e-01 2.20 9.340140577e+00 -4.379607331e-01 3.105129603e+00 9.347924195e+00 9.355707813e+00 -2.275722918e+00 -1.262120104e+00 6.749706027e+00 -2.736617039e+00 -6.818405644e-01 2.22 8.066358153e+00 -8.944363040e-01 2.327603788e+00 8.074083283e+00 8.081808413e+00 -2.484347809e+00 -1.616771736e+00 5.699045755e+00 -2.916577898e+00 -1.108809032e+00 2.24 6.916086635e+00 -1.302301703e+00 1.632607769e+00 6.923751451e+00 6.931416268e+00 -2.660624516e+00 -1.927104549e+00 4.746231969e+00 -3.066999596e+00 -1.482256033e+00 2.26 5.874041585e+00 -1.666025472e+00 1.009771576e+00 5.881644233e+00 5.889246881e+00 -2.809307199e+00 -2.198916116e+00 3.879793401e+00 -3.191923386e+00 -1.809500817e+00 2.28 4.927186293e+00 -1.989622620e+00 4.502405795e-01 4.934724888e+00 4.942263484e+00 -2.934414082e+00 -2.437095239e+00 3.090036094e+00 -3.294803183e+00 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