# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Purja-Pun-G-P--Au # implementation = 2017--Purja-Pun-G-P--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 9.399105517e+05 nan 0.78 nan nan nan nan nan nan nan nan 6.951451483e+05 nan 0.80 nan nan nan nan nan nan nan nan 5.180688361e+05 nan 0.82 nan nan nan nan nan 4.691408723e+05 nan nan 3.889194792e+05 nan 0.84 nan nan nan nan nan 3.546262826e+05 nan nan 2.939958500e+05 nan 0.86 nan nan nan nan nan 2.698389781e+05 nan nan 2.237131978e+05 nan 0.88 nan nan nan nan nan 2.066205173e+05 nan nan 1.713090486e+05 nan 0.90 nan nan nan nan nan 1.591677586e+05 nan nan 1.319732204e+05 nan 0.92 nan nan nan 3.702813357e+05 3.702883348e+05 1.233207502e+05 nan nan 1.022575293e+05 1.899145829e+05 0.94 nan 8.868868592e+04 nan 2.884680241e+05 2.884734270e+05 9.607515368e+04 1.288191202e+05 nan 7.967165920e+04 1.479599070e+05 0.96 nan 6.947238582e+04 nan 2.259215425e+05 2.259256967e+05 7.524562428e+04 1.008971162e+05 nan 6.240418295e+04 1.158848392e+05 0.98 nan 5.469795290e+04 nan 1.778357180e+05 1.778389413e+05 5.923166463e+04 7.943003138e+04 nan 4.912845881e+04 9.122483270e+04 1.00 nan 4.327723337e+04 nan 1.406678692e+05 1.406704374e+05 4.685346780e+04 6.283643962e+04 nan 3.886653078e+04 7.216330666e+04 1.02 nan 3.440309719e+04 nan 1.117902624e+05 1.117923776e+05 3.723593469e+04 4.994334634e+04 nan 3.089297968e+04 5.735293372e+04 1.04 nan 2.747326843e+04 nan 8.924208040e+04 8.924385511e+04 2.972612337e+04 3.987550970e+04 7.163154570e+04 2.466650781e+04 4.578839302e+04 1.06 7.154999055e+04 2.203574012e+04 5.409697232e+04 7.155171789e+04 7.155318961e+04 2.383403967e+04 3.197612539e+04 5.743522107e+04 1.978090403e+04 3.671518031e+04 1.08 5.760723297e+04 1.774940619e+04 4.355852043e+04 5.760861704e+04 5.760978473e+04 1.918989333e+04 2.574958622e+04 4.624600549e+04 1.592965660e+04 2.956382056e+04 1.10 4.656931129e+04 1.435547062e+04 3.521545880e+04 4.657022434e+04 4.657109080e+04 1.551309011e+04 2.081990685e+04 3.738770518e+04 1.288024349e+04 2.390214541e+04 1.12 3.779358045e+04 1.165656035e+04 2.858211645e+04 3.779403157e+04 3.779463360e+04 1.258960403e+04 1.690032132e+04 3.034461590e+04 1.045535501e+04 1.940051658e+04 1.14 3.078748331e+04 9.501399908e+03 2.328623836e+04 3.078762731e+04 3.078803644e+04 1.025538075e+04 1.377097796e+04 2.472152675e+04 8.519108430e+03 1.580631546e+04 1.16 2.517175269e+04 7.773503556e+03 1.904116303e+04 2.517181287e+04 2.517211795e+04 8.384092959e+03 1.126251440e+04 2.021415638e+04 6.966869698e+03 1.292506103e+04 1.18 2.065305617e+04 6.382772114e+03 1.562516641e+04 2.065322483e+04 2.065350952e+04 6.878057139e+03 9.243881093e+03 1.658716768e+04 5.717690796e+03 1.060635665e+04 1.20 1.700352889e+04 5.259203593e+03 1.286600887e+04 1.700390332e+04 1.700422352e+04 5.661430858e+03 7.613252886e+03 1.365773622e+04 4.708664279e+03 8.733390988e+03 1.22 1.404539168e+04 4.348170079e+03 1.062934044e+04 1.404595908e+04 1.404633095e+04 4.675083489e+03 6.291194265e+03 1.128321099e+04 3.890683011e+03 7.215037316e+03 1.24 1.163935474e+04 3.606857792e+03 8.809932485e+03 1.164001258e+04 1.164041556e+04 3.872711211e+03 5.215497460e+03 9.351805528e+03 3.225243174e+03 5.979890079e+03 1.26 9.675814926e+03 3.001569280e+03 7.325002783e+03 9.676426762e+03 9.676817210e+03 3.217878487e+03 4.337255474e+03 7.775545215e+03 2.682028297e+03 4.971761884e+03 1.28 8.068176108e+03 2.505681562e+03 6.109145779e+03 8.068624887e+03 8.068952290e+03 2.681769636e+03 3.617865752e+03 6.484914901e+03 2.237079733e+03 4.146258211e+03 1.30 6.747752297e+03 2.098082893e+03 5.110473895e+03 6.747968881e+03 6.748189880e+03 2.241492126e+03 3.026736667e+03 5.424774099e+03 1.871401413e+03 3.468160044e+03 1.32 5.659859868e+03 1.761978686e+03 4.287654579e+03 5.659831754e+03 5.659922837e+03 1.878790670e+03 2.539528055e+03 4.551223527e+03 1.569887204e+03 2.909417546e+03 1.34 4.760815562e+03 1.483965399e+03 3.607641843e+03 4.760580625e+03 4.760544473e+03 1.579065717e+03 2.136794436e+03 3.829194926e+03 1.320488927e+03 2.447606980e+03 1.36 4.015611481e+03 1.253303291e+03 3.043936939e+03 4.015245212e+03 4.015109069e+03 1.330612821e+03 1.802933786e+03 3.230591880e+03 1.113565893e+03 2.064743640e+03 1.38 3.396106883e+03 1.061357398e+03 2.575242348e+03 3.395705948e+03 3.395514440e+03 1.124028972e+03 1.525377535e+03 2.732841853e+03 9.413748011e+02 1.746366820e+03 1.40 2.879619227e+03 9.011621290e+02 2.184400208e+03 2.879281878e+03 2.879087027e+03 9.517476930e+02 1.293967071e+03 2.317762929e+03 7.976745049e+02 1.480828884e+03 1.42 2.447816906e+03 7.670788742e+02 1.857546306e+03 2.447623801e+03 2.447474779e+03 8.076665303e+02 1.100469819e+03 1.970667960e+03 6.774218436e+02 1.258731546e+03 1.44 2.085840502e+03 6.545309571e+02 1.583443696e+03 2.085842569e+03 2.085777434e+03 6.868478803e+02 9.382029598e+02 1.679654643e+03 5.765233992e+02 1.072470813e+03 1.46 1.781615023e+03 5.597981843e+02 1.352956928e+03 1.781824331e+03 1.781863924e+03 5.852793999e+02 8.017363161e+02 1.435046936e+03 4.916453753e+02 9.158704609e+02 1.48 1.525301237e+03 4.798504251e+02 1.158643699e+03 1.525687166e+03 1.525832457e+03 4.996893918e+02 6.866510639e+02 1.228950166e+03 4.200670114e+02 7.838878667e+02 1.50 1.308854568e+03 4.122079902e+02 9.944261580e+02 1.309349154e+03 1.309582558e+03 4.273999725e+02 5.893432856e+02 1.054897141e+03 3.595618463e+02 6.723853461e+02 1.52 1.125666497e+03 3.548319707e+02 8.553248812e+02 1.126182170e+03 1.126472697e+03 3.662096704e+02 5.068647455e+02 9.075685559e+02 3.083033725e+02 5.779497218e+02 1.54 9.702849709e+02 3.060442946e+02 7.372496852e+02 9.707357097e+02 9.710458564e+02 3.143034403e+02 4.367917005e+02 7.825734212e+02 2.647892933e+02 4.977593141e+02 1.56 8.381958193e+02 2.644662760e+02 6.368280328e+02 8.385150340e+02 8.388071934e+02 2.701807264e+02 3.771233427e+02 6.762781408e+02 2.277781993e+02 4.294844220e+02 1.58 7.256529582e+02 2.289564338e+02 5.512645601e+02 7.258024638e+02 7.260428452e+02 2.325975079e+02 3.261983800e+02 5.856709516e+02 1.962393130e+02 3.711997897e+02 1.60 6.295410623e+02 1.985622520e+02 4.782287282e+02 6.295131095e+02 6.296747629e+02 2.005193904e+02 2.826289678e+02 5.082502034e+02 1.693141681e+02 3.213148737e+02 1.62 5.472635004e+02 1.724856227e+02 4.157654254e+02 5.470784162e+02 5.471435204e+02 1.730836229e+02 2.452547936e+02 4.419347929e+02 1.462861111e+02 2.785170930e+02 1.64 4.766552965e+02 1.500566323e+02 3.622252902e+02 4.763538496e+02 4.763148324e+02 1.495681015e+02 2.131080848e+02 3.849925057e+02 1.265556105e+02 2.417231001e+02 1.66 4.159119489e+02 1.307139302e+02 3.162148693e+02 4.155460424e+02 4.154060922e+02 1.293672398e+02 1.853840515e+02 3.359806141e+02 1.096195072e+02 2.100335755e+02 1.68 3.635305010e+02 1.139887070e+02 2.765612744e+02 3.631530082e+02 3.629257746e+02 1.119734586e+02 1.614146779e+02 2.936962322e+02 9.505399396e+01 1.826972346e+02 1.70 3.182599444e+02 9.948901780e+01 2.422823683e+02 3.179150742e+02 3.176232107e+02 9.696096300e+01 1.406465556e+02 2.571366601e+02 8.250158640e+01 1.590845686e+02 1.72 2.790542001e+02 8.688686025e+01 2.125576362e+02 2.787731078e+02 2.784461185e+02 8.397279596e+01 1.226206713e+02 2.254637497e+02 7.166044792e+01 1.386650520e+02 1.74 2.450361146e+02 7.590792918e+01 1.867058054e+02 2.448366731e+02 2.445079673e+02 7.271076701e+01 1.069545059e+02 1.979704495e+02 6.227508574e+01 1.209889291e+02 1.76 2.154678473e+02 6.632251662e+01 1.641644371e+02 2.153544614e+02 2.150564660e+02 6.292649564e+01 9.332750161e+01 1.740577895e+02 5.412918709e+01 1.056736661e+02 1.78 1.897237084e+02 5.793733739e+01 1.444695926e+02 1.896894890e+02 1.894496889e+02 5.441328019e+01 8.146895100e+01 1.532159073e+02 4.704010035e+01 9.239256660e+01 1.80 1.672690424e+02 5.058880303e+01 1.272349843e+02 1.673003842e+02 1.671388688e+02 4.699773805e+01 7.114708004e+01 1.350099733e+02 4.085398612e+01 8.086508780e+01 1.82 1.476449444e+02 4.413814742e+01 1.121331468e+02 1.477257242e+02 1.476537669e+02 4.053153090e+01 6.216111038e+01 1.190687973e+02 3.544101461e+01 7.084946029e+01 1.84 1.304570505e+02 3.846719279e+01 9.888297613e+01 1.305718402e+02 1.305916777e+02 3.488822191e+01 5.433611831e+01 1.050757512e+02 3.069144768e+01 6.213699079e+01 1.86 1.153664002e+02 3.347509489e+01 8.724159776e+01 1.155028521e+02 1.156086303e+02 2.996153550e+01 4.751904210e+01 9.276189021e+01 2.651280610e+01 5.454689344e+01 1.88 1.020820343e+02 2.907624006e+01 7.699821105e+01 1.022323673e+02 1.024118701e+02 2.566300595e+01 4.157556562e+01 8.190038675e+01 2.282749719e+01 4.792173633e+01 1.90 9.035640542e+01 2.519836992e+01 6.796893016e+01 9.051731196e+01 9.075392052e+01 2.191805254e+01 3.638775514e+01 7.230172905e+01 1.957042679e+01 4.212474720e+01 1.92 7.998149868e+01 2.178045147e+01 5.999328589e+01 8.015243430e+01 8.042705889e+01 1.866154711e+01 3.185208646e+01 6.380862717e+01 1.668606869e+01 3.703771598e+01 1.94 7.078447683e+01 1.877041529e+01 5.293193074e+01 7.096512916e+01 7.125801187e+01 1.583380938e+01 2.787780113e+01 5.629017013e+01 1.412687424e+01 3.255894001e+01 1.96 6.262186993e+01 1.612303133e+01 4.666495455e+01 6.281054081e+01 6.310288785e+01 1.337903656e+01 2.438588869e+01 4.963572657e+01 1.185271448e+01 2.860065066e+01 1.98 5.537419985e+01 1.379814310e+01 4.109052634e+01 5.556686284e+01 5.584199843e+01 1.124621276e+01 2.130834017e+01 4.374993297e+01 9.830568499e+00 2.508736713e+01 2.00 4.894110269e+01 1.175904532e+01 3.612354377e+01 4.913074416e+01 4.937454328e+01 9.390410913e+00 1.858688955e+01 3.854862857e+01 8.034392307e+00 2.195496403e+01 2.02 4.323671586e+01 9.971277499e+00 3.169401388e+01 4.341346203e+01 4.361459059e+01 7.773225831e+00 1.617189177e+01 3.395599301e+01 6.444503801e+00 1.914985194e+01 2.04 3.818560324e+01 8.402320408e+00 2.774487137e+01 3.833761387e+01 3.848768844e+01 6.362321287e+00 1.402152317e+01 2.990274347e+01 5.046046939e+00 1.662804681e+01 2.06 3.371867342e+01 7.021624377e+00 2.422855287e+01 3.383397765e+01 3.392776821e+01 5.130460963e+00 1.210074119e+01 2.632467212e+01 3.825871465e+00 1.435346385e+01 2.08 2.977089480e+01 5.800755116e+00 2.110398843e+01 2.983948729e+01 2.987503052e+01 4.054612446e+00 1.038008612e+01 2.316239216e+01 2.769288112e+00 1.229651882e+01 2.10 2.628098272e+01 4.714059019e+00 1.833458952e+01 2.629642299e+01 2.627489397e+01 3.115118125e+00 8.834659714e+00 2.036171358e+01 1.859381803e+00 1.043319595e+01 2.12 2.319176425e+01 3.739200110e+00 1.588670420e+01 2.315208539e+01 2.307746788e+01 2.294932853e+00 7.442875536e+00 1.787401809e+01 1.078453333e+00 8.743427974e+00 2.14 2.045078672e+01 2.857416868e+00 1.372864178e+01 2.035845873e+01 2.023708245e+01 1.579079559e+00 6.185671137e+00 1.565647323e+01 4.096583424e-01 7.209983872e+00 2.16 1.801086098e+01 2.053621892e+00 1.183022060e+01 1.787212266e+01 1.771213841e+01 9.543005874e-01 5.046053009e+00 1.367202763e+01 -1.620966218e-01 5.818357175e+00 2.18 1.583027099e+01 1.316257308e+00 1.016234303e+01 1.565427945e+01 1.546517078e+01 4.088495040e-01 4.008855521e+00 1.188913886e+01 -6.498854371e-01 4.556862342e+00 2.20 1.387276418e+01 6.371746510e-01 8.696977418e+00 1.367068949e+01 1.346281576e+01 -6.759405120e-02 3.060886820e+00 1.028138261e+01 -1.065094927e+00 3.417034647e+00 2.22 1.210745348e+01 1.165287093e-02 7.407679392e+00 1.189155220e+01 1.167565647e+01 -4.839966304e-01 2.191268053e+00 8.827026911e+00 -1.417897709e+00 2.393890455e+00 2.24 1.050857720e+01 -5.618114724e-01 6.270018535e+00 1.029130146e+01 1.007797692e+01 -8.480824080e-01 1.391889266e+00 7.508310921e+00 -1.717405526e+00 1.485273759e+00 2.26 9.055161414e+00 -1.082217138e+00 5.261848505e+00 8.848316318e+00 8.647445923e+00 -1.166477726e+00 6.578190132e-01 6.310733341e+00 -1.971653079e+00 6.895206332e-01 2.28 7.730613548e+00 -1.547432357e+00 4.363597001e+00 7.544498797e+00 7.364704907e+00 -1.444879953e+00 -1.241492754e-02 5.222424800e+00 -2.187579299e+00 2.236693686e-03 2.30 6.522242098e+00 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