# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = Pd # 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 1.300959198e+03 nan nan nan nan 0.74 nan nan nan nan nan 1.212073943e+03 nan nan nan nan 0.76 nan nan nan nan nan 1.129010766e+03 nan nan 1.321714456e+03 nan 0.78 nan nan nan nan nan 1.051400294e+03 nan nan 1.223418587e+03 nan 0.80 nan nan nan nan nan 9.788959802e+02 nan nan 1.132200400e+03 nan 0.82 nan nan nan nan nan 9.111727256e+02 nan nan 1.047560866e+03 nan 0.84 nan 1.876071520e+03 nan nan nan 8.479255799e+02 1.225285831e+03 nan 9.690356034e+02 1.296487483e+03 0.86 nan 1.730458455e+03 nan nan nan 7.888685221e+02 1.138983280e+03 nan 8.961924990e+02 1.206933115e+03 0.88 nan 1.595770723e+03 nan nan nan 7.337333124e+02 1.058499715e+03 nan 8.286294958e+02 1.123297707e+03 0.90 nan 1.471209086e+03 nan nan nan 6.822684123e+02 9.834551948e+02 nan 7.659725273e+02 1.045202628e+03 0.92 nan 1.356031540e+03 1.370209740e+03 nan nan 6.342379687e+02 9.134939403e+02 1.893865116e+03 7.078735933e+02 9.722928248e+02 0.94 1.884020075e+03 1.249549295e+03 1.274604497e+03 1.884047716e+03 1.884075357e+03 5.894208595e+02 8.482828354e+02 1.760901601e+03 6.540089674e+02 9.042353878e+02 0.96 1.754208372e+03 1.151123029e+03 1.185391036e+03 1.754235927e+03 1.754263482e+03 5.476097949e+02 7.875100141e+02 1.636914029e+03 6.040775250e+02 8.407182004e+02 0.98 1.632994086e+03 1.060159401e+03 1.102155267e+03 1.633021553e+03 1.633049020e+03 5.086104735e+02 7.308835359e+02 1.521314535e+03 5.577991868e+02 7.814486716e+02 1.00 1.519824948e+03 9.761078117e+02 1.024509243e+03 1.519852325e+03 1.519879703e+03 4.722407874e+02 6.781301423e+02 1.413552771e+03 5.149134673e+02 7.261525438e+02 1.02 1.414183250e+03 8.984573779e+02 9.520895392e+02 1.414210536e+03 1.414237823e+03 4.383300768e+02 6.289940893e+02 1.313113568e+03 4.751781225e+02 6.745727707e+02 1.04 1.315583733e+03 8.267341285e+02 8.845557455e+02 1.315610926e+03 1.315638119e+03 4.067184272e+02 5.832360503e+02 1.219514739e+03 4.383678905e+02 6.264684637e+02 1.06 1.223571597e+03 7.604983869e+02 8.215890365e+02 1.223598696e+03 1.223625794e+03 3.772560104e+02 5.406320877e+02 1.132305013e+03 4.042733170e+02 5.816139006e+02 1.08 1.137720638e+03 6.993423410e+02 7.628908358e+02 1.137747640e+03 1.137774641e+03 3.498024642e+02 5.009726868e+02 1.051062103e+03 3.726996623e+02 5.397975943e+02 1.10 1.057631488e+03 6.428877786e+02 7.081815594e+02 1.057658391e+03 1.057685294e+03 3.242263095e+02 4.640618495e+02 9.753908842e+02 3.434658823e+02 5.008214174e+02 1.12 9.829299678e+02 5.907839838e+02 6.571994352e+02 9.829567703e+02 9.829835729e+02 3.004044029e+02 4.297162434e+02 9.049216910e+02 3.164036790e+02 4.644997791e+02 1.14 9.132655349e+02 5.427057778e+02 6.096993948e+02 9.132922350e+02 9.133189351e+02 2.782214216e+02 3.977644032e+02 8.393087139e+02 2.913566171e+02 4.306588521e+02 1.16 8.483098269e+02 4.983516992e+02 5.654520331e+02 8.483364226e+02 8.483630184e+02 2.575693802e+02 3.680459822e+02 7.782284975e+02 2.681793000e+02 3.991358460e+02 1.18 7.877552921e+02 4.574423088e+02 5.242426308e+02 7.877817815e+02 7.878082710e+02 2.383471762e+02 3.404110490e+02 7.213785309e+02 2.467366029e+02 3.697783245e+02 1.20 7.313139025e+02 4.197186164e+02 4.858702371e+02 7.313402837e+02 7.313666648e+02 2.204601627e+02 3.147194283e+02 6.684759238e+02 2.269029587e+02 3.424435642e+02 1.22 6.787159453e+02 3.849406148e+02 4.501468079e+02 6.787422162e+02 6.787684871e+02 2.038197481e+02 2.908400825e+02 6.192561660e+02 2.085616921e+02 3.169979514e+02 1.24 6.297088869e+02 3.528859198e+02 4.168963978e+02 6.297350456e+02 6.297612043e+02 1.883430187e+02 2.686505313e+02 5.734719627e+02 1.916044006e+02 2.933164169e+02 1.26 5.840563067e+02 3.233485031e+02 3.859544005e+02 5.840823511e+02 5.841083956e+02 1.739523854e+02 2.480363075e+02 5.308921422e+02 1.759303774e+02 2.712819034e+02 1.28 5.415368942e+02 2.961375169e+02 3.571668366e+02 5.415628224e+02 5.415887506e+02 1.605752510e+02 2.288904468e+02 4.913006312e+02 1.614460739e+02 2.507848666e+02 1.30 5.019435089e+02 2.710761997e+02 3.303896848e+02 5.019693187e+02 5.019951286e+02 1.481436984e+02 2.111130092e+02 4.544954943e+02 1.480645998e+02 2.317228063e+02 1.32 4.650822956e+02 2.480008601e+02 3.054882548e+02 4.651079850e+02 4.651336745e+02 1.365941975e+02 1.946106299e+02 4.202880323e+02 1.357052571e+02 2.139998257e+02 1.34 4.307718549e+02 2.267599326e+02 2.823365977e+02 4.307974219e+02 4.308229888e+02 1.258673301e+02 1.792960991e+02 3.885019375e+02 1.242931069e+02 1.975262177e+02 1.36 3.988424639e+02 2.072130997e+02 2.608169541e+02 3.988679063e+02 3.988933486e+02 1.159075314e+02 1.650879669e+02 3.589725012e+02 1.137585653e+02 1.822180773e+02 1.38 3.691353441e+02 1.892304765e+02 2.408192355e+02 3.691606598e+02 3.691859755e+02 1.066628480e+02 1.519101740e+02 3.315458713e+02 1.040370279e+02 1.679969363e+02 1.40 3.415019752e+02 1.726918539e+02 2.222405380e+02 3.415271620e+02 3.415523488e+02 9.808470978e+01 1.396917048e+02 3.060783553e+02 9.506852010e+01 1.547894219e+02 1.42 3.158034493e+02 1.574859940e+02 2.049846859e+02 3.158285051e+02 3.158535609e+02 9.012771642e+01 1.283662626e+02 2.824357679e+02 8.679737127e+01 1.425269348e+02 1.44 2.919098665e+02 1.435099777e+02 1.889618042e+02 2.919347891e+02 2.919597117e+02 8.274943710e+01 1.178719652e+02 2.604928189e+02 7.917191213e+01 1.311453484e+02 1.46 2.696997665e+02 1.306685968e+02 1.740879168e+02 2.697245537e+02 2.697493409e+02 7.591022220e+01 1.081510594e+02 2.401325401e+02 7.214419256e+01 1.205847254e+02 1.48 2.490595954e+02 1.188737911e+02 1.602845706e+02 2.490842449e+02 2.491088945e+02 6.957302679e+01 9.914965383e+01 2.212457477e+02 6.566971927e+01 1.107890527e+02 1.50 2.298832054e+02 1.080441250e+02 1.474784821e+02 2.299077150e+02 2.299322247e+02 6.370324504e+01 9.081746862e+01 2.037305388e+02 5.970721162e+01 1.017059922e+02 1.52 2.120713857e+02 9.810430160e+01 1.356012068e+02 2.120957532e+02 2.121201207e+02 5.826855483e+01 8.310760048e+01 1.874918200e+02 5.421837446e+01 9.328664724e+01 1.54 1.955314218e+02 8.898471177e+01 1.245888287e+02 1.955556449e+02 1.955798680e+02 5.323877198e+01 7.597630307e+01 1.724408649e+02 4.916768672e+01 8.548534317e+01 1.56 1.801766827e+02 8.062101568e+01 1.143816696e+02 1.802007590e+02 1.802248354e+02 4.858571361e+01 6.938278117e+01 1.584949004e+02 4.452220482e+01 7.825942201e+01 1.58 1.659262328e+02 7.295375434e+01 1.049240163e+02 1.659501601e+02 1.659740874e+02 4.428306988e+01 6.328899787e+01 1.455767190e+02 4.025137969e+01 7.156904944e+01 1.60 1.527044691e+02 6.592798905e+01 9.616386535e+01 1.527282450e+02 1.527520208e+02 4.030628381e+01 5.765949406e+01 1.336143156e+02 3.632688663e+01 6.537703399e+01 1.62 1.404407799e+02 5.949296711e+01 8.805268310e+01 1.404644019e+02 1.404880240e+02 3.663243854e+01 5.246121940e+01 1.225405474e+02 3.272246704e+01 5.964865750e+01 1.64 1.290692251e+02 5.360181138e+01 8.054518162e+01 1.290926911e+02 1.291161570e+02 3.324015167e+01 4.766337407e+01 1.122928155e+02 2.941378121e+01 5.435151605e+01 1.66 1.185282370e+02 4.821123261e+01 7.359910823e+01 1.185515443e+02 1.185748517e+02 3.010947618e+01 4.323726069e+01 1.028127666e+02 2.637827143e+01 4.945537093e+01 1.68 1.087603385e+02 4.328126235e+01 6.717504854e+01 1.087834849e+02 1.088066312e+02 2.722180755e+01 3.915614558e+01 9.404601423e+01 2.359503468e+01 4.493200891e+01 1.70 9.971188043e+01 3.877500556e+01 6.123624181e+01 9.973486329e+01 9.975784614e+01 2.455979677e+01 3.539512906e+01 8.594187736e+01 2.104470427e+01 4.075511124e+01 1.72 9.133279406e+01 3.465841086e+01 5.574840812e+01 9.135561097e+01 9.137842788e+01 2.210726876e+01 3.193102398e+01 7.845313585e+01 1.870933976e+01 3.690013091e+01 1.74 8.357635999e+01 3.090005789e+01 5.067958634e+01 8.359900846e+01 8.362165693e+01 1.984914597e+01 2.874224215e+01 7.153580175e+01 1.657232468e+01 3.334417759e+01 1.76 7.639899119e+01 2.747095987e+01 4.599998255e+01 7.642146870e+01 7.644394620e+01 1.777137676e+01 2.580868793e+01 6.514890513e+01 1.461827138e+01 3.006590992e+01 1.78 6.976002973e+01 2.434438085e+01 4.168182797e+01 6.978233373e+01 6.980463773e+01 1.586086832e+01 2.311165888e+01 5.925429377e+01 1.283293262e+01 2.704543444e+01 1.80 6.362155640e+01 2.149566614e+01 3.769924601e+01 6.364368432e+01 6.366581224e+01 1.410542391e+01 2.063375270e+01 5.381644582e+01 1.120311938e+01 2.426421105e+01 1.82 5.794821229e+01 1.890208532e+01 3.402812776e+01 5.797016155e+01 5.799211082e+01 1.249368393e+01 1.835878025e+01 4.880229441e+01 9.716624532e+00 2.170496438e+01 1.84 5.270703174e+01 1.654268673e+01 3.064601549e+01 5.272879973e+01 5.275056772e+01 1.101507090e+01 1.627168416e+01 4.418106381e+01 8.362151798e+00 1.935160084e+01 1.86 4.786728578e+01 1.439816269e+01 2.753199351e+01 4.788886987e+01 4.791045396e+01 9.659737812e+00 1.435846283e+01 3.992411606e+01 7.129249852e+00 1.718913086e+01 1.88 4.340033560e+01 1.245072464e+01 2.466658617e+01 4.342173313e+01 4.344313065e+01 8.418519882e+00 1.260609924e+01 3.600480763e+01 6.008251016e+00 1.520359617e+01 1.90 3.927949525e+01 1.068398753e+01 2.203166227e+01 3.930070354e+01 3.932191182e+01 7.282889295e+00 1.100249456e+01 3.239835538e+01 4.990214344e+00 1.338200166e+01 1.92 3.547990318e+01 9.082862771e+00 1.961034570e+01 3.550091952e+01 3.552193586e+01 6.244912911e+00 9.536405926e+00 2.908171127e+01 4.066872733e+00 1.171225163e+01 1.94 3.197840190e+01 7.633459107e+00 1.738693182e+01 3.199922357e+01 3.202004524e+01 5.297212655e+00 8.197388471e+00 2.603344524e+01 3.230583802e+00 1.018309009e+01 1.96 2.875342539e+01 6.322990869e+00 1.534680927e+01 2.877404964e+01 2.879467389e+01 4.432928468e+00 6.975740999e+00 2.323363578e+01 2.474284275e+00 8.784044917e+00 1.98 2.578489369e+01 5.139693064e+00 1.347638673e+01 2.580531774e+01 2.582574179e+01 3.645683634e+00 5.862455330e+00 2.066376764e+01 1.791447606e+00 7.505375599e+00 2.00 2.305411426e+01 4.072742781e+00 1.176302461e+01 2.307433532e+01 2.309455637e+01 2.929552352e+00 4.849168944e+00 1.830663628e+01 1.176044642e+00 6.338024319e+00 2.02 2.054368970e+01 3.112186498e+00 1.019497098e+01 2.056370494e+01 2.058372018e+01 2.279029405e+00 3.928120756e+00 1.614625861e+01 6.225070970e-01 5.273570226e+00 2.04 1.823743140e+01 2.248872808e+00 8.761301800e+00 1.825723797e+01 1.827704455e+01 1.689001792e+00 3.092109808e+00 1.416778957e+01 1.256936340e-01 4.304186645e+00 2.06 1.612027875e+01 1.474390221e+00 7.451865008e+00 1.613987378e+01 1.615946882e+01 1.154722209e+00 2.334456712e+00 1.235744427e+01 -3.191416087e-01 3.422601070e+00 2.08 1.417822359e+01 7.810096248e-01 6.257228231e+00 1.419760419e+01 1.421698479e+01 6.717842499e-01 1.648967644e+00 1.070242530e+01 -7.163782373e-01 2.622057744e+00 2.10 1.239823957e+01 1.616310905e-01 5.168629952e+00 1.241740281e+01 1.243656606e+01 2.360992336e-01 1.029900729e+00 9.190854786e+00 -1.070056719e+00 1.896282681e+00 2.12 1.076821607e+01 -3.902652974e-01 4.177933870e+00 1.078715902e+01 1.080610196e+01 -1.561254606e-01 4.719346786e-01 7.811711024e+00 -1.383903543e+00 1.239450969e+00 2.14 9.276896429e+00 -8.806649020e-01 3.277586246e+00 9.295616103e+00 9.314335776e+00 -5.084066312e-01 -2.986048140e-02 6.554769316e+00 -1.661354570e+00 6.461562009e-01 2.16 7.913820187e+00 -1.315060530e+00 2.460576074e+00 7.932313591e+00 7.950806995e+00 -8.240041658e-01 -4.800507237e-01 5.410546751e+00 -1.905576688e+00 1.113819192e-01 2.18 6.669269125e+00 -1.698491249e+00 1.720397864e+00 6.687533237e+00 6.705797349e+00 -1.105938704e+00 -8.828634996e-01 4.370250679e+00 -2.119487906e+00 -3.695250754e-01 2.20 5.534216816e+00 -2.035578235e+00 1.051016894e+00 5.552248588e+00 5.570280360e+00 -1.357008137e+00 -1.242211501e+00 3.425730644e+00 -2.305775989e+00 -8.008796551e-01 2.22 4.500281494e+00 -2.330557890e+00 4.468367640e-01 4.518077853e+00 4.535874211e+00 -1.579803007e+00 -1.561714821e+00 2.569433544e+00 -2.466915736e+00 -1.186681653e+00 2.24 3.559682018e+00 -2.587312412e+00 -9.733090402e-02 3.577239863e+00 3.594797708e+00 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