# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--OBrien-C-J-Barr-C-M-Price-P-M-et-al--Pt-Au # implementation = 2017--OBrien-C-J--Pt-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 2024-11-27 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 6.924104885e+03 nan 0.74 nan nan nan nan nan nan nan nan 6.143356388e+03 nan 0.76 nan nan nan nan nan nan nan nan 5.458024689e+03 nan 0.78 nan nan nan nan nan 4.293782244e+03 nan nan 4.855255748e+03 nan 0.80 nan nan nan nan nan 3.837843317e+03 nan nan 4.324156599e+03 nan 0.82 nan nan nan nan nan 3.434771947e+03 nan nan 3.855394163e+03 nan 0.84 nan nan nan nan nan 3.077773196e+03 nan nan 3.440997245e+03 nan 0.86 nan nan nan nan nan 2.761054470e+03 nan nan 3.074123751e+03 nan 0.88 nan nan nan nan nan 2.479602024e+03 nan nan 2.748856817e+03 nan 0.90 nan 3.635801998e+03 nan 6.241282545e+03 6.241486962e+03 2.229094648e+03 nan nan 2.460104964e+03 3.798440881e+03 0.92 nan 3.260748834e+03 nan 5.643632772e+03 5.643824883e+03 2.005820412e+03 3.422861895e+03 nan 2.203463621e+03 3.417541549e+03 0.94 nan 2.926083065e+03 nan 5.106684022e+03 5.106864824e+03 1.806534434e+03 3.078472238e+03 nan 1.975089566e+03 3.077059099e+03 0.96 nan 2.627177490e+03 nan 4.623743104e+03 4.623913853e+03 1.628426122e+03 2.770450645e+03 nan 1.771654016e+03 2.772359847e+03 0.98 nan 2.359965918e+03 nan 4.188906619e+03 4.189064446e+03 1.469076003e+03 2.494703022e+03 nan 1.590240277e+03 2.499406519e+03 1.00 nan 2.120897740e+03 nan 3.797029401e+03 3.797177457e+03 1.326303484e+03 2.247614441e+03 3.447184941e+03 1.428318492e+03 2.254670255e+03 1.02 3.443386791e+03 1.906827972e+03 2.986957077e+03 3.443523258e+03 3.443661270e+03 1.198255551e+03 2.026035937e+03 3.121731018e+03 1.283661366e+03 2.035009469e+03 1.04 3.124263441e+03 1.715033168e+03 2.704415242e+03 3.124390471e+03 3.124525067e+03 1.083288247e+03 1.827155682e+03 2.828271180e+03 1.154309270e+03 1.837701098e+03 1.06 2.835910067e+03 1.543056933e+03 2.449615957e+03 2.836039818e+03 2.836164667e+03 9.799778165e+02 1.648520684e+03 2.563452897e+03 1.038550417e+03 1.660343243e+03 1.08 2.575194909e+03 1.388775733e+03 2.219646138e+03 2.575318157e+03 2.575431265e+03 8.870385033e+02 1.487967426e+03 2.324318149e+03 9.348818347e+02 1.500796473e+03 1.10 2.339307190e+03 1.250285667e+03 2.011990482e+03 2.339419280e+03 2.339525901e+03 8.033681381e+02 1.343563741e+03 2.108225845e+03 8.419661794e+02 1.357148849e+03 1.12 2.125754677e+03 1.125896319e+03 1.824324337e+03 2.125853229e+03 2.125950859e+03 7.279700978e+02 1.213612548e+03 1.912838741e+03 7.586346274e+02 1.227752293e+03 1.14 1.932279892e+03 1.014125333e+03 1.654643847e+03 1.932372402e+03 1.932462856e+03 6.599689633e+02 1.096589718e+03 1.736068586e+03 6.838503042e+02 1.111123899e+03 1.16 1.756929179e+03 9.136575460e+02 1.501163330e+03 1.757004775e+03 1.757088391e+03 5.986046172e+02 9.911663611e+02 1.576061151e+03 6.166972086e+02 1.005923951e+03 1.18 1.597892104e+03 8.232986335e+02 1.362247572e+03 1.597967506e+03 1.598045539e+03 5.431859632e+02 8.961412908e+02 1.431145893e+03 5.563563047e+02 9.109877882e+02 1.20 1.453607492e+03 7.420095909e+02 1.236455375e+03 1.453678399e+03 1.453750098e+03 4.930931912e+02 8.104445227e+02 1.299852315e+03 5.021065457e+02 8.252651006e+02 1.22 1.322628171e+03 6.688436458e+02 1.122524998e+03 1.322700460e+03 1.322766562e+03 4.477964300e+02 7.331177179e+02 1.180845922e+03 4.533096068e+02 7.478282917e+02 1.24 1.203694412e+03 6.029821376e+02 1.019265120e+03 1.203760656e+03 1.203824271e+03 4.068065057e+02 6.633278266e+02 1.072926882e+03 4.093948682e+02 6.778497544e+02 1.26 1.095657734e+03 5.436711457e+02 9.256597820e+02 1.095715424e+03 1.095773749e+03 3.696972798e+02 6.003093288e+02 9.750337212e+02 3.698527549e+02 6.145844670e+02 1.28 9.974675827e+02 4.902401991e+02 8.407745839e+02 9.975234683e+02 9.975770481e+02 3.360805776e+02 5.433912238e+02 8.862037963e+02 3.342368317e+02 5.573478606e+02 1.30 9.082136012e+02 4.421073371e+02 7.637919547e+02 9.082635430e+02 9.083113367e+02 3.056225013e+02 4.919607974e+02 8.055715633e+02 3.021378406e+02 5.055621577e+02 1.32 8.270638100e+02 3.987321987e+02 6.939228947e+02 8.271004914e+02 8.271421593e+02 2.779962494e+02 4.454775309e+02 7.323659226e+02 2.732035754e+02 4.586860696e+02 1.34 7.532337451e+02 3.596281495e+02 6.305218827e+02 7.532701816e+02 7.533098368e+02 2.529480437e+02 4.034477816e+02 6.658704397e+02 2.471046115e+02 4.162334812e+02 1.36 6.860693058e+02 3.243755776e+02 5.729543010e+02 6.861013403e+02 6.861376433e+02 2.302061395e+02 3.654362681e+02 6.054670311e+02 2.235562513e+02 3.777889184e+02 1.38 6.249397283e+02 2.925925416e+02 5.206871195e+02 6.249748808e+02 6.250081609e+02 2.095604779e+02 3.310562172e+02 5.505840496e+02 2.023063331e+02 3.429464809e+02 1.40 5.693094038e+02 2.639373415e+02 4.732247617e+02 5.693372957e+02 5.693663372e+02 1.908172700e+02 2.999463172e+02 5.007040349e+02 1.831205468e+02 3.113798523e+02 1.42 5.186514064e+02 2.380857044e+02 4.301003991e+02 5.186782499e+02 5.187048322e+02 1.737845596e+02 2.717950420e+02 4.553646990e+02 1.657937063e+02 2.827515904e+02 1.44 4.725265541e+02 2.147698991e+02 3.909239078e+02 4.725508292e+02 4.725748976e+02 1.583088091e+02 2.463115725e+02 4.141430899e+02 1.501469711e+02 2.567938776e+02 1.46 4.305167438e+02 1.937421559e+02 3.553250096e+02 4.305413603e+02 4.305660375e+02 1.442400925e+02 2.232406667e+02 3.766610311e+02 1.360075967e+02 2.332495307e+02 1.48 3.922512025e+02 1.747718777e+02 3.229744318e+02 3.922765780e+02 3.922989665e+02 1.314489577e+02 2.023451464e+02 3.425833383e+02 1.232258763e+02 2.118910278e+02 1.50 3.574035675e+02 1.576539618e+02 2.935775126e+02 3.574236672e+02 3.574438766e+02 1.198165167e+02 1.834227100e+02 3.115835952e+02 1.116730695e+02 1.925117026e+02 1.52 3.256438708e+02 1.422109504e+02 2.668581847e+02 3.256636727e+02 3.256820077e+02 1.092385076e+02 1.662827761e+02 2.833889312e+02 1.012274716e+02 1.749243955e+02 1.54 2.967056117e+02 1.282786917e+02 2.425636957e+02 2.967231918e+02 2.967397205e+02 9.961196426e+01 1.507571828e+02 2.577440519e+02 9.178183892e+01 1.589730466e+02 1.56 2.703359002e+02 1.157089152e+02 2.204777471e+02 2.703544073e+02 2.703692947e+02 9.085202369e+01 1.366947486e+02 2.344148061e+02 8.323850713e+01 1.444812852e+02 1.58 2.463037864e+02 1.043789651e+02 2.004047442e+02 2.463210012e+02 2.463345038e+02 8.288570832e+01 1.239499432e+02 2.131869574e+02 7.550785373e+01 1.313240189e+02 1.60 2.244196963e+02 9.414974054e+01 1.821493513e+02 2.244254243e+02 2.244361923e+02 7.562898585e+01 1.124036532e+02 1.938841155e+02 6.851433235e+01 1.193832790e+02 1.62 2.044572812e+02 8.492088907e+01 1.655518197e+02 2.044625143e+02 2.044722411e+02 6.902316390e+01 1.019421404e+02 1.763127646e+02 6.218772509e+01 1.085343739e+02 1.64 1.862629264e+02 7.659635977e+01 1.504610527e+02 1.862707365e+02 1.862795766e+02 6.300924739e+01 9.245899425e+01 1.603284107e+02 5.646130356e+01 9.868181409e+01 1.66 1.696858131e+02 6.909020076e+01 1.367475212e+02 1.696900034e+02 1.696965377e+02 5.753357912e+01 8.386703520e+01 1.457850948e+02 5.127791527e+01 8.973548503e+01 1.68 1.545709894e+02 6.231876843e+01 1.242765617e+02 1.545764444e+02 1.545828913e+02 5.254957512e+01 7.608515508e+01 1.325518852e+02 4.658692719e+01 8.160787819e+01 1.70 1.407949328e+02 5.621545149e+01 1.129402464e+02 1.408020479e+02 1.408086246e+02 4.797211250e+01 6.902672928e+01 1.205166703e+02 4.234317759e+01 7.422553342e+01 1.72 1.282388467e+02 5.071423591e+01 1.026278053e+02 1.282467414e+02 1.282526951e+02 4.374062577e+01 6.263032570e+01 1.095659838e+02 3.849575076e+01 6.751945315e+01 1.74 1.168015441e+02 4.575237865e+01 9.325295563e+01 1.168064620e+02 1.168110980e+02 3.983323839e+01 5.683402327e+01 9.960454793e+01 3.496273757e+01 6.143407660e+01 1.76 1.063725789e+02 4.127889915e+01 8.473408700e+01 1.063774156e+02 1.063815742e+02 3.622986965e+01 5.158173134e+01 9.054163801e+01 3.170187320e+01 5.590076496e+01 1.78 9.686890604e+01 3.724782098e+01 7.698808688e+01 9.687295045e+01 9.687667354e+01 3.290348233e+01 4.682253438e+01 8.229849829e+01 2.869556200e+01 5.087478350e+01 1.80 8.820868077e+01 3.361619255e+01 6.994815850e+01 8.821519155e+01 8.821851797e+01 2.983656753e+01 4.251252014e+01 7.480359136e+01 2.592332615e+01 4.630939578e+01 1.82 8.032404467e+01 3.034522542e+01 6.355063773e+01 8.032694978e+01 8.032987942e+01 2.701027585e+01 3.860756774e+01 6.799022255e+01 2.336777533e+01 4.216891865e+01 1.84 7.313499574e+01 2.739975967e+01 5.773762131e+01 7.313731247e+01 7.313965611e+01 2.440705609e+01 3.506869579e+01 6.179134942e+01 2.101637749e+01 3.840283857e+01 1.86 6.658623020e+01 2.474501895e+01 5.245643886e+01 6.659101979e+01 6.659583764e+01 2.201057347e+01 3.186744899e+01 5.615797921e+01 1.885171177e+01 3.498287841e+01 1.88 6.062146945e+01 2.231061041e+01 4.765916729e+01 6.062568042e+01 6.062991793e+01 1.980561381e+01 2.896200076e+01 5.103552398e+01 1.686146708e+01 3.187438685e+01 1.90 5.518873997e+01 2.005838764e+01 4.330162460e+01 5.519277042e+01 5.519660375e+01 1.777689016e+01 2.628228094e+01 4.637986380e+01 1.503257870e+01 2.900496788e+01 1.92 5.025105931e+01 1.797944855e+01 3.935286780e+01 5.025038952e+01 5.025235085e+01 1.591562655e+01 2.380063800e+01 4.215516191e+01 1.335396728e+01 2.635228620e+01 1.94 4.574713675e+01 1.605978405e+01 3.576026040e+01 4.574653967e+01 4.574825452e+01 1.420406107e+01 2.150435056e+01 3.831206893e+01 1.181617288e+01 2.388759687e+01 1.96 4.164758377e+01 1.429020334e+01 3.249943793e+01 4.164701326e+01 4.164850847e+01 1.263345396e+01 1.937794905e+01 3.482166904e+01 1.040255786e+01 2.160556964e+01 1.98 3.791685359e+01 1.266035199e+01 2.954047759e+01 3.791608534e+01 3.791738502e+01 1.119301660e+01 1.741457789e+01 3.165236556e+01 9.110077271e+00 1.949399109e+01 2.00 3.452249763e+01 1.116037065e+01 2.685607984e+01 3.452459070e+01 3.452572424e+01 9.872510484e+00 1.559765002e+01 2.877536656e+01 7.929021755e+00 1.754125683e+01 2.02 3.143482947e+01 9.780083499e+00 2.442107337e+01 3.143672182e+01 3.143776235e+01 8.660199915e+00 1.392472969e+01 2.616439181e+01 6.848723278e+00 1.573560729e+01 2.04 2.862848514e+01 8.516404263e+00 2.219027237e+01 2.862943896e+01 2.862963662e+01 7.559773232e+00 1.237854415e+01 2.379618051e+01 5.862595065e+00 1.407215090e+01 2.06 2.607572568e+01 7.354491607e+00 2.011023870e+01 2.607654685e+01 2.607669685e+01 6.548721445e+00 1.095366629e+01 2.161316140e+01 4.963488230e+00 1.253460081e+01 2.08 2.375527649e+01 6.289383672e+00 1.817746288e+01 2.375598407e+01 2.375610173e+01 5.625439977e+00 9.641564690e+00 1.958207757e+01 4.144758684e+00 1.111704924e+01 2.10 2.161475548e+01 5.315174268e+00 1.638269385e+01 2.161524807e+01 2.161540613e+01 4.784753681e+00 8.435118602e+00 1.769840667e+01 3.399630369e+00 9.811845714e+00 2.12 1.962114881e+01 4.421890634e+00 1.471722024e+01 1.962236470e+01 1.962255127e+01 4.019754764e+00 7.325820854e+00 1.594386685e+01 2.725711644e+00 8.610488343e+00 2.14 1.776492023e+01 3.612729461e+00 1.317284106e+01 1.776658347e+01 1.776686167e+01 3.315339315e+00 6.307691495e+00 1.431894460e+01 2.114010566e+00 7.503758783e+00 2.16 1.603525740e+01 2.871582357e+00 1.174183771e+01 1.603802624e+01 1.603875685e+01 2.680529458e+00 5.374250553e+00 1.281045387e+01 1.556136578e+00 6.488710560e+00 2.18 1.444130709e+01 2.197262616e+00 1.041694725e+01 1.443990188e+01 1.443930609e+01 2.104356495e+00 4.519355517e+00 1.141224448e+01 1.055110628e+00 5.557287587e+00 2.20 1.294954400e+01 1.584839342e+00 9.189831794e+00 1.294813189e+01 1.294738423e+01 1.582215062e+00 3.737290825e+00 1.011601027e+01 6.029104314e-01 4.703573296e+00 2.22 1.156493418e+01 1.029713575e+00 8.054914311e+00 1.156330282e+01 1.156221840e+01 1.109839568e+00 3.022511025e+00 8.916668478e+00 1.978280161e-01 3.922038353e+00 2.24 1.028075434e+01 5.275970440e-01 7.014568929e+00 1.028066978e+01 1.028103960e+01 6.832751835e-01 2.371664852e+00 7.807962494e+00 -1.664652413e-01 3.207516463e+00 2.26 9.090674295e+00 7.496681380e-02 6.048141559e+00 9.090155008e+00 9.090490051e+00 2.980557325e-01 1.777490707e+00 6.783977095e+00 -4.924442475e-01 2.555182086e+00 2.28 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