# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Starikov-S-Grigorev-P-Olsson-P-A-T--W-Mo-Nb # implementation = 2024--Starikov-S--W-Mo-Nb--LAMMPS--ipr1 # composition = NbW3 # 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 2024-01-04 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 2.046082684e+10 nan nan 0.98 1.304423190e+10 nan nan 1.00 8.315991621e+09 nan nan 1.02 5.301630151e+09 nan nan 1.04 3.379908470e+09 nan nan 1.06 2.154767971e+09 1.832574594e+10 nan 1.08 1.373712830e+09 1.223183304e+10 1.788353089e+10 1.10 8.757730732e+08 8.165128136e+09 1.195607890e+10 1.12 5.583250589e+08 5.450968232e+09 7.993266515e+09 1.14 3.559448099e+08 3.639328206e+09 5.343918531e+09 1.16 2.269229208e+08 2.429984931e+09 3.572690311e+09 1.18 1.446684741e+08 1.622627018e+09 2.388531196e+09 1.20 9.222944853e+07 1.083589220e+09 1.596858584e+09 1.22 5.879838309e+07 7.236685488e+08 1.067583820e+09 1.24 3.748531237e+07 4.833281307e+08 7.137358278e+08 1.26 2.389776079e+07 3.228272723e+08 4.771698714e+08 1.28 1.523538246e+07 2.156366749e+08 3.190131186e+08 1.30 9.712921991e+06 1.440449032e+08 2.132770345e+08 1.32 6.192230167e+06 9.622649952e+07 1.425869168e+08 1.34 3.947707119e+06 6.428531202e+07 9.532686480e+07 1.36 2.516773631e+06 4.294849261e+07 6.373103891e+07 1.38 1.604520713e+06 2.869472817e+07 4.260756962e+07 1.40 1.022938876e+06 1.917225959e+07 2.848542081e+07 1.42 6.521672921e+05 1.281033648e+07 1.904402209e+07 1.44 4.157915046e+05 8.559787415e+06 1.273194990e+07 1.46 2.650965044e+05 5.719787619e+06 8.511997446e+06 1.48 1.690249267e+05 3.822176676e+06 5.690737255e+06 1.50 1.077765834e+05 2.554201185e+06 3.804576415e+06 1.52 6.872907639e+04 1.706917867e+06 2.543578358e+06 1.54 4.383531356e+04 1.140731329e+06 1.700534668e+06 1.56 2.796510389e+04 7.623734113e+05 1.136915498e+06 1.58 1.784758663e+04 5.095265113e+05 7.601063922e+05 1.60 1.139720863e+04 3.405512972e+05 5.081895800e+05 1.62 7.284812019e+03 2.276239848e+05 3.397694964e+05 1.64 4.662951755e+03 1.521519260e+05 2.271715295e+05 1.66 2.991366470e+03 1.017110487e+05 1.518937488e+05 1.68 1.925706804e+03 6.799886318e+04 1.015667310e+05 1.70 1.246244690e+03 4.546682312e+04 6.792082878e+04 1.72 8.128525714e+02 3.040688227e+04 4.542667119e+04 1.74 5.363973495e+02 2.034102244e+04 3.038777376e+04 1.76 3.599973643e+02 1.361318144e+04 2.033332412e+04 1.78 2.474065052e+02 9.116476325e+03 1.361121475e+04 1.80 1.755441154e+02 6.110871752e+03 9.117023369e+03 1.82 1.297397430e+02 4.101657026e+03 6.112408513e+03 1.84 1.005629113e+02 2.758940981e+03 4.103690946e+03 1.86 8.183378656e+01 1.861080562e+03 2.760701547e+03 1.88 6.980000513e+01 1.261021824e+03 1.862659947e+03 1.90 6.291601642e+01 8.598706477e+02 1.262219648e+03 1.92 5.781667562e+01 5.916538857e+02 8.607942158e+02 1.94 5.475966880e+01 4.123515917e+02 5.924061732e+02 1.96 5.279955704e+01 2.925046583e+02 4.128876958e+02 1.98 5.150352341e+01 2.124262457e+02 2.927654263e+02 2.00 5.075056404e+01 1.589607647e+02 2.123745383e+02 2.02 5.039265286e+01 1.232975391e+02 1.585910938e+02 2.04 5.020954549e+01 9.953276330e+01 1.226496837e+02 2.06 5.007484336e+01 8.355054100e+01 9.864076984e+01 2.08 4.992151878e+01 7.259278826e+01 8.247966279e+01 2.10 4.970484357e+01 6.504421059e+01 7.156460436e+01 2.12 4.820299628e+01 6.039466869e+01 6.505129286e+01 2.14 4.407050913e+01 5.661128758e+01 5.984558658e+01 2.16 3.389323728e+01 5.407366609e+01 5.648617715e+01 2.18 1.635326943e+01 5.230330509e+01 5.422423232e+01 2.20 6.204808111e+00 5.093201468e+01 5.249204981e+01 2.22 -4.128060140e-01 4.989852263e+01 5.120716548e+01 2.24 -3.965691939e+00 4.916584077e+01 5.033558786e+01 2.26 -5.489915065e+00 4.866893943e+01 4.980508957e+01 2.28 -6.167460393e+00 4.834032991e+01 4.954919989e+01 2.30 -6.666336510e+00 4.810633662e+01 4.952554637e+01 2.32 -7.086400944e+00 4.789795767e+01 4.960866279e+01 2.34 -7.390572948e+00 3.791355436e+01 4.954098630e+01 2.36 -7.605767635e+00 2.365070791e+01 4.754467869e+01 2.38 -7.782608704e+00 1.103047130e+01 2.461852415e+01 2.40 -7.930092749e+00 2.739803994e+00 1.117631772e+01 2.42 -8.049210675e+00 -1.837249218e+00 3.787939576e+00 2.44 -8.149925027e+00 -4.124217402e+00 -2.515325687e-01 2.46 -8.241503097e+00 -5.386147577e+00 -2.445985317e+00 2.48 -8.313008967e+00 -6.193536921e+00 -3.676226073e+00 2.50 -8.369474064e+00 -6.677375270e+00 -4.432831304e+00 2.52 -8.420453990e+00 -6.980350923e+00 -5.009537794e+00 2.54 -8.481627116e+00 -7.235989793e+00 -5.510611944e+00 2.56 -8.547267021e+00 -7.486263791e+00 -5.958015090e+00 2.58 -8.585704953e+00 -7.724203199e+00 -6.323794483e+00 2.60 -8.582093692e+00 -7.936296090e+00 -6.585343463e+00 2.62 -8.531390792e+00 -8.112646863e+00 -6.759015557e+00 2.64 -8.426370090e+00 -8.244615802e+00 -6.913775958e+00 2.66 -8.270790095e+00 -8.340211987e+00 -7.114045050e+00 2.68 -8.100879594e+00 -8.412808274e+00 -7.378235170e+00 2.70 -7.975909932e+00 -8.467839162e+00 -7.629632647e+00 2.72 -7.923698999e+00 -8.507537015e+00 -7.767042042e+00 2.74 -7.874130330e+00 -8.532815523e+00 -7.770865550e+00 2.76 -7.820198097e+00 -8.547570232e+00 -7.748138214e+00 2.78 -7.759676190e+00 -8.553316456e+00 -7.786655263e+00 2.80 -7.686378681e+00 -8.548682917e+00 -7.855313132e+00 2.82 -7.602588547e+00 -8.533209979e+00 -7.935461499e+00 2.84 -7.511776868e+00 -8.505751918e+00 -8.015456381e+00 2.86 -7.417889188e+00 -8.467973032e+00 -8.062537837e+00 2.88 -7.325443670e+00 -8.423049738e+00 -8.056562777e+00 2.90 -7.237591426e+00 -8.377800030e+00 -8.044322791e+00 2.92 -7.156393262e+00 -8.334711809e+00 -8.046415576e+00 2.94 -7.081711017e+00 -8.285259579e+00 -8.033671938e+00 2.96 -7.012281485e+00 -8.227443442e+00 -8.012172188e+00 2.98 -6.942528443e+00 -8.155323439e+00 -7.974705777e+00 3.00 -6.867447830e+00 -8.074375119e+00 -7.913043327e+00 3.02 -6.786996097e+00 -7.996343702e+00 -7.845355776e+00 3.04 -6.700854358e+00 -7.938147578e+00 -7.798504446e+00 3.06 -6.605265087e+00 -7.889761867e+00 -7.760483635e+00 3.08 -6.486991019e+00 -7.839691973e+00 -7.723058926e+00 3.10 -6.320824729e+00 -7.789306428e+00 -7.683117716e+00 3.12 -6.181782397e+00 -7.724933337e+00 -7.631094623e+00 3.14 -6.044678871e+00 -7.627747562e+00 -7.562427396e+00 3.16 -5.891694239e+00 -7.490394417e+00 -7.485274696e+00 3.18 -5.768733661e+00 -7.319693740e+00 -7.408369086e+00 3.20 -5.575885665e+00 -7.131149784e+00 -7.338129568e+00 3.22 -5.237887983e+00 -6.959954337e+00 -7.276726444e+00 3.24 -4.951752453e+00 -6.841162364e+00 -7.220875621e+00 3.26 -4.739293788e+00 -6.754513566e+00 -7.167126235e+00 3.28 -4.594558537e+00 -6.640947668e+00 -7.106426215e+00 3.30 -4.497677409e+00 -6.516227623e+00 -7.039675322e+00 3.32 -4.421591619e+00 -6.383780215e+00 -6.978156431e+00 3.34 -4.348159914e+00 -6.234382144e+00 -6.928902802e+00 3.36 -4.271073153e+00 -6.086975076e+00 -6.917132063e+00 3.38 -4.178445179e+00 -5.946630434e+00 -6.949916989e+00 3.40 -4.061021937e+00 -5.841792276e+00 -6.975879373e+00 3.42 -3.932984871e+00 -5.753120394e+00 -6.990650118e+00 3.44 -3.794184266e+00 -5.680677708e+00 -6.977511591e+00 3.46 -3.664005297e+00 -5.621508791e+00 -6.929958016e+00 3.48 -3.546640860e+00 -5.548885446e+00 -6.862077352e+00 3.50 -3.431459468e+00 -5.479364863e+00 -6.773578497e+00 3.52 -3.325669134e+00 -5.403132960e+00 -6.665778439e+00 3.54 -3.233662051e+00 -5.346783383e+00 -6.550799415e+00 3.56 -3.155978630e+00 -5.320273142e+00 -6.435929315e+00 3.58 -3.092455612e+00 -5.319868595e+00 -6.353553494e+00 3.60 -3.041529803e+00 -5.332657423e+00 -6.300979038e+00 3.62 -3.000841589e+00 -5.345616644e+00 -6.249194085e+00 3.64 -2.966692682e+00 -5.340500921e+00 -6.195920802e+00 3.66 -2.934460480e+00 -5.312104380e+00 -6.139889005e+00 3.68 -2.903212318e+00 -5.267672494e+00 -6.080196008e+00 3.70 -2.872350677e+00 -5.214202628e+00 -6.013567316e+00 3.72 -2.841395381e+00 -5.158089227e+00 -5.941242702e+00 3.74 -2.809994349e+00 -5.102761483e+00 -5.864280797e+00 3.76 -2.777817262e+00 -5.038105773e+00 -5.776027269e+00 3.78 -2.740922904e+00 -4.952228802e+00 -5.673788968e+00 3.80 -2.668286302e+00 -4.840243893e+00 -5.535141446e+00 3.82 -2.666699605e+00 -4.672471836e+00 -5.362936691e+00 3.84 -2.749093766e+00 -4.452825913e+00 -5.183948353e+00 3.86 -2.786236675e+00 -4.208307959e+00 -4.977074543e+00 3.88 -2.806191772e+00 -3.946946182e+00 -4.622200982e+00 3.90 -2.811915939e+00 -3.680203692e+00 -4.219028846e+00 3.92 -2.809582517e+00 -3.422266237e+00 -3.829199566e+00 3.94 -2.805157225e+00 -3.187105934e+00 -3.467924753e+00 3.96 -2.801374015e+00 -2.979028630e+00 -3.135529399e+00 3.98 -2.800153073e+00 -2.800012173e+00 -2.828246997e+00 4.00 -2.801365881e+00 -2.650495400e+00 -2.541448685e+00 4.02 -2.804929762e+00 -2.527414870e+00 -2.270117967e+00 4.04 -2.810952066e+00 -2.426330859e+00 -2.014316860e+00 4.06 -2.819007538e+00 -2.341636866e+00 -1.777575367e+00 4.08 -2.828883901e+00 -2.267255957e+00 -1.566013406e+00 4.10 -2.840808047e+00 -2.198218846e+00 -1.391305310e+00 4.12 -2.854313400e+00 -2.132583764e+00 -1.264679172e+00 4.14 -2.866579339e+00 -2.072078802e+00 -1.180509060e+00 4.16 -2.874062927e+00 -2.018765313e+00 -1.126675131e+00 4.18 -2.873628114e+00 -1.976546457e+00 -1.087559529e+00 4.20 -2.862586463e+00 -1.946753798e+00 -1.045009673e+00 4.22 -2.839891102e+00 -1.933404486e+00 -9.899924546e-01 4.24 -2.805846419e+00 -1.940770631e+00 -9.299012937e-01 4.26 -2.763979316e+00 -1.966711184e+00 -8.796566839e-01 4.28 -2.719435185e+00 -2.007205118e+00 -8.660472373e-01 4.30 -2.677498106e+00 -2.058365928e+00 -9.087318377e-01 4.32 -2.642337203e+00 -2.116806084e+00 -1.004863584e+00 4.34 -2.615605682e+00 -2.179361722e+00 -1.138944977e+00 4.36 -2.597876390e+00 -2.243480494e+00 -1.290334687e+00 4.38 -2.585872688e+00 -2.306687113e+00 -1.439734268e+00 4.40 -2.574134066e+00 -2.366133327e+00 -1.579398765e+00 4.42 -2.557333468e+00 -2.419185248e+00 -1.709261282e+00 4.44 -2.532920436e+00 -2.464269558e+00 -1.827106063e+00 4.46 -2.499771579e+00 -2.500206906e+00 -1.929871120e+00 4.48 -2.457476142e+00 -2.527499903e+00 -2.017507782e+00 4.50 -2.409311771e+00 -2.549313327e+00 -2.094859077e+00 4.52 -2.360769181e+00 -2.568916421e+00 -2.166675433e+00 4.54 -2.315659357e+00 -2.589525933e+00 -2.237194370e+00 4.56 -2.273580192e+00 -2.614299552e+00 -2.310234836e+00 4.58 -2.233402316e+00 -2.645706723e+00 -2.389155399e+00 4.60 -2.193587001e+00 -2.684615414e+00 -2.476582585e+00 4.62 -2.150252551e+00 -2.728699437e+00 -2.570295951e+00 4.64 -2.098812160e+00 -2.773168355e+00 -2.664421560e+00 4.66 -2.042304550e+00 -2.813322185e+00 -2.753666056e+00 4.68 -1.987986106e+00 -2.844751156e+00 -2.833359850e+00 4.70 -1.944476833e+00 -2.864275001e+00 -2.899327646e+00 4.72 -1.921357741e+00 -2.870124019e+00 -2.947679801e+00 4.74 -1.927129311e+00 -2.861188068e+00 -2.975504807e+00 4.76 -1.959361554e+00 -2.840152295e+00 -2.985321735e+00 4.78 -2.002234718e+00 -2.811349471e+00 -2.981780091e+00 4.80 -2.042700958e+00 -2.779067607e+00 -2.969371564e+00 4.82 -2.069222524e+00 -2.746050761e+00 -2.952538753e+00 4.84 -2.069791701e+00 -2.713790050e+00 -2.935767961e+00 4.86 -2.035728358e+00 -2.683754947e+00 -2.923586537e+00 4.88 -1.972385706e+00 -2.656362516e+00 -2.919012697e+00 4.90 -1.890140982e+00 -2.628887680e+00 -2.920728560e+00 4.92 -1.798034521e+00 -2.598374771e+00 -2.926500326e+00 4.94 -1.704613835e+00 -2.565666798e+00 -2.934064079e+00 4.96 -1.623412676e+00 -2.533575424e+00 -2.941135343e+00 4.98 -1.566073669e+00 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