# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = Mo # 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 nan nan nan 4.196258947e+02 nan 0.80 nan nan nan nan nan nan nan nan 3.867545901e+02 nan 0.82 nan nan nan nan nan nan nan nan 3.570115979e+02 nan 0.84 nan nan nan nan nan 2.849534268e+02 nan nan 3.301646451e+02 nan 0.86 nan nan nan nan nan 2.636374416e+02 nan nan 3.058570543e+02 nan 0.88 nan nan nan nan nan 2.441615034e+02 nan nan 2.836381945e+02 nan 0.90 nan nan nan nan nan 2.265773563e+02 nan nan 2.634504214e+02 nan 0.92 nan nan nan nan nan 2.101115838e+02 nan nan 2.449579328e+02 nan 0.94 nan nan nan 4.573294911e+02 4.570660216e+02 1.949337502e+02 nan nan 2.279650023e+02 3.138253925e+02 0.96 nan 2.912811440e+02 nan 4.273121957e+02 4.270854907e+02 1.809683700e+02 2.968205201e+02 nan 2.124120530e+02 2.928341084e+02 0.98 nan 2.714886706e+02 nan 3.995717668e+02 3.994237149e+02 1.680977551e+02 2.773962696e+02 nan 1.980880202e+02 2.733438568e+02 1.00 nan 2.535989340e+02 nan 3.738594484e+02 3.737810836e+02 1.558760054e+02 2.593753672e+02 nan 1.847298683e+02 2.554936297e+02 1.02 nan 2.371509788e+02 nan 3.495306013e+02 3.495777107e+02 1.449737526e+02 2.426481008e+02 nan 1.724219865e+02 2.390080178e+02 1.04 nan 2.219829313e+02 nan 3.274731269e+02 3.274970535e+02 1.349442283e+02 2.272324649e+02 nan 1.609692002e+02 2.243152636e+02 1.06 nan 2.080680205e+02 nan 3.072908544e+02 3.072560187e+02 1.254304087e+02 2.131625454e+02 2.883172107e+02 1.503305915e+02 2.107357611e+02 1.08 2.892878550e+02 1.952774972e+02 2.626942214e+02 2.888036264e+02 2.887329093e+02 1.162373611e+02 2.003731404e+02 2.708494996e+02 1.401110795e+02 1.978085257e+02 1.10 2.721928827e+02 1.834520474e+02 2.469074530e+02 2.718867599e+02 2.718947391e+02 1.078779204e+02 1.883301616e+02 2.546240192e+02 1.307971674e+02 1.856365728e+02 1.12 2.560708609e+02 1.724384710e+02 2.323071472e+02 2.560779989e+02 2.561267251e+02 1.001383963e+02 1.770679579e+02 2.395060133e+02 1.221596598e+02 1.744490284e+02 1.14 2.409028980e+02 1.622858471e+02 2.187408089e+02 2.411391288e+02 2.412040473e+02 9.293665024e+01 1.664496848e+02 2.253522321e+02 1.141602974e+02 1.636743465e+02 1.16 2.270289006e+02 1.528308148e+02 2.062264096e+02 2.273754720e+02 2.274705185e+02 8.630553115e+01 1.564592594e+02 2.123195218e+02 1.067010162e+02 1.537305730e+02 1.18 2.141616907e+02 1.440786698e+02 1.944628086e+02 2.145485949e+02 2.146457452e+02 8.020910602e+01 1.470256982e+02 2.002689250e+02 9.964271956e+01 1.445093663e+02 1.20 2.022316323e+02 1.359292154e+02 1.834950275e+02 2.025263902e+02 2.025861130e+02 7.456066413e+01 1.379350435e+02 1.892177079e+02 9.320232520e+01 1.359311727e+02 1.22 1.912843667e+02 1.283799592e+02 1.733785033e+02 1.912741825e+02 1.912987268e+02 6.935558100e+01 1.296711902e+02 1.789626868e+02 8.719260595e+01 1.277809527e+02 1.24 1.809465507e+02 1.212280758e+02 1.639414509e+02 1.807399495e+02 1.807284030e+02 6.450931769e+01 1.221011569e+02 1.692361092e+02 8.156780830e+01 1.198631386e+02 1.26 1.713268118e+02 1.144597219e+02 1.552488750e+02 1.710823546e+02 1.710189998e+02 5.993143675e+01 1.151079076e+02 1.601575576e+02 7.629362107e+01 1.125620919e+02 1.28 1.623714924e+02 1.079570555e+02 1.473096532e+02 1.621011482e+02 1.619775199e+02 5.564118576e+01 1.085882447e+02 1.516678145e+02 7.132301949e+01 1.058033554e+02 1.30 1.538550070e+02 1.017975932e+02 1.398377691e+02 1.536133992e+02 1.534872676e+02 5.167982292e+01 1.023614138e+02 1.436093481e+02 6.662234210e+01 9.956000681e+01 1.32 1.457789080e+02 9.591510518e+01 1.325732444e+02 1.456101995e+02 1.455285251e+02 4.795343268e+01 9.658666232e+01 1.359236677e+02 6.212018889e+01 9.375494646e+01 1.34 1.381405935e+02 9.046814632e+01 1.256502053e+02 1.380817261e+02 1.380292927e+02 4.444909275e+01 9.107098062e+01 1.286921349e+02 5.794304024e+01 8.829407431e+01 1.36 1.309031167e+02 8.530164220e+01 1.191646245e+02 1.309738441e+02 1.309428557e+02 4.119284399e+01 8.580160449e+01 1.219308608e+02 5.401827939e+01 8.311079484e+01 1.38 1.241296657e+02 8.042858484e+01 1.130749738e+02 1.242863175e+02 1.242852190e+02 3.819959346e+01 8.076868944e+01 1.156362108e+02 5.033089628e+01 7.824189866e+01 1.40 1.178032103e+02 7.575575475e+01 1.070645548e+02 1.180103860e+02 1.180613636e+02 3.541759729e+01 7.596004230e+01 1.097612768e+02 4.683420141e+01 7.367331740e+01 1.42 1.118505894e+02 7.127520430e+01 1.013957366e+02 1.121024663e+02 1.122141985e+02 3.280700134e+01 7.131056293e+01 1.042197920e+02 4.345648129e+01 6.938201446e+01 1.44 1.062903825e+02 6.679907638e+01 9.597604639e+01 1.065431626e+02 1.066883255e+02 3.030398026e+01 6.703201133e+01 9.902489051e+01 4.017588250e+01 6.535023965e+01 1.46 1.011620440e+02 6.286030904e+01 9.090469212e+01 1.012965554e+02 1.014220702e+02 2.796312607e+01 6.304810179e+01 9.413193341e+01 3.713420811e+01 6.156137476e+01 1.48 9.633426700e+01 5.904074057e+01 8.615159938e+01 9.629770575e+01 9.636945850e+01 2.580113165e+01 5.934122950e+01 8.945427684e+01 3.426638177e+01 5.797416892e+01 1.50 9.167205227e+01 5.528143857e+01 8.158313890e+01 9.153042770e+01 9.154998278e+01 2.377662077e+01 5.591146147e+01 8.493510239e+01 3.156921598e+01 5.452972566e+01 1.52 8.712102197e+01 5.168412013e+01 7.708365893e+01 8.697275321e+01 8.696681505e+01 2.188606327e+01 5.263450229e+01 8.056749491e+01 2.906250252e+01 5.117076817e+01 1.54 8.276314883e+01 4.831460006e+01 7.295595077e+01 8.263324101e+01 8.261952826e+01 2.014365164e+01 4.950441690e+01 7.637878872e+01 2.669708683e+01 4.793872182e+01 1.56 7.860756293e+01 4.510793009e+01 6.903990994e+01 7.848995788e+01 7.846398252e+01 1.851496183e+01 4.641789179e+01 7.223886797e+01 2.442009369e+01 4.480921837e+01 1.58 7.461905442e+01 4.188879052e+01 6.533352980e+01 7.450567640e+01 7.445454945e+01 1.699511247e+01 4.337385793e+01 6.837612289e+01 2.225208942e+01 4.180489578e+01 1.60 7.070912182e+01 3.889963434e+01 6.180785759e+01 7.065232648e+01 7.058636558e+01 1.557486685e+01 4.041744301e+01 6.465618969e+01 2.022730670e+01 3.895541207e+01 1.62 6.661010844e+01 3.604857553e+01 5.821115254e+01 6.664454384e+01 6.656722103e+01 1.414277984e+01 3.747709317e+01 6.099556696e+01 1.827177227e+01 3.613644993e+01 1.64 6.299003691e+01 3.342937017e+01 5.489587007e+01 6.308168985e+01 6.299388427e+01 1.286983096e+01 3.473795224e+01 5.759354450e+01 1.650151148e+01 3.358650305e+01 1.66 5.959233393e+01 3.099813342e+01 5.171189503e+01 5.969086121e+01 5.960538464e+01 1.166695520e+01 3.205730315e+01 5.432860963e+01 1.481763797e+01 3.109831521e+01 1.68 5.640561246e+01 2.869350055e+01 4.864341773e+01 5.643921314e+01 5.636802337e+01 1.051187822e+01 2.952394173e+01 5.117201801e+01 1.321526787e+01 2.870709339e+01 1.70 5.332569375e+01 2.644464850e+01 4.565834526e+01 5.328033194e+01 5.323112827e+01 9.368767146e+00 2.712227458e+01 4.800681530e+01 1.169891140e+01 2.642001068e+01 1.72 5.024172863e+01 2.425616265e+01 4.279845259e+01 5.017233041e+01 5.015003161e+01 8.261259438e+00 2.484576695e+01 4.490319779e+01 1.025209404e+01 2.420484004e+01 1.74 4.718581128e+01 2.214388003e+01 4.010283260e+01 4.712222229e+01 4.712321396e+01 7.213727326e+00 2.270086780e+01 4.199453910e+01 8.863643850e+00 2.207210761e+01 1.76 4.400767054e+01 2.008601426e+01 3.741518949e+01 4.394972256e+01 4.397138992e+01 6.157671274e+00 2.062017273e+01 3.914623372e+01 7.498006785e+00 1.993706026e+01 1.78 4.117748026e+01 1.815284427e+01 3.499576346e+01 4.114077211e+01 4.118706610e+01 5.244685847e+00 1.872940236e+01 3.651060751e+01 6.283107196e+00 1.804091531e+01 1.80 3.846040311e+01 1.631761098e+01 3.260487464e+01 3.846965456e+01 3.854166473e+01 4.385506883e+00 1.691422521e+01 3.401614609e+01 5.152001468e+00 1.626783114e+01 1.82 3.589297214e+01 1.457354179e+01 3.024202828e+01 3.592349039e+01 3.600418167e+01 3.447137112e+00 1.517556905e+01 3.164001626e+01 3.938378262e+00 1.463157964e+01 1.84 3.346218208e+01 1.289223408e+01 2.797801230e+01 3.350107652e+01 3.357712478e+01 2.546299816e+00 1.352861542e+01 2.936512276e+01 2.820581434e+00 1.311143158e+01 1.86 3.114160870e+01 1.127100357e+01 2.583333214e+01 3.119280453e+01 3.125702289e+01 1.895953487e+00 1.196671563e+01 2.719938856e+01 1.959002744e+00 1.167755523e+01 1.88 2.891807484e+01 9.732819513e+00 2.378589674e+01 2.899390878e+01 2.904348896e+01 1.334721842e+00 1.048798851e+01 2.515211336e+01 1.180763975e+00 1.031437851e+01 1.90 2.682753773e+01 8.299412872e+00 2.180858256e+01 2.691976773e+01 2.695477057e+01 7.810955654e-01 9.088459034e+00 2.323127390e+01 4.626254691e-01 9.048902533e+00 1.92 2.486756336e+01 6.864930894e+00 1.989942679e+01 2.496248785e+01 2.498882787e+01 2.720987674e-01 7.768404190e+00 2.142087036e+01 -1.774137851e-01 7.870224475e+00 1.94 2.301207056e+01 5.481870963e+00 1.806199924e+01 2.310207619e+01 2.312991379e+01 -1.907398558e-01 6.483143140e+00 1.968816849e+01 -7.553013158e-01 6.757658773e+00 1.96 2.123957299e+01 4.371443680e+00 1.630653244e+01 2.132843339e+01 2.136112098e+01 -6.223942675e-01 5.156867829e+00 1.801003618e+01 -1.285761299e+00 5.576736400e+00 1.98 1.954489401e+01 3.394680319e+00 1.465166755e+01 1.961981632e+01 1.965088716e+01 -1.020556701e+00 4.029276300e+00 1.638240220e+01 -1.775620201e+00 4.393828020e+00 2.00 1.793629039e+01 2.455410939e+00 1.311443666e+01 1.796478132e+01 1.797965676e+01 -1.381296707e+00 3.087501987e+00 1.481338910e+01 -2.223333025e+00 3.441831101e+00 2.02 1.639425647e+01 1.574034567e+00 1.168709144e+01 1.636339211e+01 1.635996226e+01 -1.706355079e+00 2.198510586e+00 1.329710375e+01 -2.630518881e+00 2.614431182e+00 2.04 1.488126359e+01 7.528839705e-01 1.033500942e+01 1.480500295e+01 1.478936216e+01 -2.007250003e+00 1.387581070e+00 1.183166739e+01 -2.998423353e+00 1.810687160e+00 2.06 1.337634800e+01 -2.858894950e-02 9.034812382e+00 1.328573846e+01 1.326573433e+01 -2.298748718e+00 6.675523635e-01 1.040698234e+01 -3.330168774e+00 1.041715029e+00 2.08 1.188501980e+01 -7.702475165e-01 7.689797371e+00 1.181273653e+01 1.179325961e+01 -2.587849530e+00 1.132275241e-02 9.046354061e+00 -3.631723544e+00 3.183548320e-01 2.10 1.046162274e+01 -1.461609512e+00 6.311743289e+00 1.041332330e+01 1.039025137e+01 -2.863475492e+00 -5.962366963e-01 7.705566537e+00 -3.904754605e+00 -3.364102136e-01 2.12 9.128309678e+00 -2.096820421e+00 5.145461075e+00 9.097311393e+00 9.066573522e+00 -3.123294096e+00 -1.165877012e+00 6.328364778e+00 -4.154739661e+00 -9.241900393e-01 2.14 7.829920857e+00 -2.674233548e+00 4.131774597e+00 7.794587346e+00 7.747734454e+00 -3.365976773e+00 -1.706703615e+00 5.150727648e+00 -4.385830723e+00 -1.451363195e+00 2.16 6.484944556e+00 -3.202728614e+00 3.154323200e+00 6.439700916e+00 6.384735101e+00 -3.598177461e+00 -2.219307011e+00 4.144033911e+00 -4.596329662e+00 -1.931567464e+00 2.18 5.302059622e+00 -3.688137660e+00 2.229179686e+00 5.260426812e+00 5.212368261e+00 -3.826147445e+00 -2.701344324e+00 3.184449897e+00 -4.784551550e+00 -2.378777839e+00 2.20 4.282477138e+00 -4.130673656e+00 1.362810373e+00 4.252625206e+00 4.213185224e+00 -4.050861760e+00 -3.139996416e+00 2.293210940e+00 -4.949361006e+00 -2.802932351e+00 2.22 3.303155020e+00 -4.520997319e+00 5.623085454e-01 3.293478066e+00 3.264717781e+00 -4.250113463e+00 -3.532948451e+00 1.485214770e+00 -5.087949530e+00 -3.194255008e+00 2.24 2.387561040e+00 -4.860887325e+00 -1.754799043e-01 2.397637885e+00 2.379875673e+00 -4.416674793e+00 -3.887354949e+00 7.409725637e-01 -5.200864023e+00 -3.549083580e+00 2.26 1.570848433e+00 -5.162873707e+00 -8.547074727e-01 1.590068831e+00 1.579266909e+00 -4.552816970e+00 -4.211671962e+00 3.981638756e-02 -5.290715340e+00 -3.866213681e+00 2.28 8.472399003e-01 -5.437048880e+00 -1.478212879e+00 8.595993718e-01 8.512148564e-01 -4.663406973e+00 -4.511794884e+00 -6.183279151e-01 -5.363996646e+00 -4.144307552e+00 2.30 1.897655194e-01 -5.685157604e+00 -2.046658698e+00 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