# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Mendelev-M-I--Ni-Al # implementation = 2022--Mendelev-M-I--Ni-Al--LAMMPS--ipr1 # composition = Al # 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 2022-10-04 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 nan nan 0.80 nan nan nan nan nan nan nan nan 1.372747639e+06 nan 0.82 nan nan nan nan nan nan nan nan 1.255473467e+06 nan 0.84 nan nan nan nan nan nan nan nan 1.149129775e+06 nan 0.86 nan nan nan nan nan 8.793020585e+05 nan nan 1.052475579e+06 nan 0.88 nan nan nan nan nan 8.029350890e+05 nan nan 9.644350160e+05 nan 0.90 nan nan nan nan nan 7.332319343e+05 nan nan 8.840713556e+05 nan 0.92 nan nan nan nan nan 6.694833328e+05 nan nan 8.105673996e+05 nan 0.94 nan nan nan nan nan 6.110697823e+05 nan nan 7.432086958e+05 nan 0.96 nan nan nan nan nan 5.574476738e+05 nan nan 6.813686587e+05 nan 0.98 nan nan nan 1.418606750e+06 1.418607960e+06 5.081386578e+05 nan nan 6.244965746e+05 9.244524894e+05 1.00 nan 8.539296525e+05 nan 1.319260766e+06 1.319261898e+06 4.627205834e+05 8.699943031e+05 nan 5.721061678e+05 8.543012887e+05 1.02 nan 7.891857607e+05 nan 1.227571138e+06 1.227571924e+06 4.208194075e+05 8.043344548e+05 nan 5.237664422e+05 7.895629446e+05 1.04 nan 7.293451989e+05 nan 1.142815563e+06 1.142816042e+06 3.821027726e+05 7.436467083e+05 nan 4.790945773e+05 7.297275284e+05 1.06 nan 6.739539378e+05 nan 1.064352138e+06 1.064352536e+06 3.462750103e+05 6.874703016e+05 nan 4.377504079e+05 6.743414176e+05 1.08 nan 6.226073195e+05 nan 9.916094148e+05 9.916100023e+05 3.130724179e+05 6.353954975e+05 nan 3.994310374e+05 6.230002528e+05 1.10 nan 5.749442743e+05 nan 9.240770624e+05 9.240780164e+05 2.822598564e+05 5.870563040e+05 8.558453990e+05 3.638662002e+05 5.753430102e+05 1.12 8.612961233e+05 5.306417447e+05 7.692672507e+05 8.612979674e+05 8.612992120e+05 2.536279880e+05 5.421252644e+05 7.966725912e+05 3.308143714e+05 5.310467627e+05 1.14 8.028594078e+05 4.894099526e+05 7.156130694e+05 8.028620383e+05 8.028632816e+05 2.269896774e+05 5.003087167e+05 7.415953555e+05 3.000593543e+05 4.898219870e+05 1.16 7.483988710e+05 4.509886733e+05 6.656116036e+05 7.484010873e+05 7.484019889e+05 2.021766990e+05 4.613428702e+05 6.902665760e+05 2.714071709e+05 4.514082072e+05 1.18 6.975831756e+05 4.151438410e+05 6.189583182e+05 6.975840503e+05 6.975844764e+05 1.790373795e+05 4.249904831e+05 6.423734593e+05 2.446830410e+05 4.155704784e+05 1.20 6.501132173e+05 3.816644620e+05 5.753778670e+05 6.501125563e+05 6.501126745e+05 1.574345094e+05 3.910373456e+05 5.976338692e+05 2.197290448e+05 3.820970121e+05 1.22 6.057183393e+05 3.503597523e+05 5.346216898e+05 6.057168643e+05 6.057169977e+05 1.372440866e+05 3.592896251e+05 5.557931448e+05 1.964022927e+05 3.507971327e+05 1.24 5.641538932e+05 3.210571092e+05 4.964653357e+05 5.641527626e+05 5.641531870e+05 1.183538679e+05 3.295718952e+05 5.166213217e+05 1.745734020e+05 3.214986193e+05 1.26 5.251988379e+05 2.936000644e+05 4.607060911e+05 5.251989925e+05 5.251998851e+05 1.006622033e+05 3.017252144e+05 4.799102936e+05 1.541249987e+05 2.940452888e+05 1.28 4.886531040e+05 2.678465727e+05 4.271599592e+05 4.886548716e+05 4.886562749e+05 8.407684640e+04 2.756054283e+05 4.454713810e+05 1.349504723e+05 2.682955922e+05 1.30 4.543348983e+05 2.436674673e+05 3.956594876e+05 4.543380215e+05 4.543397871e+05 6.851383685e+04 2.510816170e+05 4.131328481e+05 1.169529713e+05 2.441211351e+05 1.32 4.220783867e+05 2.209453181e+05 3.660523471e+05 4.220820422e+05 4.220839029e+05 5.389672540e+04 2.280348623e+05 3.827380773e+05 1.000444188e+05 2.214047606e+05 1.34 3.917321137e+05 1.995730565e+05 3.381996164e+05 3.917352065e+05 3.917368594e+05 4.015584167e+04 2.063570640e+05 3.541439527e+05 8.414462825e+04 2.000392646e+05 1.36 3.631574199e+05 1.794529018e+05 3.119742619e+05 3.631591663e+05 3.631603802e+05 2.874553755e+04 1.859495950e+05 3.272196039e+05 6.918050235e+04 1.799264138e+05 1.38 3.362274536e+05 1.604953391e+05 2.872600321e+05 3.362276140e+05 3.362282740e+05 2.052969921e+04 1.667220846e+05 3.018454200e+05 5.508531292e+04 1.609761479e+05 1.40 3.108260258e+05 1.426182849e+05 2.639503256e+05 3.108248723e+05 3.108249944e+05 1.462148415e+04 1.485914099e+05 2.779120227e+05 4.179794807e+04 1.431060321e+05 1.42 2.868466289e+05 1.257465876e+05 2.419471594e+05 2.868447834e+05 2.868445508e+05 1.037969580e+04 1.314811448e+05 2.553191898e+05 3.034311707e+04 1.262406967e+05 1.44 2.641916354e+05 1.098114105e+05 2.211604717e+05 2.641898391e+05 2.641895498e+05 7.340677146e+03 1.153210525e+05 2.339749768e+05 2.196010071e+04 1.103111961e+05 1.46 2.427714428e+05 9.474949520e+04 2.015076145e+05 2.427703754e+05 2.427703362e+05 5.169005311e+03 1.000465875e+05 2.137950035e+05 1.585153476e+04 9.525429600e+04 1.48 2.225037129e+05 8.050269130e+04 1.829129004e+05 2.225038561e+05 2.225042948e+05 3.621987377e+03 8.559842662e+04 1.947017562e+05 1.140741669e+04 8.101184828e+04 1.50 2.033127733e+05 6.701747400e+04 1.653069474e+05 2.033143015e+05 2.033153287e+05 2.524035627e+03 7.192200859e+04 1.766239753e+05 8.180640005e+03 6.753032047e+04 1.52 1.851290332e+05 5.424441360e+04 1.486258559e+05 1.851317572e+05 1.851333649e+05 1.748164476e+03 5.896706453e+04 1.594959996e+05 5.843322019e+03 5.476041676e+04 1.54 1.678881962e+05 4.213775731e+04 1.328106504e+05 1.678917127e+05 1.678938087e+05 1.202624768e+03 4.668721214e+04 1.432571413e+05 4.155035186e+03 4.265669099e+04 1.56 1.515307699e+05 3.147721932e+04 1.178067463e+05 1.515346103e+05 1.515370372e+05 8.212203302e+02 3.527310449e+04 1.278512529e+05 2.939556731e+03 3.191143148e+04 1.58 1.360016735e+05 2.344169278e+04 1.035636637e+05 1.360053940e+05 1.360079410e+05 5.562949881e+02 2.633571968e+04 1.132263537e+05 2.067810195e+03 2.378748196e+04 1.60 1.212498449e+05 1.741906770e+04 9.003468819e+04 1.212530210e+05 1.212554389e+05 3.736304503e+02 1.962273160e+04 9.933419921e+04 1.445337940e+03 1.769440558e+04 1.62 1.072278421e+05 1.291100380e+04 7.717636092e+04 1.072301167e+05 1.072321565e+05 2.487315849e+02 1.458655477e+04 8.612997574e+04 1.003100666e+03 1.313021578e+04 1.64 9.389153522e+04 9.542013225e+03 6.494816229e+04 9.389269293e+04 9.389415942e+04 1.641290459e+02 1.081392987e+04 7.357202437e+04 6.907208930e+02 9.716458894e+03 1.66 8.119990189e+04 7.029105857e+03 5.331234258e+04 8.119989844e+04 8.120069802e+04 1.074211582e+02 7.992830343e+03 6.162162065e+04 4.715133866e+02 7.167776248e+03 1.68 6.911482141e+04 5.158977813e+03 4.223375743e+04 6.911378343e+04 6.911393582e+04 6.985194666e+01 5.887630291e+03 5.024280487e+04 3.188304160e+02 5.269002576e+03 1.70 5.760090113e+04 3.770852385e+03 3.233338533e+04 5.759906322e+04 5.759867270e+04 4.528035610e+01 4.320421717e+03 3.940492348e+04 2.133757809e+02 3.857926327e+03 1.72 4.662518349e+04 2.743588337e+03 2.468326847e+04 4.662287674e+04 4.662211589e+04 2.942972577e+01 3.156930916e+03 3.018714711e+04 1.412297335e+02 2.812297355e+03 1.74 3.629651804e+04 1.985976521e+03 1.880892359e+04 3.629434884e+04 3.629350845e+04 1.934770364e+01 2.295877627e+03 2.308827538e+04 9.239586375e+01 2.040030051e+03 1.76 2.793755603e+04 1.429407736e+03 1.430288017e+04 2.793613191e+04 2.793552105e+04 1.301829387e+01 1.660929587e+03 1.762608038e+04 5.973326399e+01 1.471810608e+03 1.78 2.146875893e+04 1.022333117e+03 1.085082753e+04 2.146815157e+04 2.146784826e+04 9.082614530e+00 1.194627286e+03 1.342785714e+04 3.817275413e+01 1.055510167e+03 1.80 1.646728898e+04 7.260792309e+02 8.210250559e+03 1.646740449e+04 1.646740253e+04 6.639378289e+00 8.537571072e+02 1.020541048e+04 2.414604283e+01 7.519755351e+02 1.82 1.260468220e+04 5.117038753e+02 6.193990042e+03 1.260531021e+04 1.260555144e+04 5.102320377e+00 6.058629883e+02 7.735822846e+03 1.517013392e+01 5.318533899e+02 1.84 9.625629204e+03 3.575588264e+02 4.657601320e+03 9.626524858e+03 9.626929314e+03 4.098757165e+00 4.266266945e+02 5.846637332e+03 9.515620262e+00 3.731845470e+02 1.86 7.331601946e+03 2.474978209e+02 3.489629188e+03 7.332562000e+03 7.333050989e+03 3.398420751e+00 2.978699735e+02 4.404442790e+03 6.001014139e+00 2.595836368e+02 1.88 5.568240670e+03 1.695268119e+02 2.604104991e+03 5.569129088e+03 5.569636440e+03 2.863891146e+00 2.060422730e+02 3.306068949e+03 3.832335005e+00 1.788627410e+02 1.90 4.215552136e+03 1.147693427e+02 1.934754086e+03 4.216294134e+03 4.216770801e+03 2.416586372e+00 1.410763224e+02 2.471768495e+03 2.486088182e+00 1.219875747e+02 1.92 3.180283718e+03 7.668449242e+01 1.430527836e+03 3.180854556e+03 3.181270595e+03 2.013993236e+00 9.552168549e+01 1.839940841e+03 1.625374760e+00 8.228835802e+01 1.94 2.390000197e+03 5.047677835e+01 1.052143038e+03 2.390409475e+03 2.390751825e+03 1.634894937e+00 6.388957975e+01 1.363045193e+03 1.039999666e+00 5.486412400e+01 1.96 1.788477562e+03 3.265118764e+01 7.693788589e+02 1.788751776e+03 1.789019277e+03 1.270445699e+00 4.215857481e+01 1.004430067e+03 6.040832291e-01 3.613337312e+01 1.98 1.332113397e+03 2.068429232e+01 5.590474851e+02 1.332283834e+03 1.332482988e+03 9.192541630e-01 2.740122545e+01 7.358763276e+02 2.467572370e-01 2.349555728e+01 2.00 9.871275573e+02 1.277838338e+01 4.033952007e+02 9.872243064e+02 9.873661407e+02 5.830035234e-01 1.750166385e+01 5.356915242e+02 -6.837374873e-02 1.507686256e+01 2.02 7.273823302e+02 7.632011401e+00 2.888595069e+02 7.274316793e+02 7.275292225e+02 2.633117709e-01 1.094323584e+01 3.872316393e+02 -3.578667105e-01 9.539494001e+00 2.04 5.326852504e+02 4.327180059e+00 2.051064854e+02 5.327082688e+02 5.327744233e+02 -3.864398815e-02 6.649460780e+00 2.777541886e+02 -6.276632439e-01 5.938611108e+00 2.06 3.874652443e+02 2.226279635e+00 1.442858139e+02 3.874771087e+02 3.875232251e+02 -3.221715675e-01 3.865033443e+00 1.975281642e+02 -8.790830236e-01 3.615493962e+00 2.08 2.797400078e+02 8.934050146e-01 1.004541831e+02 2.797501038e+02 2.797852390e+02 -5.870749723e-01 2.067488876e+00 1.391437825e+02 -1.112529703e+00 2.118065837e+00 2.10 2.003103083e+02 3.636073097e-02 6.912936476e+01 2.003235843e+02 2.003542912e+02 -8.336597215e-01 9.068718374e-01 9.697741819e+01 -1.328881098e+00 1.141642678e+00 2.12 1.421328688e+02 -5.359492369e-01 4.694595267e+01 1.421513644e+02 1.421818355e+02 -1.062571559e+00 1.443331116e-01 6.677741218e+01 -1.529417831e+00 4.851605385e-01 2.14 9.983227499e+01 -9.443352430e-01 3.138992659e+01 9.985613294e+01 9.988840627e+01 -1.274622535e+00 -3.782352893e-01 4.534525490e+01 -1.715465361e+00 1.922917446e-02 2.16 6.932083764e+01 -1.261897780e+00 2.059425488e+01 6.934913514e+01 6.938358285e+01 -1.470714138e+00 -7.611121194e-01 3.030875486e+01 -1.887876405e+00 -3.370479489e-01 2.18 4.750323681e+01 -1.530277747e+00 1.318191458e+01 4.753454783e+01 4.757045594e+01 -1.651723137e+00 -1.065319581e+00 1.988166820e+01 -2.047101246e+00 -6.323151767e-01 2.20 3.204731685e+01 -1.771048865e+00 8.145380272e+00 3.207994950e+01 3.211594488e+01 -1.818456319e+00 -1.325568262e+00 1.273440500e+01 -2.193736365e+00 -8.940187367e-01 2.22 2.123161724e+01 -1.990533147e+00 4.771466824e+00 2.126384814e+01 2.129828083e+01 -1.963093795e+00 -1.550884651e+00 7.900354242e+00 -2.321915620e+00 -1.123634051e+00 2.24 1.376804532e+01 -2.190212233e+00 2.544715428e+00 1.379823193e+01 1.382945258e+01 -2.082301171e+00 -1.744992148e+00 4.675135881e+00 -2.429052761e+00 -1.321759649e+00 2.26 8.679345575e+00 -2.372329053e+00 1.083279980e+00 8.705994061e+00 8.732529087e+00 -2.182475042e+00 -1.916125111e+00 2.544228807e+00 -2.519758647e+00 -1.499307406e+00 2.28 5.250078480e+00 -2.537980758e+00 1.205099966e-01 5.271928235e+00 5.292578464e+00 -2.268590806e+00 -2.068912519e+00 1.142904723e+00 -2.597531783e+00 -1.662558971e+00 2.30 2.962153350e+00 -2.688136705e+00 -5.261065572e-01 2.978174053e+00 2.992054875e+00 -2.344328621e+00 -2.206423063e+00 2.168247490e-01 -2.664997007e+00 -1.814932952e+00 2.32 1.444789419e+00 -2.823679696e+00 -9.782742247e-01 1.454149007e+00 1.460686859e+00 -2.412181033e+00 -2.330975891e+00 -4.081339391e-01 -2.724085383e+00 -1.958510552e+00 2.34 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