# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--LAMMPS--ipr1 # composition = Nb # 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 1.781541361e+02 nan nan nan nan 0.68 nan nan nan nan nan 1.686287531e+02 nan nan nan nan 0.70 nan nan nan nan nan 1.595627695e+02 nan nan 3.106812793e+02 nan 0.72 nan nan nan nan nan 1.509345695e+02 nan nan 2.934647000e+02 nan 0.74 nan nan nan nan nan 1.427235600e+02 nan nan 2.771205298e+02 nan 0.76 nan nan nan nan nan 1.349101229e+02 nan nan 2.616062625e+02 nan 0.78 nan 5.437125681e+02 nan nan nan 1.274755683e+02 4.244301044e+02 nan 2.468814250e+02 3.173679554e+02 0.80 nan 5.161018775e+02 nan nan nan 1.204020904e+02 4.027291447e+02 nan 2.329074811e+02 3.012570273e+02 0.82 nan 4.897751160e+02 nan nan nan 1.136727256e+02 3.820465364e+02 nan 2.196477403e+02 2.858919351e+02 0.84 nan 4.646756359e+02 5.515801051e+02 nan nan 1.072713113e+02 3.623365382e+02 nan 2.070672706e+02 2.712395708e+02 0.86 5.118446495e+02 4.407492009e+02 5.257601291e+02 5.118443636e+02 5.118440776e+02 1.011824486e+02 3.435554127e+02 4.934766870e+02 1.951328150e+02 2.572682671e+02 0.88 4.888795857e+02 4.179438860e+02 5.010477835e+02 4.888791361e+02 4.888786864e+02 9.539146448e+01 3.256613409e+02 4.708067633e+02 1.838127120e+02 2.439477349e+02 0.90 4.668552672e+02 3.962099822e+02 4.773979534e+02 4.668546611e+02 4.668540551e+02 8.988437785e+01 3.086143390e+02 4.490865375e+02 1.730768202e+02 2.312490050e+02 0.92 4.457351849e+02 3.754999043e+02 4.547672979e+02 4.457344292e+02 4.457336735e+02 8.464786574e+01 2.923761794e+02 4.282783321e+02 1.628964455e+02 2.191443707e+02 0.94 4.254841960e+02 3.557681031e+02 4.331141822e+02 4.254832971e+02 4.254823981e+02 7.966923193e+01 2.769103151e+02 4.083459112e+02 1.532442728e+02 2.076073337e+02 0.96 4.060684741e+02 3.369709805e+02 4.123986126e+02 4.060674380e+02 4.060664018e+02 7.493637676e+01 2.621818067e+02 3.892544266e+02 1.440943001e+02 1.966125518e+02 0.98 3.874554618e+02 3.190668083e+02 3.925821735e+02 3.874542940e+02 3.874531263e+02 7.043776854e+01 2.481572533e+02 3.709703664e+02 1.354217760e+02 1.861357893e+02 1.00 3.696138241e+02 3.020156502e+02 3.736279672e+02 3.696125300e+02 3.696112360e+02 6.616241627e+01 2.348047253e+02 3.534615052e+02 1.272031403e+02 1.761538688e+02 1.02 3.525134040e+02 2.857792871e+02 3.555005548e+02 3.525119886e+02 3.525105733e+02 6.209984379e+01 2.220937011e+02 3.366968561e+02 1.194159671e+02 1.666446259e+02 1.04 3.361251795e+02 2.703211455e+02 3.381659010e+02 3.361236475e+02 3.361221155e+02 5.824006512e+01 2.099950059e+02 3.206466242e+02 1.120389110e+02 1.575868652e+02 1.06 3.204212219e+02 2.556062281e+02 3.215913193e+02 3.204195776e+02 3.204179334e+02 5.457356101e+01 1.984807530e+02 3.052821622e+02 1.050516551e+02 1.489603182e+02 1.08 3.053746559e+02 2.416010485e+02 3.057454207e+02 3.053729034e+02 3.053711510e+02 5.109125670e+01 1.875242885e+02 2.905759275e+02 9.843486246e+01 1.407456036e+02 1.10 2.909596208e+02 2.282735674e+02 2.905980628e+02 2.909577640e+02 2.909559073e+02 4.778450070e+01 1.771001370e+02 2.765014406e+02 9.217012916e+01 1.329241886e+02 1.12 2.771512335e+02 2.155931320e+02 2.761203023e+02 2.771492760e+02 2.771473185e+02 4.464504465e+01 1.671839508e+02 2.630332450e+02 8.623993977e+01 1.254783522e+02 1.14 2.639255523e+02 2.035304180e+02 2.622843485e+02 2.639234974e+02 2.639214425e+02 4.166502415e+01 1.577524609e+02 2.501468694e+02 8.062762501e+01 1.183911501e+02 1.16 2.512595425e+02 1.920573733e+02 2.490635183e+02 2.512573934e+02 2.512552442e+02 3.883694056e+01 1.487834298e+02 2.378187898e+02 7.531732134e+01 1.116463811e+02 1.18 2.391310428e+02 1.811471648e+02 2.364321937e+02 2.391288024e+02 2.391265620e+02 3.615364362e+01 1.402556068e+02 2.260263945e+02 7.029393253e+01 1.052285548e+02 1.20 2.275187334e+02 1.707741269e+02 2.243657804e+02 2.275164044e+02 2.275140755e+02 3.360831502e+01 1.321486849e+02 2.147479497e+02 6.554309298e+01 9.912286077e+01 1.22 2.164021045e+02 1.609137124e+02 2.128406680e+02 2.163996896e+02 2.163972747e+02 3.119445265e+01 1.244432598e+02 2.039625658e+02 6.105113289e+01 9.331513923e+01 1.24 2.057614269e+02 1.515424449e+02 2.018341917e+02 2.057589285e+02 2.057564301e+02 2.890585575e+01 1.171207905e+02 1.936501663e+02 5.680504496e+01 8.779185269e+01 1.26 1.955777230e+02 1.426378741e+02 1.913245957e+02 1.955751433e+02 1.955725636e+02 2.673661066e+01 1.101635614e+02 1.837914567e+02 5.279245279e+01 8.254005902e+01 1.28 1.858327388e+02 1.341785321e+02 1.812909978e+02 1.858300800e+02 1.858274212e+02 2.468107737e+01 1.035546466e+02 1.743678947e+02 4.900158069e+01 7.754738565e+01 1.30 1.765089175e+02 1.261438916e+02 1.717133552e+02 1.765061815e+02 1.765034455e+02 2.273387662e+01 9.727787544e+01 1.653616624e+02 4.542122501e+01 7.280200481e+01 1.32 1.675893733e+02 1.185143265e+02 1.625724318e+02 1.675865619e+02 1.675837505e+02 2.088987770e+01 9.131779915e+01 1.567556384e+02 4.204072675e+01 6.829260992e+01 1.34 1.590578667e+02 1.112710731e+02 1.538497671e+02 1.590549817e+02 1.590520967e+02 1.914418685e+01 8.565965960e+01 1.485333713e+02 3.884994552e+01 6.400839297e+01 1.36 1.508987807e+02 1.043961940e+02 1.455276453e+02 1.508958237e+02 1.508928667e+02 1.749213612e+01 8.028935895e+01 1.406790548e+02 3.583923476e+01 5.993902285e+01 1.38 1.430970973e+02 9.787254258e+01 1.375890666e+02 1.430940698e+02 1.430910423e+02 1.592927288e+01 7.519343084e+01 1.331775026e+02 3.299941806e+01 5.607462467e+01 1.40 1.356383757e+02 9.168372934e+01 1.300177189e+02 1.356352791e+02 1.356321824e+02 1.445134978e+01 7.035901266e+01 1.260141254e+02 3.032176671e+01 5.240575992e+01 1.42 1.285087304e+02 8.581408984e+01 1.227979513e+02 1.285055659e+02 1.285024015e+02 1.305431520e+01 6.577381914e+01 1.191749079e+02 2.779797821e+01 4.892340753e+01 1.44 1.216948107e+02 8.024865361e+01 1.159147476e+02 1.216915797e+02 1.216883488e+02 1.173430417e+01 6.142611704e+01 1.126463867e+02 2.542015591e+01 4.561894572e+01 1.46 1.151837810e+02 7.497311451e+01 1.093537019e+02 1.151804846e+02 1.151771882e+02 1.048762970e+01 5.730470090e+01 1.064156300e+02 2.318078952e+01 4.248413464e+01 1.48 1.089633012e+02 6.997380232e+01 1.031009942e+02 1.089599405e+02 1.089565798e+02 9.310774528e+00 5.339886993e+01 1.004702166e+02 2.107273662e+01 3.951109977e+01 1.50 1.030215085e+02 6.523765551e+01 9.714336753e+01 1.030180845e+02 1.030146605e+02 8.200383318e+00 4.969840580e+01 9.479821685e+01 1.908920500e+01 3.669231603e+01 1.52 9.734699938e+01 6.075219514e+01 9.146810601e+01 9.734351302e+01 9.734002667e+01 7.153255148e+00 4.619355145e+01 8.938817358e+01 1.722373589e+01 3.402059258e+01 1.54 9.192881257e+01 5.650549985e+01 8.606301315e+01 9.192526476e+01 9.192171696e+01 6.166336404e+00 4.287499082e+01 8.422908428e+01 1.547018792e+01 3.148905824e+01 1.56 8.675641242e+01 5.248618187e+01 8.091639159e+01 8.675280400e+01 8.674919559e+01 5.236714004e+00 3.973382940e+01 7.931038356e+01 1.382272194e+01 2.909114763e+01 1.58 8.181967295e+01 4.868336409e+01 7.601702331e+01 8.181600472e+01 8.181233650e+01 4.361608933e+00 3.676157574e+01 7.462192641e+01 1.227578644e+01 2.682058780e+01 1.60 7.710886251e+01 4.508665804e+01 7.135415071e+01 7.710513523e+01 7.710140796e+01 3.538370097e+00 3.395012361e+01 7.015397210e+01 1.082410379e+01 2.467138553e+01 1.62 7.261462898e+01 4.168614280e+01 6.691745838e+01 7.261084337e+01 7.260705776e+01 2.764468454e+00 3.129173508e+01 6.589716867e+01 9.462657044e+00 2.263781511e+01 1.64 6.832798550e+01 3.847234482e+01 6.269705559e+01 6.832414224e+01 6.832029900e+01 2.037491439e+00 2.877902421e+01 6.184253794e+01 8.186677401e+00 2.071440669e+01 1.66 6.424029674e+01 3.543621855e+01 5.868345943e+01 6.423639649e+01 6.423249626e+01 1.355137628e+00 2.640494155e+01 5.798146118e+01 6.991632277e+00 1.889593510e+01 1.68 6.034326564e+01 3.256912794e+01 5.486757867e+01 6.033930905e+01 6.033535246e+01 7.152116766e-01 2.416275927e+01 5.430566524e+01 5.873213933e+00 1.717740922e+01 1.70 5.662892071e+01 2.986282861e+01 5.124069813e+01 5.662490837e+01 5.662089604e+01 1.156194896e-01 2.204605689e+01 5.080720922e+01 4.827328642e+00 1.555406171e+01 1.72 5.308960370e+01 2.730945093e+01 4.779446375e+01 5.308553621e+01 5.308146873e+01 -4.456349537e-01 2.004870773e+01 4.747847167e+01 3.850086373e+00 1.402133926e+01 1.74 4.971795778e+01 2.490148365e+01 4.452086823e+01 4.971383572e+01 4.970971366e+01 -9.704562498e-01 1.816486585e+01 4.431213823e+01 2.937790976e+00 1.257489325e+01 1.76 4.650691618e+01 2.263175833e+01 4.141223716e+01 4.650274011e+01 4.649856405e+01 -1.460665631e+00 1.638895365e+01 4.130118977e+01 2.086930828e+00 1.121057076e+01 1.78 4.344969116e+01 2.049343440e+01 3.846121575e+01 4.344546164e+01 4.344123213e+01 -1.917994511e+00 1.471564993e+01 3.843889092e+01 1.294169930e+00 9.924406088e+00 1.80 4.053976347e+01 1.847998482e+01 3.566075606e+01 4.053548105e+01 4.053119864e+01 -2.344095730e+00 1.313987852e+01 3.571877913e+01 5.563393611e-01 8.712612462e+00 1.82 3.777087216e+01 1.658518237e+01 3.300410471e+01 3.776653740e+01 3.776220265e+01 -2.740545502e+00 1.165679739e+01 3.313465402e+01 -1.295707064e-01 7.571574275e+00 1.84 3.513700478e+01 1.480308653e+01 3.048479111e+01 3.513261823e+01 3.512823169e+01 -3.108846887e+00 1.026178822e+01 3.068056725e+01 -7.664187519e-01 6.497839561e+00 1.86 3.263238792e+01 1.312803091e+01 2.809661606e+01 3.262795014e+01 3.262351236e+01 -3.450433085e+00 8.950446457e+00 2.835081265e+01 -1.356919224e+00 5.488112826e+00 1.88 3.025147811e+01 1.155461120e+01 2.583364090e+01 3.024698966e+01 3.024250121e+01 -3.766670588e+00 7.718571780e+00 2.613991688e+01 -1.903649520e+00 4.539248184e+00 1.90 2.798895308e+01 1.007767365e+01 2.369017704e+01 2.798441453e+01 2.797987599e+01 -4.058862181e+00 6.562158988e+00 2.404263025e+01 -2.409056629e+00 3.648242795e+00 1.92 2.583970329e+01 8.692304013e+00 2.166077584e+01 2.583511524e+01 2.583052719e+01 -4.328249808e+00 5.477389311e+00 2.205391806e+01 -2.875463462e+00 2.812230580e+00 1.94 2.379882385e+01 7.393817003e+00 1.974021900e+01 2.379418689e+01 2.378954994e+01 -4.576017305e+00 4.460622037e+00 2.016895217e+01 -3.305074872e+00 2.028476212e+00 1.96 2.186160666e+01 6.177746157e+00 1.792350920e+01 2.185692141e+01 2.185223618e+01 -4.803293008e+00 3.508386574e+00 1.838310294e+01 -3.699983399e+00 1.294369372e+00 1.98 2.002353287e+01 5.039834152e+00 1.620586125e+01 2.001879998e+01 2.001406711e+01 -5.011152240e+00 2.617374824e+00 1.669193140e+01 -4.062174728e+00 6.074192379e-01 2.00 1.828026566e+01 3.976023537e+00 1.458269342e+01 1.827548580e+01 1.827070595e+01 -5.200619684e+00 1.784433901e+00 1.509118183e+01 -4.393532891e+00 -3.475076482e-02 2.02 1.662764324e+01 2.982447854e+00 1.304961925e+01 1.662281710e+01 1.661799097e+01 -5.372671650e+00 1.006559163e+00 1.357677451e+01 -4.695845068e+00 -6.344080078e-01 2.04 1.506167212e+01 2.055423140e+00 1.160243962e+01 1.505680041e+01 1.505192872e+01 -5.528237598e+00 2.808875501e-01 1.214479884e+01 -4.970679684e+00 -1.193715469e+00 2.06 1.357852060e+01 1.191439797e+00 1.023713513e+01 1.357360409e+01 1.356868759e+01 -5.666460356e+00 -3.953087812e-01 1.079150665e+01 -5.218916440e+00 -1.714736343e+00 2.08 1.217451263e+01 3.871548056e-01 8.949858779e+00 1.216955209e+01 1.216459157e+01 -5.775817623e+00 -1.024628549e+00 9.513305793e+00 -5.443528716e+00 -2.199438450e+00 2.10 1.084612169e+01 -3.606156989e-01 7.736928962e+00 1.084111797e+01 1.083611425e+01 -5.878660145e+00 -1.609547166e+00 8.306754008e+00 -5.645213736e+00 -2.649698447e+00 2.12 9.589965126e+00 -1.054902649e+00 6.594822709e+00 9.584919066e+00 9.579873013e+00 -5.975362493e+00 -2.152422308e+00 7.168552961e+00 -5.825031817e+00 -3.067305867e+00 2.14 8.402798486e+00 -1.698591569e+00 5.520169206e+00 8.397711001e+00 8.392623523e+00 -6.059886229e+00 -2.655499233e+00 6.095542563e+00 -5.985631689e+00 -3.453966973e+00 2.16 7.281510234e+00 -2.294434726e+00 4.509743570e+00 7.276382276e+00 7.271254324e+00 -6.132893373e+00 -3.120915868e+00 5.084695479e+00 -6.127385438e+00 -3.811308455e+00 2.18 6.223116569e+00 -2.845045748e+00 3.560460866e+00 6.217949137e+00 6.212781711e+00 -6.195014893e+00 -3.550707674e+00 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