# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Nb # implementation = 2022--Fereidonnejad-R--Al-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 2022-10-04 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 1.325768546e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.253244352e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.184226974e+02 nan nan 2.228785927e+02 nan 0.84 nan nan nan nan nan 1.118552121e+02 nan nan 2.101780219e+02 nan 0.86 nan nan nan nan nan 1.056063265e+02 nan nan 1.981282492e+02 nan 0.88 nan nan nan nan nan 9.966112600e+01 nan nan 1.866974039e+02 nan 0.90 nan 3.961876248e+02 nan nan nan 9.400539935e+01 nan nan 1.758551455e+02 2.342662549e+02 0.92 nan 3.754784197e+02 nan nan nan 8.862560413e+01 2.939357527e+02 nan 1.655725907e+02 2.220566361e+02 0.94 nan 3.557474557e+02 nan nan nan 8.350883480e+01 2.784168480e+02 nan 1.558222441e+02 2.104184398e+02 0.96 nan 3.369511368e+02 nan nan nan 7.864279193e+01 2.636372163e+02 nan 1.465779323e+02 1.993261731e+02 0.98 nan 3.190477365e+02 3.925778771e+02 nan nan 7.401575302e+01 2.495633800e+02 nan 1.378147404e+02 1.887554560e+02 1.00 nan 3.019973204e+02 3.736239105e+02 nan 3.703897021e+02 6.961654482e+01 2.361633365e+02 3.541843245e+02 1.295089525e+02 1.786829735e+02 1.02 3.532629378e+02 2.857616712e+02 3.554967235e+02 3.532616209e+02 3.532603040e+02 6.543451689e+01 2.234064945e+02 3.373925181e+02 1.216379944e+02 1.690864293e+02 1.04 3.368469849e+02 2.703042167e+02 3.381622815e+02 3.368455552e+02 3.368441255e+02 6.145951660e+01 2.112636123e+02 3.213161062e+02 1.141803791e+02 1.599445015e+02 1.06 3.211162791e+02 2.555899614e+02 3.215878990e+02 3.211147409e+02 3.211132028e+02 5.768186524e+01 1.997067399e+02 3.059264074e+02 1.071156551e+02 1.512368013e+02 1.08 3.060439117e+02 2.415854200e+02 3.057421875e+02 3.060422690e+02 3.060406264e+02 5.409233541e+01 1.887091622e+02 2.911958462e+02 1.004243566e+02 1.429438315e+02 1.10 2.916039896e+02 2.282585545e+02 2.905950055e+02 2.916022463e+02 2.916005031e+02 5.068212943e+01 1.782453456e+02 2.770979114e+02 9.408795701e+01 1.350469487e+02 1.12 2.777715986e+02 2.155787134e+02 2.761174105e+02 2.777697582e+02 2.777679178e+02 4.744285891e+01 1.682908870e+02 2.636071161e+02 8.808882380e+01 1.275283257e+02 1.14 2.645227668e+02 2.035165733e+02 2.622816123e+02 2.645208326e+02 2.645188984e+02 4.436652522e+01 1.588224638e+02 2.506989591e+02 8.241017586e+01 1.203709168e+02 1.16 2.518344303e+02 1.920440832e+02 2.490609287e+02 2.518324054e+02 2.518303806e+02 4.144550102e+01 1.498177877e+02 2.383498882e+02 7.703604293e+01 1.135584233e+02 1.18 2.396843998e+02 1.811344107e+02 2.364297421e+02 2.396822871e+02 2.396801745e+02 3.867251265e+01 1.412555592e+02 2.265372641e+02 7.195122683e+01 1.070752613e+02 1.20 2.280513281e+02 1.707618912e+02 2.243634589e+02 2.280491303e+02 2.280469326e+02 3.604062334e+01 1.331154245e+02 2.152393262e+02 6.714126461e+01 1.009065311e+02 1.22 2.169146792e+02 1.609019781e+02 2.128384691e+02 2.169123990e+02 2.169101187e+02 3.354321735e+01 1.253779346e+02 2.044351594e+02 6.259239342e+01 9.503798700e+01 1.24 2.062546985e+02 1.515311959e+02 2.018321085e+02 2.062523382e+02 2.062499778e+02 3.117398479e+01 1.180245054e+02 1.941046623e+02 5.829151709e+01 8.945600912e+01 1.26 1.960523838e+02 1.426270949e+02 1.913226218e+02 1.960499455e+02 1.960475072e+02 2.892690719e+01 1.110373805e+02 1.842285162e+02 5.422617420e+01 8.414757637e+01 1.28 1.862894572e+02 1.341682076e+02 1.812891270e+02 1.862869430e+02 1.862844289e+02 2.679624385e+01 1.043995946e+02 1.747881559e+02 5.038450786e+01 7.910024038e+01 1.30 1.769483389e+02 1.261340075e+02 1.717115818e+02 1.769457509e+02 1.769431628e+02 2.477651877e+01 9.809493904e+01 1.657657409e+02 4.675523670e+01 7.430210065e+01 1.32 1.680121210e+02 1.185048688e+02 1.625707506e+02 1.680094608e+02 1.680068007e+02 2.286250824e+01 9.210792900e+01 1.571441281e+02 4.332762741e+01 6.974178074e+01 1.34 1.594645424e+02 1.112620285e+02 1.538481730e+02 1.594618118e+02 1.594590813e+02 2.104922906e+01 8.642377158e+01 1.489068454e+02 4.009146852e+01 6.540840561e+01 1.36 1.512899653e+02 1.043875494e+02 1.455261336e+02 1.512871659e+02 1.512843666e+02 1.933192729e+01 8.102833563e+01 1.410380661e+02 3.703704542e+01 6.129157975e+01 1.38 1.434733517e+02 9.786428536e+01 1.375876329e+02 1.434704850e+02 1.434676183e+02 1.770606757e+01 7.590812279e+01 1.335225846e+02 3.415511661e+01 5.738136642e+01 1.40 1.360002412e+02 9.167584736e+01 1.300163591e+02 1.359973086e+02 1.359943759e+02 1.616732295e+01 7.105023979e+01 1.263457925e+02 3.143689104e+01 5.366826772e+01 1.42 1.288567297e+02 8.580657127e+01 1.227966615e+02 1.288537324e+02 1.288507351e+02 1.471156517e+01 6.644237188e+01 1.194936563e+02 2.887400654e+01 5.014320548e+01 1.44 1.220294482e+02 8.024148695e+01 1.159135241e+02 1.220263875e+02 1.220233268e+02 1.333485551e+01 6.207275753e+01 1.129526952e+02 2.645850929e+01 4.679750307e+01 1.46 1.155055437e+02 7.496628860e+01 1.093525413e+02 1.155024206e+02 1.154992976e+02 1.203343595e+01 5.793016412e+01 1.067099602e+02 2.418283425e+01 4.362286791e+01 1.48 1.092726590e+02 6.996730630e+01 1.030998931e+02 1.092694747e+02 1.092662904e+02 1.080372085e+01 5.400386475e+01 1.007530139e+02 2.203978653e+01 4.061137480e+01 1.50 1.033189150e+02 6.523147881e+01 9.714232296e+01 1.033156704e+02 1.033124258e+02 9.642288967e+00 5.028361601e+01 9.506991059e+01 2.002252367e+01 3.775544991e+01 1.52 9.763289224e+01 6.074632748e+01 9.146711502e+01 9.762958832e+01 9.762628442e+01 8.545875904e+00 4.675963675e+01 8.964917792e+01 1.812453871e+01 3.504785554e+01 1.54 9.220361418e+01 5.649993118e+01 8.606207300e+01 9.220025182e+01 9.219688946e+01 7.511366874e+00 4.342258771e+01 8.447979855e+01 1.633964409e+01 3.248167544e+01 1.56 8.702053036e+01 5.248090243e+01 8.091549967e+01 8.701711038e+01 8.701369040e+01 6.535789837e+00 4.026355215e+01 7.955119281e+01 1.466195635e+01 3.005030085e+01 1.58 8.207350050e+01 4.867836435e+01 7.601617715e+01 8.207002367e+01 8.206654685e+01 5.616308941e+00 3.727401717e+01 7.485320193e+01 1.308588153e+01 2.774741713e+01 1.60 7.735277912e+01 4.508192869e+01 7.135334798e+01 7.734924619e+01 7.734571327e+01 4.750218294e+00 3.444585595e+01 7.037607186e+01 1.160610125e+01 2.556699089e+01 1.62 7.284900075e+01 4.168167479e+01 6.691669687e+01 7.284541243e+01 7.284182412e+01 3.934936019e+00 3.177131073e+01 6.611043779e+01 1.021755944e+01 2.350325778e+01 1.64 6.855316563e+01 3.846812929e+01 6.269633320e+01 6.854952257e+01 6.854587953e+01 3.167998581e+00 2.924297650e+01 6.204730913e+01 8.915449820e+00 2.155071078e+01 1.66 6.445662594e+01 3.543224687e+01 5.868277418e+01 6.445292880e+01 6.444923168e+01 2.447055405e+00 2.685378548e+01 5.817805516e+01 7.695203787e+00 1.970408891e+01 1.68 6.055107260e+01 3.256539168e+01 5.486692867e+01 6.054732200e+01 6.054357140e+01 1.769863724e+00 2.459699213e+01 5.449439118e+01 6.552479041e+00 1.795836656e+01 1.70 5.682852247e+01 2.985931955e+01 5.124008159e+01 5.682471898e+01 5.682091550e+01 1.134283676e+00 2.246615899e+01 5.098836513e+01 5.483148669e+00 1.630874321e+01 1.72 5.328130605e+01 2.730616104e+01 4.779387898e+01 5.327745026e+01 5.327359448e+01 5.382736394e-01 2.045514298e+01 4.765234478e+01 4.483290778e+00 1.475063357e+01 1.74 4.990205567e+01 2.489840509e+01 4.452031362e+01 4.989814813e+01 4.989424060e+01 -2.011423062e-02 1.855808240e+01 4.447900536e+01 3.549178606e+00 1.327965822e+01 1.76 4.668369404e+01 2.262888347e+01 4.141171118e+01 4.667973530e+01 4.667577658e+01 -5.427382425e-01 1.676938445e+01 4.146131770e+01 2.677271123e+00 1.189163459e+01 1.78 4.361942331e+01 2.049075577e+01 3.846071695e+01 4.361541391e+01 4.361140453e+01 -1.031371216e+00 1.508371329e+01 3.859253676e+01 1.864204063e+00 1.058256835e+01 1.80 4.070271444e+01 1.847749513e+01 3.566028306e+01 4.069865491e+01 4.069459540e+01 -1.487704350e+00 1.349597863e+01 3.586619062e+01 1.106781394e+00 9.348645200e+00 1.82 3.792729702e+01 1.658287452e+01 3.300365621e+01 3.792318790e+01 3.791907880e+01 -1.913350896e+00 1.200132484e+01 3.327606988e+01 4.019671889e-01 8.186222983e+00 1.84 3.528714948e+01 1.480095360e+01 3.048436585e+01 3.528299130e+01 3.527883313e+01 -2.309849673e+00 1.059512050e+01 3.081621749e+01 -2.531221104e-01 7.091824137e+00 1.86 3.277648958e+01 1.312606614e+01 2.809621287e+01 3.277228287e+01 3.276807617e+01 -2.678668418e+00 9.272948420e+00 2.848091888e+01 -8.612250686e-01 6.062128493e+00 1.88 3.038976535e+01 1.155280801e+01 2.583325866e+01 3.038551065e+01 3.038125596e+01 -3.021206976e+00 8.030596082e+00 2.626469257e+01 -1.424942268e+00 5.093966383e+00 1.90 2.812164628e+01 1.007602562e+01 2.368981468e+01 2.811734415e+01 2.811304202e+01 -3.338800349e+00 6.864046540e+00 2.416228108e+01 -1.946743001e+00 4.184312029e+00 1.92 2.596701492e+01 8.690804894e+00 2.166043235e+01 2.596266591e+01 2.595831690e+01 -3.632721604e+00 5.769469672e+00 2.216864214e+01 -2.428971626e+00 3.330277231e+00 1.94 2.392095870e+01 7.392460701e+00 1.973989341e+01 2.391656338e+01 2.391216808e+01 -3.904184642e+00 4.743213834e+00 2.027894034e+01 -2.873853634e+00 2.529105336e+00 1.96 2.197876211e+01 6.176526742e+00 1.792320061e+01 2.197432109e+01 2.196988007e+01 -4.154346850e+00 3.781797883e+00 1.848853898e+01 -3.283501421e+00 1.778165442e+00 1.98 2.013589918e+01 5.038745852e+00 1.620556878e+01 2.013141305e+01 2.012692693e+01 -4.384311621e+00 2.881903536e+00 1.679299234e+01 -3.659919779e+00 1.074946883e+00 2.00 1.838802617e+01 3.975060738e+00 1.458241625e+01 1.838349558e+01 1.837896500e+01 -4.595130765e+00 2.040368080e+00 1.518803814e+01 -4.005011131e+00 4.170539338e-01 2.02 1.673097464e+01 2.981605094e+00 1.304935659e+01 1.672640024e+01 1.672182585e+01 -4.787806808e+00 1.254177381e+00 1.366959036e+01 -4.320580517e+00 -1.977992543e-01 2.04 1.516074466e+01 2.054695112e+00 1.160219073e+01 1.515612714e+01 1.515150963e+01 -4.963295186e+00 5.204592214e-01 1.223373230e+01 -4.608340337e+00 -7.717934882e-01 2.06 1.367349836e+01 1.190821342e+00 1.023689930e+01 1.366883843e+01 1.366417851e+01 -5.122506339e+00 -1.635230860e-01 1.087670993e+01 -4.869914867e+00 -1.307009167e+00 2.08 1.226555365e+01 3.866409162e-01 8.949635335e+00 1.226085207e+01 1.225615049e+01 -5.266307709e+00 -8.003768006e-01 9.594925448e+00 -5.106844564e+00 -1.805430717e+00 2.10 1.093337829e+01 -3.610299051e-01 7.736717266e+00 1.092863583e+01 1.092389337e+01 -5.395525651e+00 -1.392585583e+00 8.384931113e+00 -5.320590162e+00 -2.268950823e+00 2.12 9.673583993e+00 -1.055222860e+00 6.594622155e+00 9.668801475e+00 9.664018965e+00 -5.510947249e+00 -1.942515074e+00 7.243423333e+00 -5.512536570e+00 -2.699374489e+00 2.14 8.482920955e+00 -1.698824508e+00 5.519979217e+00 8.478099241e+00 8.473277533e+00 -5.613321323e+00 -2.452418229e+00 6.167236937e+00 -5.683996585e+00 -3.098422916e+00 2.16 7.358272440e+00 -2.294582756e+00 4.509563598e+00 7.353412430e+00 7.348552427e+00 -5.703354055e+00 -2.924440407e+00 5.153339697e+00 -5.836214430e+00 -3.467737210e+00 2.18 6.296649630e+00 -2.845113104e+00 3.560290391e+00 6.291752273e+00 6.286854922e+00 -5.781740695e+00 -3.360624254e+00 4.198827038e+00 -5.970369116e+00 -3.808881937e+00 2.20 5.295186663e+00 -3.352904622e+00 2.669208894e+00 5.290252953e+00 5.285319250e+00 -5.849122008e+00 -3.762914354e+00 3.300916965e+00 -6.087577580e+00 -4.123348514e+00 2.22 4.351135850e+00 -3.820325667e+00 1.833497095e+00 4.346166833e+00 4.341197822e+00 -5.906111519e+00 -4.133161681e+00 2.456945186e+00 -6.188897935e+00 -4.412558459e+00 2.24 3.461863066e+00 -4.249629351e+00 1.050456369e+00 3.456859840e+00 3.451856620e+00 -5.953294558e+00 -4.473127863e+00 1.664360408e+00 -6.275332278e+00 -4.677866500e+00 2.26 2.624843327e+00 -4.642958775e+00 3.175063949e-01 2.619807046e+00 2.614770772e+00 -5.991227818e+00 -4.784489243e+00 9.207198228e-01 -6.347829236e+00 -4.920563543e+00 2.28 1.837656527e+00 -5.002352031e+00 -3.678197287e-01 1.832588404e+00 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