# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Smirnova-D-E-Starikov-S-V--Zr-Nb # implementation = 2017--Smirnova-D-E--Zr-Nb--LAMMPS--ipr1 # composition = Zr # 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 3.408707121e+02 nan 0.80 nan nan nan nan nan nan nan nan 3.110847253e+02 nan 0.82 nan nan nan nan nan nan nan nan 2.840918422e+02 nan 0.84 nan nan nan nan nan 2.218230663e+02 nan nan 2.596765010e+02 nan 0.86 nan nan nan nan nan 2.031855727e+02 nan nan 2.375234819e+02 nan 0.88 nan nan nan nan nan 1.860304312e+02 nan nan 2.174746586e+02 nan 0.90 nan nan nan nan nan 1.703969496e+02 nan nan 1.993199664e+02 nan 0.92 nan nan nan nan nan 1.561991969e+02 nan nan 1.828010042e+02 nan 0.94 nan nan nan 3.689150508e+02 3.687723310e+02 1.433856814e+02 nan nan 1.678438895e+02 2.429815075e+02 0.96 nan 2.220365435e+02 nan 3.416788156e+02 3.415649840e+02 1.318985479e+02 2.279938962e+02 nan 1.542590064e+02 2.240160433e+02 0.98 nan 2.049124253e+02 nan 3.167639686e+02 3.166681878e+02 1.215993424e+02 2.104397729e+02 nan 1.419166160e+02 2.067155763e+02 1.00 nan 1.893908721e+02 nan 2.940105489e+02 2.939310847e+02 1.123262587e+02 1.943010964e+02 nan 1.306807928e+02 1.909561528e+02 1.02 nan 1.751681788e+02 nan 2.730954942e+02 2.730911216e+02 1.039497147e+02 1.794365538e+02 nan 1.204686495e+02 1.764632683e+02 1.04 nan 1.621706952e+02 nan 2.539854521e+02 2.540428487e+02 9.630581062e+01 1.657260680e+02 nan 1.111373883e+02 1.632460815e+02 1.06 nan 1.502527355e+02 nan 2.363477303e+02 2.364096304e+02 8.911121568e+01 1.531683530e+02 2.192269801e+02 1.025961378e+02 1.511056224e+02 1.08 2.199687519e+02 1.391706201e+02 1.980566789e+02 2.201143670e+02 2.202205997e+02 8.248686242e+01 1.417020017e+02 2.039266694e+02 9.470354216e+01 1.399670627e+02 1.10 2.048822347e+02 1.289725302e+02 1.840480218e+02 2.051239138e+02 2.052702712e+02 7.628175456e+01 1.312212300e+02 1.898597967e+02 8.742801938e+01 1.297827041e+02 1.12 1.909757403e+02 1.193978258e+02 1.709578527e+02 1.912408444e+02 1.913879271e+02 7.049070480e+01 1.216225375e+02 1.768358205e+02 8.071347278e+01 1.204804835e+02 1.14 1.781855169e+02 1.105161013e+02 1.587971058e+02 1.783848974e+02 1.784934373e+02 6.509542397e+01 1.128293824e+02 1.648416770e+02 7.455716742e+01 1.119147013e+02 1.16 1.661797134e+02 1.022227339e+02 1.475760773e+02 1.662903577e+02 1.663701063e+02 6.009917407e+01 1.047498234e+02 1.535404541e+02 6.888323245e+01 1.039350950e+02 1.18 1.551819172e+02 9.457012980e+01 1.372535368e+02 1.551891531e+02 1.552251827e+02 5.551386037e+01 9.730663819e+01 1.431091930e+02 6.368982509e+01 9.663797653e+01 1.20 1.448245733e+02 8.752683595e+01 1.278088918e+02 1.447708656e+02 1.447889928e+02 5.133199534e+01 9.044446189e+01 1.333355618e+02 5.895950002e+01 8.983799918e+01 1.22 1.351161581e+02 8.106336120e+01 1.191730489e+02 1.350227804e+02 1.350373051e+02 4.753769669e+01 8.411947501e+01 1.241727200e+02 5.463306085e+01 8.346840568e+01 1.24 1.260026787e+02 7.509154027e+01 1.110990343e+02 1.259161862e+02 1.259151290e+02 4.394855464e+01 7.820768830e+01 1.155985628e+02 5.058899905e+01 7.750876591e+01 1.26 1.174613624e+02 6.957929319e+01 1.036826850e+02 1.174233879e+02 1.174010065e+02 4.068099849e+01 7.271192617e+01 1.076457129e+02 4.686898711e+01 7.194796594e+01 1.28 1.095219291e+02 6.448654624e+01 9.676155046e+01 1.095075962e+02 1.094558689e+02 3.760072122e+01 6.755573067e+01 1.003311375e+02 4.339163175e+01 6.680198983e+01 1.30 1.021670896e+02 5.979945914e+01 9.026042942e+01 1.021638688e+02 1.020953094e+02 3.469833635e+01 6.273964389e+01 9.361997480e+01 4.015922695e+01 6.207639192e+01 1.32 9.539794174e+01 5.548804943e+01 8.412266941e+01 9.539118957e+01 9.531679431e+01 3.194666004e+01 5.827287755e+01 8.743183906e+01 3.717671268e+01 5.774040531e+01 1.34 8.917320882e+01 5.148836385e+01 7.838147150e+01 8.915043284e+01 8.907235977e+01 2.934985069e+01 5.414345542e+01 8.168327975e+01 3.441349839e+01 5.374729779e+01 1.36 8.342511368e+01 4.775983157e+01 7.305270811e+01 8.337950268e+01 8.330384345e+01 2.692914772e+01 5.034205914e+01 7.634187007e+01 3.177944461e+01 5.005198754e+01 1.38 7.810110929e+01 4.427746668e+01 6.811742276e+01 7.803152414e+01 7.796903823e+01 2.469495175e+01 4.676095761e+01 7.133436806e+01 2.932109808e+01 4.664198413e+01 1.40 7.312642719e+01 4.101257485e+01 6.353340126e+01 7.305586844e+01 7.302057708e+01 2.264274624e+01 4.349363762e+01 6.662370232e+01 2.698046659e+01 4.349996393e+01 1.42 6.837564228e+01 3.797005285e+01 5.927828401e+01 6.833821052e+01 6.833979617e+01 2.076392699e+01 4.043639034e+01 6.214076808e+01 2.475727621e+01 4.049076276e+01 1.44 6.391987251e+01 3.516518966e+01 5.532282925e+01 6.394127132e+01 6.398211606e+01 1.904027983e+01 3.757955504e+01 5.795229665e+01 2.267186156e+01 3.779276418e+01 1.46 5.969807734e+01 3.258998791e+01 5.163460144e+01 5.977029637e+01 5.984382394e+01 1.746682521e+01 3.490875753e+01 5.401414632e+01 2.073862443e+01 3.523259868e+01 1.48 5.570917190e+01 3.022113036e+01 4.816986987e+01 5.581923814e+01 5.591828204e+01 1.602438993e+01 3.241341766e+01 5.032422455e+01 1.895828888e+01 3.279605983e+01 1.50 5.195355375e+01 2.803932193e+01 4.488680150e+01 5.209235081e+01 5.221050844e+01 1.468575347e+01 3.008484698e+01 4.688110143e+01 1.732124200e+01 3.046127713e+01 1.52 4.844216397e+01 2.604217167e+01 4.179031126e+01 4.859524682e+01 4.872411293e+01 1.343605658e+01 2.790947118e+01 4.368056590e+01 1.581555147e+01 2.821216567e+01 1.54 4.519047782e+01 2.421401919e+01 3.890271558e+01 4.533217912e+01 4.545823462e+01 1.227107936e+01 2.587154923e+01 4.071833642e+01 1.441714152e+01 2.606046889e+01 1.56 4.218342436e+01 2.252084049e+01 3.622519303e+01 4.229345640e+01 4.240055543e+01 1.118139636e+01 2.396479943e+01 3.798303463e+01 1.310748353e+01 2.401474309e+01 1.58 3.940149998e+01 2.093222277e+01 3.375381971e+01 3.946588032e+01 3.953758435e+01 1.016447692e+01 2.218780531e+01 3.545618485e+01 1.188863345e+01 2.209116211e+01 1.60 3.681760145e+01 1.943667296e+01 3.147687683e+01 3.683747428e+01 3.686639976e+01 9.218275336e+00 2.054562782e+01 3.311353468e+01 1.076331412e+01 2.030127270e+01 1.62 3.442098573e+01 1.803504260e+01 2.937078691e+01 3.439794797e+01 3.438064409e+01 8.337971340e+00 1.897382554e+01 3.094263662e+01 9.727383245e+00 1.864374297e+01 1.64 3.220790146e+01 1.665948689e+01 2.741707268e+01 3.213953157e+01 3.207633208e+01 7.516584980e+00 1.753826606e+01 2.892233298e+01 8.743260600e+00 1.710440014e+01 1.66 3.015768656e+01 1.540430045e+01 2.560783862e+01 3.004732802e+01 2.994398231e+01 6.750838523e+00 1.618047467e+01 2.703107272e+01 7.851669970e+00 1.566168125e+01 1.68 2.823941327e+01 1.418769819e+01 2.392987016e+01 2.809599442e+01 2.796355422e+01 6.035228526e+00 1.488771194e+01 2.524905211e+01 7.016452509e+00 1.430969892e+01 1.70 2.642161489e+01 1.300938998e+01 2.237084046e+01 2.626472503e+01 2.611818848e+01 5.363622496e+00 1.365490066e+01 2.356360776e+01 6.236769884e+00 1.304584792e+01 1.72 2.468244684e+01 1.188247772e+01 2.092914927e+01 2.453881950e+01 2.439496587e+01 4.739624132e+00 1.247358391e+01 2.196584619e+01 5.510579641e+00 1.186387631e+01 1.74 2.303020748e+01 1.082006530e+01 1.954071898e+01 2.291713828e+01 2.279094285e+01 4.166468701e+00 1.134442317e+01 2.045877946e+01 4.834027150e+00 1.076644698e+01 1.76 2.147773275e+01 9.828172157e+00 1.829257757e+01 2.140131877e+01 2.130457479e+01 3.640223237e+00 1.026964106e+01 1.904392099e+01 4.208922063e+00 9.756544920e+00 1.78 2.001904398e+01 8.907337400e+00 1.709790767e+01 1.998336204e+01 1.992499051e+01 3.153119175e+00 9.247446949e+00 1.771483462e+01 3.633828526e+00 8.829650444e+00 1.80 1.864963411e+01 7.994134248e+00 1.594052721e+01 1.865730782e+01 1.864068784e+01 2.698552978e+00 8.278737288e+00 1.646904715e+01 3.102870291e+00 7.983173798e+00 1.82 1.736929853e+01 7.183062819e+00 1.482004925e+01 1.741152082e+01 1.743181296e+01 2.271872628e+00 7.374596934e+00 1.529626582e+01 2.609247308e+00 7.212088878e+00 1.84 1.616897179e+01 6.408519541e+00 1.374731481e+01 1.623626717e+01 1.628690011e+01 1.877628074e+00 6.544345619e+00 1.418951992e+01 2.149363542e+00 6.506622246e+00 1.86 1.503719079e+01 5.667673908e+00 1.272194324e+01 1.512353068e+01 1.519850498e+01 1.514935815e+00 5.787965817e+00 1.314705230e+01 1.720701799e+00 5.857158372e+00 1.88 1.396461822e+01 4.962321757e+00 1.173623903e+01 1.406730457e+01 1.416208491e+01 1.178371098e+00 5.103582888e+00 1.216686277e+01 1.317786375e+00 5.256270499e+00 1.90 1.295424500e+01 4.293416994e+00 1.078423321e+01 1.306735046e+01 1.317742452e+01 8.621514012e-01 4.466845087e+00 1.124924995e+01 9.358005156e-01 4.706197183e+00 1.92 1.200391372e+01 3.661167613e+00 9.865290515e+00 1.212307889e+01 1.224513173e+01 5.647284267e-01 3.905146570e+00 1.039112608e+01 5.716603091e-01 4.200870537e+00 1.94 1.111155780e+01 3.066162563e+00 8.980877418e+00 1.123402197e+01 1.136461870e+01 2.855010786e-01 3.390918266e+00 9.598082801e+00 2.256651186e-01 3.733608472e+00 1.96 1.027547224e+01 2.507279772e+00 8.131778293e+00 1.040071797e+01 1.053404602e+01 2.171538987e-02 2.917642213e+00 8.759433353e+00 -1.002141986e-01 3.297670351e+00 1.98 9.499710984e+00 1.981123281e+00 7.321389999e+00 9.621506434e+00 9.748995505e+00 -2.273354592e-01 2.479627201e+00 8.039086435e+00 -4.053671172e-01 2.891733920e+00 2.00 8.798419332e+00 1.485793269e+00 6.562252510e+00 8.903781667e+00 9.014509654e+00 -4.572831365e-01 2.074350745e+00 7.356479243e+00 -6.866638062e-01 2.521446373e+00 2.02 8.000868479e+00 9.979196874e-01 5.747382151e+00 8.080399364e+00 8.166697102e+00 -7.230764540e-01 1.644119080e+00 6.652476659e+00 -9.865152094e-01 2.097673945e+00 2.04 7.344270058e+00 5.502533899e-01 5.040814710e+00 7.393244501e+00 7.450325970e+00 -9.433717120e-01 1.271481298e+00 6.005532310e+00 -1.245595829e+00 1.736084857e+00 2.06 6.696597561e+00 1.261125006e-01 4.360205994e+00 6.715148906e+00 6.740917793e+00 -1.158884186e+00 9.120734911e-01 5.368632596e+00 -1.496419295e+00 1.369256760e+00 2.08 6.057317627e+00 -2.748193442e-01 3.711802511e+00 6.049497006e+00 6.044607145e+00 -1.464812643e+00 5.638956497e-01 4.741662605e+00 -1.739965230e+00 9.975661962e-01 2.10 5.433205834e+00 -6.509400161e-01 3.107802287e+00 5.401796554e+00 5.368404791e+00 -1.808675292e+00 2.278130044e-01 4.128101947e+00 -1.975397164e+00 6.292466470e-01 2.12 4.822431440e+00 -1.001560016e+00 2.549181868e+00 4.770718894e+00 4.712820082e+00 -2.125071613e+00 -9.666887091e-02 3.528929292e+00 -2.201799632e+00 2.658849081e-01 2.14 4.222311972e+00 -1.327221947e+00 2.033234219e+00 4.153902947e+00 4.077157063e+00 -2.417641194e+00 -4.099259337e-01 2.945217289e+00 -2.488188060e+00 -9.190453674e-02 2.16 3.629965995e+00 -1.629717567e+00 1.555030127e+00 3.549207979e+00 3.460377920e+00 -2.691193368e+00 -7.113547396e-01 2.380468851e+00 -2.861142506e+00 -4.441776111e-01 2.18 3.045785138e+00 -1.911012868e+00 1.109598230e+00 2.959900771e+00 2.865893783e+00 -2.950759127e+00 -1.000037804e+00 1.840180661e+00 -3.200267964e+00 -7.906440530e-01 2.20 2.475194624e+00 -2.172376013e+00 6.930258924e-01 2.390656456e+00 2.297681420e+00 -3.197273503e+00 -1.273046889e+00 1.328507434e+00 -3.503617706e+00 -1.129516939e+00 2.22 1.925697057e+00 -2.412283740e+00 3.077138781e-01 1.846821563e+00 1.759305125e+00 -3.419725085e+00 -1.529910139e+00 8.477132702e-01 -3.771597053e+00 -1.455571535e+00 2.24 1.404132589e+00 -2.632620406e+00 -4.725719699e-02 1.333204147e+00 1.254296163e+00 -3.616403296e+00 -1.772365771e+00 3.979335732e-01 -4.007322193e+00 -1.765204075e+00 2.26 9.174389025e-01 -2.836452723e+00 -3.736424283e-01 8.549518529e-01 7.867762038e-01 -3.789037977e+00 -2.002807723e+00 -2.100463881e-02 -4.215403110e+00 -2.055302834e+00 2.28 4.673707676e-01 -3.025218731e+00 -6.748050102e-01 4.131138672e-01 3.572073544e-01 -3.941176240e+00 -2.224245622e+00 -4.061777993e-01 -4.401443733e+00 -2.324270128e+00 2.30 5.195055529e-02 -3.199252294e+00 -9.541877515e-01 6.431172609e-03 -3.580836898e-02 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