# 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 = 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 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 1.075660614e+18 nan 0.80 nan nan nan nan nan nan nan nan 5.500246861e+17 nan 0.82 nan nan nan nan nan nan nan nan 2.812618517e+17 nan 0.84 nan nan nan nan nan 1.914826262e+17 nan nan 1.438327081e+17 nan 0.86 nan nan nan nan nan 9.794620463e+16 nan nan 7.355640506e+16 nan 0.88 nan nan nan nan nan 5.010097532e+16 nan nan 3.761813986e+16 nan 0.90 nan nan nan nan nan 2.562741592e+16 nan nan 1.923915095e+16 nan 0.92 nan nan nan nan nan 1.310880253e+16 nan nan 9.839750259e+15 nan 0.94 nan nan nan 2.011606119e+16 2.011606120e+16 6.705346571e+15 nan nan 5.032581771e+15 1.005806300e+16 0.96 nan 1.405238881e+15 nan 1.028966834e+16 1.028966834e+16 3.429886669e+15 3.674779411e+15 nan 2.573980746e+15 5.144846726e+15 0.98 nan 7.140476972e+14 nan 5.263322190e+15 5.263322190e+15 1.754439653e+15 1.874652184e+15 nan 1.316516104e+15 2.631665961e+15 1.00 nan 3.630082198e+14 nan 2.692267088e+15 2.692267088e+15 8.974219451e+14 9.564354552e+14 nan 6.733673385e+14 1.346135429e+15 1.02 nan 1.846302997e+14 nan 1.377134224e+15 1.377134224e+15 4.590445796e+14 4.880165283e+14 nan 3.444153318e+14 6.885678428e+14 1.04 nan 9.394486039e+13 nan 7.044249658e+14 7.044249658e+14 2.348082592e+14 2.490323853e+14 nan 1.761640148e+14 3.522127660e+14 1.06 nan 4.782041261e+13 nan 3.603241671e+14 3.603241671e+14 1.201080314e+14 1.270918433e+14 2.005915101e+14 9.010637072e+13 1.801621932e+14 1.08 1.843111779e+14 2.435067385e+13 1.232148014e+14 1.843111779e+14 1.843111779e+14 6.143704988e+13 6.486611916e+13 1.017648629e+14 4.608889911e+13 9.215563147e+13 1.10 9.427788056e+13 1.240380017e+13 6.300901925e+13 9.427788057e+13 9.427788057e+13 3.142595653e+13 3.310969552e+13 5.163299364e+13 2.357433857e+13 4.713895675e+13 1.12 4.822455894e+13 6.320252950e+12 3.222214865e+13 4.822455894e+13 4.822455894e+13 1.607485156e+13 1.690162459e+13 2.619998290e+13 1.205827411e+13 2.411228585e+13 1.14 2.466760249e+13 3.221365701e+12 1.647847370e+13 2.466760249e+13 2.466760249e+13 8.222533613e+12 8.628517976e+12 1.329592958e+13 6.167836354e+12 1.233380372e+13 1.16 1.261784819e+13 1.642334825e+12 8.427302914e+12 1.261784819e+13 1.261784819e+13 4.205949185e+12 4.405311203e+12 6.748074277e+12 3.154872282e+12 6.308925056e+12 1.18 6.454214947e+12 8.375119531e+11 4.309913226e+12 6.454214947e+12 6.454214947e+12 2.151404900e+12 2.249305293e+12 3.425186942e+12 1.613733586e+12 3.227107845e+12 1.20 3.301428110e+12 4.271894109e+11 2.204227574e+12 3.301428110e+12 3.301428110e+12 1.100476005e+12 1.148552666e+12 1.738729710e+12 8.254358744e+11 1.650714199e+12 1.22 1.688731194e+12 2.179428593e+11 1.127331217e+12 1.688731194e+12 1.688731194e+12 5.629103857e+11 5.865201181e+11 8.827200223e+11 4.222173653e+11 8.443656529e+11 1.24 8.638114365e+11 1.112116210e+11 5.765707850e+11 8.638114365e+11 8.638114365e+11 2.879371407e+11 2.995316911e+11 4.481840541e+11 2.159680133e+11 4.319057398e+11 1.26 4.418522460e+11 5.675924735e+10 2.948893358e+11 4.418522460e+11 4.418522460e+11 1.472840801e+11 1.529781411e+11 2.275789312e+11 1.104697051e+11 2.209261313e+11 1.28 2.260140547e+11 2.897321138e+10 1.508241370e+11 2.260140547e+11 2.260140547e+11 7.533801751e+10 7.813439004e+10 1.155713202e+11 5.650642623e+10 1.130070306e+11 1.30 1.156096588e+11 1.479192751e+10 7.714139890e+10 1.156096588e+11 1.156096588e+11 3.853655267e+10 3.990987374e+10 5.869623487e+10 2.890369157e+10 5.780483068e+10 1.32 5.913609016e+10 7.552930481e+09 3.945555172e+10 5.913609016e+10 5.913609016e+10 1.971202994e+10 2.038648464e+10 2.981343348e+10 1.478458231e+10 2.956804556e+10 1.34 3.024897905e+10 3.857126434e+09 2.018050763e+10 3.024897905e+10 3.024897905e+10 1.008299297e+10 1.041422832e+10 1.514449970e+10 7.562490162e+09 1.512448971e+10 1.36 1.547280522e+10 1.969999778e+09 1.032189975e+10 1.547280522e+10 1.547280522e+10 5.157601719e+09 5.320277680e+09 7.693769478e+09 3.868308883e+09 7.736402678e+09 1.38 7.914577107e+09 1.006279110e+09 5.279472557e+09 7.914577107e+09 7.914577107e+09 2.638192359e+09 2.718086064e+09 3.908989372e+09 1.978691436e+09 3.957288578e+09 1.40 4.048426524e+09 5.140632268e+08 2.700374884e+09 4.048426524e+09 4.048426524e+09 1.349475502e+09 1.388713236e+09 1.986233515e+09 1.012127302e+09 2.024213270e+09 1.42 2.070829673e+09 2.626374511e+08 1.381209695e+09 2.070829673e+09 2.070829673e+09 6.902765531e+08 7.095472403e+08 1.009336759e+09 5.177164774e+08 1.035414837e+09 1.44 1.059260241e+09 1.341949595e+08 7.064762571e+08 1.059260241e+09 1.059260241e+09 3.530867430e+08 3.625511230e+08 5.129581522e+08 2.648190288e+08 5.296301189e+08 1.46 5.418278190e+08 6.857287548e+07 3.613581556e+08 5.418278189e+08 5.418278188e+08 1.806092690e+08 1.852575098e+08 2.607159711e+08 1.354586915e+08 2.709139068e+08 1.48 2.771531940e+08 3.504305905e+07 1.848331714e+08 2.771531940e+08 2.771531938e+08 9.238439388e+07 9.466729097e+07 1.325234196e+08 6.928905692e+07 1.385765939e+08 1.50 1.417679324e+08 1.790944686e+07 9.454163800e+07 1.417679324e+08 1.417679323e+08 4.725597318e+07 4.837717843e+07 6.736841399e+07 3.544231261e+07 7.088396298e+07 1.52 7.251639771e+07 9.153580683e+06 4.835795071e+07 7.251639769e+07 7.251639761e+07 2.417212811e+07 2.472278965e+07 3.424985844e+07 1.812924094e+07 3.625819552e+07 1.54 3.709323878e+07 4.678714031e+06 2.473513465e+07 3.709323877e+07 3.709323874e+07 1.236440832e+07 1.263485700e+07 1.741405142e+07 9.273368821e+06 1.854661597e+07 1.56 1.897375379e+07 2.391586756e+06 1.265207643e+07 1.897375379e+07 1.897375381e+07 6.324579876e+06 6.457406444e+06 8.854801662e+06 4.743461490e+06 9.486873420e+06 1.58 9.705349434e+06 1.222551619e+06 6.471571760e+06 9.705349449e+06 9.705349513e+06 3.235111702e+06 3.300347197e+06 4.502928012e+06 2.426344622e+06 4.852671228e+06 1.60 4.964424423e+06 6.249824186e+05 3.310232008e+06 4.964424487e+06 4.964424598e+06 1.654803389e+06 1.686842462e+06 2.290066526e+06 1.241106510e+06 2.482208778e+06 1.62 2.539373160e+06 3.195106676e+05 1.693197913e+06 2.539373297e+06 2.539373452e+06 8.464530603e+05 8.621881462e+05 1.164762881e+06 6.348407544e+05 1.269683260e+06 1.64 1.298922849e+06 1.633487372e+05 8.660775049e+05 1.298923051e+06 1.298923242e+06 4.329697525e+05 4.406973419e+05 5.924638125e+05 3.247269569e+05 6.494582324e+05 1.66 6.644128596e+05 8.351273851e+04 4.430001263e+05 6.644130964e+05 6.644133070e+05 2.214665551e+05 2.252613708e+05 3.013828492e+05 1.660989876e+05 3.322033456e+05 1.68 3.398516856e+05 4.269598934e+04 2.265934119e+05 3.398519145e+05 3.398521238e+05 1.132795988e+05 1.151429185e+05 1.533219545e+05 8.495855033e+04 1.699228381e+05 1.70 1.738341218e+05 2.182741610e+04 1.158999620e+05 1.738343083e+05 1.738344929e+05 5.794046269e+04 5.885520778e+04 7.800330696e+04 4.345415561e+04 8.691410354e+04 1.72 8.891378490e+04 1.115750344e+04 5.927940657e+04 8.891391866e+04 8.891406144e+04 2.963369981e+04 3.008264394e+04 3.968552952e+04 2.222410843e+04 4.445394851e+04 1.74 4.547582661e+04 5.701924590e+03 3.031751383e+04 4.547590887e+04 4.547600226e+04 1.515437733e+04 1.537464345e+04 2.019010117e+04 1.136464543e+04 2.273495234e+04 1.76 2.325681145e+04 2.912405846e+03 1.550332810e+04 2.325684500e+04 2.325688938e+04 7.748028535e+03 7.856081160e+03 1.027043994e+04 5.809893242e+03 1.162540874e+04 1.78 1.189161524e+04 1.486082450e+03 7.925844014e+03 1.189160515e+04 1.189160384e+04 3.959624016e+03 4.012655116e+03 5.222783226e+03 2.968567810e+03 5.942772019e+03 1.80 6.078286424e+03 7.567909362e+02 4.049997100e+03 6.078239583e+03 6.078196003e+03 2.021852532e+03 2.047934437e+03 2.654119861e+03 1.515182873e+03 3.036076970e+03 1.82 3.104816525e+03 3.839072394e+02 2.067576743e+03 3.104731435e+03 3.104646631e+03 1.030706832e+03 1.043612455e+03 1.346923001e+03 7.717409268e+02 1.549323478e+03 1.84 1.583980099e+03 1.932556239e+02 1.053641935e+03 1.583858751e+03 1.583735950e+03 5.237833851e+02 5.302568749e+02 6.816873783e+02 3.914495643e+02 7.889002922e+02 1.86 8.061795834e+02 9.577112611e+01 5.350998207e+02 8.060316166e+02 8.058788541e+02 2.645494315e+02 2.678821860e+02 3.431705331e+02 1.969243376e+02 4.000019150e+02 1.88 4.084390368e+02 4.592089891e+01 2.699509106e+02 4.082799534e+02 4.081110147e+02 1.320110194e+02 1.338019360e+02 1.709465458e+02 9.742809701e+01 2.011320825e+02 1.90 2.050961870e+02 2.038920846e+01 1.344133314e+02 2.049394084e+02 2.047704431e+02 6.427760250e+01 6.529513724e+01 8.336657478e+01 4.654360067e+01 9.945657072e+01 1.92 1.011757541e+02 7.292732026e+00 6.517568431e+01 1.010350498e+02 1.008819370e+02 2.969598843e+01 3.029814555e+01 3.887101317e+01 2.052500042e+01 4.748367076e+01 1.94 4.809969964e+01 5.620727410e-01 2.985991211e+01 4.798577207e+01 4.786118475e+01 1.208015836e+01 1.242305471e+01 1.630546002e+01 7.225646104e+00 2.092310741e+01 1.96 2.102240624e+01 -2.897861930e+00 1.190225094e+01 2.094463455e+01 2.085653421e+01 3.149585474e+00 3.295889921e+00 4.901624597e+00 4.322438673e-01 7.353927457e+00 1.98 7.244486118e+00 -4.671576240e+00 2.825902191e+00 7.204091762e+00 7.154114835e+00 -1.334937522e+00 -1.363002743e+00 -8.161676522e-01 -3.032890799e+00 4.342324157e-01 2.00 2.816641363e-01 -5.572630390e+00 -1.709299883e+00 2.693088140e-01 2.519944630e-01 -3.544505402e+00 -3.751870963e+00 -3.630387123e+00 -4.789792526e+00 -3.070522556e+00 2.02 -3.184451021e+00 -6.020905541e+00 -3.932637248e+00 -3.177012979e+00 -3.167784436e+00 -4.594562288e+00 -4.982535803e+00 -4.964267678e+00 -5.666045879e+00 -4.819345697e+00 2.04 -4.858441339e+00 -6.230038406e+00 -4.990237994e+00 -4.835321352e+00 -4.804280819e+00 -5.058784778e+00 -5.617654406e+00 -5.547085638e+00 -6.083125146e+00 -5.668287756e+00 2.06 -5.616293522e+00 -6.311869890e+00 -5.468563662e+00 -5.577849073e+00 -5.528400920e+00 -5.230334951e+00 -5.942675541e+00 -5.793079497e+00 -6.259169447e+00 -6.059461667e+00 2.08 -5.906156580e+00 -6.327793862e+00 -5.665720848e+00 -5.851201665e+00 -5.786401762e+00 -5.257840985e+00 -6.106337839e+00 -5.877231673e+00 -6.308054823e+00 -6.219803682e+00 2.10 -5.951499472e+00 -6.310211546e+00 -5.721374049e+00 -5.882678940e+00 -5.806263828e+00 -5.210617628e+00 -6.183876855e+00 -5.887313132e+00 -6.288493714e+00 -6.257957799e+00 2.12 -5.937013480e+00 -6.286066363e+00 -5.746217907e+00 -5.856725528e+00 -5.770764478e+00 -5.143825068e+00 -6.237236633e+00 -5.882541845e+00 -6.248789086e+00 -6.264696137e+00 2.14 -5.904731248e+00 -6.263994614e+00 -5.761670321e+00 -5.814911802e+00 -5.720127577e+00 -5.070051160e+00 -6.279524498e+00 -5.874528990e+00 -6.202602662e+00 -6.260865186e+00 2.16 -5.883669551e+00 -6.247421118e+00 -5.785768645e+00 -5.785470790e+00 -5.682138376e+00 -5.000961047e+00 -6.319616703e+00 -5.870111007e+00 -6.159009868e+00 -6.260045983e+00 2.18 -5.874279615e+00 -6.234896834e+00 -5.820791035e+00 -5.766154276e+00 -5.655382836e+00 -4.940436473e+00 -6.360511941e+00 -5.866533827e+00 -6.117806161e+00 -6.261850478e+00 2.20 -5.872459172e+00 -6.225949293e+00 -5.871972936e+00 -5.755053120e+00 -5.639845302e+00 -4.892633502e+00 -6.403291606e+00 -5.863682915e+00 -6.078278249e+00 -6.265814922e+00 2.22 -5.871753316e+00 -6.218349776e+00 -5.938692580e+00 -5.750116176e+00 -5.636577299e+00 -4.855218531e+00 -6.448080124e+00 -5.862122117e+00 -6.039144392e+00 -6.268019836e+00 2.24 -5.866817369e+00 -6.213123832e+00 -6.017585715e+00 -5.749831236e+00 -5.645607806e+00 -4.826903232e+00 -6.493832586e+00 -5.864147238e+00 -5.999073993e+00 -6.266415994e+00 2.26 -5.855899986e+00 -6.214904143e+00 -6.103821481e+00 -5.754726546e+00 -5.667466305e+00 -4.806653429e+00 -6.538856486e+00 -5.874865794e+00 -5.956984406e+00 -6.263034074e+00 2.28 -5.844719362e+00 -6.227317093e+00 -6.192688345e+00 -5.769610282e+00 -5.705318166e+00 -4.792688955e+00 -6.581091480e+00 -5.899210720e+00 -5.912644106e+00 -6.261799752e+00 2.30 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