# 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 = Nb3Zr # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 1.289928045e+15 nan nan 0.98 6.595518087e+14 nan nan 1.00 3.372534384e+14 nan nan 1.02 1.724585899e+14 nan nan 1.04 8.819251253e+13 nan nan 1.06 4.510185070e+13 1.204774561e+14 nan 1.08 2.306588116e+13 6.160740071e+13 9.215559605e+13 1.10 1.179660745e+13 3.150450962e+13 4.713894303e+13 1.12 6.033293465e+12 1.611107432e+13 2.411228053e+13 1.14 3.085748580e+12 8.239236848e+12 1.233380166e+13 1.16 1.578242211e+12 4.213651457e+12 6.308924257e+12 1.18 8.072217670e+11 2.154956613e+12 3.227107535e+12 1.20 4.128742587e+11 1.102113787e+12 1.650714079e+12 1.22 2.111775224e+11 5.636656087e+11 8.443656065e+11 1.24 1.080143216e+11 2.882853925e+11 4.319057219e+11 1.26 5.524820233e+10 1.474446679e+11 2.209261244e+11 1.28 2.825909192e+10 7.541206849e+10 1.130070279e+11 1.30 1.445443460e+10 3.857069946e+10 5.780482965e+10 1.32 7.393431178e+09 1.972777587e+10 2.956804518e+10 1.34 3.781747105e+09 1.009025383e+10 1.512448957e+10 1.36 1.934375515e+09 5.160949884e+09 7.736402634e+09 1.38 9.894430712e+08 2.639736288e+09 3.957288570e+09 1.40 5.061065229e+08 1.350187451e+09 2.024213275e+09 1.42 2.588771190e+08 6.906048554e+08 1.035414847e+09 1.44 1.324178297e+08 3.532381356e+08 5.296301301e+08 1.46 6.773300872e+07 1.806790843e+08 2.709139182e+08 1.48 3.464614263e+07 9.241659159e+07 1.385766051e+08 1.50 1.772186819e+07 4.727082441e+07 7.088397364e+07 1.52 9.064934951e+06 2.417898030e+07 3.625820571e+07 1.54 4.636823811e+06 1.236757185e+07 1.854662571e+07 1.56 2.371792937e+06 6.326042359e+06 9.486882708e+06 1.58 1.213200363e+06 3.235789688e+06 4.852680032e+06 1.60 6.205661237e+05 1.655119505e+06 2.482217015e+06 1.62 3.174264416e+05 8.466021619e+05 1.269690866e+06 1.64 1.623664691e+05 4.330416578e+05 6.494652167e+05 1.66 8.305108821e+04 2.215026601e+05 3.322097753e+05 1.68 4.248022067e+04 1.132989842e+05 1.699287978e+05 1.70 2.172769504e+04 5.795193656e+04 8.691967164e+04 1.72 1.111247710e+04 2.964135421e+04 4.445918594e+04 1.74 5.682607939e+03 1.516013004e+04 2.273991582e+04 1.76 2.905110402e+03 7.752812578e+03 1.163015083e+04 1.78 1.484350743e+03 3.963875819e+03 5.947321721e+03 1.80 7.575576228e+02 2.025774162e+03 3.040446855e+03 1.82 3.857591567e+02 1.034396971e+03 1.553523672e+03 1.84 1.955162407e+02 5.272788008e+02 7.929351459e+02 1.86 9.812435253e+01 2.678728124e+02 4.038744584e+02 1.88 4.822193814e+01 1.351747832e+02 2.048464993e+02 1.90 2.260955553e+01 6.728959489e+01 1.030209114e+02 1.92 9.426224580e+00 3.256108878e+01 5.090786768e+01 1.94 2.612648352e+00 1.480405132e+01 2.422026481e+01 1.96 -9.276173085e-01 5.739362408e+00 1.053875281e+01 1.98 -2.779928740e+00 1.129160911e+00 3.520662509e+00 2.00 -3.758136369e+00 -1.196251276e+00 -6.570803573e-02 2.02 -4.282160423e+00 -2.379489619e+00 -1.913539688e+00 2.04 -4.565932814e+00 -2.967590356e+00 -2.830243185e+00 2.06 -4.720535813e+00 -3.276379422e+00 -3.285467705e+00 2.08 -4.806610086e+00 -3.456966720e+00 -3.505552167e+00 2.10 -4.856685612e+00 -3.572722908e+00 -3.598300454e+00 2.12 -4.898114435e+00 -3.675940409e+00 -3.659060971e+00 2.14 -4.940132469e+00 -3.776464646e+00 -3.711702311e+00 2.16 -4.986365586e+00 -3.884040315e+00 -3.772806866e+00 2.18 -5.035565575e+00 -4.001147546e+00 -3.843441087e+00 2.20 -5.086900437e+00 -4.132695630e+00 -3.919239911e+00 2.22 -5.137723411e+00 -4.277735499e+00 -3.993365620e+00 2.24 -5.189777118e+00 -4.433009906e+00 -4.059968612e+00 2.26 -5.248792989e+00 -4.593685483e+00 -4.115947024e+00 2.28 -5.318575852e+00 -4.755177186e+00 -4.166817268e+00 2.30 -5.399179813e+00 -4.909820178e+00 -4.224281125e+00 2.32 -5.487283976e+00 -5.048879919e+00 -4.298771926e+00 2.34 -5.601387221e+00 -5.167920446e+00 -4.398442875e+00 2.36 -5.768252755e+00 -5.266798284e+00 -4.521643627e+00 2.38 -5.918963377e+00 -5.349194986e+00 -4.656128058e+00 2.40 -6.059580971e+00 -5.422452005e+00 -4.798274811e+00 2.42 -6.192693331e+00 -5.490168135e+00 -4.944482386e+00 2.44 -6.346933404e+00 -5.553268593e+00 -5.091183346e+00 2.46 -6.508555006e+00 -5.616288519e+00 -5.235022328e+00 2.48 -6.652292574e+00 -5.679531375e+00 -5.372720387e+00 2.50 -6.776103249e+00 -5.737618730e+00 -5.501437246e+00 2.52 -6.879514843e+00 -5.789732612e+00 -5.619921494e+00 2.54 -6.963068474e+00 -5.836134278e+00 -5.728182358e+00 2.56 -7.027761051e+00 -5.924312811e+00 -5.824593613e+00 2.58 -7.075143270e+00 -6.039692489e+00 -5.906916506e+00 2.60 -7.106971346e+00 -6.144923410e+00 -5.972392620e+00 2.62 -7.125356845e+00 -6.270159237e+00 -6.021123508e+00 2.64 -7.133319968e+00 -6.377685907e+00 -6.053601256e+00 2.66 -7.132907799e+00 -6.481502164e+00 -6.070195130e+00 2.68 -7.125495393e+00 -6.602361167e+00 -6.071943370e+00 2.70 -7.113650927e+00 -6.708786275e+00 -6.062852464e+00 2.72 -7.098749666e+00 -6.801968552e+00 -6.047785365e+00 2.74 -7.079345427e+00 -6.883286930e+00 -6.168201110e+00 2.76 -7.056332976e+00 -6.953069385e+00 -6.320567925e+00 2.78 -7.030767540e+00 -7.011015926e+00 -6.470334800e+00 2.80 -7.003051616e+00 -7.057160587e+00 -6.615670077e+00 2.82 -6.973459678e+00 -7.092166254e+00 -6.746839096e+00 2.84 -6.942196448e+00 -7.117253874e+00 -6.854032584e+00 2.86 -6.909483974e+00 -7.133897465e+00 -6.933210803e+00 2.88 -6.875454843e+00 -7.143887019e+00 -6.987004330e+00 2.90 -6.839930894e+00 -7.148926375e+00 -7.021931497e+00 2.92 -6.802477916e+00 -7.149999380e+00 -7.044690529e+00 2.94 -6.762612968e+00 -7.147509398e+00 -7.060004218e+00 2.96 -6.720170739e+00 -7.141596862e+00 -7.070247061e+00 2.98 -6.674880294e+00 -7.132316207e+00 -7.075941924e+00 3.00 -6.626354785e+00 -7.119673678e+00 -7.076737901e+00 3.02 -6.574138002e+00 -7.103259848e+00 -7.072456570e+00 3.04 -6.517281755e+00 -7.082581451e+00 -7.062820644e+00 3.06 -6.454252907e+00 -7.057164571e+00 -7.047841897e+00 3.08 -6.382473210e+00 -7.026575702e+00 -7.028242443e+00 3.10 -6.297990007e+00 -6.990177054e+00 -7.005372038e+00 3.12 -6.194239020e+00 -6.946260494e+00 -6.978986979e+00 3.14 -6.061696360e+00 -6.894434466e+00 -6.948076877e+00 3.16 -5.888220685e+00 -6.836164251e+00 -6.912315594e+00 3.18 -5.657786834e+00 -6.773342019e+00 -6.871986232e+00 3.20 -5.350382316e+00 -6.708376980e+00 -6.828942911e+00 3.22 -4.949017659e+00 -6.644206244e+00 -6.785537899e+00 3.24 -4.443529414e+00 -6.584066625e+00 -6.744327881e+00 3.26 -3.833944015e+00 -6.525368104e+00 -6.707481885e+00 3.28 -3.133042518e+00 -6.465165743e+00 -6.676371895e+00 3.30 -2.368228234e+00 -6.402270453e+00 -6.651917475e+00 3.32 -1.765889528e+00 -6.335132100e+00 -6.633427627e+00 3.34 -1.704865851e+00 -6.261928146e+00 -6.618312488e+00 3.36 -1.642825470e+00 -6.180712225e+00 -6.603843979e+00 3.38 -1.580059147e+00 -6.089669573e+00 -6.587437329e+00 3.40 -1.517011777e+00 -5.987097003e+00 -6.566887730e+00 3.42 -1.454290745e+00 -5.871467885e+00 -6.540331734e+00 3.44 -1.392658450e+00 -5.741566558e+00 -6.506105580e+00 3.46 -1.331690857e+00 -5.596557478e+00 -6.463508204e+00 3.48 -1.268574313e+00 -5.435870239e+00 -6.413565490e+00 3.50 -1.198514162e+00 -5.259564616e+00 -6.357346013e+00 3.52 -1.116373992e+00 -5.068163407e+00 -6.296082202e+00 3.54 -1.017075564e+00 -4.861427445e+00 -6.230971930e+00 3.56 -8.960100840e-01 -4.639093262e+00 -6.163180905e+00 3.58 -7.545941333e-01 -4.400893621e+00 -6.093919377e+00 3.60 -6.038183778e-01 -4.146484955e+00 -6.020298435e+00 3.62 -4.548152235e-01 -3.875362081e+00 -5.938708651e+00 3.64 -3.166642999e-01 -3.586739260e+00 -5.847176862e+00 3.66 -1.962766254e-01 -3.280136040e+00 -5.743112636e+00 3.68 -9.763906239e-02 -2.957981778e+00 -5.623120676e+00 3.70 -1.857925777e-02 -2.701581226e+00 -5.482821589e+00 3.72 4.467545597e-02 -2.607279461e+00 -5.316845568e+00 3.74 9.507558193e-02 -2.498796511e+00 -5.118725059e+00 3.76 1.347405825e-01 -2.373394046e+00 -4.881723389e+00 3.78 1.650234284e-01 -2.228717391e+00 -4.599030992e+00 3.80 2.364047572e-01 -2.062647569e+00 -4.263635728e+00 3.82 6.663182396e-01 -1.869970067e+00 -3.868771955e+00 3.84 1.311778766e+00 -1.645951120e+00 -3.408498404e+00 3.86 1.813577182e+00 -1.387225398e+00 -2.878423447e+00 3.88 1.973090541e+00 -1.091150276e+00 -2.275749463e+00 3.90 1.802536887e+00 -8.965158202e-01 -1.598083735e+00 3.92 1.438905756e+00 -7.881172442e-01 -1.256825986e+00 3.94 1.038397734e+00 -6.737237273e-01 -1.156427149e+00 3.96 7.078790546e-01 -5.565817970e-01 -1.039845753e+00 3.98 4.866654589e-01 -4.402206058e-01 -9.043840899e-01 4.00 3.654133663e-01 -3.281317819e-01 -7.536302965e-01 4.02 3.132268350e-01 -2.234896426e-01 -5.969144367e-01 4.04 3.012032352e-01 -1.291185982e-01 -4.431023755e-01 4.06 3.195105633e-01 -4.675292499e-02 -2.996302643e-01 4.08 3.717284568e-01 2.426111858e-02 -1.720885006e-01 4.10 4.716511193e-01 8.505297055e-02 -6.421818052e-02 4.12 6.421502636e-01 1.367764819e-01 2.425834661e-02 4.14 9.137148786e-01 1.804761775e-01 9.648016043e-02 4.16 1.321415944e+00 2.170133437e-01 1.551501074e-01 4.18 1.899856555e+00 2.470381360e-01 2.023846043e-01 4.20 2.676372402e+00 3.561850299e-01 2.397515072e-01 4.22 3.663229131e+00 1.202363159e+00 2.683166798e-01 4.24 4.856348957e+00 2.974791288e+00 3.301968305e-01 4.26 6.246739413e+00 5.260465912e+00 7.016678144e-01 4.28 7.813808428e+00 7.501277370e+00 1.305232257e+00 4.30 9.522882045e+00 9.235482321e+00 1.855930901e+00 4.32 1.132509520e+01 1.020569353e+01 2.152790629e+00 4.34 1.315833751e+01 1.038072133e+01 2.148499130e+00 4.36 1.494908042e+01 9.889118586e+00 1.912362188e+00 4.38 1.661529674e+01 8.942763456e+00 1.561920240e+00 4.40 1.807026724e+01 7.770743003e+00 1.192642025e+00 4.42 1.922744230e+01 6.572701099e+00 8.660003308e-01 4.44 2.000590153e+01 5.495172815e+00 6.228430199e-01 4.46 2.035739665e+01 4.628761953e+00 4.668742676e-01 4.48 2.031230137e+01 4.017390224e+00 3.816562308e-01 4.50 1.992847004e+01 3.638636706e+00 3.423671608e-01 4.52 1.927374003e+01 3.448970152e+00 3.322812751e-01 4.54 1.841976770e+01 3.417934089e+00 3.465982455e-01 4.56 1.743722543e+01 3.524046459e+00 3.885824425e-01 4.58 1.639197095e+01 3.756333639e+00 4.679860980e-01 4.60 1.534275162e+01 4.110175638e+00 6.004245769e-01 4.62 1.433995478e+01 4.583590236e+00 8.066432675e-01 4.64 1.342564948e+01 5.173992441e+00 1.111038299e+00 4.66 1.263441281e+01 5.875209524e+00 1.539153139e+00 4.68 1.198352166e+01 6.674830599e+00 2.114173237e+00 4.70 1.144998141e+01 7.551891338e+00 2.852668907e+00 4.72 1.100639076e+01 8.475361176e+00 3.760107581e+00 4.74 1.062871835e+01 9.409937701e+00 4.832424255e+00 4.76 1.029545106e+01 1.032781548e+01 6.063320941e+00 4.78 9.987034935e+00 1.120079548e+01 7.438823521e+00 4.80 9.685462030e+00 1.199831527e+01 8.935896113e+00 4.82 9.374152719e+00 1.268853170e+01 1.052238545e+01 4.84 9.038010712e+00 1.323957688e+01 1.215735201e+01 4.86 8.663677048e+00 1.362103822e+01 1.379194422e+01 4.88 8.239839077e+00 1.380568949e+01 1.537074549e+01 4.90 7.759553919e+00 1.377117888e+01 1.683360904e+01 4.92 7.225256928e+00 1.350199233e+01 1.811808788e+01 4.94 6.642998971e+00 1.299117875e+01 1.916227143e+01 4.96 6.020773750e+00 1.224832592e+01 1.990793895e+01 4.98 5.368426145e+00 1.131704510e+01 2.031255728e+01 5.00 4.697602164e+00 1.026754484e+01 2.038836778e+01 5.02 4.021559618e+00 9.170299067e+00 2.017336351e+01 5.04 3.354922335e+00 8.085204920e+00 1.971355273e+01 5.06 2.713192462e+00 7.059591003e+00 1.905934993e+01 5.08 2.112422503e+00 6.127760226e+00 1.826224188e+01 5.10 1.568269943e+00 5.311924815e+00 1.737223214e+01 5.12 1.096585996e+00 4.624146852e+00 1.643592195e+01 5.14 7.145959569e-01 4.068967701e+00 1.549525390e+01 5.16 4.284791067e-01 3.646215044e+00 1.458676549e+01 5.18 2.322839664e-01 3.344420285e+00 1.374166853e+01 5.20 1.113694153e-01 3.141757830e+00 1.298616263e+01 5.22 4.642800158e-02 3.021213416e+00 1.234106725e+01 5.24 1.747376911e-02 2.965000912e+00 1.180281411e+01 5.26 7.212779704e-03 2.954131585e+00 1.135055148e+01 5.28 3.325222291e-03 2.971427579e+00 1.096546695e+01 5.30 -4.155848606e-04 3.000248688e+00 1.063075843e+01 5.32 -3.582937508e-03 3.023721955e+00 1.033114954e+01 5.34 -5.341271770e-03 3.024638234e+00 1.005261179e+01 5.36 -5.919487699e-03 2.985964876e+00 9.782094739e+00 5.38 -5.538281154e-03 2.905187505e+00 9.507503940e+00 5.40 -4.409547529e-03 2.816639411e+00 9.217641021e+00 5.42 -2.729741763e-03 2.720499575e+00 8.902299374e+00 5.44 -6.630396176e-04 2.614078678e+00 8.552507145e+00 5.46 1.455132962e-03 2.495135729e+00 8.160794580e+00 5.48 3.135827872e-03 2.362582723e+00 7.723571401e+00 5.50 4.264081259e-03 2.217155803e+00 7.243394901e+00 5.52 4.946303993e-03 2.060136602e+00 6.724652624e+00 5.54 5.080480436e-03 1.893173314e+00 6.172956981e+00 5.56 4.784700963e-03 1.718275585e+00 5.595127000e+00 5.58 4.505955894e-03 1.537804450e+00 4.999152903e+00 5.60 4.244124300e-03 1.354449166e+00 4.394116424e+00 5.62 3.990632885e-03 1.171182094e+00 3.790037349e+00 5.64 3.736957665e-03 9.912089760e-01 3.197703542e+00 5.66 3.474652679e-03 8.178818061e-01 2.628375735e+00 5.68 3.195384447e-03 6.545970372e-01 2.093442030e+00 5.70 2.890963732e-03 5.046567019e-01 1.603948012e+00 5.72 2.554930881e-03 3.713972148e-01 1.170980410e+00 5.74 2.190671183e-03 2.588386004e-01 8.076359411e-01 5.76 1.805847370e-03 1.691604557e-01 5.207598299e-01 5.78 1.408825612e-03 1.020499283e-01 3.088823284e-01 5.80 1.008314408e-03 5.522665591e-02 1.639957449e-01 5.82 6.132879477e-04 2.509737087e-02 7.376453282e-02 5.84 2.329242481e-04 7.453101131e-03 2.387456914e-02 5.86 -1.234516312e-04 -1.873040399e-03 2.446960095e-04 5.88 -4.464240305e-04 -6.462297845e-03 -9.151949206e-03 5.90 -7.265378943e-04 -8.941144673e-03 -1.305998113e-02 5.92 -9.543483411e-04 -1.082623037e-02 -1.638200271e-02 5.94 -1.120463276e-03 -1.253671579e-02 -1.939981565e-02 5.96 -1.215997107e-03 -1.361869272e-02 -2.103985201e-02 5.98 -1.241580751e-03 -1.385988293e-02 -2.138861590e-02 6.00 -1.207315709e-03 -1.336101780e-02 -2.066519190e-02