# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--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 1.325772763e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.253248351e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.184230766e+02 nan nan 2.228791016e+02 nan 0.84 nan nan nan nan nan 1.118555717e+02 nan nan 2.101785011e+02 nan 0.86 nan nan nan nan nan 1.056066674e+02 nan nan 1.981287004e+02 nan 0.88 nan nan nan nan nan 9.966144921e+01 nan nan 1.866978286e+02 nan 0.90 nan 3.961883264e+02 nan nan nan 9.400570572e+01 nan nan 1.758555452e+02 2.342667758e+02 0.92 nan 3.754790804e+02 nan nan nan 8.862589450e+01 2.939363248e+02 nan 1.655729669e+02 2.220571288e+02 0.94 nan 3.557480779e+02 nan nan nan 8.350910998e+01 2.784173877e+02 nan 1.558225981e+02 2.104189058e+02 0.96 nan 3.369517223e+02 nan nan nan 7.864305268e+01 2.636377253e+02 nan 1.465782652e+02 1.993266138e+02 0.98 nan 3.190482875e+02 3.925785723e+02 nan nan 7.401600006e+01 2.495638600e+02 nan 1.378150535e+02 1.887558727e+02 1.00 nan 3.019978388e+02 3.736245684e+02 nan 3.703903876e+02 6.961677883e+01 2.361637891e+02 3.541849756e+02 1.295092469e+02 1.786833674e+02 1.02 3.532635882e+02 2.857621587e+02 3.554973459e+02 3.532622713e+02 3.532609544e+02 6.543473855e+01 2.234069211e+02 3.373931351e+02 1.216382712e+02 1.690868015e+02 1.04 3.368476019e+02 2.703046751e+02 3.381628702e+02 3.368461721e+02 3.368447424e+02 6.145972651e+01 2.112640144e+02 3.213166906e+02 1.141806394e+02 1.599448533e+02 1.06 3.211168642e+02 2.555903921e+02 3.215884556e+02 3.211153260e+02 3.211137879e+02 5.768206401e+01 1.997071187e+02 3.059269610e+02 1.071158996e+02 1.512371337e+02 1.08 3.060444665e+02 2.415858247e+02 3.057427137e+02 3.060428238e+02 3.060411812e+02 5.409252359e+01 1.887095190e+02 2.911963704e+02 1.004245864e+02 1.429441455e+02 1.10 2.916045155e+02 2.282589347e+02 2.905955028e+02 2.916027722e+02 2.916010289e+02 5.068230756e+01 1.782456817e+02 2.770984076e+02 9.408817290e+01 1.350472452e+02 1.12 2.777720970e+02 2.155790704e+02 2.761178804e+02 2.777702566e+02 2.777684162e+02 4.744302750e+01 1.682912033e+02 2.636075856e+02 8.808902657e+01 1.275286057e+02 1.14 2.645232390e+02 2.035169084e+02 2.622820562e+02 2.645213048e+02 2.645193706e+02 4.436668475e+01 1.588227616e+02 2.506994034e+02 8.241036627e+01 1.203711811e+02 1.16 2.518348776e+02 1.920443975e+02 2.490613479e+02 2.518328527e+02 2.518308279e+02 4.144565195e+01 1.498180679e+02 2.383503085e+02 7.703622169e+01 1.135586727e+02 1.18 2.396848234e+02 1.811347055e+02 2.364301379e+02 2.396827107e+02 2.396805981e+02 3.867265541e+01 1.412558228e+02 2.265376616e+02 7.195139462e+01 1.070754968e+02 1.20 2.280517291e+02 1.707621676e+02 2.243638324e+02 2.280495314e+02 2.280473337e+02 3.604075835e+01 1.331156725e+02 2.152397020e+02 6.714142206e+01 1.009067532e+02 1.22 2.169150588e+02 1.609022372e+02 2.128388216e+02 2.169127786e+02 2.169104984e+02 3.354334501e+01 1.253781677e+02 2.044355146e+02 6.259254114e+01 9.503819650e+01 1.24 2.062550578e+02 1.515314386e+02 2.018324410e+02 2.062526974e+02 2.062503370e+02 3.117410546e+01 1.180247246e+02 1.941049978e+02 5.829165563e+01 8.945620668e+01 1.26 1.960527236e+02 1.426273221e+02 1.913229353e+02 1.960502853e+02 1.960478470e+02 2.892702124e+01 1.110375865e+02 1.842288331e+02 5.422630411e+01 8.414776263e+01 1.28 1.862897786e+02 1.341684203e+02 1.812894225e+02 1.862872644e+02 1.862847503e+02 2.679635161e+01 1.043997881e+02 1.747884552e+02 5.038462964e+01 7.910041595e+01 1.30 1.769486428e+02 1.261342065e+02 1.717118603e+02 1.769460547e+02 1.769434667e+02 2.477662057e+01 9.809512074e+01 1.657660234e+02 4.675535082e+01 7.430226608e+01 1.32 1.680124082e+02 1.185050550e+02 1.625710130e+02 1.680097480e+02 1.680070879e+02 2.286260438e+01 9.210809959e+01 1.571443948e+02 4.332773433e+01 6.974193660e+01 1.34 1.594648138e+02 1.112622025e+02 1.538484201e+02 1.594620832e+02 1.594593527e+02 2.104931984e+01 8.642393169e+01 1.489070970e+02 4.009156866e+01 6.540855240e+01 1.36 1.512902216e+02 1.043877120e+02 1.455263662e+02 1.512874223e+02 1.512846229e+02 1.933201298e+01 8.102848585e+01 1.410383034e+02 3.703713919e+01 6.129171796e+01 1.38 1.434735937e+02 9.786443719e+01 1.375878518e+02 1.434707271e+02 1.434678604e+02 1.770614844e+01 7.590826369e+01 1.335228082e+02 3.415520439e+01 5.738149652e+01 1.40 1.360004697e+02 9.167598907e+01 1.300165651e+02 1.359975371e+02 1.359946045e+02 1.616739924e+01 7.105037189e+01 1.263460032e+02 3.143697318e+01 5.366839015e+01 1.42 1.288569453e+02 8.580670348e+01 1.227968552e+02 1.288539480e+02 1.288509507e+02 1.471163713e+01 6.644249570e+01 1.194938548e+02 2.887408338e+01 5.014332065e+01 1.44 1.220296517e+02 8.024161023e+01 1.159137062e+02 1.220265909e+02 1.220235302e+02 1.333492336e+01 6.207287353e+01 1.129528822e+02 2.645858115e+01 4.679761139e+01 1.46 1.155057355e+02 7.496640348e+01 1.093527124e+02 1.155026125e+02 1.154994894e+02 1.203349991e+01 5.793027276e+01 1.067101363e+02 2.418290142e+01 4.362296975e+01 1.48 1.092728399e+02 6.996741329e+01 1.031000538e+02 1.092696555e+02 1.092664712e+02 1.080378111e+01 5.400396646e+01 1.007531796e+02 2.203984931e+01 4.061147051e+01 1.50 1.033190854e+02 6.523157840e+01 9.714247385e+01 1.033158408e+02 1.033125962e+02 9.642345736e+00 5.028371119e+01 9.507006643e+01 2.002258232e+01 3.775553984e+01 1.52 9.763305275e+01 6.074642011e+01 9.146725664e+01 9.762974883e+01 9.762644493e+01 8.545929362e+00 4.675972578e+01 8.964932444e+01 1.812459347e+01 3.504794000e+01 1.54 9.220376532e+01 5.650001730e+01 8.606220585e+01 9.220040295e+01 9.219704060e+01 7.511417197e+00 4.342267095e+01 8.447993626e+01 1.633969520e+01 3.248175473e+01 1.56 8.702067261e+01 5.248098243e+01 8.091562423e+01 8.701725262e+01 8.701383265e+01 6.535837191e+00 4.026362995e+01 7.955132218e+01 1.466200405e+01 3.005037528e+01 1.58 8.207363432e+01 4.867843862e+01 7.601629389e+01 8.207015750e+01 8.206668068e+01 5.616353485e+00 3.727408984e+01 7.485332341e+01 1.308592602e+01 2.774748695e+01 1.60 7.735290497e+01 4.508199760e+01 7.135345734e+01 7.734937204e+01 7.734583912e+01 4.750260178e+00 3.444592381e+01 7.037618588e+01 1.160614272e+01 2.556705637e+01 1.62 7.284911905e+01 4.168173866e+01 6.691679926e+01 7.284553072e+01 7.284194241e+01 3.934975386e+00 3.177137405e+01 6.611054474e+01 1.021759810e+01 2.350331917e+01 1.64 6.855327677e+01 3.846818846e+01 6.269642901e+01 6.854963372e+01 6.854599068e+01 3.168035568e+00 2.924303558e+01 6.204740941e+01 8.915485828e+00 2.155076830e+01 1.66 6.445673031e+01 3.543230164e+01 5.868286379e+01 6.445303318e+01 6.444933605e+01 2.447090141e+00 2.685384055e+01 5.817814914e+01 7.695237313e+00 1.970414279e+01 1.68 6.055117057e+01 3.256544232e+01 5.486701244e+01 6.054741996e+01 6.054366937e+01 1.769896331e+00 2.459704345e+01 5.449447921e+01 6.552510243e+00 1.795841701e+01 1.70 5.682861438e+01 2.985936635e+01 5.124015984e+01 5.682481089e+01 5.682100741e+01 1.134314270e+00 2.246620678e+01 5.098844753e+01 5.483177694e+00 1.630879042e+01 1.72 5.328139223e+01 2.730620424e+01 4.779395205e+01 5.327753644e+01 5.327368066e+01 5.383023319e-01 2.045518746e+01 4.765242187e+01 4.483317764e+00 1.475067773e+01 1.74 4.990213643e+01 2.489844493e+01 4.452038180e+01 4.989822889e+01 4.989432137e+01 -2.008733468e-02 1.855812378e+01 4.447907744e+01 3.549203684e+00 1.327969951e+01 1.76 4.668376969e+01 2.262892017e+01 4.141177476e+01 4.667981095e+01 4.667585222e+01 -5.427130434e-01 1.676942292e+01 4.146138506e+01 2.677294416e+00 1.189167317e+01 1.78 4.361949412e+01 2.049078955e+01 3.846077620e+01 4.361548473e+01 4.361147534e+01 -1.031347619e+00 1.508374903e+01 3.859259967e+01 1.864225686e+00 1.058260438e+01 1.80 4.070278068e+01 1.847752619e+01 3.566033823e+01 4.069872116e+01 4.069466165e+01 -1.487682265e+00 1.349601181e+01 3.586624933e+01 1.106801456e+00 9.348678841e+00 1.82 3.792735896e+01 1.658290305e+01 3.300370755e+01 3.792324984e+01 3.791914074e+01 -1.913330238e+00 1.200135563e+01 3.327612463e+01 4.019857918e-01 8.186254369e+00 1.84 3.528720735e+01 1.480097977e+01 3.048441360e+01 3.528304917e+01 3.527889100e+01 -2.309830362e+00 1.059514905e+01 3.081626851e+01 -2.531048703e-01 7.091853403e+00 1.86 3.277654362e+01 1.312609012e+01 2.809625723e+01 3.277233691e+01 3.276813021e+01 -2.678650376e+00 9.272974870e+00 2.848096639e+01 -8.612091009e-01 6.062155767e+00 1.88 3.038981577e+01 1.155282995e+01 2.583329985e+01 3.038556107e+01 3.038130638e+01 -3.021190131e+00 8.030620570e+00 2.626473679e+01 -1.424927488e+00 5.093991784e+00 1.90 2.812169330e+01 1.007604566e+01 2.368985289e+01 2.811739116e+01 2.811308903e+01 -3.338784631e+00 6.864069195e+00 2.416232219e+01 -1.946729328e+00 4.184335671e+00 1.92 2.596705872e+01 8.690823178e+00 2.166046776e+01 2.596270971e+01 2.595836070e+01 -3.632706948e+00 5.769490614e+00 2.216868033e+01 -2.428958986e+00 3.330299222e+00 1.94 2.392099948e+01 7.392477357e+00 1.973992621e+01 2.391660416e+01 2.391220885e+01 -3.904170986e+00 4.743233177e+00 2.027897579e+01 -2.873841957e+00 2.529125776e+00 1.96 2.197880004e+01 6.176541890e+00 1.792323095e+01 2.197435902e+01 2.196991800e+01 -4.154334135e+00 3.781815733e+00 1.848857185e+01 -3.283490640e+00 1.778184429e+00 1.98 2.013593443e+01 5.038759606e+00 1.620559682e+01 2.013144830e+01 2.012696218e+01 -4.384299791e+00 2.881919994e+00 1.679302279e+01 -3.659909832e+00 1.074964506e+00 2.00 1.838805891e+01 3.975073203e+00 1.458244214e+01 1.838352832e+01 1.837899773e+01 -4.595119767e+00 2.040383240e+00 1.518806632e+01 -4.005001960e+00 4.170702792e-01 2.02 1.673100501e+01 2.981616369e+00 1.304938047e+01 1.672643061e+01 1.672185622e+01 -4.787796593e+00 1.254191333e+00 1.366961642e+01 -4.320572068e+00 -1.977841059e-01 2.04 1.516077281e+01 2.054705289e+00 1.160221273e+01 1.515615529e+01 1.515153778e+01 -4.963285706e+00 5.204720491e-01 1.223375637e+01 -4.608332558e+00 -7.717794605e-01 2.06 1.367352442e+01 1.190830509e+00 1.023691954e+01 1.366886449e+01 1.366420457e+01 -5.122497548e+00 -1.635113045e-01 1.087673213e+01 -4.869907709e+00 -1.306996188e+00 2.08 1.226557776e+01 3.866491534e-01 8.949653935e+00 1.226087617e+01 1.225617460e+01 -5.266299566e+00 -8.003659913e-01 9.594945901e+00 -5.106837984e+00 -1.805418719e+00 2.10 1.093340056e+01 -3.610225215e-01 7.736734337e+00 1.092865809e+01 1.092391564e+01 -5.395518115e+00 -1.392575677e+00 8.384949933e+00 -5.320584117e+00 -2.268939741e+00 2.12 9.673604543e+00 -1.055216260e+00 6.594637801e+00 9.668822025e+00 9.664039514e+00 -5.510940282e+00 -1.942506006e+00 7.243440626e+00 -5.512531021e+00 -2.699364263e+00 2.14 8.482939894e+00 -1.698818625e+00 5.519993536e+00 8.478118179e+00 8.473296471e+00 -5.613314890e+00 -2.452409937e+00 6.167252805e+00 -5.683991495e+00 -3.098413490e+00 2.16 7.358289871e+00 -2.294577528e+00 4.509576682e+00 7.353429862e+00 7.348569859e+00 -5.703348121e+00 -2.924432835e+00 5.153354235e+00 -5.836209764e+00 -3.467728530e+00 2.18 6.296665652e+00 -2.845108473e+00 3.560302328e+00 6.291768295e+00 6.286870944e+00 -5.781735228e+00 -3.360617347e+00 4.198840335e+00 -5.970364842e+00 -3.808873952e+00 2.20 5.295201368e+00 -3.352900536e+00 2.669219765e+00 5.290267658e+00 5.285333955e+00 -5.849116978e+00 -3.762908062e+00 3.300929108e+00 -6.087573667e+00 -4.123341177e+00 2.22 4.351149325e+00 -3.820322075e+00 1.833506977e+00 4.346180308e+00 4.341211297e+00 -5.906106896e+00 -4.133155958e+00 2.456956254e+00 -6.188894355e+00 -4.412551725e+00 2.24 3.461875393e+00 -4.249626207e+00 1.050465334e+00 3.456872167e+00 3.451868948e+00 -5.953290316e+00 -4.473122664e+00 1.664370476e+00 -6.275329005e+00 -4.677860326e+00 2.26 2.624854585e+00 -4.642956036e+00 3.175145116e-01 2.619818305e+00 2.614782030e+00 -5.991223931e+00 -4.784484526e+00 9.207289628e-01 -6.347826245e+00 -4.920557890e+00 2.28 1.837666789e+00 -5.002349657e+00 -3.678123963e-01 1.832598667e+00 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