# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Zr # implementation = 2022--Fereidonnejad-R--Al-Zr--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 2022-10-04 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 1.281938484e+02 nan nan nan nan 0.80 nan nan nan nan nan 1.228597418e+02 nan nan nan nan 0.82 nan nan nan nan nan 1.177211743e+02 nan nan 1.592306691e+02 nan 0.84 nan nan nan nan nan 1.127714701e+02 nan nan 1.520475376e+02 nan 0.86 nan nan nan nan nan 1.080041715e+02 nan nan 1.451537772e+02 nan 0.88 nan nan nan nan nan 1.034130325e+02 nan nan 1.385383477e+02 nan 0.90 nan 2.966785477e+02 nan nan nan 9.899201150e+01 nan nan 1.321906176e+02 1.626413934e+02 0.92 nan 2.829686908e+02 nan nan nan 9.473526494e+01 2.223284935e+02 nan 1.261003498e+02 1.559678467e+02 0.94 nan 2.698297921e+02 nan nan nan 9.063714120e+01 2.123968766e+02 nan 1.202576870e+02 1.495367425e+02 0.96 nan 2.572393873e+02 nan nan nan 8.669217426e+01 2.028643335e+02 nan 1.146531376e+02 1.433398211e+02 0.98 nan 2.451758654e+02 3.043765142e+02 nan nan 8.289507790e+01 1.937156514e+02 nan 1.092775626e+02 1.373690933e+02 1.00 nan 2.336184369e+02 2.913653300e+02 nan 2.791819596e+02 7.924073990e+01 1.849361803e+02 2.679810449e+02 1.041221629e+02 1.316168315e+02 1.02 2.682468940e+02 2.225471033e+02 2.788559190e+02 2.680519994e+02 2.678571049e+02 7.572421650e+01 1.765118130e+02 2.568558051e+02 9.917846643e+01 1.260755618e+02 1.04 2.573272922e+02 2.119426279e+02 2.668299819e+02 2.571353817e+02 2.569434712e+02 7.234072704e+01 1.684289654e+02 2.461434362e+02 9.443831670e+01 1.207380554e+02 1.06 2.468049515e+02 2.017865075e+02 2.552698647e+02 2.466159857e+02 2.464270198e+02 6.908564871e+01 1.606745569e+02 2.358295392e+02 8.989386098e+01 1.155973213e+02 1.08 2.366662932e+02 1.920609449e+02 2.441585358e+02 2.364802331e+02 2.362941729e+02 6.595451151e+01 1.532359925e+02 2.259001977e+02 8.553753928e+01 1.106465981e+02 1.10 2.268981845e+02 1.827488226e+02 2.334795650e+02 2.267149916e+02 2.265317987e+02 6.294299338e+01 1.461011452e+02 2.163419625e+02 8.136207368e+01 1.058793475e+02 1.12 2.174879243e+02 1.738336778e+02 2.232171026e+02 2.173075606e+02 2.171271970e+02 6.004691541e+01 1.392583384e+02 2.071418360e+02 7.736045798e+01 1.012892462e+02 1.14 2.084232296e+02 1.652996778e+02 2.133558592e+02 2.082456577e+02 2.080680858e+02 5.726223729e+01 1.326963302e+02 1.982872574e+02 7.352594777e+01 9.687017965e+01 1.16 1.996922221e+02 1.571315965e+02 2.038810867e+02 1.995174049e+02 1.993425877e+02 5.458505286e+01 1.264042969e+02 1.897660887e+02 6.985205084e+01 9.261623531e+01 1.18 1.912834149e+02 1.493147918e+02 1.947785591e+02 1.911113158e+02 1.909392167e+02 5.201158575e+01 1.203718180e+02 1.815666009e+02 6.633251797e+01 8.852169592e+01 1.20 1.831857006e+02 1.418351838e+02 1.860345552e+02 1.830162834e+02 1.828468663e+02 4.953818529e+01 1.145888616e+02 1.736774602e+02 6.296133400e+01 8.458103344e+01 1.22 1.753883383e+02 1.346792336e+02 1.776358401e+02 1.752215674e+02 1.750547964e+02 4.716132240e+01 1.090457700e+02 1.660877154e+02 5.973270926e+01 8.078890290e+01 1.24 1.678809427e+02 1.278339236e+02 1.695696493e+02 1.677167827e+02 1.675526227e+02 4.487758572e+01 1.037332460e+02 1.587867855e+02 5.664107128e+01 7.714013652e+01 1.26 1.606534719e+02 1.212867372e+02 1.618236719e+02 1.604918880e+02 1.603303041e+02 4.268367776e+01 9.864234009e+01 1.517644471e+02 5.368105689e+01 7.362973807e+01 1.28 1.536962170e+02 1.150256408e+02 1.543860351e+02 1.535371748e+02 1.533781327e+02 4.057641131e+01 9.376443713e+01 1.450108229e+02 5.084750445e+01 7.025287726e+01 1.30 1.469997910e+02 1.090390652e+02 1.472452889e+02 1.468432566e+02 1.466867222e+02 3.855270581e+01 8.909124460e+01 1.385163705e+02 4.813544649e+01 6.700488449e+01 1.32 1.405551187e+02 1.033158884e+02 1.403903912e+02 1.404010585e+02 1.402469982e+02 3.660958395e+01 8.461478060e+01 1.322718711e+02 4.554010259e+01 6.388124561e+01 1.34 1.343534264e+02 9.784541871e+01 1.338106944e+02 1.342018071e+02 1.340501879e+02 3.474416829e+01 8.032736247e+01 1.262684190e+02 4.305687248e+01 6.087759694e+01 1.36 1.283862324e+02 9.261737867e+01 1.274959306e+02 1.282370214e+02 1.280878104e+02 3.295367810e+01 7.622159585e+01 1.204974114e+02 4.068132940e+01 5.798972040e+01 1.38 1.226453373e+02 8.762188941e+01 1.214361993e+02 1.224985023e+02 1.223516672e+02 3.123542616e+01 7.229036409e+01 1.149505380e+02 3.840921375e+01 5.521353883e+01 1.40 1.171228155e+02 8.284945570e+01 1.156219542e+02 1.169783244e+02 1.168338334e+02 2.958681575e+01 6.852681806e+01 1.096197721e+02 3.623642691e+01 5.254511138e+01 1.42 1.118110055e+02 7.829095148e+01 1.100439910e+02 1.116688269e+02 1.115266484e+02 2.800533776e+01 6.492436636e+01 1.044973603e+02 3.415902531e+01 4.998062920e+01 1.44 1.067025022e+02 7.393760595e+01 1.046934354e+02 1.065626049e+02 1.064227076e+02 2.648856777e+01 6.147666580e+01 9.957581436e+01 3.217321472e+01 4.751641107e+01 1.46 1.017901479e+02 6.978099015e+01 9.956173168e+01 1.016525011e+02 1.015148544e+02 2.503416336e+01 5.817761232e+01 9.484790186e+01 3.027534473e+01 4.514889932e+01 1.48 9.706702473e+01 6.581300412e+01 9.464063147e+01 9.693159815e+01 9.679617157e+01 2.363986143e+01 5.502133219e+01 9.030663798e+01 2.846190348e+01 4.287465582e+01 1.50 9.252644688e+01 6.202586438e+01 8.992218315e+01 9.239321045e+01 9.225997401e+01 2.230347561e+01 5.200217351e+01 8.594527726e+01 2.672951247e+01 4.069035809e+01 1.52 8.816195282e+01 5.841209205e+01 8.539872142e+01 8.803087690e+01 8.789980098e+01 2.102289377e+01 4.911469809e+01 8.175730564e+01 2.507492170e+01 3.859279554e+01 1.54 8.396729822e+01 5.496450125e+01 8.106285730e+01 8.383835354e+01 8.370940887e+01 1.979607559e+01 4.635367352e+01 7.773643284e+01 2.349500488e+01 3.657886586e+01 1.56 7.993644879e+01 5.167618806e+01 7.690746847e+01 7.980960646e+01 7.968276413e+01 1.862105022e+01 4.371406564e+01 7.387658488e+01 2.198675488e+01 3.464557148e+01 1.58 7.606357357e+01 4.854051979e+01 7.292568992e+01 7.593880503e+01 7.581403649e+01 1.749591404e+01 4.119103120e+01 7.017189697e+01 2.054727929e+01 3.279001616e+01 1.60 7.234303820e+01 4.555112470e+01 6.911090497e+01 7.222031527e+01 7.209759234e+01 1.641882842e+01 3.877991081e+01 6.661670647e+01 1.917379619e+01 3.100940168e+01 1.62 6.876939860e+01 4.270188209e+01 6.545673652e+01 6.864869343e+01 6.852798827e+01 1.538801763e+01 3.647622219e+01 6.320554624e+01 1.786363003e+01 2.930102469e+01 1.64 6.533739473e+01 3.998691278e+01 6.195703868e+01 6.521867983e+01 6.509996494e+01 1.440176675e+01 3.427565359e+01 5.993313808e+01 1.661420772e+01 2.766227356e+01 1.66 6.204194460e+01 3.740056987e+01 5.860588863e+01 6.192519283e+01 6.180844106e+01 1.345841970e+01 3.217405747e+01 5.679438647e+01 1.542305480e+01 2.609062541e+01 1.68 5.887813846e+01 3.493742993e+01 5.539757880e+01 5.876332301e+01 5.864850755e+01 1.255637730e+01 3.016744450e+01 5.378437246e+01 1.428779177e+01 2.458364321e+01 1.70 5.584123321e+01 3.259228447e+01 5.232660928e+01 5.572832758e+01 5.561542196e+01 1.169409542e+01 2.825197761e+01 5.089834778e+01 1.320613060e+01 2.313897295e+01 1.72 5.292664686e+01 3.036013174e+01 4.938768055e+01 5.281562492e+01 5.270460299e+01 1.087008313e+01 2.642396643e+01 4.813172914e+01 1.217587126e+01 2.175434096e+01 1.74 5.012995336e+01 2.823616882e+01 4.657568638e+01 5.002078929e+01 4.991162522e+01 1.008290100e+01 2.467986179e+01 4.548009271e+01 1.119489851e+01 2.042755125e+01 1.76 4.744687744e+01 2.621578405e+01 4.388570703e+01 4.733954574e+01 4.723221404e+01 9.331159378e+00 2.301625054e+01 4.293916878e+01 1.026117872e+01 1.915648296e+01 1.78 4.487328967e+01 2.429454967e+01 4.131300270e+01 4.476776516e+01 4.466224065e+01 8.613516732e+00 2.142985046e+01 4.050483661e+01 9.372756807e+00 1.793908789e+01 1.80 4.240520170e+01 2.246821481e+01 3.885300714e+01 4.230145952e+01 4.219771734e+01 7.928678101e+00 1.991750539e+01 3.817311942e+01 8.527753317e+00 1.677338815e+01 1.82 4.003876159e+01 2.073269866e+01 3.650132153e+01 3.993677719e+01 3.983479278e+01 7.275393531e+00 1.847618059e+01 3.594017957e+01 7.724361613e+00 1.565747379e+01 1.84 3.777024937e+01 1.908408400e+01 3.425370857e+01 3.766999849e+01 3.756974762e+01 6.652456594e+00 1.710295820e+01 3.380231387e+01 6.960845136e+00 1.458950061e+01 1.86 3.559607266e+01 1.751861085e+01 3.210608676e+01 3.549753138e+01 3.539899009e+01 6.058702949e+00 1.579503286e+01 3.175594907e+01 6.235534798e+00 1.356768796e+01 1.88 3.351276250e+01 1.603267049e+01 3.005452487e+01 3.341590717e+01 3.331905184e+01 5.493008945e+00 1.454970757e+01 2.979763751e+01 5.546826446e+00 1.259031666e+01 1.90 3.151696926e+01 1.462279956e+01 2.809523661e+01 3.142177654e+01 3.132658382e+01 4.954290272e+00 1.336438961e+01 2.792405283e+01 4.893178437e+00 1.165572697e+01 1.92 2.960545872e+01 1.328567451e+01 2.622457552e+01 2.951190556e+01 2.941835239e+01 4.441500655e+00 1.223658667e+01 2.613198593e+01 4.273109290e+00 1.076231663e+01 1.94 2.777510824e+01 1.201810617e+01 2.443902995e+01 2.768317187e+01 2.759123551e+01 3.953630591e+00 1.116390311e+01 2.441834100e+01 3.685195429e+00 9.908538933e+00 1.96 2.602290308e+01 1.081703458e+01 2.273521833e+01 2.593256104e+01 2.584221900e+01 3.489706123e+00 1.014403631e+01 2.278013168e+01 3.128069012e+00 9.092900911e+00 1.98 2.434593285e+01 9.679523969e+00 2.110988449e+01 2.425716295e+01 2.416839305e+01 3.048787657e+00 9.174773231e+00 2.121447735e+01 2.600415832e+00 8.313961542e+00 2.00 2.274138802e+01 8.602757964e+00 1.955989321e+01 2.265416834e+01 2.256694867e+01 2.629968814e+00 8.253987029e+00 1.971859959e+01 2.100973300e+00 7.570330023e+00 2.02 2.120655660e+01 7.584034944e+00 1.808222593e+01 2.112086551e+01 2.103517443e+01 2.232375327e+00 7.379633855e+00 1.828981866e+01 1.628528503e+00 6.860664111e+00 2.04 1.973882089e+01 6.620763593e+00 1.667397653e+01 1.965463703e+01 1.957045318e+01 1.855163958e+00 6.549749722e+00 1.692555021e+01 1.181916330e+00 6.183668498e+00 2.06 1.833565436e+01 5.710458607e+00 1.533234740e+01 1.825295664e+01 1.817025893e+01 1.497521468e+00 5.762447518e+00 1.562330199e+01 7.600176674e-01 5.538093250e+00 2.08 1.699461860e+01 4.850736569e+00 1.405464548e+01 1.691338620e+01 1.683215380e+01 1.158663606e+00 5.015914115e+00 1.438067074e+01 3.617576676e-01 4.922732301e+00 2.10 1.571336042e+01 4.039311978e+00 1.283827856e+01 1.563357277e+01 1.555378512e+01 8.378341401e-01 4.308407586e+00 1.319533915e+01 -1.389593133e-02 4.336421979e+00 2.12 1.448960895e+01 3.273993427e+00 1.168075167e+01 1.441124576e+01 1.433288256e+01 5.343039131e-01 3.638254529e+00 1.206507297e+01 -3.679344122e-01 3.778039598e+00 2.14 1.332117297e+01 2.552679926e+00 1.057966355e+01 1.324421418e+01 1.316725540e+01 2.473699351e-01 3.003847482e+00 1.098771810e+01 -7.013096320e-01 3.246502080e+00 2.16 1.220593819e+01 1.873357368e+00 9.532703352e+00 1.213036402e+01 1.205478984e+01 -2.364550156e-02 2.403642442e+00 9.961197922e+00 -1.014935518e+00 2.740764635e+00 2.18 1.114186469e+01 1.234095117e+00 8.537647335e+00 1.106765559e+01 1.099344650e+01 -2.793956712e-01 1.836156463e+00 8.983510629e+00 -1.309689504e+00 2.259819473e+00 2.20 1.012698445e+01 6.330427414e-01 7.592355759e+00 1.005412115e+01 9.981257843e+00 -5.205102417e-01 1.299965356e+00 8.052726648e+00 -1.586413920e+00 1.802694562e+00 2.22 9.159398940e+00 6.842685854e-02 6.694769850e+00 9.087862377e+00 9.016325814e+00 -7.475960735e-01 7.937014614e-01 7.166986179e+00 -1.845917327e+00 1.368452430e+00 2.24 8.237276759e+00 -4.614518950e-01 5.842908886e+00 8.167048134e+00 8.096819508e+00 -9.612379891e-01 3.160515156e-01 6.324496796e+00 -2.088975800e+00 9.561889997e-01 2.26 7.358851409e+00 -9.582217806e-01 5.034867378e+00 7.289912156e+00 7.220972904e+00 -1.161999523e+00 -1.342454171e-01 5.523531133e+00 -2.316334169e+00 5.650324618e-01 2.28 6.522419097e+00 -1.423442762e+00 4.268812348e+00 6.454750890e+00 6.387082683e+00 -1.350423642e+00 -5.583999258e-01 4.762424647e+00 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