# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Fe3H # 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 3.543313206e+02 nan nan 0.98 3.529274594e+02 nan nan 1.00 3.515767276e+02 nan nan 1.02 3.502430144e+02 nan nan 1.04 3.489767791e+02 nan nan 1.06 3.478627722e+02 3.522008712e+02 nan 1.08 3.469312015e+02 3.506111344e+02 3.746142051e+02 1.10 3.461230493e+02 3.491977557e+02 3.735871339e+02 1.12 3.453708152e+02 3.478892935e+02 3.721011646e+02 1.14 3.446938074e+02 3.466607204e+02 3.703575912e+02 1.16 3.441326493e+02 3.455154471e+02 3.686043890e+02 1.18 3.436245771e+02 3.444569092e+02 3.669732464e+02 1.20 3.431512270e+02 3.434893936e+02 3.658029024e+02 1.22 3.427664745e+02 3.425898276e+02 3.650639486e+02 1.24 3.425008785e+02 3.417418454e+02 3.646824223e+02 1.26 3.424343571e+02 3.409556299e+02 3.644128377e+02 1.28 3.425465089e+02 3.402446379e+02 3.638006479e+02 1.30 3.427523929e+02 3.396032037e+02 3.626307417e+02 1.32 3.429440991e+02 3.390254736e+02 3.613472178e+02 1.34 3.430685521e+02 3.385071185e+02 3.601359660e+02 1.36 3.419432908e+02 3.380340596e+02 3.589648269e+02 1.38 2.879331607e+02 3.376014092e+02 3.578364776e+02 1.40 2.461949778e+02 3.372123002e+02 3.566751423e+02 1.42 2.104326227e+02 3.368809666e+02 3.553985174e+02 1.44 1.770724764e+02 3.366091630e+02 3.539987062e+02 1.46 1.463035838e+02 3.298104459e+02 3.525404434e+02 1.48 1.188348054e+02 3.117256960e+02 3.510386047e+02 1.50 9.569869569e+01 2.703523637e+02 3.495232233e+02 1.52 7.580374602e+01 2.298109749e+02 3.480474899e+02 1.54 5.970519853e+01 1.953613967e+02 3.039178261e+02 1.56 4.722887266e+01 1.649016294e+02 2.571593218e+02 1.58 3.756450276e+01 1.379653068e+02 2.200601887e+02 1.60 2.899954136e+01 1.153669052e+02 1.909819344e+02 1.62 2.093598914e+01 9.727238267e+01 1.661390417e+02 1.64 1.398994520e+01 8.299066034e+01 1.405542760e+02 1.66 8.660998216e+00 7.111496417e+01 1.146786981e+02 1.68 4.982715919e+00 6.032681504e+01 9.127159437e+01 1.70 2.609256569e+00 5.021875166e+01 7.194510175e+01 1.72 1.021292456e+00 3.994149093e+01 5.722605167e+01 1.74 -2.233851002e-02 2.963626944e+01 4.576283500e+01 1.76 -6.741571123e-01 2.049374202e+01 3.632015866e+01 1.78 -1.041700471e+00 1.335417048e+01 2.878269976e+01 1.80 -1.258719880e+00 8.344725661e+00 2.275354292e+01 1.82 -1.458260438e+00 4.949414378e+00 1.758810300e+01 1.84 -1.731260696e+00 2.579148698e+00 1.319558416e+01 1.86 -2.027797886e+00 9.463150354e-01 9.523403643e+00 1.88 -2.296639754e+00 -1.371972854e-01 6.478519422e+00 1.90 -2.510818806e+00 -8.563070213e-01 3.905407108e+00 1.92 -2.691543270e+00 -1.354060904e+00 1.857849961e+00 1.94 -2.853416254e+00 -1.710459024e+00 3.387379215e-01 1.96 -2.979629484e+00 -1.968400117e+00 -7.023440186e-01 1.98 -3.075666898e+00 -2.158857502e+00 -1.374365848e+00 2.00 -3.166486204e+00 -2.336126559e+00 -1.764027264e+00 2.02 -3.252517492e+00 -2.508238538e+00 -1.975566204e+00 2.04 -3.324609663e+00 -2.665204032e+00 -2.114511544e+00 2.06 -3.382721325e+00 -2.809012786e+00 -2.305845350e+00 2.08 -3.429880521e+00 -2.939949945e+00 -2.541989620e+00 2.10 -3.468316893e+00 -3.061571112e+00 -2.770864974e+00 2.12 -3.498537022e+00 -3.158814445e+00 -2.952047932e+00 2.14 -3.519628021e+00 -3.233983072e+00 -3.086307678e+00 2.16 -3.531060921e+00 -3.298013867e+00 -3.191398811e+00 2.18 -3.532726548e+00 -3.351086265e+00 -3.279832822e+00 2.20 -3.524462471e+00 -3.393374194e+00 -3.356481269e+00 2.22 -3.506588405e+00 -3.427711789e+00 -3.423209412e+00 2.24 -3.481552606e+00 -3.456246901e+00 -3.477351828e+00 2.26 -3.451985485e+00 -3.479400612e+00 -3.514408025e+00 2.28 -3.421512154e+00 -3.496240054e+00 -3.536664753e+00 2.30 -3.394080451e+00 -3.506353438e+00 -3.548873001e+00 2.32 -3.369619041e+00 -3.510429585e+00 -3.552653214e+00 2.34 -3.343150132e+00 -3.509789404e+00 -3.550739765e+00 2.36 -3.315407414e+00 -3.506592368e+00 -3.544809598e+00 2.38 -3.287533815e+00 -3.503110204e+00 -3.533027315e+00 2.40 -3.260489584e+00 -3.501238883e+00 -3.517457899e+00 2.42 -3.234868372e+00 -3.500704428e+00 -3.500133456e+00 2.44 -3.211403730e+00 -3.499916299e+00 -3.482490042e+00 2.46 -3.190278748e+00 -3.501056166e+00 -3.465544782e+00 2.48 -3.170696059e+00 -3.502830229e+00 -3.450079100e+00 2.50 -3.151356423e+00 -3.500191480e+00 -3.436567811e+00 2.52 -3.130236834e+00 -3.492875303e+00 -3.424578426e+00 2.54 -3.105349893e+00 -3.480768133e+00 -3.413137668e+00 2.56 -3.075373755e+00 -3.463922740e+00 -3.400998944e+00 2.58 -3.038855707e+00 -3.442395303e+00 -3.387256234e+00 2.60 -2.995627587e+00 -3.415936717e+00 -3.370408658e+00 2.62 -2.946574446e+00 -3.384492493e+00 -3.348382420e+00 2.64 -2.892834327e+00 -3.348001862e+00 -3.318902512e+00 2.66 -2.833776385e+00 -3.306446116e+00 -3.280977274e+00 2.68 -2.768275978e+00 -3.260597753e+00 -3.236886972e+00 2.70 -2.698099823e+00 -3.210795232e+00 -3.190432908e+00 2.72 -2.623420144e+00 -3.156065386e+00 -3.146160617e+00 2.74 -2.539836201e+00 -3.097344458e+00 -3.110668619e+00 2.76 -2.450587233e+00 -3.036423429e+00 -3.090745397e+00 2.78 -2.361181472e+00 -2.975851506e+00 -3.090385969e+00 2.80 -2.269426666e+00 -2.918356130e+00 -3.094521527e+00 2.82 -2.178992729e+00 -2.866631650e+00 -3.096470227e+00 2.84 -2.068796958e+00 -2.822310706e+00 -3.093202368e+00 2.86 -1.958786802e+00 -2.786609324e+00 -3.082653509e+00 2.88 -1.855956028e+00 -2.759236833e+00 -3.063483583e+00 2.90 -1.759470290e+00 -2.739222974e+00 -3.035757017e+00 2.92 -1.668388982e+00 -2.725031642e+00 -2.999503892e+00 2.94 -1.581827940e+00 -2.713410923e+00 -2.954551338e+00 2.96 -1.499639789e+00 -2.699741121e+00 -2.899920879e+00 2.98 -1.424760068e+00 -2.681460636e+00 -2.836457830e+00 3.00 -1.358897628e+00 -2.656880401e+00 -2.765023639e+00 3.02 -1.302919293e+00 -2.624246859e+00 -2.686914419e+00 3.04 -1.256187324e+00 -2.581496601e+00 -2.604229025e+00 3.06 -1.217851779e+00 -2.526593811e+00 -2.520035788e+00 3.08 -1.187164542e+00 -2.457141200e+00 -2.438524759e+00 3.10 -1.163433286e+00 -2.372948213e+00 -2.364825646e+00 3.12 -1.138280142e+00 -2.272592567e+00 -2.296798881e+00 3.14 -1.102645724e+00 -2.151144378e+00 -2.230658877e+00 3.16 -1.052718439e+00 -2.001598728e+00 -2.168243169e+00 3.18 -9.903997671e-01 -1.850891948e+00 -2.112335393e+00 3.20 -9.204389455e-01 -1.710154357e+00 -2.065015210e+00 3.22 -8.474589588e-01 -1.589645759e+00 -2.022487694e+00 3.24 -7.760461194e-01 -1.499621180e+00 -1.992077393e+00 3.26 -7.106840335e-01 -1.419371408e+00 -1.972907749e+00 3.28 -6.560426307e-01 -1.343903266e+00 -1.961505284e+00 3.30 -6.179735907e-01 -1.273991702e+00 -1.953917097e+00 3.32 -6.009877151e-01 -1.210124226e+00 -1.945479751e+00 3.34 -5.894728867e-01 -1.152733398e+00 -1.931596064e+00 3.36 -5.794426294e-01 -1.102251325e+00 -1.907470514e+00 3.38 -5.717116249e-01 -1.059110236e+00 -1.867099776e+00 3.40 -5.671009678e-01 -1.023741918e+00 -1.805755524e+00 3.42 -5.664673074e-01 -9.965650520e-01 -1.720074607e+00 3.44 -5.707599606e-01 -9.769586363e-01 -1.614466313e+00 3.46 -5.776155224e-01 -9.627560230e-01 -1.495753498e+00 3.48 -5.847268715e-01 -9.518213604e-01 -1.369926063e+00 3.50 -5.918162551e-01 -9.422214096e-01 -1.243015857e+00 3.52 -5.985517735e-01 -9.321010227e-01 -1.121314411e+00 3.54 -6.046058140e-01 -9.196199476e-01 -1.011924630e+00 3.56 -6.099122586e-01 -9.029382921e-01 -9.221530561e-01 3.58 -6.147536907e-01 -8.802162621e-01 -8.590751334e-01 3.60 -6.192314975e-01 -8.496133269e-01 -8.088698278e-01 3.62 -6.233549721e-01 -8.097376790e-01 -7.595923525e-01 3.64 -6.274510399e-01 -7.623989680e-01 -7.119732653e-01 3.66 -6.318542720e-01 -7.106246873e-01 -6.667445869e-01 3.68 -6.368975252e-01 -6.573562691e-01 -6.246378467e-01 3.70 -6.429139426e-01 -6.055234711e-01 -5.863874942e-01 3.72 -6.502546611e-01 -5.580171096e-01 -5.527131176e-01 3.74 -6.592446943e-01 -5.174914144e-01 -5.239371855e-01 3.76 -6.701886020e-01 -4.865059615e-01 -5.000334197e-01 3.78 -6.833893411e-01 -4.678234128e-01 -4.809325430e-01 3.80 -6.990999056e-01 -4.637782579e-01 -4.665628671e-01 3.82 -7.170140114e-01 -4.653140692e-01 -4.568130203e-01 3.84 -7.364804345e-01 -4.682957472e-01 -4.515326344e-01 3.86 -7.568452379e-01 -4.727564121e-01 -4.505689300e-01 3.88 -7.774575871e-01 -4.787292242e-01 -4.537688128e-01 3.90 -7.977398147e-01 -4.862474412e-01 -4.609791921e-01 3.92 -8.171935184e-01 -4.953441465e-01 -4.720466262e-01 3.94 -8.353259408e-01 -5.060467253e-01 -4.868179346e-01 3.96 -8.516487110e-01 -5.183677129e-01 -5.050146510e-01 3.98 -8.656767089e-01 -5.323212295e-01 -5.257807481e-01 4.00 -8.769379717e-01 -5.479553009e-01 -5.481422828e-01 4.02 -8.849679649e-01 -5.653351410e-01 -5.712111867e-01 4.04 -8.893057831e-01 -5.844012999e-01 -5.941691356e-01 4.06 -8.896299779e-01 -6.047981704e-01 -6.162794452e-01 4.08 -8.862459836e-01 -6.261270347e-01 -6.368220576e-01 4.10 -8.796394629e-01 -6.479896522e-01 -6.550781325e-01 4.12 -8.702970285e-01 -6.699872690e-01 -6.703296510e-01 4.14 -8.587073379e-01 -6.917213391e-01 -6.818599874e-01 4.16 -8.453552153e-01 -7.127932140e-01 -6.889536468e-01 4.18 -8.306227340e-01 -7.328099462e-01 -6.911197309e-01 4.20 -8.147979869e-01 -7.513959888e-01 -6.889569531e-01 4.22 -7.981678236e-01 -7.681792454e-01 -6.833381177e-01 4.24 -7.810213619e-01 -7.827874207e-01 -6.751046291e-01 4.26 -7.636473685e-01 -7.948452034e-01 -6.650934457e-01 4.28 -7.463230369e-01 -8.039510340e-01 -6.541030507e-01 4.30 -7.293195570e-01 -8.097194610e-01 -6.429133454e-01 4.32 -7.128379991e-01 -8.120620796e-01 -6.323004575e-01 4.34 -6.969358993e-01 -8.110888090e-01 -6.230644901e-01 4.36 -6.817019889e-01 -8.070913698e-01 -6.162738137e-01 4.38 -6.672550020e-01 -8.004723922e-01 -6.131766134e-01 4.40 -6.536984554e-01 -7.916366011e-01 -6.123796636e-01 4.42 -6.411002544e-01 -7.809902751e-01 -6.109562117e-01 4.44 -6.295308188e-01 -7.689451860e-01 -6.091660602e-01 4.46 -6.191509743e-01 -7.559145534e-01 -6.073125716e-01 4.48 -6.101732578e-01 -7.423117607e-01 -6.056987766e-01 4.50 -6.028091531e-01 -7.285501954e-01 -6.046273239e-01 4.52 -5.972686976e-01 -7.150431456e-01 -6.044004287e-01 4.54 -5.937609803e-01 -7.022019051e-01 -6.053171591e-01 4.56 -5.924841878e-01 -6.904245068e-01 -6.076572214e-01 4.58 -5.933100086e-01 -6.800740767e-01 -6.116929058e-01 4.60 -5.957659798e-01 -6.714609436e-01 -6.176967132e-01 4.62 -5.993680602e-01 -6.648935929e-01 -6.259411903e-01 4.64 -6.036801911e-01 -6.606805930e-01 -6.366994173e-01 4.66 -6.082550511e-01 -6.590222891e-01 -6.500871635e-01 4.68 -6.125534826e-01 -6.597925432e-01 -6.657561388e-01 4.70 -6.160108398e-01 -6.628012415e-01 -6.832705468e-01 4.72 -6.180515201e-01 -6.678579051e-01 -7.021947271e-01 4.74 -6.181186715e-01 -6.747724536e-01 -7.220942671e-01 4.76 -6.156926795e-01 -6.833545788e-01 -7.425350620e-01 4.78 -6.102589555e-01 -6.934140519e-01 -7.630839107e-01 4.80 -6.013062490e-01 -7.047604847e-01 -7.833077050e-01 4.82 -5.884222076e-01 -7.172067945e-01 -8.027783644e-01 4.84 -5.720266600e-01 -7.305602426e-01 -8.210895012e-01 4.86 -5.529351625e-01 -7.443822370e-01 -8.378423860e-01 4.88 -5.319294990e-01 -7.580563128e-01 -8.526381310e-01 4.90 -5.097945012e-01 -7.709646741e-01 -8.650783124e-01 4.92 -4.873206144e-01 -7.825077195e-01 -8.747638065e-01 4.94 -4.653039467e-01 -7.920932654e-01 -8.812952783e-01 4.96 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