# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Al # implementation = 2017--Kim-J-S--Pt-Al--LAMMPS--ipr1 # composition = AlPt3 # 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 1.030475469e+03 nan nan 1.06 9.488464408e+02 nan nan 1.08 8.734005915e+02 nan nan 1.10 8.036825738e+02 nan nan 1.12 7.392698598e+02 9.775597213e+02 nan 1.14 6.797704173e+02 9.071543784e+02 nan 1.16 6.248205490e+02 8.415700319e+02 1.001710478e+03 1.18 5.740828807e+02 7.804874115e+02 9.315947790e+02 1.20 5.272444911e+02 7.236078394e+02 8.661293879e+02 1.22 4.840151738e+02 6.706519300e+02 8.050170934e+02 1.24 4.441258184e+02 6.213583735e+02 7.479791158e+02 1.26 4.073269057e+02 5.754827918e+02 6.947539941e+02 1.28 3.733871105e+02 5.327966676e+02 6.450965374e+02 1.30 3.420920001e+02 4.930863380e+02 5.987768396e+02 1.32 3.132428250e+02 4.561520527e+02 5.555793517e+02 1.34 2.866553952e+02 4.218070882e+02 5.153020090e+02 1.36 2.621590357e+02 3.898769201e+02 4.777554111e+02 1.38 2.395956147e+02 3.601984438e+02 4.427620488e+02 1.40 2.188186411e+02 3.326192470e+02 4.101555790e+02 1.42 1.996924261e+02 3.069969250e+02 3.797801412e+02 1.44 1.820913040e+02 2.831984407e+02 3.514897156e+02 1.46 1.658989068e+02 2.610995233e+02 3.251475194e+02 1.48 1.510074927e+02 2.405841059e+02 3.006254393e+02 1.50 1.373173203e+02 2.215437976e+02 2.778034974e+02 1.52 1.247360683e+02 2.038773892e+02 2.565693502e+02 1.54 1.131782960e+02 1.874903896e+02 2.368178166e+02 1.56 1.025649426e+02 1.722945924e+02 2.184504352e+02 1.58 9.282286249e+01 1.582076682e+02 2.013750474e+02 1.60 8.388439254e+01 1.451527846e+02 1.855054066e+02 1.62 7.568695180e+01 1.330582486e+02 1.707608103e+02 1.64 6.817266926e+01 1.218571728e+02 1.570657547e+02 1.66 6.128803800e+01 1.114871622e+02 1.443496105e+02 1.68 5.498359467e+01 1.018900212e+02 1.325463176e+02 1.70 4.921362200e+01 9.301147889e+01 1.215940994e+02 1.72 4.393587231e+01 8.480093226e+01 1.114351941e+02 1.74 3.911131150e+01 7.721120562e+01 1.020156014e+02 1.76 3.470388114e+01 7.019832543e+01 9.328484676e+01 1.78 3.068027798e+01 6.372130944e+01 8.519575791e+01 1.80 2.700974941e+01 5.774196958e+01 7.770425655e+01 1.82 2.366390357e+01 5.222472724e+01 7.076916218e+01 1.84 2.061653364e+01 4.713644069e+01 6.435200812e+01 1.86 1.784345451e+01 4.244624338e+01 5.841686890e+01 1.88 1.532235157e+01 3.812539293e+01 5.293019830e+01 1.90 1.303264058e+01 3.414712961e+01 4.786067736e+01 1.92 1.095533762e+01 3.048654422e+01 4.317907182e+01 1.94 9.072938707e+00 2.712045435e+01 3.885809845e+01 1.96 7.369308161e+00 2.402728883e+01 3.487229961e+01 1.98 5.829575217e+00 2.118697956e+01 3.119792565e+01 2.00 4.440038259e+00 1.858086052e+01 2.781282468e+01 2.02 3.188076025e+00 1.619157326e+01 2.469633920e+01 2.04 2.062065491e+00 1.400297866e+01 2.182920916e+01 2.06 1.051305775e+00 1.200007439e+01 1.919348118e+01 2.08 1.459476273e-01 1.016891788e+01 1.677242341e+01 2.10 -6.630717276e-01 8.496554244e+00 1.455044581e+01 2.12 -1.384088991e+00 6.970949056e+00 1.251302538e+01 2.14 -2.024770663e+00 5.580925489e+00 1.064663618e+01 2.16 -2.592164725e+00 4.316105664e+00 8.938683777e+00 2.18 -3.092748487e+00 3.166855826e+00 7.377443826e+00 2.20 -3.532472805e+00 2.124235219e+00 5.952004567e+00 2.22 -3.916803023e+00 1.179948306e+00 4.652212996e+00 2.24 -4.250756811e+00 3.263002230e-01 3.468624465e+00 2.26 -4.538939123e+00 -4.438448411e-01 2.392455506e+00 2.28 -4.785574570e+00 -1.137102438e+00 1.415539692e+00 2.30 -4.994537291e+00 -1.759604088e+00 5.302863194e-01 2.32 -5.169378569e+00 -2.317031045e+00 -2.703582371e-01 2.34 -5.313352367e+00 -2.814645815e+00 -9.929466769e-01 2.36 -5.429438881e+00 -3.257321524e+00 -1.643564589e+00 2.38 -5.520366322e+00 -3.649569320e+00 -2.227862072e+00 2.40 -5.588631015e+00 -3.995563906e+00 -2.751083299e+00 2.42 -5.636515951e+00 -4.299167349e+00 -3.218094160e+00 2.44 -5.666107931e+00 -4.563951252e+00 -3.633408088e+00 2.46 -5.679313353e+00 -4.793217439e+00 -4.001210209e+00 2.48 -5.677872813e+00 -4.990017198e+00 -4.325379896e+00 2.50 -5.663374548e+00 -5.157169228e+00 -4.609511842e+00 2.52 -5.637266845e+00 -5.297276335e+00 -4.856935746e+00 2.54 -5.600869481e+00 -5.412740994e+00 -5.070734690e+00 2.56 -5.555384263e+00 -5.505779823e+00 -5.253762310e+00 2.58 -5.501904748e+00 -5.578437063e+00 -5.408658808e+00 2.60 -5.441425198e+00 -5.632597120e+00 -5.537865914e+00 2.62 -5.374848820e+00 -5.669996239e+00 -5.643640839e+00 2.64 -5.302995368e+00 -5.692233351e+00 -5.728069291e+00 2.66 -5.226608131e+00 -5.700780181e+00 -5.793077623e+00 2.68 -5.146360368e+00 -5.696990627e+00 -5.840444160e+00 2.70 -5.062861233e+00 -5.682109491e+00 -5.871809756e+00 2.72 -4.976661219e+00 -5.657280595e+00 -5.888687642e+00 2.74 -4.888257169e+00 -5.623554316e+00 -5.892472598e+00 2.76 -4.798096882e+00 -5.581894592e+00 -5.884449508e+00 2.78 -4.706583346e+00 -5.533185425e+00 -5.865801321e+00 2.80 -4.614078628e+00 -5.478236927e+00 -5.837616470e+00 2.82 -4.520907445e+00 -5.417790927e+00 -5.800895781e+00 2.84 -4.427360447e+00 -5.352526174e+00 -5.756558905e+00 2.86 -4.333697224e+00 -5.283063175e+00 -5.705450302e+00 2.88 -4.240149075e+00 -5.209968671e+00 -5.648344810e+00 2.90 -4.146921538e+00 -5.133759799e+00 -5.585952827e+00 2.92 -4.054196713e+00 -5.054907944e+00 -5.518925132e+00 2.94 -3.962135397e+00 -4.973842311e+00 -5.447857359e+00 2.96 -3.870879032e+00 -4.890953242e+00 -5.373294170e+00 2.98 -3.780551491e+00 -4.806595279e+00 -5.295733118e+00 3.00 -3.691260720e+00 -4.721090008e+00 -5.215628244e+00 3.02 -3.603100229e+00 -4.634728691e+00 -5.133393419e+00 3.04 -3.516150467e+00 -4.547774700e+00 -5.049405440e+00 3.06 -3.430480068e+00 -4.460465773e+00 -4.964006911e+00 3.08 -3.346147004e+00 -4.373016098e+00 -4.877508912e+00 3.10 -3.263199620e+00 -4.285618239e+00 -4.790193476e+00 3.12 -3.181677597e+00 -4.198444923e+00 -4.702315885e+00 3.14 -3.101612816e+00 -4.111650687e+00 -4.614106800e+00 3.16 -3.023030156e+00 -4.025373394e+00 -4.525774234e+00 3.18 -2.945948216e+00 -3.939735645e+00 -4.437505381e+00 3.20 -2.870379973e+00 -3.854846074e+00 -4.349468305e+00 3.22 -2.796333383e+00 -3.770800545e+00 -4.261813511e+00 3.24 -2.723811925e+00 -3.687683256e+00 -4.174675393e+00 3.26 -2.652815100e+00 -3.605567757e+00 -4.088173574e+00 3.28 -2.583338879e+00 -3.524517888e+00 -4.002414149e+00 3.30 -2.515376110e+00 -3.444588646e+00 -3.917490827e+00 3.32 -2.448916895e+00 -3.365826979e+00 -3.833485993e+00 3.34 -2.383948918e+00 -3.288272516e+00 -3.750471683e+00 3.36 -2.320457756e+00 -3.211958246e+00 -3.668510488e+00 3.38 -2.258427151e+00 -3.136911132e+00 -3.587656388e+00 3.40 -2.197839258e+00 -3.063152687e+00 -3.507955514e+00 3.42 -2.138674869e+00 -2.990699489e+00 -3.429446861e+00 3.44 -2.080913620e+00 -2.919563667e+00 -3.352162937e+00 3.46 -2.024534165e+00 -2.849753341e+00 -3.276130366e+00 3.48 -1.969514349e+00 -2.781273020e+00 -3.201370434e+00 3.50 -1.915831346e+00 -2.714123978e+00 -3.127899602e+00 3.52 -1.863461797e+00 -2.648304592e+00 -3.055729971e+00 3.54 -1.812381928e+00 -2.583810646e+00 -2.984869711e+00 3.56 -1.762567649e+00 -2.520635623e+00 -2.915323452e+00 3.58 -1.713994657e+00 -2.458770955e+00 -2.847092648e+00 3.60 -1.666638512e+00 -2.398206267e+00 -2.780175905e+00 3.62 -1.620474718e+00 -2.338929588e+00 -2.714569287e+00 3.64 -1.575478781e+00 -2.280927545e+00 -2.650266589e+00 3.66 -1.531626275e+00 -2.224185549e+00 -2.587259595e+00 3.68 -1.488892888e+00 -2.168687951e+00 -2.525538304e+00 3.70 -1.447254467e+00 -2.114418193e+00 -2.465091148e+00 3.72 -1.406687061e+00 -2.061358938e+00 -2.405905178e+00 3.74 -1.367166951e+00 -2.009492198e+00 -2.347966247e+00 3.76 -1.328670680e+00 -1.958799437e+00 -2.291259162e+00 3.78 -1.291175081e+00 -1.909261674e+00 -2.235767835e+00 3.80 -1.254657293e+00 -1.860859573e+00 -2.181475411e+00 3.82 -1.219094787e+00 -1.813573521e+00 -2.128364392e+00 3.84 -1.184465372e+00 -1.767383703e+00 -2.076416738e+00 3.86 -1.150747218e+00 -1.722270165e+00 -2.025613975e+00 3.88 -1.117918854e+00 -1.678212875e+00 -1.975937274e+00 3.90 -1.085959186e+00 -1.635191772e+00 -1.927367534e+00 3.92 -1.054847499e+00 -1.593186816e+00 -1.879885455e+00 3.94 -1.024563460e+00 -1.552178025e+00 -1.833471602e+00 3.96 -9.950871239e-01 -1.512145517e+00 -1.788106460e+00 3.98 -9.663989326e-01 -1.473069538e+00 -1.743770487e+00 4.00 -9.384797165e-01 -1.434930490e+00 -1.700444161e+00 4.02 -9.113106937e-01 -1.397708961e+00 -1.658108017e+00 4.04 -8.848734681e-01 -1.361385740e+00 -1.616742688e+00 4.06 -8.591500277e-01 -1.325941842e+00 -1.576328933e+00 4.08 -8.341227407e-01 -1.291358519e+00 -1.536847665e+00 4.10 -8.097743527e-01 -1.257617276e+00 -1.498279980e+00 4.12 -7.860879822e-01 -1.224699885e+00 -1.460607169e+00 4.14 -7.630471162e-01 -1.192588390e+00 -1.423810748e+00 4.16 -7.406356053e-01 -1.161265116e+00 -1.387872464e+00 4.18 -7.188376585e-01 -1.130712679e+00 -1.352774312e+00 4.20 -6.976378377e-01 -1.100913986e+00 -1.318498547e+00 4.22 -6.770210522e-01 -1.071852243e+00 -1.285027693e+00 4.24 -6.569725530e-01 -1.043510953e+00 -1.252344549e+00 4.26 -6.374779266e-01 -1.015873922e+00 -1.220432196e+00 4.28 -6.185230891e-01 -9.889252569e-01 -1.189274001e+00 4.30 -6.000942804e-01 -9.626493662e-01 -1.158853623e+00 4.32 -5.821780577e-01 -9.370309588e-01 -1.129155011e+00 4.34 -5.647612899e-01 -9.120550430e-01 -1.100162408e+00 4.36 -5.478311509e-01 -8.877069241e-01 -1.071860349e+00 4.38 -5.313751138e-01 -8.639722023e-01 -1.044233666e+00 4.40 -5.153809451e-01 -8.408367696e-01 -1.017267479e+00 4.42 -4.998366984e-01 -8.182868065e-01 -9.909472017e-01 4.44 -4.847307083e-01 -7.963087788e-01 -9.652585340e-01 4.46 -4.700515850e-01 -7.748894335e-01 -9.401874625e-01 4.48 -4.557882081e-01 -7.540157951e-01 -9.157202557e-01 4.50 -4.419297211e-01 -7.336751612e-01 -8.918434615e-01 4.52 -4.284655258e-01 -7.138550984e-01 -8.685439034e-01 4.54 -4.153852765e-01 -6.945434379e-01 -8.458086762e-01 4.56 -4.026788747e-01 -6.757282705e-01 -8.236251423e-01 4.58 -3.903364639e-01 -6.573979429e-01 -8.019809272e-01 4.60 -3.783484240e-01 -6.395410524e-01 -7.808639154e-01 4.62 -3.667053665e-01 -6.221464424e-01 -7.602622455e-01 4.64 -3.553981291e-01 -6.052031982e-01 -7.401643060e-01 4.66 -3.444177712e-01 -5.887006416e-01 -7.205587304e-01 4.68 -3.337555684e-01 -5.726283269e-01 -7.014343929e-01 4.70 -3.234030082e-01 -5.569760363e-01 -6.827804033e-01 4.72 -3.133517853e-01 -5.417337748e-01 -6.645861028e-01 4.74 -3.035937967e-01 -5.268917662e-01 -6.468410593e-01 4.76 -2.941211377e-01 -5.124404486e-01 -6.295350625e-01 4.78 -2.849260971e-01 -4.983704698e-01 -6.126581196e-01 4.80 -2.760011531e-01 -4.846726830e-01 -5.962004508e-01 4.82 -2.673389622e-01 -4.713381427e-01 -5.801524849e-01 4.84 -2.589242267e-01 -4.583581004e-01 -5.645048547e-01 4.86 -2.534459773e-01 -4.457240004e-01 -5.492483929e-01 4.88 -2.882428040e-01 -4.334274759e-01 -5.343741280e-01 4.90 -3.522418128e-01 -4.214603450e-01 -5.198732796e-01 4.92 -3.444890958e-01 -4.098146065e-01 -5.057372550e-01 4.94 -3.369144060e-01 -3.984824366e-01 -4.919576446e-01 4.96 -3.295132329e-01 -3.874561848e-01 -4.785262186e-01 4.98 -3.222811885e-01 -3.767283702e-01 -4.654349227e-01 5.00 -3.152140047e-01 -3.662916784e-01 -4.526758745e-01 5.02 -3.083075298e-01 -3.561389571e-01 -4.402413598e-01 5.04 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