# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = AlNi # 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 2024-11-27 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 2.106833471e+02 2.106833471e+02 nan nan 0.80 nan nan nan nan 1.973395581e+02 1.973395581e+02 nan nan 0.82 nan nan nan nan 1.847910007e+02 1.847910007e+02 nan nan 0.84 nan nan nan nan 1.729911238e+02 1.729911238e+02 nan nan 0.86 nan nan nan nan 1.618961354e+02 1.618961354e+02 nan nan 0.88 nan nan nan nan 1.514648318e+02 1.514648318e+02 nan nan 0.90 2.205756367e+02 2.205756367e+02 nan nan 1.416584374e+02 1.416584374e+02 nan nan 0.92 2.062426888e+02 2.062426888e+02 nan nan 1.324404565e+02 1.324404565e+02 nan nan 0.94 1.927644595e+02 1.927644595e+02 nan nan 1.237765335e+02 1.237765335e+02 nan nan 0.96 1.800923032e+02 1.800923032e+02 nan nan 1.156343232e+02 1.156343232e+02 nan nan 0.98 1.681802552e+02 1.681802552e+02 2.704622216e+02 2.704622216e+02 1.079833687e+02 1.079833687e+02 nan nan 1.00 1.569848871e+02 1.569848871e+02 2.529929257e+02 2.529929257e+02 1.007949881e+02 1.007949881e+02 2.977422330e+02 2.977422330e+02 1.02 1.464651703e+02 1.464651703e+02 2.365634532e+02 2.365634532e+02 9.404216776e+01 9.404216776e+01 2.787024774e+02 2.787024774e+02 1.04 1.365823470e+02 1.365823470e+02 2.211147727e+02 2.211147727e+02 8.769946267e+01 8.769946267e+01 2.607911568e+02 2.607911568e+02 1.06 1.272998073e+02 1.272998073e+02 2.065910869e+02 2.065910869e+02 8.174290305e+01 8.174290305e+01 2.439442265e+02 2.439442265e+02 1.08 1.185829735e+02 1.185829735e+02 1.929396609e+02 1.929396609e+02 7.614990704e+01 7.614990704e+01 2.281011678e+02 2.281011678e+02 1.10 1.103991899e+02 1.103991899e+02 1.801106591e+02 1.801106591e+02 7.089919859e+01 7.089919859e+01 2.132047980e+02 2.132047980e+02 1.12 1.027176190e+02 1.027176190e+02 1.680569902e+02 1.680569902e+02 6.597073058e+01 6.597073058e+01 1.992010904e+02 1.992010904e+02 1.14 9.550914311e+01 9.550914311e+01 1.567341611e+02 1.567341611e+02 6.134561280e+01 6.134561280e+01 1.860390042e+02 1.860390042e+02 1.16 8.874627074e+01 8.874627074e+01 1.461001379e+02 1.461001379e+02 5.700604422e+01 5.700604422e+01 1.736703230e+02 1.736703230e+02 1.18 8.240304842e+01 8.240304842e+01 1.361152139e+02 1.361152139e+02 5.293524945e+01 5.293524945e+01 1.620495021e+02 1.620495021e+02 1.20 7.645497720e+01 7.645497720e+01 1.267418850e+02 1.267418850e+02 4.911741920e+01 4.911741920e+01 1.511335246e+02 1.511335246e+02 1.22 7.087893325e+01 7.087893325e+01 1.179447311e+02 1.179447311e+02 4.553765413e+01 4.553765413e+01 1.408817642e+02 1.408817642e+02 1.24 6.565309306e+01 6.565309306e+01 1.096903042e+02 1.096903042e+02 4.218191228e+01 4.218191228e+01 1.312558553e+02 1.312558553e+02 1.26 6.075686245e+01 6.075686245e+01 1.019470222e+02 1.019470222e+02 3.903695958e+01 3.903695958e+01 1.222195713e+02 1.222195713e+02 1.28 5.617080930e+01 5.617080930e+01 9.468506766e+01 9.468506766e+01 3.609032329e+01 3.609032329e+01 1.137387079e+02 1.137387079e+02 1.30 5.187660008e+01 5.187660008e+01 8.787629295e+01 8.787629295e+01 3.333024829e+01 3.333024829e+01 1.057809732e+02 1.057809732e+02 1.32 4.785693962e+01 4.785693962e+01 8.149412952e+01 8.149412952e+01 3.074565587e+01 3.074565587e+01 9.831588399e+01 9.831588399e+01 1.34 4.409551404e+01 4.409551404e+01 7.551350224e+01 7.551350224e+01 2.832610499e+01 2.832610499e+01 9.131466716e+01 9.131466716e+01 1.36 4.057693701e+01 4.057693701e+01 6.991074843e+01 6.991074843e+01 2.606175588e+01 2.606175588e+01 8.475016645e+01 8.475016645e+01 1.38 3.728669856e+01 3.728669856e+01 6.466354080e+01 6.466354080e+01 2.394333566e+01 2.394333566e+01 7.859675423e+01 7.859675423e+01 1.40 3.421111684e+01 3.421111684e+01 5.975081474e+01 5.975081474e+01 2.196210599e+01 2.196210599e+01 7.283024793e+01 7.283024793e+01 1.42 3.133729246e+01 3.133729246e+01 5.515269940e+01 5.515269940e+01 2.010983271e+01 2.010983271e+01 6.742783112e+01 6.742783112e+01 1.44 2.865306517e+01 2.865306517e+01 5.085045227e+01 5.085045227e+01 1.837875704e+01 1.837875704e+01 6.236797853e+01 6.236797853e+01 1.46 2.614697300e+01 2.614697300e+01 4.682639748e+01 4.682639748e+01 1.676156864e+01 1.676156864e+01 5.763038533e+01 5.763038533e+01 1.48 2.380821354e+01 2.380821354e+01 4.306386719e+01 4.306386719e+01 1.525138010e+01 1.525138010e+01 5.319590009e+01 5.319590009e+01 1.50 2.162660728e+01 2.162660728e+01 3.954714610e+01 3.954714610e+01 1.384170289e+01 1.384170289e+01 4.904646127e+01 4.904646127e+01 1.52 1.959256301e+01 1.959256301e+01 3.626141913e+01 3.626141913e+01 1.252642480e+01 1.252642480e+01 4.516503730e+01 4.516503730e+01 1.54 1.769704503e+01 1.769704503e+01 3.319272158e+01 3.319272158e+01 1.129978852e+01 1.129978852e+01 4.153556970e+01 4.153556970e+01 1.56 1.593154211e+01 1.593154211e+01 3.032789219e+01 3.032789219e+01 1.015637153e+01 1.015637153e+01 3.814291933e+01 3.814291933e+01 1.58 1.428803827e+01 1.428803827e+01 2.765452868e+01 2.765452868e+01 9.091067100e+00 9.091067100e+00 3.497281560e+01 3.497281560e+01 1.60 1.275898494e+01 1.275898494e+01 2.516094553e+01 2.516094553e+01 8.099066406e+00 8.099066406e+00 3.201180824e+01 3.201180824e+01 1.62 1.133727481e+01 1.133727481e+01 2.283613420e+01 2.283613420e+01 7.175841588e+00 7.175841588e+00 2.924722185e+01 2.924722185e+01 1.64 1.001621703e+01 1.001621703e+01 2.066972543e+01 2.066972543e+01 6.317129843e+00 6.317129843e+00 2.666711283e+01 2.666711283e+01 1.66 8.789513728e+00 8.789513728e+00 1.865195351e+01 1.865195351e+01 5.518918343e+00 5.518918343e+00 2.426022860e+01 2.426022860e+01 1.68 7.651237878e+00 7.651237878e+00 1.677362256e+01 1.677362256e+01 4.777430056e+00 4.777430056e+00 2.201596907e+01 2.201596907e+01 1.70 6.595812354e+00 6.595812354e+00 1.502607465e+01 1.502607465e+01 4.089110350e+00 4.089110350e+00 1.992435021e+01 1.992435021e+01 1.72 5.617990086e+00 5.617990086e+00 1.340115950e+01 1.340115950e+01 3.450614317e+00 3.450614317e+00 1.797596956e+01 1.797596956e+01 1.74 4.712835380e+00 4.712835380e+00 1.189120600e+01 1.189120600e+01 2.858794867e+00 2.858794867e+00 1.616197364e+01 1.616197364e+01 1.76 3.875706200e+00 3.875706200e+00 1.048899521e+01 1.048899521e+01 2.310691442e+00 2.310691442e+00 1.447402710e+01 1.447402710e+01 1.78 3.102237437e+00 3.102237437e+00 9.187734735e+00 9.187734735e+00 1.803519371e+00 1.803519371e+00 1.290428356e+01 1.290428356e+01 1.80 2.388325143e+00 2.388325143e+00 7.981034705e+00 7.981034705e+00 1.334659853e+00 1.334659853e+00 1.144535810e+01 1.144535810e+01 1.82 1.730111565e+00 1.730111565e+00 6.862884845e+00 6.862884845e+00 9.016504524e-01 9.016504524e-01 1.009030115e+01 1.009030115e+01 1.84 1.123971052e+00 1.123971052e+00 5.827632944e+00 5.827632944e+00 5.021761603e-01 5.021761603e-01 8.832573854e+00 8.832573854e+00 1.86 5.664967433e-01 5.664967433e-01 4.869964469e+00 4.869964469e+00 1.340609544e-01 1.340609544e-01 7.666024832e+00 7.666024832e+00 1.88 5.448795111e-02 5.448795111e-02 3.984883257e+00 3.984883257e+00 -2.047401948e-01 -2.047401948e-01 6.584868120e+00 6.584868120e+00 1.90 -4.150617042e-01 -4.150617042e-01 3.167693326e+00 3.167693326e+00 -5.161488385e-01 -5.161488385e-01 5.583662402e+00 5.583662402e+00 1.92 -8.449755270e-01 -8.449755270e-01 2.413981664e+00 2.413981664e+00 -8.019701596e-01 -8.019701596e-01 4.657291350e+00 4.657291350e+00 1.94 -1.237904366e+00 -1.237904366e+00 1.719601947e+00 1.719601947e+00 -1.063899693e+00 -1.063899693e+00 3.800945024e+00 3.800945024e+00 1.96 -1.596336602e+00 -1.596336602e+00 1.080659206e+00 1.080659206e+00 -1.303529643e+00 -1.303529643e+00 3.010102363e+00 3.010102363e+00 1.98 -1.922607617e+00 -1.922607617e+00 4.934953005e-01 4.934953005e-01 -1.522354877e+00 -1.522354877e+00 2.280514581e+00 2.280514581e+00 2.00 -2.218908718e+00 -2.218908718e+00 -4.532479182e-02 -4.532479182e-02 -1.721778565e+00 -1.721778565e+00 1.608189504e+00 1.608189504e+00 2.02 -2.487295549e+00 -2.487295549e+00 -5.390258938e-01 -5.390258938e-01 -1.903117497e+00 -1.903117497e+00 9.893767986e-01 9.893767986e-01 2.04 -2.729696050e+00 -2.729696050e+00 -9.906348724e-01 -9.906348724e-01 -2.067607129e+00 -2.067607129e+00 4.205539779e-01 4.205539779e-01 2.06 -2.947917961e+00 -2.947917961e+00 -1.402992168e+00 -1.402992168e+00 -2.216406315e+00 -2.216406315e+00 -1.015867824e-01 -1.015867824e-01 2.08 -3.143655893e+00 -3.143655893e+00 -1.778762679e+00 -1.778762679e+00 -2.350601786e+00 -2.350601786e+00 -5.801510919e-01 -5.801510919e-01 2.10 -3.318498015e+00 -3.318498015e+00 -2.120446059e+00 -2.120446059e+00 -2.471212386e+00 -2.471212386e+00 -1.018054129e+00 -1.018054129e+00 2.12 -3.473932355e+00 -3.473932355e+00 -2.430386411e+00 -2.430386411e+00 -2.579193048e+00 -2.579193048e+00 -1.418031727e+00 -1.418031727e+00 2.14 -3.611352736e+00 -3.611352736e+00 -2.710781440e+00 -2.710781440e+00 -2.675438569e+00 -2.675438569e+00 -1.782650863e+00 -1.782650863e+00 2.16 -3.732064398e+00 -3.732064398e+00 -2.963691112e+00 -2.963691112e+00 -2.760787194e+00 -2.760787194e+00 -2.114319555e+00 -2.114319555e+00 2.18 -3.837289266e+00 -3.837289266e+00 -3.191045787e+00 -3.191045787e+00 -2.836023785e+00 -2.836023785e+00 -2.415296184e+00 -2.415296184e+00 2.20 -3.928170947e+00 -3.928170947e+00 -3.394653918e+00 -3.394653918e+00 -2.901883249e+00 -2.901883249e+00 -2.687698319e+00 -2.687698319e+00 2.22 -4.005779433e+00 -4.005779433e+00 -3.576209310e+00 -3.576209310e+00 -2.959053364e+00 -2.959053364e+00 -2.933511026e+00 -2.933511026e+00 2.24 -4.071115517e+00 -4.071115517e+00 -3.737297950e+00 -3.737297950e+00 -3.008177604e+00 -3.008177604e+00 -3.154594699e+00 -3.154594699e+00 2.26 -4.125114986e+00 -4.125114986e+00 -3.879404466e+00 -3.879404466e+00 -3.049857801e+00 -3.049857801e+00 -3.352692470e+00 -3.352692470e+00 2.28 -4.168652544e+00 -4.168652544e+00 -4.003918208e+00 -4.003918208e+00 -3.084656642e+00 -3.084656642e+00 -3.529437178e+00 -3.529437178e+00 2.30 -4.202545527e+00 -4.202545527e+00 -4.112138976e+00 -4.112138976e+00 -3.113100028e+00 -3.113100028e+00 -3.686357947e+00 -3.686357947e+00 2.32 -4.227557397e+00 -4.227557397e+00 -4.205282434e+00 -4.205282434e+00 -3.135679296e+00 -3.135679296e+00 -3.824886397e+00 -3.824886397e+00 2.34 -4.244401031e+00 -4.244401031e+00 -4.284485196e+00 -4.284485196e+00 -3.152853309e+00 -3.152853309e+00 -3.946362484e+00 -3.946362484e+00 2.36 -4.253741822e+00 -4.253741822e+00 -4.350809626e+00 -4.350809626e+00 -3.165050434e+00 -3.165050434e+00 -4.052040014e+00 -4.052040014e+00 2.38 -4.256200602e+00 -4.256200602e+00 -4.405248367e+00 -4.405248367e+00 -3.172670403e+00 -3.172670403e+00 -4.143091846e+00 -4.143091846e+00 2.40 -4.252356387e+00 -4.252356387e+00 -4.448728593e+00 -4.448728593e+00 -3.176086064e+00 -3.176086064e+00 -4.220614782e+00 -4.220614782e+00 2.42 -4.242748967e+00 -4.242748967e+00 -4.482116024e+00 -4.482116024e+00 -3.175645032e+00 -3.175645032e+00 -4.285634182e+00 -4.285634182e+00 2.44 -4.227881345e+00 -4.227881345e+00 -4.506218708e+00 -4.506218708e+00 -3.171671250e+00 -3.171671250e+00 -4.339108319e+00 -4.339108319e+00 2.46 -4.208222027e+00 -4.208222027e+00 -4.521790573e+00 -4.521790573e+00 -3.164466447e+00 -3.164466447e+00 -4.381932460e+00 -4.381932460e+00 2.48 -4.184207181e+00 -4.184207181e+00 -4.529534783e+00 -4.529534783e+00 -3.154311527e+00 -3.154311527e+00 -4.414942738e+00 -4.414942738e+00 2.50 -4.156242669e+00 -4.156242669e+00 -4.530106886e+00 -4.530106886e+00 -3.141467865e+00 -3.141467865e+00 -4.438919776e+00 -4.438919776e+00 2.52 -4.124705953e+00 -4.124705953e+00 -4.524117786e+00 -4.524117786e+00 -3.126178532e+00 -3.126178532e+00 -4.454592106e+00 -4.454592106e+00 2.54 -4.089947899e+00 -4.089947899e+00 -4.512136531e+00 -4.512136531e+00 -3.108669448e+00 -3.108669448e+00 -4.462639394e+00 -4.462639394e+00 2.56 -4.052294459e+00 -4.052294459e+00 -4.494692943e+00 -4.494692943e+00 -3.089150473e+00 -3.089150473e+00 -4.463695471e+00 -4.463695471e+00 2.58 -4.012048261e+00 -4.012048261e+00 -4.472280090e+00 -4.472280090e+00 -3.068838035e+00 -3.068838035e+00 -4.458351176e+00 -4.458351176e+00 2.60 -3.969490107e+00 -3.969490107e+00 -4.445356607e+00 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