# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co # implementation = 2015--Kim-Y-K--Ni-Al-Co--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 2022-05-24 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 2.559969460e+02 2.559969460e+02 nan nan 0.74 nan nan nan nan 2.399577335e+02 2.399577335e+02 nan nan 0.76 nan nan nan nan 2.248718614e+02 2.248718614e+02 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 2.692327161e+02 2.692327161e+02 nan nan 1.729911238e+02 1.729911238e+02 nan nan 0.86 2.520145965e+02 2.520145965e+02 nan nan 1.618961354e+02 1.618961354e+02 nan nan 0.88 2.358147819e+02 2.358147819e+02 nan nan 1.514648317e+02 1.514648317e+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 3.297517558e+02 3.297517558e+02 1.324404565e+02 1.324404565e+02 nan nan 0.94 1.927644595e+02 1.927644595e+02 3.087736787e+02 3.087736787e+02 1.237765335e+02 1.237765335e+02 3.623297395e+02 3.623297395e+02 0.96 1.800923033e+02 1.800923033e+02 2.890337880e+02 2.890337880e+02 1.156343232e+02 1.156343232e+02 3.394820727e+02 3.394820727e+02 0.98 1.681802553e+02 1.681802553e+02 2.704622217e+02 2.704622217e+02 1.079833687e+02 1.079833687e+02 3.179781948e+02 3.179781948e+02 1.00 1.569848871e+02 1.569848871e+02 2.529929257e+02 2.529929257e+02 1.007949881e+02 1.007949881e+02 2.977422331e+02 2.977422331e+02 1.02 1.464651703e+02 1.464651703e+02 2.365634532e+02 2.365634532e+02 9.404216778e+01 9.404216778e+01 2.787024775e+02 2.787024775e+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 1.929396610e+02 1.929396610e+02 7.614990705e+01 7.614990705e+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 6.597073059e+01 6.597073059e+01 1.992010905e+02 1.992010905e+02 1.14 9.550914312e+01 9.550914312e+01 1.567341611e+02 1.567341611e+02 6.134561281e+01 6.134561281e+01 1.860390042e+02 1.860390042e+02 1.16 8.874627073e+01 8.874627073e+01 1.461001379e+02 1.461001379e+02 5.700604422e+01 5.700604422e+01 1.736703229e+02 1.736703229e+02 1.18 8.240304843e+01 8.240304843e+01 1.361152139e+02 1.361152139e+02 5.293524946e+01 5.293524946e+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 1.408817641e+02 1.408817641e+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 6.075686244e+01 6.075686244e+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 5.187660009e+01 5.187660009e+01 8.787629296e+01 8.787629296e+01 3.333024829e+01 3.333024829e+01 1.057809732e+02 1.057809732e+02 1.32 4.785693961e+01 4.785693961e+01 8.149412951e+01 8.149412951e+01 3.074565586e+01 3.074565586e+01 9.831588397e+01 9.831588397e+01 1.34 4.409551405e+01 4.409551405e+01 7.551350225e+01 7.551350225e+01 2.832610499e+01 2.832610499e+01 9.131466716e+01 9.131466716e+01 1.36 4.057693702e+01 4.057693702e+01 6.991074843e+01 6.991074843e+01 2.606175588e+01 2.606175588e+01 8.475016646e+01 8.475016646e+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 3.421111685e+01 3.421111685e+01 5.975081475e+01 5.975081475e+01 2.196210600e+01 2.196210600e+01 7.283024794e+01 7.283024794e+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 5.085045228e+01 5.085045228e+01 1.837875704e+01 1.837875704e+01 6.236797854e+01 6.236797854e+01 1.46 2.614697301e+01 2.614697301e+01 4.682639749e+01 4.682639749e+01 1.676156864e+01 1.676156864e+01 5.763038535e+01 5.763038535e+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 3.954714611e+01 3.954714611e+01 1.384170289e+01 1.384170289e+01 4.904646128e+01 4.904646128e+01 1.52 1.959256302e+01 1.959256302e+01 3.626141913e+01 3.626141913e+01 1.252642481e+01 1.252642481e+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 1.593154212e+01 1.593154212e+01 3.032789220e+01 3.032789220e+01 1.015637153e+01 1.015637153e+01 3.814291934e+01 3.814291934e+01 1.58 1.428803827e+01 1.428803827e+01 2.765452868e+01 2.765452868e+01 9.091067101e+00 9.091067101e+00 3.497281560e+01 3.497281560e+01 1.60 1.275898494e+01 1.275898494e+01 2.516094553e+01 2.516094553e+01 8.099066405e+00 8.099066405e+00 3.201180824e+01 3.201180824e+01 1.62 1.133727482e+01 1.133727482e+01 2.283613420e+01 2.283613420e+01 7.175841590e+00 7.175841590e+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 8.789513727e+00 8.789513727e+00 1.865195351e+01 1.865195351e+01 5.518918342e+00 5.518918342e+00 2.426022860e+01 2.426022860e+01 1.68 7.651237880e+00 7.651237880e+00 1.677362257e+01 1.677362257e+01 4.777430058e+00 4.777430058e+00 2.201596907e+01 2.201596907e+01 1.70 6.595812352e+00 6.595812352e+00 1.502607465e+01 1.502607465e+01 4.089110349e+00 4.089110349e+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 4.712835381e+00 4.712835381e+00 1.189120600e+01 1.189120600e+01 2.858794868e+00 2.858794868e+00 1.616197364e+01 1.616197364e+01 1.76 3.875706197e+00 3.875706197e+00 1.048899520e+01 1.048899520e+01 2.310691441e+00 2.310691441e+00 1.447402710e+01 1.447402710e+01 1.78 3.102237437e+00 3.102237437e+00 9.187734737e+00 9.187734737e+00 1.803519372e+00 1.803519372e+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 1.730111564e+00 1.730111564e+00 6.862884844e+00 6.862884844e+00 9.016504516e-01 9.016504516e-01 1.009030115e+01 1.009030115e+01 1.84 1.123971054e+00 1.123971054e+00 5.827632947e+00 5.827632947e+00 5.021761613e-01 5.021761613e-01 8.832573856e+00 8.832573856e+00 1.86 5.664967432e-01 5.664967432e-01 4.869964470e+00 4.869964470e+00 1.340609543e-01 1.340609543e-01 7.666024832e+00 7.666024832e+00 1.88 5.448795136e-02 5.448795136e-02 3.984883257e+00 3.984883257e+00 -2.047401947e-01 -2.047401947e-01 6.584868121e+00 6.584868121e+00 1.90 -4.150617023e-01 -4.150617023e-01 3.167693328e+00 3.167693328e+00 -5.161488373e-01 -5.161488373e-01 5.583662405e+00 5.583662405e+00 1.92 -8.449755271e-01 -8.449755271e-01 2.413981664e+00 2.413981664e+00 -8.019701619e-01 -8.019701619e-01 4.657291349e+00 4.657291349e+00 1.94 -1.237904364e+00 -1.237904364e+00 1.719601949e+00 1.719601949e+00 -1.063899747e+00 -1.063899747e+00 3.800945025e+00 3.800945025e+00 1.96 -1.596336600e+00 -1.596336600e+00 1.080659208e+00 1.080659208e+00 -1.303529725e+00 -1.303529725e+00 3.010102366e+00 3.010102366e+00 1.98 -1.922607617e+00 -1.922607617e+00 4.934953007e-01 4.934953007e-01 -1.522354958e+00 -1.522354958e+00 2.280514582e+00 2.280514582e+00 2.00 -2.218908717e+00 -2.218908717e+00 -4.532478993e-02 -4.532478993e-02 -1.721778643e+00 -1.721778643e+00 1.608189506e+00 1.608189506e+00 2.02 -2.487295548e+00 -2.487295548e+00 -5.390258926e-01 -5.390258926e-01 -1.903117574e+00 -1.903117574e+00 9.893767995e-01 9.893767995e-01 2.04 -2.729696050e+00 -2.729696050e+00 -9.906348722e-01 -9.906348722e-01 -2.067607205e+00 -2.067607205e+00 4.205539777e-01 4.205539777e-01 2.06 -2.947917960e+00 -2.947917960e+00 -1.402992167e+00 -1.402992167e+00 -2.216406388e+00 -2.216406388e+00 -1.015867804e-01 -1.015867804e-01 2.08 -3.143655892e+00 -3.143655892e+00 -1.778762679e+00 -1.778762679e+00 -2.350601859e+00 -2.350601859e+00 -5.801510912e-01 -5.801510912e-01 2.10 -3.318498015e+00 -3.318498015e+00 -2.120446059e+00 -2.120446059e+00 -2.471212457e+00 -2.471212457e+00 -1.018054128e+00 -1.018054128e+00 2.12 -3.473932354e+00 -3.473932354e+00 -2.430386410e+00 -2.430386410e+00 -2.579193118e+00 -2.579193118e+00 -1.418031727e+00 -1.418031727e+00 2.14 -3.611352737e+00 -3.611352737e+00 -2.710781441e+00 -2.710781441e+00 -2.675438633e+00 -2.675438633e+00 -1.782650864e+00 -1.782650864e+00 2.16 -3.732064398e+00 -3.732064398e+00 -2.963691112e+00 -2.963691112e+00 -2.760787204e+00 -2.760787204e+00 -2.114319554e+00 -2.114319554e+00 2.18 -3.837289265e+00 -3.837289265e+00 -3.191045786e+00 -3.191045786e+00 -2.836023785e+00 -2.836023785e+00 -2.415296183e+00 -2.415296183e+00 2.20 -3.928170948e+00 -3.928170948e+00 -3.394653918e+00 -3.394653918e+00 -2.901883249e+00 -2.901883249e+00 -2.687698320e+00 -2.687698320e+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 -3.529437177e+00 -3.529437177e+00 2.30 -4.202545527e+00 -4.202545527e+00 -4.112138976e+00 -4.112138976e+00 -3.113100126e+00 -3.113100126e+00 -3.686357947e+00 -3.686357947e+00 2.32 -4.227557397e+00 -4.227557397e+00 -4.205282434e+00 -4.205282434e+00 -3.136751395e+00 -3.136751395e+00 -3.824886398e+00 -3.824886398e+00 2.34 -4.244401031e+00 -4.244401031e+00 -4.284485195e+00 -4.284485195e+00 -3.164418382e+00 -3.164418382e+00 -3.946362484e+00 -3.946362484e+00 2.36 -4.253741822e+00 -4.253741822e+00 -4.350809626e+00 -4.350809626e+00 -3.182763264e+00 -3.182763264e+00 -4.052040014e+00 -4.052040014e+00 2.38 -4.256200602e+00 -4.256200602e+00 -4.405248367e+00 -4.405248367e+00 -3.190752011e+00 -3.190752011e+00 -4.143091846e+00 -4.143091846e+00 2.40 -4.252356386e+00 -4.252356386e+00 -4.448728592e+00 -4.448728592e+00 -3.194492298e+00 -3.194492298e+00 -4.220614781e+00 -4.220614781e+00 2.42 -4.242748967e+00 -4.242748967e+00 -4.482116024e+00 -4.482116024e+00 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