# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Kim-Y-M-Lee-B-J--Ti-N # implementation = 2008--Kim-Y-M--Ti-N--LAMMPS--ipr1 # composition = NTi # 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 nan nan nan nan 0.74 nan nan nan nan 1.722661222e+02 1.722661222e+02 nan nan 0.76 nan nan nan nan 1.603204566e+02 1.603204566e+02 nan nan 0.78 nan nan nan nan 1.489963633e+02 1.489963633e+02 nan nan 0.80 nan nan nan nan 1.382875196e+02 1.382875196e+02 nan nan 0.82 nan nan nan nan 1.281829167e+02 1.281829167e+02 nan nan 0.84 nan nan nan nan 1.186678670e+02 1.186678670e+02 nan nan 0.86 2.768992290e+02 2.768992290e+02 nan nan 1.097248247e+02 1.097248247e+02 nan nan 0.88 2.576670078e+02 2.576670078e+02 nan nan 1.013340532e+02 1.013340532e+02 nan nan 0.90 2.396294855e+02 2.396294855e+02 nan nan 9.347417002e+01 9.347417002e+01 nan nan 0.92 2.227169128e+02 2.227169128e+02 3.371324843e+02 3.371324843e+02 8.612259444e+01 8.612259444e+01 nan nan 0.94 2.068634544e+02 2.068634544e+02 3.140979319e+02 3.140979319e+02 7.925592121e+01 7.925592121e+01 3.104439219e+02 3.104439219e+02 0.96 1.920069755e+02 1.920069755e+02 2.926066658e+02 2.926066658e+02 7.285023611e+01 7.285023611e+01 2.888464010e+02 2.888464010e+02 0.98 1.780888395e+02 1.780888395e+02 2.725452869e+02 2.725452869e+02 6.688138817e+01 6.688138817e+01 2.687505958e+02 2.687505958e+02 1.00 1.650537166e+02 1.650537166e+02 2.538101938e+02 2.538101938e+02 6.132522777e+01 6.132522777e+01 2.500420396e+02 2.500420396e+02 1.02 1.528494025e+02 1.528494025e+02 2.363066162e+02 2.363066162e+02 5.615781753e+01 5.615781753e+01 2.326161015e+02 2.326161015e+02 1.04 1.414266469e+02 1.414266469e+02 2.199477453e+02 2.199477453e+02 5.135561981e+01 5.135561981e+01 2.163770917e+02 2.163770917e+02 1.06 1.307389916e+02 1.307389916e+02 2.046539529e+02 2.046539529e+02 4.689566275e+01 4.689566275e+01 2.012374388e+02 2.012374388e+02 1.08 1.207426166e+02 1.207426166e+02 1.903520913e+02 1.903520913e+02 4.275568552e+01 4.275568552e+01 1.871169392e+02 1.871169392e+02 1.10 1.113961949e+02 1.113961949e+02 1.769748677e+02 1.769748677e+02 3.891426212e+01 3.891426212e+01 1.739420728e+02 1.739420728e+02 1.12 1.026607552e+02 1.026607552e+02 1.644602827e+02 1.644602827e+02 3.535090343e+01 3.535090343e+01 1.616453819e+02 1.616453819e+02 1.14 9.449955179e+01 9.449955179e+01 1.527511307e+02 1.527511307e+02 3.204613672e+01 3.204613672e+01 1.501649074e+02 1.501649074e+02 1.16 8.687794147e+01 8.687794147e+01 1.417945512e+02 1.417945512e+02 2.898156266e+01 2.898156266e+01 1.394436808e+02 1.394436808e+02 1.18 7.976326723e+01 7.976326723e+01 1.315416297e+02 1.315416297e+02 2.613989026e+01 2.613989026e+01 1.294292629e+02 1.294292629e+02 1.20 7.312474812e+01 7.312474812e+01 1.219470394e+02 1.219470394e+02 2.350495087e+01 2.350495087e+01 1.200733302e+02 1.200733302e+02 1.22 6.693337517e+01 6.693337517e+01 1.129687216e+02 1.129687216e+02 2.106169297e+01 2.106169297e+01 1.113312997e+02 1.113312997e+02 1.24 6.116181286e+01 6.116181286e+01 1.045675992e+02 1.045675992e+02 1.879616011e+01 1.879616011e+01 1.031619925e+02 1.031619925e+02 1.26 5.578430596e+01 5.578430596e+01 9.670732053e+01 9.670732053e+01 1.669545456e+01 1.669545456e+01 9.552732980e+01 9.552732980e+01 1.28 5.077659149e+01 5.077659149e+01 8.935402888e+01 8.935402888e+01 1.474768946e+01 1.474768946e+01 8.839205951e+01 8.839205951e+01 1.30 4.611581533e+01 4.611581533e+01 8.247615635e+01 8.247615635e+01 1.294193244e+01 1.294193244e+01 8.172350985e+01 8.172350985e+01 1.32 4.178045352e+01 4.178045352e+01 7.604423799e+01 7.604423799e+01 1.126814338e+01 1.126814338e+01 7.549136720e+01 7.549136720e+01 1.34 3.775023772e+01 3.775023772e+01 7.003074468e+01 7.003074468e+01 9.717108789e+00 9.717108789e+00 6.966747601e+01 6.966747601e+01 1.36 3.400608483e+01 3.400608483e+01 6.440993240e+01 6.440993240e+01 8.280375081e+00 8.280375081e+00 6.422565816e+01 6.422565816e+01 1.38 3.053003035e+01 3.053003035e+01 5.915770603e+01 5.915770603e+01 6.950182529e+00 6.950182529e+00 5.914154991e+01 5.914154991e+01 1.40 2.730516548e+01 2.730516548e+01 5.425149616e+01 5.425149616e+01 5.719401395e+00 5.719401395e+00 5.439245466e+01 5.439245466e+01 1.42 2.431557761e+01 2.431557761e+01 4.967014738e+01 4.967014738e+01 4.581471322e+00 4.581471322e+00 4.995720971e+01 4.995720971e+01 1.44 2.154629408e+01 2.154629408e+01 4.539381677e+01 4.539381677e+01 3.530344784e+00 3.530344784e+00 4.581606568e+01 4.581606568e+01 1.46 1.898322899e+01 1.898322899e+01 4.140388157e+01 4.140388157e+01 2.560435042e+00 2.560435042e+00 4.195057715e+01 4.195057715e+01 1.48 1.661313300e+01 1.661313300e+01 3.768285490e+01 3.768285490e+01 1.666568851e+00 1.666568851e+00 3.834350352e+01 3.834350352e+01 1.50 1.442354583e+01 1.442354583e+01 3.421430883e+01 3.421430883e+01 8.439439419e-01 8.439439419e-01 3.497871880e+01 3.497871880e+01 1.52 1.240275142e+01 1.240275142e+01 3.098280377e+01 3.098280377e+01 8.809113920e-02 8.809113920e-02 3.184112963e+01 3.184112963e+01 1.54 1.053973550e+01 1.053973550e+01 2.797382382e+01 2.797382382e+01 -6.051591138e-01 -6.051591138e-01 2.891660044e+01 2.891660044e+01 1.56 8.824145541e+00 8.824145541e+00 2.517371722e+01 2.517371722e+01 -1.239706146e+00 -1.239706146e+00 2.619188528e+01 2.619188528e+01 1.58 7.246252959e+00 7.246252959e+00 2.256964150e+01 2.256964150e+01 -1.819204722e+00 -1.819204722e+00 2.365456539e+01 2.365456539e+01 1.60 5.796917317e+00 5.796917317e+00 2.014951280e+01 2.014951280e+01 -2.347087367e+00 -2.347087367e+00 2.129299209e+01 2.129299209e+01 1.62 4.467552583e+00 4.467552583e+00 1.790195904e+01 1.790195904e+01 -2.826583724e+00 -2.826583724e+00 1.909623440e+01 1.909623440e+01 1.64 3.250095235e+00 3.250095235e+00 1.581627645e+01 1.581627645e+01 -3.260737323e+00 -3.260737323e+00 1.705403096e+01 1.705403096e+01 1.66 2.136974133e+00 2.136974133e+00 1.388238927e+01 1.388238927e+01 -3.652420103e+00 -3.652420103e+00 1.515674571e+01 1.515674571e+01 1.68 1.121082081e+00 1.121082081e+00 1.209081216e+01 1.209081216e+01 -4.004345017e+00 -4.004345017e+00 1.339532710e+01 1.339532710e+01 1.70 1.957489616e-01 1.957489616e-01 1.043261529e+01 1.043261529e+01 -4.319076985e+00 -4.319076985e+00 1.176127050e+01 1.176127050e+01 1.72 -6.452836223e-01 -6.452836223e-01 8.899391699e+00 8.899391699e+00 -4.599042484e+00 -4.599042484e+00 1.024658331e+01 1.024658331e+01 1.74 -1.407886294e+00 -1.407886294e+00 7.483226819e+00 7.483226819e+00 -4.846537965e+00 -4.846537965e+00 8.843752824e+00 8.843752824e+00 1.76 -2.097564505e+00 -2.097564505e+00 6.176669930e+00 6.176669930e+00 -5.063737315e+00 -5.063737315e+00 7.545716265e+00 7.545716265e+00 1.78 -2.719479873e+00 -2.719479873e+00 4.972707446e+00 4.972707446e+00 -5.252698513e+00 -5.252698513e+00 6.345833101e+00 6.345833101e+00 1.80 -3.278470323e+00 -3.278470323e+00 3.864737849e+00 3.864737849e+00 -5.415369625e+00 -5.415369625e+00 5.237859228e+00 5.237859228e+00 1.82 -3.779069089e+00 -3.779069089e+00 2.846548155e+00 2.846548155e+00 -5.553594257e+00 -5.553594257e+00 4.215922948e+00 4.215922948e+00 1.84 -4.225522652e+00 -4.225522652e+00 1.912291788e+00 1.912291788e+00 -5.669116557e+00 -5.669116557e+00 3.274502587e+00 3.274502587e+00 1.86 -4.621807664e+00 -4.621807664e+00 1.056467787e+00 1.056467787e+00 -5.763585845e+00 -5.763585845e+00 2.408405585e+00 2.408405585e+00 1.88 -4.971646914e+00 -4.971646914e+00 2.739012129e-01 2.739012129e-01 -5.838560937e+00 -5.838560937e+00 1.612748977e+00 1.612748977e+00 1.90 -5.278524393e+00 -5.278524393e+00 -4.402752919e-01 -4.402752919e-01 -5.895514218e+00 -5.895514218e+00 8.829411182e-01 8.829411182e-01 1.92 -5.545699497e+00 -5.545699497e+00 -1.090638893e+00 -1.090638893e+00 -5.935835491e+00 -5.935835491e+00 2.146645817e-01 2.146645817e-01 1.94 -5.776220437e+00 -5.776220437e+00 -1.681492961e+00 -1.681492961e+00 -5.960835651e+00 -5.960835651e+00 -3.961398729e-01 -3.961398729e-01 1.96 -5.972936868e+00 -5.972936868e+00 -2.216882539e+00 -2.216882539e+00 -5.971750200e+00 -5.971750200e+00 -9.532883380e-01 -9.532883380e-01 1.98 -6.138511813e+00 -6.138511813e+00 -2.700608946e+00 -2.700608946e+00 -5.969742621e+00 -5.969742621e+00 -1.460367875e+00 -1.460367875e+00 2.00 -6.275432897e+00 -6.275432897e+00 -3.136243562e+00 -3.136243562e+00 -5.955907630e+00 -5.955907630e+00 -1.920749779e+00 -1.920749779e+00 2.02 -6.386022939e+00 -6.386022939e+00 -3.527140851e+00 -3.527140851e+00 -5.931274311e+00 -5.931274311e+00 -2.337602045e+00 -2.337602045e+00 2.04 -6.472449939e+00 -6.472449939e+00 -3.876450660e+00 -3.876450660e+00 -5.896809153e+00 -5.896809153e+00 -2.713901097e+00 -2.713901097e+00 2.06 -6.536736487e+00 -6.536736487e+00 -4.187129844e+00 -4.187129844e+00 -5.853418981e+00 -5.853418981e+00 -3.052442827e+00 -3.052442827e+00 2.08 -6.580768636e+00 -6.580768636e+00 -4.461953244e+00 -4.461953244e+00 -5.801953791e+00 -5.801953791e+00 -3.355852993e+00 -3.355852993e+00 2.10 -6.606304255e+00 -6.606304255e+00 -4.703524078e+00 -4.703524078e+00 -5.743209501e+00 -5.743209501e+00 -3.626597005e+00 -3.626597005e+00 2.12 -6.614980904e+00 -6.614980904e+00 -4.914283743e+00 -4.914283743e+00 -5.677930601e+00 -5.677930601e+00 -3.866989160e+00 -3.866989160e+00 2.14 -6.608323253e+00 -6.608323253e+00 -5.096521096e+00 -5.096521096e+00 -5.606812722e+00 -5.606812722e+00 -4.079201340e+00 -4.079201340e+00 2.16 -6.587750063e+00 -6.587750063e+00 -5.252381224e+00 -5.252381224e+00 -5.530505113e+00 -5.530505113e+00 -4.265271219e+00 -4.265271219e+00 2.18 -6.554580772e+00 -6.554580772e+00 -5.383873723e+00 -5.383873723e+00 -5.449613030e+00 -5.449613030e+00 -4.427110000e+00 -4.427110000e+00 2.20 -6.510041685e+00 -6.510041685e+00 -5.492880543e+00 -5.492880543e+00 -5.364700045e+00 -5.364700045e+00 -4.566509722e+00 -4.566509722e+00 2.22 -6.455271806e+00 -6.455271806e+00 -5.581163383e+00 -5.581163383e+00 -5.276290259e+00 -5.276290259e+00 -4.685150147e+00 -4.685150147e+00 2.24 -6.391328333e+00 -6.391328333e+00 -5.650370698e+00 -5.650370698e+00 -5.184870444e+00 -5.184870444e+00 -4.784605269e+00 -4.784605269e+00 2.26 -6.319191821e+00 -6.319191821e+00 -5.702044306e+00 -5.702044306e+00 -5.090892085e+00 -5.090892085e+00 -4.866349450e+00 -4.866349450e+00 2.28 -6.239771045e+00 -6.239771045e+00 -5.737625645e+00 -5.737625645e+00 -4.994773354e+00 -4.994773354e+00 -4.931763219e+00 -4.931763219e+00 2.30 -6.153907578e+00 -6.153907578e+00 -5.758461673e+00 -5.758461673e+00 -4.896900992e+00 -4.896900992e+00 -4.982138742e+00 -4.982138742e+00 2.32 -6.062380093e+00 -6.062380093e+00 -5.765810449e+00 -5.765810449e+00 -4.797632118e+00 -4.797632118e+00 -5.018684990e+00 -5.018684990e+00 2.34 -5.965908409e+00 -5.965908409e+00 -5.760846408e+00 -5.760846408e+00 -4.697295950e+00 -4.697295950e+00 -5.042532616e+00 -5.042532616e+00 2.36 -5.865157303e+00 -5.865157303e+00 -5.744665331e+00 -5.744665331e+00 -4.596195462e+00 -4.596195462e+00 -5.054738562e+00 -5.054738562e+00 2.38 -5.760740084e+00 -5.760740084e+00 -5.718289052e+00 -5.718289052e+00 -4.494608952e+00 -4.494608952e+00 -5.056290404e+00 -5.056290404e+00 2.40 -5.653221961e+00 -5.653221961e+00 -5.682669895e+00 -5.682669895e+00 -4.392791544e+00 -4.392791544e+00 -5.048110463e+00 -5.048110463e+00 2.42 -5.543123202e+00 -5.543123202e+00 -5.638694863e+00 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