# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Adams-J-B-Foiles-S-M-Wolfer-W-G--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1989--Adams-J-B--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuPt # 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 9.799293242e+02 9.799293242e+02 nan nan 0.76 nan nan nan nan 8.796368138e+02 8.796368138e+02 nan nan 0.78 nan nan nan nan 7.901391034e+02 7.901391034e+02 nan nan 0.80 nan nan nan nan 7.101245381e+02 7.101245381e+02 nan nan 0.82 nan nan nan nan 6.384867834e+02 6.384867834e+02 nan nan 0.84 nan nan nan nan 5.742717430e+02 5.742717430e+02 nan nan 0.86 8.627416302e+02 8.627416302e+02 nan nan 5.166359367e+02 5.166359367e+02 nan nan 0.88 7.803002604e+02 7.803002604e+02 nan nan 4.648737086e+02 4.648737086e+02 nan nan 0.90 7.059166894e+02 7.059166894e+02 nan nan 4.183515620e+02 4.183515620e+02 nan nan 0.92 6.387517231e+02 6.387517231e+02 nan nan 3.765200376e+02 3.765200376e+02 nan nan 0.94 5.780807865e+02 5.780807865e+02 nan nan 3.388869896e+02 3.388869896e+02 nan nan 0.96 5.232573046e+02 5.232573046e+02 7.328879322e+02 7.328879322e+02 3.050269063e+02 3.050269063e+02 7.746650304e+02 7.746650304e+02 0.98 4.736986253e+02 4.736986253e+02 6.668007529e+02 6.668007529e+02 2.745494902e+02 2.745494902e+02 7.061515334e+02 7.061515334e+02 1.00 4.288866807e+02 4.288866807e+02 6.068666676e+02 6.068666676e+02 2.471193194e+02 2.471193194e+02 6.440329755e+02 6.440329755e+02 1.02 3.883699143e+02 3.883699143e+02 5.524889035e+02 5.524889035e+02 2.224254275e+02 2.224254275e+02 5.876759738e+02 5.876759738e+02 1.04 3.517329810e+02 3.517329810e+02 5.031394475e+02 5.031394475e+02 2.001952841e+02 2.001952841e+02 5.365132559e+02 5.365132559e+02 1.06 3.186066906e+02 3.186066906e+02 4.583407937e+02 4.583407937e+02 1.801873737e+02 1.801873737e+02 4.900432125e+02 4.900432125e+02 1.08 2.886503141e+02 2.886503141e+02 4.176689540e+02 4.176689540e+02 1.621778312e+02 1.621778312e+02 4.478097889e+02 4.478097889e+02 1.10 2.615664898e+02 2.615664898e+02 3.807414383e+02 3.807414383e+02 1.459694732e+02 1.459694732e+02 4.094128925e+02 4.094128925e+02 1.12 2.370756402e+02 2.370756402e+02 3.472094445e+02 3.472094445e+02 1.313832521e+02 1.313832521e+02 3.744919320e+02 3.744919320e+02 1.14 2.149307098e+02 2.149307098e+02 3.167554728e+02 3.167554728e+02 1.182567701e+02 1.182567701e+02 3.427202097e+02 3.427202097e+02 1.16 1.949068940e+02 1.949068940e+02 2.890872623e+02 2.890872623e+02 1.064386251e+02 1.064386251e+02 3.138023770e+02 3.138023770e+02 1.18 1.767938998e+02 1.767938998e+02 2.639492416e+02 2.639492416e+02 9.580139718e+01 9.580139718e+01 2.874691373e+02 2.874691373e+02 1.20 1.604119057e+02 1.604119057e+02 2.411042601e+02 2.411042601e+02 8.622760987e+01 8.622760987e+01 2.634819921e+02 2.634819921e+02 1.22 1.455951783e+02 1.455951783e+02 2.203377961e+02 2.203377961e+02 7.760931823e+01 7.760931823e+01 2.416227940e+02 2.416227940e+02 1.24 1.321891179e+02 1.321891179e+02 2.014585542e+02 2.014585542e+02 6.985044518e+01 6.985044518e+01 2.216952606e+02 2.216952606e+02 1.26 1.200565712e+02 1.200565712e+02 1.842881689e+02 1.842881689e+02 6.286240311e+01 6.286240311e+01 2.035172762e+02 2.035172762e+02 1.28 1.090734107e+02 1.090734107e+02 1.686667730e+02 1.686667730e+02 5.656741321e+01 5.656741321e+01 1.869279791e+02 1.869279791e+02 1.30 9.912471260e+01 9.912471260e+01 1.544449342e+02 1.544449342e+02 5.089341341e+01 5.089341341e+01 1.717813562e+02 1.717813562e+02 1.32 9.011014429e+01 9.011014429e+01 1.414915715e+02 1.414915715e+02 4.577740979e+01 4.577740979e+01 1.579435801e+02 1.579435801e+02 1.34 8.193264451e+01 8.193264451e+01 1.296889925e+02 1.296889925e+02 4.116198497e+01 4.116198497e+01 1.452919637e+02 1.452919637e+02 1.36 7.451432163e+01 7.451432163e+01 1.189270868e+02 1.189270868e+02 3.699447212e+01 3.699447212e+01 1.337178632e+02 1.337178632e+02 1.38 6.778090516e+01 6.778090516e+01 1.091055012e+02 1.091055012e+02 3.322681967e+01 3.322681967e+01 1.231217945e+02 1.231217945e+02 1.40 6.166438968e+01 6.166438968e+01 1.001374797e+02 1.001374797e+02 2.981995508e+01 2.981995508e+01 1.134109856e+02 1.134109856e+02 1.42 5.610320215e+01 5.610320215e+01 9.194073995e+01 9.194073995e+01 2.673573280e+01 2.673573280e+01 1.045038108e+02 1.045038108e+02 1.44 5.104165839e+01 5.104165839e+01 8.444142781e+01 8.444142781e+01 2.394567707e+01 2.394567707e+01 9.632780257e+01 9.632780257e+01 1.46 4.643033058e+01 4.643033058e+01 7.757473605e+01 7.757473605e+01 2.142949979e+01 2.142949979e+01 8.881628794e+01 8.881628794e+01 1.48 4.222458890e+01 4.222458890e+01 7.128219100e+01 7.128219100e+01 1.916114248e+01 1.916114248e+01 8.190809450e+01 8.190809450e+01 1.50 3.838479786e+01 3.838479786e+01 6.550935480e+01 6.550935480e+01 1.711496903e+01 1.711496903e+01 7.555049234e+01 7.555049234e+01 1.52 3.487562904e+01 3.487562904e+01 6.020734294e+01 6.020734294e+01 1.526795719e+01 1.526795719e+01 6.969278479e+01 6.969278479e+01 1.54 3.166449368e+01 3.166449368e+01 5.533167924e+01 5.533167924e+01 1.359907829e+01 1.359907829e+01 6.428956329e+01 6.428956329e+01 1.56 2.872244985e+01 2.872244985e+01 5.084307724e+01 5.084307724e+01 1.209089664e+01 1.209089664e+01 5.930102594e+01 5.930102594e+01 1.58 2.602158615e+01 2.602158615e+01 4.670585079e+01 4.670585079e+01 1.072710619e+01 1.072710619e+01 5.469111625e+01 5.469111625e+01 1.60 2.354087513e+01 2.354087513e+01 4.288938449e+01 4.288938449e+01 9.493897830e+00 9.493897830e+00 5.042602450e+01 5.042602450e+01 1.62 2.126418949e+01 2.126418949e+01 3.936476377e+01 3.936476377e+01 8.378288595e+00 8.378288595e+00 4.647552723e+01 4.647552723e+01 1.64 1.917951159e+01 1.917951159e+01 3.610595862e+01 3.610595862e+01 7.368580480e+00 7.368580480e+00 4.281357766e+01 4.281357766e+01 1.66 1.726995885e+01 1.726995885e+01 3.308976097e+01 3.308976097e+01 6.413664089e+00 6.413664089e+00 3.941587250e+01 3.941587250e+01 1.68 1.551949014e+01 1.551949014e+01 3.029488790e+01 3.029488790e+01 5.552435706e+00 5.552435706e+00 3.626022700e+01 3.626022700e+01 1.70 1.391361789e+01 1.391361789e+01 2.770203099e+01 2.770203099e+01 4.749217917e+00 4.749217917e+00 3.332629856e+01 3.332629856e+01 1.72 1.243964249e+01 1.243964249e+01 2.529409033e+01 2.529409033e+01 3.999490869e+00 3.999490869e+00 3.059501719e+01 3.059501719e+01 1.74 1.108617436e+01 1.108617436e+01 2.305564148e+01 2.305564148e+01 3.299603291e+00 3.299603291e+00 2.805110334e+01 2.805110334e+01 1.76 9.842359635e+00 9.842359635e+00 2.097325138e+01 2.097325138e+01 2.645530535e+00 2.645530535e+00 2.568006239e+01 2.568006239e+01 1.78 8.698272489e+00 8.698272489e+00 1.903837007e+01 1.903837007e+01 2.034701899e+00 2.034701899e+00 2.346817410e+01 2.346817410e+01 1.80 7.607342245e+00 7.607342245e+00 1.724498706e+01 1.724498706e+01 1.466401023e+00 1.466401023e+00 2.140334048e+01 2.140334048e+01 1.82 6.611134433e+00 6.611134433e+00 1.558275286e+01 1.558275286e+01 9.392314952e-01 9.392314952e-01 1.947720308e+01 1.947720308e+01 1.84 5.675246417e+00 5.675246417e+00 1.404181837e+01 1.404181837e+01 4.513139607e-01 4.513139607e-01 1.768431680e+01 1.768431680e+01 1.86 4.796236994e+00 4.796236994e+00 1.261322152e+01 1.261322152e+01 8.103163483e-04 8.103163492e-04 1.601612836e+01 1.601612836e+01 1.88 3.971207662e+00 3.971207662e+00 1.128877748e+01 1.128877748e+01 -4.141340258e-01 -4.141340258e-01 1.446548724e+01 1.446548724e+01 1.90 3.197666009e+00 3.197666009e+00 1.002200669e+01 1.002200669e+01 -7.954267355e-01 -7.954267355e-01 1.299408471e+01 1.299408471e+01 1.92 2.473605889e+00 2.473605889e+00 8.855953204e+00 8.855953204e+00 -1.144101481e+00 -1.144101481e+00 1.164243774e+01 1.164243774e+01 1.94 1.797152678e+00 1.797152678e+00 7.755224334e+00 7.755224334e+00 -1.461728028e+00 -1.461728028e+00 1.036833246e+01 1.036833246e+01 1.96 1.166569019e+00 1.166569019e+00 6.718646521e+00 6.718646521e+00 -1.749886118e+00 -1.749886118e+00 9.167244582e+00 9.167244582e+00 1.98 5.801967731e-01 5.801967731e-01 5.743230023e+00 5.743230023e+00 -2.009522555e+00 -2.009522555e+00 8.036296308e+00 8.036296308e+00 2.00 3.641595498e-02 3.641595498e-02 4.826310967e+00 4.826310967e+00 -2.242751850e+00 -2.242751850e+00 6.972173496e+00 6.972173496e+00 2.02 -4.663776466e-01 -4.663776466e-01 3.965602771e+00 3.965602771e+00 -2.451524839e+00 -2.451524839e+00 5.971740970e+00 5.971740970e+00 2.04 -9.312570848e-01 -9.312570848e-01 3.158961766e+00 3.158961766e+00 -2.637321085e+00 -2.637321085e+00 5.032563542e+00 5.032563542e+00 2.06 -1.357815998e+00 -1.357815998e+00 2.404249876e+00 2.404249876e+00 -2.801602914e+00 -2.801602914e+00 4.152430526e+00 4.152430526e+00 2.08 -1.748059791e+00 -1.748059791e+00 1.699382180e+00 1.699382180e+00 -2.945619650e+00 -2.945619650e+00 3.329087146e+00 3.329087146e+00 2.10 -2.103674945e+00 -2.103674945e+00 1.042594611e+00 1.042594611e+00 -3.070626459e+00 -3.070626459e+00 2.560209477e+00 2.560209477e+00 2.12 -2.426350857e+00 -2.426350857e+00 4.315527477e-01 4.315527477e-01 -3.178526332e+00 -3.178526332e+00 1.843534450e+00 1.843534450e+00 2.14 -2.717057411e+00 -2.717057411e+00 -1.352662164e-01 -1.352662164e-01 -3.270459040e+00 -3.270459040e+00 1.176656298e+00 1.176656298e+00 2.16 -2.977165604e+00 -2.977165604e+00 -6.598641880e-01 -6.598641880e-01 -3.347239199e+00 -3.347239199e+00 5.570822210e-01 5.570822210e-01 2.18 -3.210250990e+00 -3.210250990e+00 -1.143799143e+00 -1.143799143e+00 -3.410288413e+00 -3.410288413e+00 -1.689353165e-02 -1.689353165e-02 2.20 -3.417389384e+00 -3.417389384e+00 -1.588870003e+00 -1.588870003e+00 -3.460907629e+00 -3.460907629e+00 -5.473095993e-01 -5.473095993e-01 2.22 -3.600578759e+00 -3.600578759e+00 -1.996768404e+00 -1.996768404e+00 -3.500147834e+00 -3.500147834e+00 -1.036231806e+00 -1.036231806e+00 2.24 -3.762125770e+00 -3.762125770e+00 -2.369127950e+00 -2.369127950e+00 -3.528996502e+00 -3.528996502e+00 -1.485685979e+00 -1.485685979e+00 2.26 -3.902163476e+00 -3.902163476e+00 -2.708015516e+00 -2.708015516e+00 -3.548377984e+00 -3.548377984e+00 -1.897654629e+00 -1.897654629e+00 2.28 -4.022122460e+00 -4.022122460e+00 -3.013800380e+00 -3.013800380e+00 -3.559154607e+00 -3.559154607e+00 -2.273710764e+00 -2.273710764e+00 2.30 -4.123377682e+00 -4.123377682e+00 -3.289524221e+00 -3.289524221e+00 -3.562230753e+00 -3.562230753e+00 -2.615579387e+00 -2.615579387e+00 2.32 -4.207248689e+00 -4.207248689e+00 -3.537214375e+00 -3.537214375e+00 -3.558536456e+00 -3.558536456e+00 -2.925244200e+00 -2.925244200e+00 2.34 -4.274228132e+00 -4.274228132e+00 -3.758338252e+00 -3.758338252e+00 -3.548446413e+00 -3.548446413e+00 -3.205035202e+00 -3.205035202e+00 2.36 -4.325856403e+00 -4.325856403e+00 -3.954438696e+00 -3.954438696e+00 -3.532596664e+00 -3.532596664e+00 -3.456638742e+00 -3.456638742e+00 2.38 -4.364141932e+00 -4.364141932e+00 -4.127011756e+00 -4.127011756e+00 -3.511573263e+00 -3.511573263e+00 -3.681688764e+00 -3.681688764e+00 2.40 -4.390155772e+00 -4.390155772e+00 -4.277504400e+00 -4.277504400e+00 -3.485915187e+00 -3.485915187e+00 -3.881934124e+00 -3.881934124e+00 2.42 -4.404632819e+00 -4.404632819e+00 -4.407312808e+00 -4.407312808e+00 -3.456117291e+00 -3.456117291e+00 -4.058770431e+00 -4.058770431e+00 2.44 -4.408570776e+00 -4.408570776e+00 -4.517781173e+00 -4.517781173e+00 -3.422638653e+00 -3.422638653e+00 -4.213608999e+00 -4.213608999e+00 2.46 -4.402910612e+00 -4.402910612e+00 -4.610200868e+00 -4.610200868e+00 -3.384939307e+00 -3.384939307e+00 -4.347977082e+00 -4.347977082e+00 2.48 -4.388626797e+00 -4.388626797e+00 -4.685915432e+00 -4.685915432e+00 -3.342346538e+00 -3.342346538e+00 -4.463252658e+00 -4.463252658e+00 2.50 -4.366735023e+00 -4.366735023e+00 -4.745857792e+00 -4.745857792e+00 -3.297221710e+00 -3.297221710e+00 -4.560882937e+00 -4.560882937e+00 2.52 -4.337711422e+00 -4.337711422e+00 -4.790745014e+00 -4.790745014e+00 -3.250050831e+00 -3.250050831e+00 -4.641762023e+00 -4.641762023e+00 2.54 -4.302287569e+00 -4.302287569e+00 -4.822084000e+00 -4.822084000e+00 -3.201110604e+00 -3.201110604e+00 -4.706388767e+00 -4.706388767e+00 2.56 -4.261140615e+00 -4.261140615e+00 -4.841068536e+00 -4.841068536e+00 -3.150650675e+00 -3.150650675e+00 -4.756560911e+00 -4.756560911e+00 2.58 -4.214899663e+00 -4.214899663e+00 -4.848629503e+00 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