# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Hoyt-J-J-Garvin-J-W-Webb-E-B-Asta-M--Cu-Pb # implementation = 2003--Hoyt-J-J--Cu-Pb--LAMMPS--ipr1 # composition = CuPb # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan -2.954882563e+03 -2.954882563e+03 nan nan 0.80 nan nan nan nan -2.331215304e+03 -2.331215304e+03 nan nan 0.82 nan nan nan nan -1.825543561e+03 -1.825543561e+03 nan nan 0.84 nan nan nan nan -1.421000423e+03 -1.421000423e+03 nan nan 0.86 nan nan nan nan -1.097143439e+03 -1.097143439e+03 nan nan 0.88 nan nan nan nan -8.395733877e+02 -8.395733877e+02 nan nan 0.90 -9.379988985e+02 -9.379988985e+02 nan nan -6.368648427e+02 -6.368648427e+02 nan nan 0.92 -7.006644860e+02 -7.006644860e+02 nan nan -4.786069597e+02 -4.786069597e+02 nan nan 0.94 -5.155258122e+02 -5.155258122e+02 nan nan -3.550058997e+02 -3.550058997e+02 nan nan 0.96 -3.721052038e+02 -3.721052038e+02 nan nan -2.591126299e+02 -2.591126299e+02 nan nan 0.98 -2.626406724e+02 -2.626406724e+02 nan nan -1.857935375e+02 -1.857935375e+02 nan nan 1.00 -1.793135837e+02 -1.793135837e+02 nan nan -1.298332804e+02 -1.298332804e+02 nan nan 1.02 -1.160521100e+02 -1.160521100e+02 -1.534826324e+02 -1.534826324e+02 -8.720030986e+01 -8.720030986e+01 -1.458476714e+02 -1.458476714e+02 1.04 -6.842639768e+01 -6.842639768e+01 -8.910980756e+01 -8.910980756e+01 -5.496231488e+01 -5.496231488e+01 -8.155261024e+01 -8.155261024e+01 1.06 -3.344673469e+01 -3.344673469e+01 -4.179190903e+01 -4.179190903e+01 -3.115530095e+01 -3.115530095e+01 -3.431524419e+01 -3.431524419e+01 1.08 -7.618221105e+00 -7.618221105e+00 -6.793779449e+00 -6.793779449e+00 -1.343461187e+01 -1.343461187e+01 5.488541556e-01 5.488541556e-01 1.10 1.119796235e+01 1.119796235e+01 1.873899341e+01 1.873899341e+01 -3.917915188e-01 -3.917915188e-01 2.591440556e+01 2.591440556e+01 1.12 2.455708707e+01 2.455708707e+01 3.693690878e+01 3.693690878e+01 9.021119907e+00 9.021119907e+00 4.391391007e+01 4.391391007e+01 1.14 3.371001701e+01 3.371001701e+01 4.946081058e+01 4.946081058e+01 1.561474804e+01 1.561474804e+01 5.620755654e+01 5.620755654e+01 1.16 3.988231107e+01 3.988231107e+01 5.792231588e+01 5.792231588e+01 2.018632740e+01 2.018632740e+01 6.441890897e+01 6.441890897e+01 1.18 4.381448036e+01 4.381448036e+01 6.332117481e+01 6.332117481e+01 2.324491837e+01 2.324491837e+01 6.955981601e+01 6.955981601e+01 1.20 4.600858360e+01 4.600858360e+01 6.634573217e+01 6.634573217e+01 2.513212318e+01 2.513212318e+01 7.232482421e+01 7.232482421e+01 1.22 4.694062419e+01 4.694062419e+01 6.761828576e+01 6.761828576e+01 2.615085098e+01 2.615085098e+01 7.334661033e+01 7.334661033e+01 1.24 4.700847154e+01 4.700847154e+01 6.765672564e+01 6.765672564e+01 2.654949111e+01 2.654949111e+01 7.315372614e+01 7.315372614e+01 1.26 4.643514448e+01 4.643514448e+01 6.680104747e+01 6.680104747e+01 2.648990525e+01 2.648990525e+01 7.208323442e+01 7.208323442e+01 1.28 4.536185870e+01 4.536185870e+01 6.526769636e+01 6.526769636e+01 2.607889473e+01 2.607889473e+01 7.033165922e+01 7.033165922e+01 1.30 4.397368712e+01 4.397368712e+01 6.329244136e+01 6.329244136e+01 2.543347674e+01 2.543347674e+01 6.814679233e+01 6.814679233e+01 1.32 4.237056248e+01 4.237056248e+01 6.102623444e+01 6.102623444e+01 2.463010872e+01 2.463010872e+01 6.568160125e+01 6.568160125e+01 1.34 4.061673034e+01 4.061673034e+01 5.856792439e+01 5.856792439e+01 2.371882538e+01 2.371882538e+01 6.303631324e+01 6.303631324e+01 1.36 3.878092569e+01 3.878092569e+01 5.598371790e+01 5.598371790e+01 2.273493144e+01 2.273493144e+01 6.026420010e+01 6.026420010e+01 1.38 3.693505055e+01 3.693505055e+01 5.336685312e+01 5.336685312e+01 2.172491409e+01 2.172491409e+01 5.745159053e+01 5.745159053e+01 1.40 3.509807430e+01 3.509807430e+01 5.075386536e+01 5.075386536e+01 2.070651220e+01 2.070651220e+01 5.464465069e+01 5.464465069e+01 1.42 3.328358766e+01 3.328358766e+01 4.816778150e+01 4.816778150e+01 1.968870190e+01 1.968870190e+01 5.186422530e+01 5.186422530e+01 1.44 3.150442685e+01 3.150442685e+01 4.562926518e+01 4.562926518e+01 1.867643324e+01 1.867643324e+01 4.912872539e+01 4.912872539e+01 1.46 2.977612549e+01 2.977612549e+01 4.315771954e+01 4.315771954e+01 1.766832553e+01 1.766832553e+01 4.646197832e+01 4.646197832e+01 1.48 2.810522720e+01 2.810522720e+01 4.076679041e+01 4.076679041e+01 1.667052946e+01 1.667052946e+01 4.387721286e+01 4.387721286e+01 1.50 2.648927308e+01 2.648927308e+01 3.846258952e+01 3.846258952e+01 1.568878003e+01 1.568878003e+01 4.138241312e+01 4.138241312e+01 1.52 2.493392606e+01 2.493392606e+01 3.625328811e+01 3.625328811e+01 1.473136013e+01 1.473136013e+01 3.898456262e+01 3.898456262e+01 1.54 2.344460634e+01 2.344460634e+01 3.413846581e+01 3.413846581e+01 1.380035632e+01 1.380035632e+01 3.668986600e+01 3.668986600e+01 1.56 2.202823830e+01 2.202823830e+01 3.211724634e+01 3.211724634e+01 1.289949672e+01 1.289949672e+01 3.449978859e+01 3.449978859e+01 1.58 2.068069344e+01 2.068069344e+01 3.018210816e+01 3.018210816e+01 1.202940403e+01 1.202940403e+01 3.241136852e+01 3.241136852e+01 1.60 1.940245811e+01 1.940245811e+01 2.833207962e+01 2.833207962e+01 1.119407265e+01 1.119407265e+01 3.042955504e+01 3.042955504e+01 1.62 1.819118070e+01 1.819118070e+01 2.656266840e+01 2.656266840e+01 1.039543721e+01 1.039543721e+01 2.855230899e+01 2.855230899e+01 1.64 1.704192079e+01 1.704192079e+01 2.488518069e+01 2.488518069e+01 9.635083376e+00 9.635083376e+00 2.677465389e+01 2.677465389e+01 1.66 1.593905620e+01 1.593905620e+01 2.330083225e+01 2.330083225e+01 8.912377496e+00 8.912377496e+00 2.509060689e+01 2.509060689e+01 1.68 1.488033857e+01 1.488033857e+01 2.180596177e+01 2.180596177e+01 8.226860715e+00 8.226860715e+00 2.350109347e+01 2.350109347e+01 1.70 1.386589811e+01 1.386589811e+01 2.039383597e+01 2.039383597e+01 7.576404378e+00 7.576404378e+00 2.200166196e+01 2.200166196e+01 1.72 1.289437626e+01 1.289437626e+01 1.906173605e+01 1.906173605e+01 6.960613399e+00 6.960613399e+00 2.058639557e+01 2.058639557e+01 1.74 1.196592983e+01 1.196592983e+01 1.780473749e+01 1.780473749e+01 6.378277988e+00 6.378277988e+00 1.925133879e+01 1.925133879e+01 1.76 1.108155571e+01 1.108155571e+01 1.661756547e+01 1.661756547e+01 5.827952630e+00 5.827952630e+00 1.799305780e+01 1.799305780e+01 1.78 1.023972089e+01 1.023972089e+01 1.549589656e+01 1.549589656e+01 5.308934540e+00 5.308934540e+00 1.680708950e+01 1.680708950e+01 1.80 9.439730732e+00 9.439730732e+00 1.443441298e+01 1.443441298e+01 4.820970776e+00 4.820970776e+00 1.569179789e+01 1.569179789e+01 1.82 8.681365944e+00 8.681365944e+00 1.342510047e+01 1.342510047e+01 4.363692823e+00 4.363692823e+00 1.464499749e+01 1.464499749e+01 1.84 7.964309239e+00 7.964309239e+00 1.246654777e+01 1.246654777e+01 3.936875506e+00 3.936875506e+00 1.366282007e+01 1.366282007e+01 1.86 7.288907499e+00 7.288907499e+00 1.156259644e+01 1.156259644e+01 3.539026436e+00 3.539026436e+00 1.273539931e+01 1.273539931e+01 1.88 6.653923272e+00 6.653923272e+00 1.071234660e+01 1.071234660e+01 3.168329353e+00 3.168329353e+00 1.186093103e+01 1.186093103e+01 1.90 6.057967176e+00 6.057967176e+00 9.913552592e+00 9.913552592e+00 2.823725602e+00 2.823725602e+00 1.103625473e+01 1.103625473e+01 1.92 5.497625024e+00 5.497625024e+00 9.161658280e+00 9.161658280e+00 2.503075303e+00 2.503075303e+00 1.025695753e+01 1.025695753e+01 1.94 4.972203167e+00 4.972203167e+00 8.454131500e+00 8.454131500e+00 2.206235714e+00 2.206235714e+00 9.520095452e+00 9.520095452e+00 1.96 4.480365742e+00 4.480365742e+00 7.790409570e+00 7.790409570e+00 1.932114860e+00 1.932114860e+00 8.823137389e+00 8.823137389e+00 1.98 4.019696916e+00 4.019696916e+00 7.166016464e+00 7.166016464e+00 1.677826503e+00 1.677826503e+00 8.163631078e+00 8.163631078e+00 2.00 3.588162928e+00 3.588162928e+00 6.578058702e+00 6.578058702e+00 1.442195975e+00 1.442195975e+00 7.539258531e+00 7.539258531e+00 2.02 3.183800778e+00 3.183800778e+00 6.023772336e+00 6.023772336e+00 1.223961642e+00 1.223961642e+00 6.947851071e+00 6.947851071e+00 2.04 2.803895905e+00 2.803895905e+00 5.500966118e+00 5.500966118e+00 1.022088908e+00 1.022088908e+00 6.389028337e+00 6.389028337e+00 2.06 2.448313061e+00 2.448313061e+00 5.007648798e+00 5.007648798e+00 8.354923342e-01 8.354923342e-01 5.861147561e+00 5.861147561e+00 2.08 2.115701525e+00 2.115701525e+00 4.542145228e+00 4.542145228e+00 6.630985202e-01 6.630985202e-01 5.361849925e+00 5.361849925e+00 2.10 1.804825339e+00 1.804825339e+00 4.103141207e+00 4.103141207e+00 5.037823348e-01 5.037823348e-01 4.889405703e+00 4.889405703e+00 2.12 1.514922289e+00 1.514922289e+00 3.690033009e+00 3.690033009e+00 3.564997851e-01 3.564997851e-01 4.443014315e+00 4.443014315e+00 2.14 1.245334167e+00 1.245334167e+00 3.302191788e+00 3.302191788e+00 2.202401481e-01 2.202401481e-01 4.022878684e+00 4.022878684e+00 2.16 9.949971451e-01 9.949971451e-01 2.937247155e+00 2.937247155e+00 9.375578603e-02 9.375578603e-02 3.627697886e+00 3.627697886e+00 2.18 7.628019280e-01 7.628019280e-01 2.594386363e+00 2.594386363e+00 -2.343664976e-02 -2.343664976e-02 3.256583727e+00 3.256583727e+00 2.20 5.478976419e-01 5.478976419e-01 2.272809235e+00 2.272809235e+00 -1.319878626e-01 -1.319878626e-01 2.907602490e+00 2.907602490e+00 2.22 3.501206657e-01 3.501206657e-01 1.971008002e+00 1.971008002e+00 -1.482949277e-01 -1.482949277e-01 2.580248303e+00 2.580248303e+00 2.24 1.697265887e-01 1.697265887e-01 1.687999410e+00 1.687999410e+00 6.285530219e+00 6.285530219e+00 2.273461571e+00 2.273461571e+00 2.26 4.564907441e-03 4.564907441e-03 1.422973072e+00 1.422973072e+00 4.423309421e+00 4.423309421e+00 1.985925255e+00 1.985925255e+00 2.28 -1.469596993e-01 -1.469596993e-01 1.174579505e+00 1.174579505e+00 2.954334216e+00 2.954334216e+00 1.716577660e+00 1.716577660e+00 2.30 -2.855021806e-01 -2.855021806e-01 9.417423113e-01 9.417423113e-01 1.790811002e+00 1.790811002e+00 1.464435799e+00 1.464435799e+00 2.32 -4.117268979e-01 -4.117268979e-01 7.248041401e-01 7.248041401e-01 8.804216276e-01 8.804216276e-01 1.228403330e+00 1.228403330e+00 2.34 -5.262536194e-01 -5.262536194e-01 5.229769594e-01 5.229769594e-01 1.751381855e-01 1.751381855e-01 1.007495381e+00 1.007495381e+00 2.36 -6.297150944e-01 -6.297150944e-01 3.354867968e-01 3.354867968e-01 -3.656726414e-01 -3.656726414e-01 8.007258527e-01 8.007258527e-01 2.38 -7.228532322e-01 -7.228532322e-01 1.614658791e-01 1.614658791e-01 -7.759950823e-01 -7.759950823e-01 6.071429126e-01 6.071429126e-01 2.40 -8.064255332e-01 -8.064255332e-01 -1.402123697e-04 -1.402123695e-04 -1.092314008e+00 -1.092314008e+00 4.253564928e-01 4.253564928e-01 2.42 -8.812157692e-01 -8.812157692e-01 -1.503976354e-01 -1.503976354e-01 -1.345845405e+00 -1.345845405e+00 2.543043214e-01 2.543043214e-01 2.44 -9.481320012e-01 -9.481320012e-01 -2.893361067e-01 -2.893361067e-01 -1.546923621e+00 -1.546923621e+00 9.370301628e-02 9.370301628e-02 2.46 -1.007883388e+00 -1.007883388e+00 -4.186944061e-01 -4.186944061e-01 -1.704075698e+00 -1.704075698e+00 -5.645426120e-02 -5.645426120e-02 2.48 -1.061574052e+00 -1.061574052e+00 -5.395669497e-01 -5.395669497e-01 -1.824850572e+00 -1.824850572e+00 -1.969961829e-01 -1.969961829e-01 2.50 3.604856378e-01 3.604856378e-01 -6.528532699e-01 -6.528532699e-01 -1.915869546e+00 -1.915869546e+00 -3.285721497e-01 -3.285721497e-01 2.52 4.625676403e+00 4.625676403e+00 -7.589076444e-01 -7.589076444e-01 -1.982781559e+00 -1.982781559e+00 -4.507788412e-01 -4.507788412e-01 2.54 3.053923725e+00 3.053923725e+00 -8.582412065e-01 -8.582412065e-01 -2.030415991e+00 -2.030415991e+00 -5.639745564e-01 -5.639745564e-01 2.56 1.776255682e+00 1.776255682e+00 -9.510704174e-01 -9.510704174e-01 -2.062868525e+00 -2.062868525e+00 -6.687655856e-01 -6.687655856e-01 2.58 7.481999860e-01 7.481999860e-01 -1.037227198e+00 -1.037227198e+00 -2.083611671e+00 -2.083611671e+00 -7.657740936e-01 -7.657740936e-01 2.60 -6.726528321e-02 -6.726528321e-02 -1.116051132e+00 -1.116051132e+00 -2.095627146e+00 -2.095627146e+00 -8.553932262e-01 -8.553932262e-01 2.62 -7.042831976e-01 -7.042831976e-01 -1.187338458e+00 -1.187338458e+00 -2.101718581e+00 -2.101718581e+00 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