# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = MgPt # 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 2024-04-11 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 4.516723893e+02 4.516723893e+02 nan nan 1.02 nan nan nan nan 4.151888571e+02 4.151888571e+02 nan nan 1.04 nan nan nan nan 3.818335584e+02 3.818335584e+02 nan nan 1.06 nan nan nan nan 3.512835129e+02 3.512835129e+02 nan nan 1.08 nan nan nan nan 3.232396124e+02 3.232396124e+02 nan nan 1.10 nan nan nan nan 2.974401844e+02 2.974401844e+02 nan nan 1.12 4.825839762e+02 4.825839762e+02 nan nan 2.736741631e+02 2.736741631e+02 nan nan 1.14 4.466672842e+02 4.466672842e+02 nan nan 2.517856839e+02 2.517856839e+02 nan nan 1.16 4.135306800e+02 4.135306800e+02 nan nan 2.316461245e+02 2.316461245e+02 nan nan 1.18 3.829412840e+02 3.829412840e+02 nan nan 2.131161874e+02 2.131161874e+02 nan nan 1.20 3.546706916e+02 3.546706916e+02 nan nan 1.960414290e+02 1.960414290e+02 nan nan 1.22 3.284977956e+02 3.284977956e+02 nan nan 1.802738461e+02 1.802738461e+02 nan nan 1.24 3.042234997e+02 3.042234997e+02 nan nan 1.656858789e+02 1.656858789e+02 nan nan 1.26 2.816781224e+02 2.816781224e+02 nan nan 1.521679975e+02 1.521679975e+02 nan nan 1.28 2.607231643e+02 2.607231643e+02 3.822865010e+02 3.822865010e+02 1.396226248e+02 1.396226248e+02 4.127971190e+02 4.127971190e+02 1.30 2.412509168e+02 2.412509168e+02 3.556260200e+02 3.556260200e+02 1.279638263e+02 1.279638263e+02 3.845393585e+02 3.845393585e+02 1.32 2.231745649e+02 2.231745649e+02 3.308042850e+02 3.308042850e+02 1.171212310e+02 1.171212310e+02 3.582093131e+02 3.582093131e+02 1.34 2.064086704e+02 2.064086704e+02 3.076840903e+02 3.076840903e+02 1.070411924e+02 1.070411924e+02 3.336433446e+02 3.336433446e+02 1.36 1.908560923e+02 1.908560923e+02 2.861428860e+02 2.861428860e+02 9.776368611e+01 9.776368611e+01 3.107046572e+02 3.107046572e+02 1.38 1.764122247e+02 1.764122247e+02 2.660690485e+02 2.660690485e+02 8.933850263e+01 8.933850263e+01 2.892811483e+02 2.892811483e+02 1.40 1.629774820e+02 1.629774820e+02 2.473588106e+02 2.473588106e+02 8.168239005e+01 8.168239005e+01 2.692761826e+02 2.692761826e+02 1.42 1.504641570e+02 1.504641570e+02 2.299148756e+02 2.299148756e+02 7.471285795e+01 7.471285795e+01 2.505984973e+02 2.505984973e+02 1.44 1.387950030e+02 1.387950030e+02 2.136444223e+02 2.136444223e+02 6.835433045e+01 6.835433045e+01 2.331578279e+02 2.331578279e+02 1.46 1.278993141e+02 1.278993141e+02 1.984582584e+02 1.984582584e+02 6.254181279e+01 6.254181279e+01 2.168657632e+02 2.168657632e+02 1.48 1.177118287e+02 1.177118287e+02 1.842733748e+02 1.842733748e+02 5.722186663e+01 5.722186663e+01 2.016381752e+02 2.016381752e+02 1.50 1.081751694e+02 1.081751694e+02 1.710158664e+02 1.710158664e+02 5.235080707e+01 5.235080707e+01 1.873973727e+02 1.873973727e+02 1.52 9.924308288e+01 9.924308288e+01 1.586204558e+02 1.586204558e+02 4.789121856e+01 4.789121856e+01 1.740727597e+02 1.740727597e+02 1.54 9.088118049e+01 9.088118049e+01 1.470273067e+02 1.470273067e+02 4.380885202e+01 4.380885202e+01 1.615996855e+02 1.615996855e+02 1.56 8.315220522e+01 8.315220522e+01 1.361792078e+02 1.361792078e+02 4.007121605e+01 4.007121605e+01 1.499179154e+02 1.499179154e+02 1.58 7.607960592e+01 7.607960592e+01 1.260204368e+02 1.260204368e+02 3.664750828e+01 3.664750828e+01 1.389709726e+02 1.389709726e+02 1.60 6.960836254e+01 6.960836254e+01 1.164968304e+02 1.164968304e+02 3.350893605e+01 3.350893605e+01 1.287061049e+02 1.287061049e+02 1.62 6.368186268e+01 6.368186268e+01 1.075564588e+02 1.075564588e+02 3.062898588e+01 3.062898588e+01 1.190743788e+02 1.190743788e+02 1.64 5.824541926e+01 5.824541926e+01 9.915096316e+01 9.915096316e+01 2.798375987e+01 2.798375987e+01 1.100310298e+02 1.100310298e+02 1.66 5.324984925e+01 5.324984925e+01 9.123741278e+01 9.123741278e+01 2.555238088e+01 2.555238088e+01 1.015359495e+02 1.015359495e+02 1.68 4.865339748e+01 4.865339748e+01 8.378227799e+01 8.378227799e+01 2.331712762e+01 2.331712762e+01 9.355356173e+01 9.355356173e+01 1.70 4.442161302e+01 4.442161302e+01 7.684574631e+01 7.684574631e+01 2.126294641e+01 2.126294641e+01 8.605166333e+01 8.605166333e+01 1.72 4.052574791e+01 4.052574791e+01 7.043891714e+01 7.043891714e+01 1.937644571e+01 1.937644571e+01 7.904819947e+01 7.904819947e+01 1.74 3.694065138e+01 3.694065138e+01 6.452726954e+01 6.452726954e+01 1.764489141e+01 1.764489141e+01 7.258539044e+01 7.258539044e+01 1.76 3.364302108e+01 3.364302108e+01 5.907721144e+01 5.907721144e+01 1.605572030e+01 1.605572030e+01 6.662086355e+01 6.662086355e+01 1.78 3.061051108e+01 3.061051108e+01 5.405479137e+01 5.405479137e+01 1.459669321e+01 1.459669321e+01 6.111501275e+01 6.111501275e+01 1.80 2.782166840e+01 2.782166840e+01 4.942635075e+01 4.942635075e+01 1.325636382e+01 1.325636382e+01 5.603226103e+01 5.603226103e+01 1.82 2.525630706e+01 2.525630706e+01 4.516011470e+01 4.516011470e+01 1.202444034e+01 1.202444034e+01 5.134046373e+01 5.134046373e+01 1.84 2.289589439e+01 2.289589439e+01 4.122753697e+01 4.122753697e+01 1.089184668e+01 1.089184668e+01 4.700986993e+01 4.700986993e+01 1.86 2.072374606e+01 2.072374606e+01 3.760367239e+01 3.760367239e+01 9.850547799e+00 9.850547799e+00 4.301224418e+01 4.301224418e+01 1.88 1.872501519e+01 1.872501519e+01 3.426650617e+01 3.426650617e+01 8.893269425e+00 8.893269425e+00 3.932068402e+01 3.932068402e+01 1.90 1.688655171e+01 1.688655171e+01 3.119565266e+01 3.119565266e+01 8.013239419e+00 8.013239419e+00 3.591007481e+01 3.591007481e+01 1.92 1.519668287e+01 1.519668287e+01 2.837113269e+01 2.837113269e+01 7.204026588e+00 7.204026588e+00 3.275766620e+01 3.275766620e+01 1.94 1.364493791e+01 1.364493791e+01 2.577285789e+01 2.577285789e+01 6.459526324e+00 6.459526324e+00 2.984330007e+01 2.984330007e+01 1.96 1.222173097e+01 1.222173097e+01 2.338101906e+01 2.338101906e+01 5.773740876e+00 5.773740876e+00 2.714917779e+01 2.714917779e+01 1.98 1.091802652e+01 1.091802652e+01 2.117695821e+01 2.117695821e+01 5.138651582e+00 5.138651582e+00 2.465936393e+01 2.465936393e+01 2.00 9.725071798e+00 9.725071798e+00 1.914392701e+01 1.914392701e+01 4.550149908e+00 4.550149908e+00 2.235928699e+01 2.235928699e+01 2.02 8.634294067e+00 8.634294067e+00 1.726736994e+01 1.726736994e+01 4.005510825e+00 4.005510825e+00 2.023540542e+01 2.023540542e+01 2.04 7.637395906e+00 7.637395906e+00 1.553475763e+01 1.553475763e+01 3.502302386e+00 3.502302386e+00 1.827505437e+01 1.827505437e+01 2.06 6.726557926e+00 6.726557926e+00 1.393519350e+01 1.393519350e+01 3.038221770e+00 3.038221770e+00 1.646639428e+01 1.646639428e+01 2.08 5.894595342e+00 5.894595342e+00 1.245899614e+01 1.245899614e+01 2.610959254e+00 2.610959254e+00 1.479836737e+01 1.479836737e+01 2.10 5.134967010e+00 5.134967010e+00 1.109736164e+01 1.109736164e+01 2.218129810e+00 2.218129810e+00 1.326062854e+01 1.326062854e+01 2.12 4.441640994e+00 4.441640994e+00 9.842124027e+00 9.842124027e+00 1.857284746e+00 1.857284746e+00 1.184347607e+01 1.184347607e+01 2.14 3.808912467e+00 3.808912467e+00 8.685617329e+00 8.685617329e+00 1.525986813e+00 1.525986813e+00 1.053782306e+01 1.053782306e+01 2.16 3.231270660e+00 3.231270660e+00 7.620622917e+00 7.620622917e+00 1.221914222e+00 1.221914222e+00 9.335213290e+00 9.335213290e+00 2.18 2.703398465e+00 2.703398465e+00 6.640376270e+00 6.640376270e+00 9.429470834e-01 9.429470834e-01 8.227843500e+00 8.227843500e+00 2.20 2.220303986e+00 2.220303986e+00 5.738600682e+00 5.738600682e+00 6.872111136e-01 6.872111136e-01 7.208550589e+00 7.208550589e+00 2.22 1.777206236e+00 1.777206236e+00 4.909532336e+00 4.909532336e+00 4.530736759e-01 4.530736759e-01 6.270755882e+00 6.270755882e+00 2.24 1.367786981e+00 1.367786981e+00 4.147926064e+00 4.147926064e+00 2.391152075e-01 2.391152075e-01 5.408394155e+00 5.408394155e+00 2.26 9.891429452e-01 9.891429452e-01 3.449040231e+00 3.449040231e+00 4.409453282e-02 4.409453282e-02 4.615859439e+00 4.615859439e+00 2.28 6.395719718e-01 6.395719718e-01 2.808603217e+00 2.808603217e+00 -1.330820184e-01 -1.330820184e-01 3.887978708e+00 3.887978708e+00 2.30 3.176846201e-01 3.176846201e-01 2.222770269e+00 2.222770269e+00 -2.933877613e-01 -2.933877613e-01 3.220000211e+00 3.220000211e+00 2.32 2.226425895e-02 2.226425895e-02 1.688062644e+00 1.688062644e+00 -4.377046742e-01 -4.377046742e-01 2.607571450e+00 2.607571450e+00 2.34 -2.478481571e-01 -2.478481571e-01 1.201300764e+00 1.201300764e+00 -5.668494990e-01 -5.668494990e-01 2.046696147e+00 2.046696147e+00 2.36 -4.938324565e-01 -4.938324565e-01 7.595289781e-01 7.595289781e-01 -6.816024237e-01 -6.816024237e-01 1.533676006e+00 1.533676006e+00 2.38 -7.169357688e-01 -7.169357688e-01 3.599409749e-01 3.599409749e-01 -7.827288744e-01 -7.827288744e-01 1.065052214e+00 1.065052214e+00 2.40 -9.184894584e-01 -9.184894584e-01 -1.890660716e-04 -1.890660716e-04 -8.709960143e-01 -8.709960143e-01 6.375612199e-01 6.375612199e-01 2.42 -1.099905811e+00 -1.099905811e+00 -3.242746179e-01 -3.242746179e-01 -9.471861443e-01 -9.471861443e-01 2.481090592e-01 2.481090592e-01 2.44 -1.262650311e+00 -1.262650311e+00 -6.172611616e-01 -6.172611616e-01 -1.012108078e+00 -1.012108078e+00 -1.062323562e-01 -1.062323562e-01 2.46 -1.408194880e+00 -1.408194880e+00 -8.813067559e-01 -8.813067559e-01 -1.066611748e+00 -1.066611748e+00 -4.287489087e-01 -4.287489087e-01 2.48 -1.537961121e+00 -1.537961121e+00 -1.118457196e+00 -1.118457196e+00 -1.111601683e+00 -1.111601683e+00 -7.242041019e-01 -7.242041019e-01 2.50 -1.653269597e+00 -1.653269597e+00 -1.330895351e+00 -1.330895351e+00 -1.148043680e+00 -1.148043680e+00 -9.944042037e-01 -9.944042037e-01 2.52 -1.755303499e+00 -1.755303499e+00 -1.520894961e+00 -1.520894961e+00 -1.176954969e+00 -1.176954969e+00 -1.240681496e+00 -1.240681496e+00 2.54 -1.845097695e+00 -1.845097695e+00 -1.690744856e+00 -1.690744856e+00 -1.199370971e+00 -1.199370971e+00 -1.464263119e+00 -1.464263119e+00 2.56 -1.923544593e+00 -1.923544593e+00 -1.842645820e+00 -1.842645820e+00 -1.216290447e+00 -1.216290447e+00 -1.666274459e+00 -1.666274459e+00 2.58 -1.991410763e+00 -1.991410763e+00 -1.978598254e+00 -1.978598254e+00 -1.228611730e+00 -1.228611730e+00 -1.847753077e+00 -1.847753077e+00 2.60 -2.049356524e+00 -2.049356524e+00 -2.100310346e+00 -2.100310346e+00 -1.237078836e+00 -1.237078836e+00 -2.009673086e+00 -2.009673086e+00 2.62 -2.097954467e+00 -2.097954467e+00 -2.209152681e+00 -2.209152681e+00 -1.242252778e+00 -1.242252778e+00 -2.152973645e+00 -2.152973645e+00 2.64 -2.137709776e+00 -2.137709776e+00 -2.306169842e+00 -2.306169842e+00 -1.244514994e+00 -1.244514994e+00 -2.278591164e+00 -2.278591164e+00 2.66 -2.169077029e+00 -2.169077029e+00 -2.392131873e+00 -2.392131873e+00 -1.244091413e+00 -1.244091413e+00 -2.387490765e+00 -2.387490765e+00 2.68 -2.192484793e+00 -2.192484793e+00 -2.467610010e+00 -2.467610010e+00 -1.241091990e+00 -1.241091990e+00 -2.480693953e+00 -2.480693953e+00 2.70 -2.208359603e+00 -2.208359603e+00 -2.533048698e+00 -2.533048698e+00 -1.235549376e+00 -1.235549376e+00 -2.559295106e+00 -2.559295106e+00 2.72 -2.217150366e+00 -2.217150366e+00 -2.588822750e+00 -2.588822750e+00 -1.227531585e+00 -1.227531585e+00 -2.624461182e+00 -2.624461182e+00 2.74 -2.219349006e+00 -2.219349006e+00 -2.635275125e+00 -2.635275125e+00 -1.217200694e+00 -1.217200694e+00 -2.677411343e+00 -2.677411343e+00 2.76 -2.215503185e+00 -2.215503185e+00 -2.672737816e+00 -2.672737816e+00 -1.204687408e+00 -1.204687408e+00 -2.719380966e+00 -2.719380966e+00 2.78 -2.206217243e+00 -2.206217243e+00 -2.701541199e+00 -2.701541199e+00 -1.190094762e+00 -1.190094762e+00 -2.751578228e+00 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-2.786883837e+00 2.94 -2.009759581e+00 -2.009759581e+00 -2.664450393e+00 -2.664450393e+00 -1.015900158e+00 -1.015900158e+00 -2.773616751e+00 -2.773616751e+00 2.96 -1.976803677e+00 -1.976803677e+00 -2.633616957e+00 -2.633616957e+00 -9.914001584e-01 -9.914001584e-01 -2.757209161e+00 -2.757209161e+00 2.98 -1.942802222e+00 -1.942802222e+00 -2.599188258e+00 -2.599188258e+00 -9.678236144e-01 -9.678236144e-01 -2.737914721e+00 -2.737914721e+00 3.00 -1.907848754e+00 -1.907848754e+00 -2.561971587e+00 -2.561971587e+00 -9.456249565e-01 -9.456249565e-01 -2.715927402e+00 -2.715927402e+00 3.02 -1.872022424e+00 -1.872022424e+00 -2.522739089e+00 -2.522739089e+00 -9.251533680e-01 -9.251533680e-01 -2.691400490e+00 -2.691400490e+00 3.04 -1.835486208e+00 -1.835486208e+00 -2.482177687e+00 -2.482177687e+00 -9.066203771e-01 -9.066203771e-01 -2.664460047e+00 -2.664460047e+00 3.06 -1.798436047e+00 -1.798436047e+00 -2.440852645e+00 -2.440852645e+00 -8.900916152e-01 -8.900916152e-01 -2.635217963e+00 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