# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Nouranian-S-Tschopp-M-A-Gwaltney-S-R-et-al--CH # implementation = 2014--Nouranian-S--CH--ipr1 # composition = CH # 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 2.385513343e+01 2.385513343e+01 nan nan 0.58 nan nan nan nan 2.012491408e+01 2.012491408e+01 nan nan 0.60 nan nan nan nan 1.696864790e+01 1.696864790e+01 nan nan 0.62 nan nan nan nan 1.429171602e+01 1.429171602e+01 nan nan 0.64 nan nan nan nan 1.201580781e+01 1.201580781e+01 nan nan 0.66 2.873765632e+02 2.873765632e+02 nan nan 1.007597808e+01 1.007597808e+01 nan nan 0.68 2.654319155e+02 2.654319155e+02 nan nan 8.418269628e+00 8.418269628e+00 nan nan 0.70 2.452080832e+02 2.452080832e+02 3.989241527e+02 3.989241527e+02 6.997783573e+00 6.997783573e+00 nan nan 0.72 2.265536530e+02 2.265536530e+02 3.693630800e+02 3.693630800e+02 5.777106917e+00 5.777106917e+00 4.299453575e+02 4.299453575e+02 0.74 2.093331979e+02 2.093331979e+02 3.420043477e+02 3.420043477e+02 4.725026383e+00 4.725026383e+00 3.978433673e+02 3.978433673e+02 0.76 1.934252189e+02 1.934252189e+02 3.166694809e+02 3.166694809e+02 3.815472930e+00 3.815472930e+00 3.680823916e+02 3.680823916e+02 0.78 1.787204008e+02 1.787204008e+02 2.931970367e+02 2.931970367e+02 3.026652937e+00 3.026652937e+00 3.404818690e+02 3.404818690e+02 0.80 1.651201278e+02 1.651201278e+02 2.714406034e+02 2.714406034e+02 2.340331131e+00 2.340331131e+00 3.148773163e+02 3.148773163e+02 0.82 1.525352143e+02 1.525352143e+02 2.512670845e+02 2.512670845e+02 1.741237307e+00 1.741237307e+00 2.911185617e+02 2.911185617e+02 0.84 1.408848145e+02 1.408848145e+02 2.325552211e+02 2.325552211e+02 1.216574423e+00 1.216574423e+00 2.690682191e+02 2.690682191e+02 0.86 1.300954828e+02 1.300954828e+02 2.151943140e+02 2.151943140e+02 7.556099653e-01 7.556099653e-01 2.486003628e+02 2.486003628e+02 0.88 1.201003606e+02 1.201003606e+02 1.990831134e+02 1.990831134e+02 3.493359262e-01 3.493359262e-01 2.295993728e+02 2.295993728e+02 0.90 1.108384694e+02 1.108384694e+02 1.841288510e+02 1.841288510e+02 -9.814537648e-03 -9.814537648e-03 2.119589236e+02 2.119589236e+02 0.92 1.022540947e+02 1.022540947e+02 1.702463927e+02 1.702463927e+02 -3.282035039e-01 -3.282035039e-01 1.955810957e+02 1.955810957e+02 0.94 9.429624699e+01 9.429624699e+01 1.573574943e+02 1.573574943e+02 -6.111857197e-01 -6.111857197e-01 1.803755918e+02 1.803755918e+02 0.96 8.691818902e+01 8.691818902e+01 1.453901452e+02 1.453901452e+02 -8.632736330e-01 -8.632736330e-01 1.662590425e+02 1.662590425e+02 0.98 8.007701891e+01 8.007701891e+01 1.342779880e+02 1.342779880e+02 -1.088275427e+00 -1.088275427e+00 1.531543898e+02 1.531543898e+02 1.00 7.373330259e+01 7.373330259e+01 1.239598036e+02 1.239598036e+02 -1.289410525e+00 -1.289410525e+00 1.409903377e+02 1.409903377e+02 1.02 6.785074793e+01 6.785074793e+01 1.143790522e+02 1.143790522e+02 -1.469406275e+00 -1.469406275e+00 1.297008603e+02 1.297008603e+02 1.04 6.239591547e+01 6.239591547e+01 1.054834650e+02 1.054834650e+02 -1.630578877e+00 -1.630578877e+00 1.192247616e+02 1.192247616e+02 1.06 5.733796072e+01 5.733796072e+01 9.722467667e+01 9.722467667e+01 -1.774901133e+00 -1.774901133e+00 1.095052787e+02 1.095052787e+02 1.08 5.264840418e+01 5.264840418e+01 8.955789749e+01 8.955789749e+01 -1.904059134e+00 -1.904059134e+00 1.004897243e+02 1.004897243e+02 1.10 4.830092540e+01 4.830092540e+01 8.244161685e+01 8.244161685e+01 -2.019499686e+00 -2.019499686e+00 9.212916407e+01 9.212916407e+01 1.12 4.427117826e+01 4.427117826e+01 7.583733647e+01 7.583733647e+01 -2.122469946e+00 -2.122469946e+00 8.437812302e+01 8.437812302e+01 1.14 4.053662484e+01 4.053662484e+01 6.970932903e+01 6.970932903e+01 -2.214050542e+00 -2.214050542e+00 7.719432000e+01 7.719432000e+01 1.16 3.707638573e+01 3.707638573e+01 6.402441944e+01 6.402441944e+01 -2.295183210e+00 -2.295183210e+00 7.053842529e+01 7.053842529e+01 1.18 3.387110476e+01 3.387110476e+01 5.875178617e+01 5.875178617e+01 -2.366693823e+00 -2.366693823e+00 6.437383974e+01 6.437383974e+01 1.20 3.090282669e+01 3.090282669e+01 5.386278063e+01 5.386278063e+01 -2.429311578e+00 -2.429311578e+00 5.866649288e+01 5.866649288e+01 1.22 2.815488618e+01 2.815488618e+01 4.933076233e+01 4.933076233e+01 -2.483684931e+00 -2.483684931e+00 5.338465803e+01 5.338465803e+01 1.24 2.561180703e+01 2.561180703e+01 4.513094852e+01 4.513094852e+01 -2.530394822e+00 -2.530394822e+00 4.849878285e+01 4.849878285e+01 1.26 2.325921041e+01 2.325921041e+01 4.124027650e+01 4.124027650e+01 -2.569965637e+00 -2.569965637e+00 4.398133355e+01 4.398133355e+01 1.28 2.108373123e+01 2.108373123e+01 3.763727758e+01 3.763727758e+01 -2.602874255e+00 -2.602874255e+00 3.980665169e+01 3.980665169e+01 1.30 1.907294174e+01 1.907294174e+01 3.430196135e+01 3.430196135e+01 -2.629557520e+00 -2.629557520e+00 3.595082217e+01 3.595082217e+01 1.32 1.721528169e+01 1.721528169e+01 3.121570935e+01 3.121570935e+01 -2.650418373e+00 -2.650418373e+00 3.239155153e+01 3.239155153e+01 1.34 1.549999433e+01 1.549999433e+01 2.836117726e+01 2.836117726e+01 -2.665830895e+00 -2.665830895e+00 2.910805549e+01 2.910805549e+01 1.36 1.391706773e+01 1.391706773e+01 2.572220472e+01 2.572220472e+01 -2.676144422e+00 -2.676144422e+00 2.608095506e+01 2.608095506e+01 1.38 1.245718086e+01 1.245718086e+01 2.328373224e+01 2.328373224e+01 -2.681686907e+00 -2.681686907e+00 2.329218025e+01 2.329218025e+01 1.40 1.111165398e+01 1.111165398e+01 2.103172437e+01 2.103172437e+01 -2.682767645e+00 -2.682767645e+00 2.072488099e+01 2.072488099e+01 1.42 9.872403035e+00 9.872403035e+00 1.895309875e+01 1.895309875e+01 -2.679679490e+00 -2.679679490e+00 1.836334443e+01 1.836334443e+01 1.44 8.731897525e+00 8.731897525e+00 1.703566043e+01 1.703566043e+01 -2.672700638e+00 -2.672700638e+00 1.619291824e+01 1.619291824e+01 1.46 7.683121670e+00 7.683121670e+00 1.526804102e+01 1.526804102e+01 -2.662096069e+00 -2.662096069e+00 1.419993933e+01 1.419993933e+01 1.48 6.719538520e+00 6.719538520e+00 1.363964234e+01 1.363964234e+01 -2.648118699e+00 -2.648118699e+00 1.237166763e+01 1.237166763e+01 1.50 5.835056772e+00 5.835056772e+00 1.214058405e+01 1.214058405e+01 -2.631010309e+00 -2.631010309e+00 1.069622445e+01 1.069622445e+01 1.52 5.024000048e+00 5.024000048e+00 1.076165514e+01 1.076165514e+01 -2.611002287e+00 -2.611002287e+00 9.162535126e+00 9.162535126e+00 1.54 4.281078440e+00 4.281078440e+00 9.494268776e+00 9.494268776e+00 -2.588316229e+00 -2.588316229e+00 7.760275642e+00 7.760275642e+00 1.56 3.601362131e+00 3.601362131e+00 8.330420337e+00 8.330420337e+00 -2.563164412e+00 -2.563164412e+00 6.479822842e+00 6.479822842e+00 1.58 2.980256907e+00 2.980256907e+00 7.262648416e+00 7.262648416e+00 -2.535750190e+00 -2.535750190e+00 5.312208052e+00 5.312208052e+00 1.60 2.413481437e+00 2.413481437e+00 6.283998477e+00 6.283998477e+00 -2.506268314e+00 -2.506268314e+00 4.249073811e+00 4.249073811e+00 1.62 1.897046153e+00 1.897046153e+00 5.387989035e+00 5.387989035e+00 -2.474905197e+00 -2.474905197e+00 3.282633505e+00 3.282633505e+00 1.64 1.427233616e+00 1.427233616e+00 4.568580136e+00 4.568580136e+00 -2.441839147e+00 -2.441839147e+00 2.405633693e+00 2.405633693e+00 1.66 1.000580255e+00 1.000580255e+00 3.820143978e+00 3.820143978e+00 -2.407240565e+00 -2.407240565e+00 1.611318933e+00 1.611318933e+00 1.68 6.138593724e-01 6.138593724e-01 3.137437515e+00 3.137437515e+00 -2.371272130e+00 -2.371272130e+00 8.933989230e-01 8.933989230e-01 1.70 2.640653100e-01 2.640653100e-01 2.515576902e+00 2.515576902e+00 -2.334088967e+00 -2.334088967e+00 2.460178151e-01 2.460178151e-01 1.72 -5.160129126e-02 -5.160129126e-02 1.950013643e+00 1.950013643e+00 -2.295838811e+00 -2.295838811e+00 -3.362744660e-01 -3.362744660e-01 1.74 -3.357472382e-01 -3.357472382e-01 1.436512331e+00 1.436512331e+00 -2.256662172e+00 -2.256662172e+00 -8.585490283e-01 -8.585490283e-01 1.76 -5.907996004e-01 -5.907996004e-01 9.711298566e-01 9.711298566e-01 -2.216692490e+00 -2.216692490e+00 -1.325523071e+00 -1.325523071e+00 1.78 -8.190176654e-01 -8.190176654e-01 5.501959924e-01 5.501959924e-01 -2.176056306e+00 -2.176056306e+00 -1.741583314e+00 -1.741583314e+00 1.80 -1.022504094e+00 -1.022504094e+00 1.702952542e-01 1.702952542e-01 -2.134873427e+00 -2.134873427e+00 -2.110807912e+00 -2.110807912e+00 1.82 -1.203215336e+00 -1.203215336e+00 -1.717500511e-01 -1.717500511e-01 -2.093257105e+00 -2.093257105e+00 -2.436986944e+00 -2.436986944e+00 1.84 -1.362971354e+00 -1.362971354e+00 -4.788956684e-01 -4.788956684e-01 -2.051314215e+00 -2.051314215e+00 -2.723641590e+00 -2.723641590e+00 1.86 -1.503464706e+00 -1.503464706e+00 -7.538902044e-01 -7.538902044e-01 -2.009145447e+00 -2.009145447e+00 -2.974042060e+00 -2.974042060e+00 1.88 -1.626269042e+00 -1.626269042e+00 -9.992889769e-01 -9.992889769e-01 -1.966845498e+00 -1.966845498e+00 -3.191224381e+00 -3.191224381e+00 1.90 -1.732847029e+00 -1.732847029e+00 -1.217466965e+00 -1.217466965e+00 -1.924503274e+00 -1.924503274e+00 -3.378006100e+00 -3.378006100e+00 1.92 -1.824557782e+00 -1.824557782e+00 -1.410630922e+00 -1.410630922e+00 -1.882202100e+00 -1.882202100e+00 -3.537000976e+00 -3.537000976e+00 1.94 -1.902663798e+00 -1.902663798e+00 -1.580830712e+00 -1.580830712e+00 -1.840019936e+00 -1.840019936e+00 -3.670632746e+00 -3.670632746e+00 1.96 -1.968337455e+00 -1.968337455e+00 -1.729969911e+00 -1.729969911e+00 -1.798029595e+00 -1.798029595e+00 -3.781147998e+00 -3.781147998e+00 1.98 -2.022667092e+00 -2.022667092e+00 -1.859815737e+00 -1.859815737e+00 -1.756298975e+00 -1.756298975e+00 -3.870628229e+00 -3.870628229e+00 2.00 -2.066662708e+00 -2.066662708e+00 -1.972008347e+00 -1.972008347e+00 -1.714891292e+00 -1.714891292e+00 -3.941000852e+00 -3.941000852e+00 2.02 -2.101261298e+00 -2.101261298e+00 -2.068069539e+00 -2.068069539e+00 -1.673865320e+00 -1.673865320e+00 -3.994048063e+00 -3.994048063e+00 2.04 -2.127331865e+00 -2.127331865e+00 -2.149410918e+00 -2.149410918e+00 -1.633275645e+00 -1.633275645e+00 -4.031419960e+00 -4.031419960e+00 2.06 -2.145677114e+00 -2.145677114e+00 -2.217341548e+00 -2.217341548e+00 -1.593172917e+00 -1.593172917e+00 -4.054653427e+00 -4.054653427e+00 2.08 -2.156775546e+00 -2.156775546e+00 -2.273075138e+00 -2.273075138e+00 -1.553604122e+00 -1.553604122e+00 -4.065155027e+00 -4.065155027e+00 2.10 -2.160223690e+00 -2.160223690e+00 -2.317736794e+00 -2.317736794e+00 -1.514612861e+00 -1.514612861e+00 -4.064229018e+00 -4.064229018e+00 2.12 -2.157199597e+00 -2.157199597e+00 -2.352369382e+00 -2.352369382e+00 -1.476239646e+00 -1.476239646e+00 -4.053080847e+00 -4.053080847e+00 2.14 -2.151753128e+00 -2.151753128e+00 -2.377939529e+00 -2.377939529e+00 -1.438522216e+00 -1.438522216e+00 -4.032823791e+00 -4.032823791e+00 2.16 -2.141842640e+00 -2.141842640e+00 -2.395343304e+00 -2.395343304e+00 -1.401495876e+00 -1.401495876e+00 -4.004462404e+00 -4.004462404e+00 2.18 -2.127951774e+00 -2.127951774e+00 -2.405411624e+00 -2.405411624e+00 -1.365193873e+00 -1.365193873e+00 -3.968806688e+00 -3.968806688e+00 2.20 -2.110551187e+00 -2.110551187e+00 -2.408915429e+00 -2.408915429e+00 -1.329647816e+00 -1.329647816e+00 -3.926663410e+00 -3.926663410e+00 2.22 -2.090078338e+00 -2.090078338e+00 -2.406570668e+00 -2.406570668e+00 -1.294888152e+00 -1.294888152e+00 -3.879435097e+00 -3.879435097e+00 2.24 -2.066940516e+00 -2.066940516e+00 -2.399043183e+00 -2.399043183e+00 -1.260944729e+00 -1.260944729e+00 -3.827604733e+00 -3.827604733e+00 2.26 -2.041517902e+00 -2.041517902e+00 -2.386953544e+00 -2.386953544e+00 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