# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Bonny-G-Bakaev-A-Olsson-P-et-al--Fe-Cr-Ni # implementation = 2017--Bonny-G--Fe-Cr-Ni--LAMMPS--ipr1 # composition = CrNi # 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 2024-01-04 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 1.114278257e+03 1.114278257e+03 nan nan 0.76 nan nan nan nan 1.011765450e+03 1.011765450e+03 nan nan 0.78 nan nan nan nan 9.201786592e+02 9.201786592e+02 nan nan 0.80 nan nan nan nan 8.378565587e+02 8.378565587e+02 nan nan 0.82 nan nan nan nan 7.634595144e+02 7.634595144e+02 nan nan 0.84 nan nan nan nan 6.960091775e+02 6.960091775e+02 nan nan 0.86 1.062005222e+03 1.062005222e+03 nan nan 6.348424123e+02 6.348424123e+02 nan nan 0.88 9.764479922e+02 9.764479922e+02 nan nan 5.794021571e+02 5.794021571e+02 nan nan 0.90 8.987264087e+02 8.987264087e+02 nan nan 5.291511314e+02 5.291511314e+02 nan nan 0.92 8.277520911e+02 8.277520911e+02 nan nan 4.835545498e+02 4.835545498e+02 nan nan 0.94 7.626872836e+02 7.626872836e+02 nan nan 4.415491921e+02 4.415491921e+02 nan nan 0.96 7.028315277e+02 7.028315277e+02 9.668795426e+02 9.668795426e+02 4.033094093e+02 4.033094093e+02 1.023053691e+03 1.023053691e+03 0.98 6.477263191e+02 6.477263191e+02 8.941257372e+02 8.941257372e+02 3.684469773e+02 3.684469773e+02 9.462763628e+02 9.462763628e+02 1.00 5.969991899e+02 5.969991899e+02 8.273419486e+02 8.273419486e+02 3.366063637e+02 3.366063637e+02 8.759217323e+02 8.759217323e+02 1.02 5.502927735e+02 5.502927735e+02 7.659001261e+02 7.659001261e+02 3.074605796e+02 3.074605796e+02 8.113699653e+02 8.113699653e+02 1.04 5.072624173e+02 5.072624173e+02 7.092518184e+02 7.092518184e+02 2.807384594e+02 2.807384594e+02 7.519284167e+02 7.519284167e+02 1.06 4.675966867e+02 4.675966867e+02 6.569009373e+02 6.569009373e+02 2.561952600e+02 2.561952600e+02 6.972283913e+02 6.972283913e+02 1.08 4.305088917e+02 4.305088917e+02 6.084812752e+02 6.084812752e+02 2.336524422e+02 2.336524422e+02 6.468417322e+02 6.468417322e+02 1.10 3.962039581e+02 3.962039581e+02 5.636814842e+02 5.636814842e+02 2.129604510e+02 2.129604510e+02 6.003358505e+02 6.003358505e+02 1.12 3.644781142e+02 3.644781142e+02 5.221935256e+02 5.221935256e+02 1.939752485e+02 1.939752485e+02 5.572324256e+02 5.572324256e+02 1.14 3.350960172e+02 3.350960172e+02 4.837309975e+02 4.837309975e+02 1.765640241e+02 1.765640241e+02 5.172041792e+02 5.172041792e+02 1.16 3.078331591e+02 3.078331591e+02 4.480289963e+02 4.480289963e+02 1.606031228e+02 1.606031228e+02 4.799808183e+02 4.799808183e+02 1.18 2.825074836e+02 2.825074836e+02 4.148658363e+02 4.148658363e+02 1.459787700e+02 1.459787700e+02 4.453438981e+02 4.453438981e+02 1.20 2.589950569e+02 2.589950569e+02 3.840505318e+02 3.840505318e+02 1.325814613e+02 1.325814613e+02 4.131158368e+02 4.131158368e+02 1.22 2.371811227e+02 2.371811227e+02 3.554010970e+02 3.554010970e+02 1.203105074e+02 1.203105074e+02 3.831288863e+02 3.831288863e+02 1.24 2.169592313e+02 2.169592313e+02 3.287573838e+02 3.287573838e+02 1.090772204e+02 1.090772204e+02 3.552193723e+02 3.552193723e+02 1.26 1.982206397e+02 1.982206397e+02 3.039819869e+02 3.039819869e+02 9.880394077e+01 9.880394077e+01 3.292281088e+02 3.292281088e+02 1.28 1.808617857e+02 1.808617857e+02 2.809431905e+02 2.809431905e+02 8.941502170e+01 8.941502170e+01 3.050112029e+02 3.050112029e+02 1.30 1.647938927e+02 1.647938927e+02 2.595148465e+02 2.595148465e+02 8.083749085e+01 8.083749085e+01 2.824358236e+02 2.824358236e+02 1.32 1.499344315e+02 1.499344315e+02 2.393597712e+02 2.393597712e+02 7.301956525e+01 7.301956525e+01 2.613753151e+02 2.613753151e+02 1.34 1.362044990e+02 1.362044990e+02 2.205890908e+02 2.205890908e+02 6.592582537e+01 6.592582537e+01 2.417112035e+02 2.417112035e+02 1.36 1.235305927e+02 1.235305927e+02 2.031007600e+02 2.031007600e+02 5.947351899e+01 5.947351899e+01 2.233307261e+02 2.233307261e+02 1.38 1.118415191e+02 1.118415191e+02 1.867926215e+02 1.867926215e+02 5.358034855e+01 5.358034855e+01 2.061508910e+02 2.061508910e+02 1.40 1.010658419e+02 1.010658419e+02 1.715601512e+02 1.715601512e+02 4.816452313e+01 4.816452313e+01 1.901042924e+02 1.901042924e+02 1.42 9.114564036e+01 9.114564036e+01 1.573094875e+02 1.573094875e+02 4.315156333e+01 4.315156333e+01 1.751268961e+02 1.751268961e+02 1.44 8.202678839e+01 8.202678839e+01 1.439736539e+02 1.439736539e+02 3.849295966e+01 3.849295966e+01 1.611552729e+02 1.611552729e+02 1.46 7.365684260e+01 7.365684260e+01 1.315063826e+02 1.315063826e+02 3.416249289e+01 3.416249289e+01 1.480411095e+02 1.480411095e+02 1.48 6.598379041e+01 6.598379041e+01 1.198600765e+02 1.198600765e+02 3.018529341e+01 3.018529341e+01 1.357706964e+02 1.357706964e+02 1.50 5.895771033e+01 5.895771033e+01 1.089906826e+02 1.089906826e+02 2.655268159e+01 2.655268159e+01 1.243353600e+02 1.243353600e+02 1.52 5.251989943e+01 5.251989943e+01 9.883701136e+01 9.883701136e+01 2.323228821e+01 2.323228821e+01 1.136589862e+02 1.136589862e+02 1.54 4.666988873e+01 4.666988873e+01 8.938334520e+01 8.938334520e+01 2.020613718e+01 2.020613718e+01 1.037078955e+02 1.037078955e+02 1.56 4.135622016e+01 4.135622016e+01 8.059536200e+01 8.059536200e+01 1.745450134e+01 1.745450134e+01 9.443170683e+01 9.443170683e+01 1.58 3.652185282e+01 3.652185282e+01 7.243834198e+01 7.243834198e+01 1.495979584e+01 1.495979584e+01 8.578167421e+01 8.578167421e+01 1.60 3.211177887e+01 3.211177887e+01 6.487842073e+01 6.487842073e+01 1.270620496e+01 1.270620496e+01 7.771410051e+01 7.771410051e+01 1.62 2.807399474e+01 2.807399474e+01 5.788104268e+01 5.788104268e+01 1.067914062e+01 1.067914062e+01 7.019378565e+01 7.019378565e+01 1.64 2.440343949e+01 2.440343949e+01 5.141394051e+01 5.141394051e+01 8.864842527e+00 8.864842527e+00 6.318902990e+01 6.318902990e+01 1.66 2.107984206e+01 2.107984206e+01 4.544271996e+01 4.544271996e+01 7.248559251e+00 7.248559251e+00 5.666955444e+01 5.666955444e+01 1.68 1.807439516e+01 1.807439516e+01 3.994519147e+01 3.994519147e+01 5.816419152e+00 5.816419152e+00 5.060558826e+01 5.060558826e+01 1.70 1.536137755e+01 1.536137755e+01 3.491694686e+01 3.491694686e+01 4.554751732e+00 4.554751732e+00 4.496848789e+01 4.496848789e+01 1.72 1.291891049e+01 1.291891049e+01 3.032773423e+01 3.032773423e+01 3.449715631e+00 3.449715631e+00 3.973359774e+01 3.973359774e+01 1.74 1.072815029e+01 1.072815029e+01 2.616571723e+01 2.616571723e+01 2.487665990e+00 2.487665990e+00 3.489689697e+01 3.489689697e+01 1.76 8.771850189e+00 8.771850189e+00 2.244033226e+01 2.244033226e+01 1.655892847e+00 1.655892847e+00 3.049401534e+01 3.049401534e+01 1.78 7.033870680e+00 7.033870680e+00 1.911688024e+01 1.911688024e+01 9.434064234e-01 9.434064234e-01 2.651053418e+01 2.651053418e+01 1.80 5.498744404e+00 5.498744404e+00 1.616229754e+01 1.616229754e+01 3.401543310e-01 3.401543310e-01 2.291330490e+01 2.291330490e+01 1.82 4.151327001e+00 4.151327001e+00 1.354614674e+01 1.354614674e+01 -1.638165404e-01 -1.638165404e-01 1.967227311e+01 1.967227311e+01 1.84 2.976504639e+00 2.976504639e+00 1.124026240e+01 1.124026240e+01 -5.784705224e-01 -5.784705224e-01 1.676083872e+01 1.676083872e+01 1.86 1.957948732e+00 1.957948732e+00 9.217834635e+00 9.217834635e+00 -9.140623800e-01 -9.140623800e-01 1.415445890e+01 1.415445890e+01 1.88 1.079980937e+00 1.079980937e+00 7.452975743e+00 7.452975743e+00 -1.181080257e+00 -1.181080257e+00 1.183018279e+01 1.183018279e+01 1.90 3.279357717e-01 3.279357717e-01 5.920441376e+00 5.920441376e+00 -1.389975192e+00 -1.389975192e+00 9.765902618e+00 9.765902618e+00 1.92 -3.128231034e-01 -3.128231034e-01 4.595311338e+00 4.595311338e+00 -1.551074211e+00 -1.551074211e+00 7.939490362e+00 7.939490362e+00 1.94 -8.561861692e-01 -8.561861692e-01 3.452897229e+00 3.452897229e+00 -1.674347750e+00 -1.674347750e+00 6.329445117e+00 6.329445117e+00 1.96 -1.314691008e+00 -1.314691008e+00 2.468445112e+00 2.468445112e+00 -1.769011873e+00 -1.769011873e+00 4.914782867e+00 4.914782867e+00 1.98 -1.699906646e+00 -1.699906646e+00 1.617014126e+00 1.617014126e+00 -1.843041048e+00 -1.843041048e+00 3.674492761e+00 3.674492761e+00 2.00 -2.023057515e+00 -2.023057515e+00 8.734978920e-01 8.734978920e-01 -1.903487983e+00 -1.903487983e+00 2.587954638e+00 2.587954638e+00 2.02 -2.294110467e+00 -2.294110467e+00 2.172288911e-01 2.172288911e-01 -1.956276767e+00 -1.956276767e+00 1.636254508e+00 1.636254508e+00 2.04 -2.518796339e+00 -2.518796339e+00 -3.627160790e-01 -3.627160790e-01 -2.004242239e+00 -2.004242239e+00 8.060883904e-01 8.060883904e-01 2.06 -2.701687965e+00 -2.701687965e+00 -8.749353406e-01 -8.749353406e-01 -2.049214483e+00 -2.049214483e+00 8.590642967e-02 8.590642967e-02 2.08 -2.847281158e+00 -2.847281158e+00 -1.326688643e+00 -1.326688643e+00 -2.092473152e+00 -2.092473152e+00 -5.351247602e-01 -5.351247602e-01 2.10 -2.960080035e+00 -2.960080035e+00 -1.723412221e+00 -1.723412221e+00 -2.133939416e+00 -2.133939416e+00 -1.066727063e+00 -1.066727063e+00 2.12 -3.044557736e+00 -3.044557736e+00 -2.069959150e+00 -2.069959150e+00 -2.172902345e+00 -2.172902345e+00 -1.518156216e+00 -1.518156216e+00 2.14 -3.105182267e+00 -3.105182267e+00 -2.370980690e+00 -2.370980690e+00 -2.208574255e+00 -2.208574255e+00 -1.898433079e+00 -1.898433079e+00 2.16 -3.146235863e+00 -3.146235863e+00 -2.631015787e+00 -2.631015787e+00 -2.240332020e+00 -2.240332020e+00 -2.216362074e+00 -2.216362074e+00 2.18 -3.171169041e+00 -3.171169041e+00 -2.854501642e+00 -2.854501642e+00 -2.267729150e+00 -2.267729150e+00 -2.480516001e+00 -2.480516001e+00 2.20 -3.182727255e+00 -3.182727255e+00 -3.045236743e+00 -3.045236743e+00 -2.290580522e+00 -2.290580522e+00 -2.699229667e+00 -2.699229667e+00 2.22 -3.183323579e+00 -3.183323579e+00 -3.206924026e+00 -3.206924026e+00 -2.308922539e+00 -2.308922539e+00 -2.880907353e+00 -2.880907353e+00 2.24 -3.175106437e+00 -3.175106437e+00 -3.343187607e+00 -3.343187607e+00 -2.322949347e+00 -2.322949347e+00 -3.033034999e+00 -3.033034999e+00 2.26 -3.159986201e+00 -3.159986201e+00 -3.457480413e+00 -3.457480413e+00 -2.332926489e+00 -2.332926489e+00 -3.160528918e+00 -3.160528918e+00 2.28 -3.139644557e+00 -3.139644557e+00 -3.552914629e+00 -3.552914629e+00 -2.339076639e+00 -2.339076639e+00 -3.267636414e+00 -3.267636414e+00 2.30 -3.115521184e+00 -3.115521184e+00 -3.632003980e+00 -3.632003980e+00 -2.341477909e+00 -2.341477909e+00 -3.358134853e+00 -3.358134853e+00 2.32 -3.088698368e+00 -3.088698368e+00 -3.696694567e+00 -3.696694567e+00 -2.340167375e+00 -2.340167375e+00 -3.434918046e+00 -3.434918046e+00 2.34 -3.059698378e+00 -3.059698378e+00 -3.748366787e+00 -3.748366787e+00 -2.335027353e+00 -2.335027353e+00 -3.499668120e+00 -3.499668120e+00 2.36 -3.028960708e+00 -3.028960708e+00 -3.788095043e+00 -3.788095043e+00 -2.325922700e+00 -2.325922700e+00 -3.553608663e+00 -3.553608663e+00 2.38 -2.997048854e+00 -2.997048854e+00 -3.816820111e+00 -3.816820111e+00 -2.312809582e+00 -2.312809582e+00 -3.597749482e+00 -3.597749482e+00 2.40 -2.964469798e+00 -2.964469798e+00 -3.835370646e+00 -3.835370646e+00 -2.295732635e+00 -2.295732635e+00 -3.632933441e+00 -3.632933441e+00 2.42 -2.931237553e+00 -2.931237553e+00 -3.844426748e+00 -3.844426748e+00 -2.274796822e+00 -2.274796822e+00 -3.659868575e+00 -3.659868575e+00 2.44 -2.897370940e+00 -2.897370940e+00 -3.844514815e+00 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