# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2001--Lee-B-J-Shim-J-H-Park-H-M--Fe-Cr # implementation = 2001--Lee-B-J--Fe-Cr--LAMMPS--ipr1 # composition = CrFe # 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 3.109761363e+02 3.109761363e+02 nan nan 0.68 nan nan nan nan 2.906445584e+02 2.906445584e+02 nan nan 0.70 nan nan nan nan 2.715794420e+02 2.715794420e+02 nan nan 0.72 nan nan nan nan 2.537032032e+02 2.537032032e+02 nan nan 0.74 nan nan nan nan 2.369430249e+02 2.369430249e+02 nan nan 0.76 nan nan nan nan 2.212305585e+02 2.212305585e+02 nan nan 0.78 3.749847897e+02 3.749847897e+02 nan nan 2.065016438e+02 2.065016438e+02 nan nan 0.80 3.501516681e+02 3.501516681e+02 nan nan 1.926960484e+02 1.926960484e+02 nan nan 0.82 3.268842101e+02 3.268842101e+02 nan nan 1.797572229e+02 1.797572229e+02 nan nan 0.84 3.050860037e+02 3.050860037e+02 5.617428468e+02 5.617428468e+02 1.676320720e+02 1.676320720e+02 nan nan 0.86 2.846665018e+02 2.846665018e+02 5.255150589e+02 5.255150589e+02 1.562707409e+02 1.562707409e+02 5.272211966e+02 5.272211966e+02 0.88 2.655406678e+02 2.655406678e+02 4.914965228e+02 4.914965228e+02 1.456264146e+02 1.456264146e+02 4.940594827e+02 4.940594827e+02 0.90 2.476286425e+02 2.476286425e+02 4.595570127e+02 4.595570127e+02 1.356551300e+02 1.356551300e+02 4.628692872e+02 4.628692872e+02 0.92 2.308554308e+02 2.308554308e+02 4.295737913e+02 4.295737913e+02 1.263156010e+02 1.263156010e+02 4.335372010e+02 4.335372010e+02 0.94 2.151506079e+02 2.151506079e+02 4.014311885e+02 4.014311885e+02 1.175690531e+02 1.175690531e+02 4.059561926e+02 4.059561926e+02 0.96 2.004480427e+02 2.004480427e+02 3.750202017e+02 3.750202017e+02 1.093790696e+02 1.093790696e+02 3.800252563e+02 3.800252563e+02 0.98 1.866856380e+02 1.866856380e+02 3.502381202e+02 3.502381202e+02 1.017114473e+02 1.017114473e+02 3.556490781e+02 3.556490781e+02 1.00 1.738050863e+02 1.738050863e+02 3.269881689e+02 3.269881689e+02 9.453406062e+01 9.453406062e+01 3.327377210e+02 3.327377210e+02 1.02 1.617516402e+02 1.617516402e+02 3.051791729e+02 3.051791729e+02 8.781673508e+01 8.781673508e+01 3.112063265e+02 3.112063265e+02 1.04 1.504738975e+02 1.504738975e+02 2.847252397e+02 2.847252397e+02 8.153112814e+01 8.153112814e+01 2.909748334e+02 2.909748334e+02 1.06 1.399235976e+02 1.399235976e+02 2.655454599e+02 2.655454599e+02 7.565061764e+01 7.565061764e+01 2.719677111e+02 2.719677111e+02 1.08 1.300554320e+02 1.300554320e+02 2.475636242e+02 2.475636242e+02 7.015019718e+01 7.015019718e+01 2.541137081e+02 2.541137081e+02 1.10 1.208268649e+02 1.208268649e+02 2.307079565e+02 2.307079565e+02 6.500637795e+01 6.500637795e+01 2.373456142e+02 2.373456142e+02 1.12 1.121979652e+02 1.121979652e+02 2.149108612e+02 2.149108612e+02 6.019709662e+01 6.019709662e+01 2.216000351e+02 2.216000351e+02 1.14 1.041312486e+02 1.041312486e+02 2.001086852e+02 2.001086852e+02 5.570162900e+01 5.570162900e+01 2.068171804e+02 2.068171804e+02 1.16 9.659152897e+01 9.659152897e+01 1.862414935e+02 1.862414935e+02 5.150050887e+01 5.150050887e+01 1.929406626e+02 1.929406626e+02 1.18 8.954577914e+01 8.954577914e+01 1.732528561e+02 1.732528561e+02 4.757545200e+01 4.757545200e+01 1.799173068e+02 1.799173068e+02 1.20 8.296299962e+01 8.296299962e+01 1.610896482e+02 1.610896482e+02 4.390928460e+01 4.390928460e+01 1.676969718e+02 1.676969718e+02 1.22 7.681409555e+01 7.681409555e+01 1.497018611e+02 1.497018611e+02 4.048587636e+01 4.048587636e+01 1.562323802e+02 1.562323802e+02 1.24 7.107176094e+01 7.107176094e+01 1.390424233e+02 1.390424233e+02 3.729007746e+01 3.729007746e+01 1.454789584e+02 1.454789584e+02 1.26 6.571036994e+01 6.571036994e+01 1.290670322e+02 1.290670322e+02 3.430765942e+01 3.430765942e+01 1.353946850e+02 1.353946850e+02 1.28 6.070587470e+01 6.070587470e+01 1.197339951e+02 1.197339951e+02 3.152525965e+01 3.152525965e+01 1.259399478e+02 1.259399478e+02 1.30 5.603570938e+01 5.603570938e+01 1.110040790e+02 1.110040790e+02 2.893032928e+01 2.893032928e+01 1.170774087e+02 1.170774087e+02 1.32 5.167869992e+01 5.167869992e+01 1.028403692e+02 1.028403692e+02 2.651108416e+01 2.651108416e+01 1.087718757e+02 1.087718757e+02 1.34 4.761497937e+01 4.761497937e+01 9.520813554e+01 9.520813554e+01 2.425645892e+01 2.425645892e+01 1.009901827e+02 1.009901827e+02 1.36 4.382590821e+01 4.382590821e+01 8.807470611e+01 8.807470611e+01 2.215606371e+01 2.215606371e+01 9.370107501e+01 9.370107501e+01 1.38 4.029399959e+01 4.029399959e+01 8.140934868e+01 8.140934868e+01 2.020014360e+01 2.020014360e+01 8.687510204e+01 8.687510204e+01 1.40 3.700284906e+01 3.700284906e+01 7.518315828e+01 7.518315828e+01 1.837954048e+01 1.837954048e+01 8.048451535e+01 8.048451535e+01 1.42 3.393706851e+01 3.393706851e+01 6.936895132e+01 6.936895132e+01 1.668565714e+01 1.668565714e+01 7.450317266e+01 7.450317266e+01 1.44 3.108222416e+01 3.108222416e+01 6.394116578e+01 6.394116578e+01 1.511042366e+01 1.511042366e+01 6.890644702e+01 6.890644702e+01 1.46 2.842477832e+01 2.842477832e+01 5.887576702e+01 5.887576702e+01 1.364626570e+01 1.364626570e+01 6.367114114e+01 6.367114114e+01 1.48 2.595203459e+01 2.595203459e+01 5.415015890e+01 5.415015890e+01 1.228607481e+01 1.228607481e+01 5.877540635e+01 5.877540635e+01 1.50 2.365208648e+01 2.365208648e+01 4.974310007e+01 4.974310007e+01 1.102318041e+01 1.102318041e+01 5.419866623e+01 5.419866623e+01 1.52 2.151376905e+01 2.151376905e+01 4.563462488e+01 4.563462488e+01 9.851323577e+00 9.851323577e+00 4.992154431e+01 4.992154431e+01 1.54 1.952661359e+01 1.952661359e+01 4.180596896e+01 4.180596896e+01 8.764632314e+00 8.764632314e+00 4.592579592e+01 4.592579592e+01 1.56 1.768080492e+01 1.768080492e+01 3.823949889e+01 3.823949889e+01 7.757598347e+00 7.757598347e+00 4.219424377e+01 4.219424377e+01 1.58 1.596714139e+01 1.596714139e+01 3.491864605e+01 3.491864605e+01 6.825055317e+00 6.825055317e+00 3.871071721e+01 3.871071721e+01 1.60 1.437699724e+01 1.437699724e+01 3.182784411e+01 3.182784411e+01 5.962158267e+00 5.962158267e+00 3.545999475e+01 3.545999475e+01 1.62 1.290228729e+01 1.290228729e+01 2.895247022e+01 2.895247022e+01 5.164364376e+00 5.164364376e+00 3.242774990e+01 3.242774990e+01 1.64 1.153543371e+01 1.153543371e+01 2.627878948e+01 2.627878948e+01 4.427414844e+00 4.427414844e+00 2.960050001e+01 2.960050001e+01 1.66 1.026933487e+01 1.026933487e+01 2.379390268e+01 2.379390268e+01 3.747317864e+00 3.747317864e+00 2.696555795e+01 2.696555795e+01 1.68 9.097336092e+00 9.097336092e+00 2.148569699e+01 2.148569699e+01 3.120332626e+00 3.120332626e+00 2.451098652e+01 2.451098652e+01 1.70 8.013202076e+00 8.013202076e+00 1.934279948e+01 1.934279948e+01 2.542954301e+00 2.542954301e+00 2.222555543e+01 2.222555543e+01 1.72 7.011091137e+00 7.011091137e+00 1.735453340e+01 1.735453340e+01 2.011901165e+00 2.011901165e+00 2.009870065e+01 2.009870065e+01 1.74 6.085530917e+00 6.085530917e+00 1.551087689e+01 1.551087689e+01 1.524097709e+00 1.524097709e+00 1.812048611e+01 1.812048611e+01 1.76 5.231395613e+00 5.231395613e+00 1.380242415e+01 1.380242415e+01 1.076663589e+00 1.076663589e+00 1.628156747e+01 1.628156747e+01 1.78 4.443884579e+00 4.443884579e+00 1.222034877e+01 1.222034877e+01 6.669062776e-01 6.669062776e-01 1.457315803e+01 1.457315803e+01 1.80 3.718502237e+00 3.718502237e+00 1.075636929e+01 1.075636929e+01 2.923049862e-01 2.923049862e-01 1.298699648e+01 1.298699648e+01 1.82 3.051039211e+00 3.051039211e+00 9.402716687e+00 9.402716687e+00 -4.949812158e-02 -4.949812158e-02 1.151531651e+01 1.151531651e+01 1.84 2.437554608e+00 2.437554608e+00 8.152103771e+00 8.152103771e+00 -3.607076587e-01 -3.607076587e-01 1.015081814e+01 1.015081814e+01 1.86 1.874359384e+00 1.874359384e+00 6.997696355e+00 6.997696355e+00 -6.433841592e-01 -6.433841592e-01 8.886640626e+00 8.886640626e+00 1.88 1.358000721e+00 1.358000721e+00 5.933086115e+00 5.933086115e+00 -8.994526679e-01 -8.994526679e-01 7.716336983e+00 7.716336983e+00 1.90 8.852473620e-01 8.852473620e-01 4.952265030e+00 4.952265030e+00 -1.130710815e+00 -1.130710815e+00 6.633849869e+00 6.633849869e+00 1.92 4.530758408e-01 4.530758408e-01 4.049601307e+00 4.049601307e+00 -1.338836400e+00 -1.338836400e+00 5.633488883e+00 5.633488883e+00 1.94 5.865755057e-02 5.865755057e-02 3.219816724e+00 3.219816724e+00 -1.525394529e+00 -1.525394529e+00 4.709909146e+00 4.709909146e+00 1.96 -3.006533938e-01 -3.006533938e-01 2.457965293e+00 2.457965293e+00 -1.691844310e+00 -1.691844310e+00 3.858091094e+00 3.858091094e+00 1.98 -6.273315501e-01 -6.273315501e-01 1.759413177e+00 1.759413177e+00 -1.839545170e+00 -1.839545170e+00 3.073321428e+00 3.073321428e+00 2.00 -9.236908480e-01 -9.236908480e-01 1.119819789e+00 1.119819789e+00 -1.969762780e+00 -1.969762780e+00 2.351175143e+00 2.351175143e+00 2.02 -1.191894630e+00 -1.191894630e+00 5.351199987e-01 5.351199987e-01 -2.083674652e+00 -2.083674652e+00 1.687498593e+00 1.687498593e+00 2.04 -1.433965078e+00 -1.433965078e+00 1.507388098e-03 1.507388098e-03 -2.182375275e+00 -2.182375275e+00 1.078393516e+00 1.078393516e+00 2.06 -1.651792063e+00 -1.651792063e+00 -4.845815025e-01 -4.845815025e-01 -2.266568817e+00 -2.266568817e+00 5.202019766e-01 5.202019766e-01 2.08 -1.847141447e+00 -1.847141447e+00 -9.264820008e-01 -9.264820008e-01 -2.335166378e+00 -2.335166378e+00 9.492171426e-03 9.492171426e-03 2.10 -2.021662879e+00 -2.021662879e+00 -1.327315250e+00 -1.327315250e+00 -2.392797102e+00 -2.392797102e+00 -4.569549509e-01 -4.569549509e-01 2.12 -2.176897110e+00 -2.176897110e+00 -1.690001330e+00 -1.690001330e+00 -2.439990741e+00 -2.439990741e+00 -8.821583012e-01 -8.821583012e-01 2.14 -2.314282859e+00 -2.314282859e+00 -2.017271601e+00 -2.017271601e+00 -2.476341072e+00 -2.476341072e+00 -1.268948536e+00 -1.268948536e+00 2.16 -2.435163253e+00 -2.435163253e+00 -2.311680311e+00 -2.311680311e+00 -2.502541120e+00 -2.502541120e+00 -1.619979257e+00 -1.619979257e+00 2.18 -2.540791874e+00 -2.540791874e+00 -2.575615513e+00 -2.575615513e+00 -2.519231452e+00 -2.519231452e+00 -1.937737567e+00 -1.937737567e+00 2.20 -2.632338428e+00 -2.632338428e+00 -2.811309337e+00 -2.811309337e+00 -2.527003953e+00 -2.527003953e+00 -2.224554014e+00 -2.224554014e+00 2.22 -2.710894071e+00 -2.710894071e+00 -3.020847637e+00 -3.020847637e+00 -2.526405609e+00 -2.526405609e+00 -2.482611963e+00 -2.482611963e+00 2.24 -2.777476400e+00 -2.777476400e+00 -3.206179070e+00 -3.206179070e+00 -2.517942403e+00 -2.517942403e+00 -2.713956417e+00 -2.713956417e+00 2.26 -2.833033560e+00 -2.833033560e+00 -3.369123630e+00 -3.369123630e+00 -2.502083402e+00 -2.502083402e+00 -2.920502337e+00 -2.920502337e+00 2.28 -2.878379369e+00 -2.878379369e+00 -3.511380666e+00 -3.511380666e+00 -2.479265194e+00 -2.479265194e+00 -3.104042471e+00 -3.104042471e+00 2.30 -2.914095359e+00 -2.914095359e+00 -3.634536419e+00 -3.634536419e+00 -2.449896838e+00 -2.449896838e+00 -3.266254728e+00 -3.266254728e+00 2.32 -2.941510834e+00 -2.941510834e+00 -3.740071111e+00 -3.740071111e+00 -2.414365522e+00 -2.414365522e+00 -3.408709128e+00 -3.408709128e+00 2.34 -2.961250904e+00 -2.961250904e+00 -3.829365595e+00 -3.829365595e+00 -2.373043187e+00 -2.373043187e+00 -3.532874334e+00 -3.532874334e+00 2.36 -2.973820926e+00 -2.973820926e+00 -3.903707613e+00 -3.903707613e+00 -2.326294359e+00 -2.326294359e+00 -3.640123822e+00 -3.640123822e+00 2.38 -2.979839655e+00 -2.979839655e+00 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