# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-Mn--LAMMPS--ipr1 # composition = CrMn # 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 3.653499490e+02 3.653499490e+02 nan nan 0.74 nan nan nan nan 3.408973270e+02 3.408973270e+02 nan nan 0.76 nan nan nan nan 3.179776664e+02 3.179776664e+02 nan nan 0.78 nan nan nan nan 2.964992567e+02 2.964992567e+02 nan nan 0.80 nan nan nan nan 2.763756872e+02 2.763756872e+02 nan nan 0.82 nan nan nan nan 2.575255593e+02 2.575255593e+02 nan nan 0.84 4.170716616e+02 4.170716616e+02 nan nan 2.398721947e+02 2.398721947e+02 nan nan 0.86 3.888783242e+02 3.888783242e+02 nan nan 2.233433535e+02 2.233433535e+02 nan nan 0.88 3.624843382e+02 3.624843382e+02 nan nan 2.078709845e+02 2.078709845e+02 nan nan 0.90 3.377789058e+02 3.377789058e+02 nan nan 1.933909926e+02 1.933909926e+02 nan nan 0.92 3.146578884e+02 3.146578884e+02 6.074613971e+02 6.074613971e+02 1.798430174e+02 1.798430174e+02 nan nan 0.94 2.930233965e+02 2.930233965e+02 5.652981930e+02 5.652981930e+02 1.671702097e+02 1.671702097e+02 6.035240704e+02 6.035240704e+02 0.96 2.727834254e+02 2.727834254e+02 5.259085755e+02 5.259085755e+02 1.553190377e+02 1.553190377e+02 5.628921054e+02 5.628921054e+02 0.98 2.538515332e+02 2.538515332e+02 4.891167093e+02 4.891167093e+02 1.442391174e+02 1.442391174e+02 5.248373629e+02 5.248373629e+02 1.00 2.361465080e+02 2.361465080e+02 4.547575763e+02 4.547575763e+02 1.338830328e+02 1.338830328e+02 4.892032469e+02 4.892032469e+02 1.02 2.195920623e+02 2.195920623e+02 4.226763274e+02 4.226763274e+02 1.242061663e+02 1.242061663e+02 4.558423527e+02 4.558423527e+02 1.04 2.041165365e+02 2.041165365e+02 3.927276716e+02 3.927276716e+02 1.151665355e+02 1.151665355e+02 4.246159523e+02 4.246159523e+02 1.06 1.896526103e+02 1.896526103e+02 3.647753021e+02 3.647753021e+02 1.067246420e+02 1.067246420e+02 3.953935023e+02 3.953935023e+02 1.08 1.761370621e+02 1.761370621e+02 3.386913551e+02 3.386913551e+02 9.884334108e+01 9.884334108e+01 3.680521769e+02 3.680521769e+02 1.10 1.635105235e+02 1.635105235e+02 3.143559011e+02 3.143559011e+02 9.148770578e+01 9.148770578e+01 3.424764223e+02 3.424764223e+02 1.12 1.517172208e+02 1.517172208e+02 2.916564657e+02 2.916564657e+02 8.462487938e+01 8.462487938e+01 3.185575025e+02 3.185575025e+02 1.14 1.407047618e+02 1.407047618e+02 2.704875787e+02 2.704875787e+02 7.822395708e+01 7.822395708e+01 2.961931107e+02 2.961931107e+02 1.16 1.304239354e+02 1.304239354e+02 2.507503501e+02 2.507503501e+02 7.225587382e+01 7.225587382e+01 2.752870049e+02 2.752870049e+02 1.18 1.208285136e+02 1.208285136e+02 2.323520709e+02 2.323520709e+02 6.669330066e+01 6.669330066e+01 2.557486626e+02 2.557486626e+02 1.20 1.118750852e+02 1.118750852e+02 2.152058372e+02 2.152058372e+02 6.151054720e+01 6.151054720e+01 2.374929388e+02 2.374929388e+02 1.22 1.035228962e+02 1.035228962e+02 1.992301978e+02 1.992301978e+02 5.668346759e+01 5.668346759e+01 2.204397608e+02 2.204397608e+02 1.24 9.573367534e+01 9.573367534e+01 1.843488208e+02 1.843488208e+02 5.218936132e+01 5.218936132e+01 2.045138375e+02 2.045138375e+02 1.26 8.847147705e+01 8.847147705e+01 1.704901819e+02 1.704901819e+02 4.800688377e+01 4.800688377e+01 1.896443719e+02 1.896443719e+02 1.28 8.170257527e+01 8.170257527e+01 1.575872701e+02 1.575872701e+02 4.411599027e+01 4.411599027e+01 1.757648455e+02 1.757648455e+02 1.30 7.539533251e+01 7.539533251e+01 1.455773110e+02 1.455773110e+02 4.049786187e+01 4.049786187e+01 1.628127715e+02 1.628127715e+02 1.32 6.952007222e+01 6.952007222e+01 1.344015074e+02 1.344015074e+02 3.713483259e+01 3.713483259e+01 1.507294567e+02 1.507294567e+02 1.34 6.404896148e+01 6.404896148e+01 1.240047944e+02 1.240047944e+02 3.401032194e+01 3.401032194e+01 1.394597773e+02 1.394597773e+02 1.36 5.895590946e+01 5.895590946e+01 1.143356097e+02 1.143356097e+02 3.110877025e+01 3.110877025e+01 1.289519680e+02 1.289519680e+02 1.38 5.421644881e+01 5.421644881e+01 1.053456780e+02 1.053456780e+02 2.841557615e+01 2.841557615e+01 1.191574389e+02 1.191574389e+02 1.40 4.980763096e+01 4.980763096e+01 9.698980736e+01 9.698980736e+01 2.591703939e+01 2.591703939e+01 1.100305878e+02 1.100305878e+02 1.42 4.570793971e+01 4.570793971e+01 8.922569860e+01 8.922569860e+01 2.360031057e+01 2.360031057e+01 1.015286079e+02 1.015286079e+02 1.44 4.189723117e+01 4.189723117e+01 8.201376605e+01 8.201376605e+01 2.145335797e+01 2.145335797e+01 9.361135622e+01 9.361135622e+01 1.46 3.835662232e+01 3.835662232e+01 7.531696890e+01 7.531696890e+01 1.946489964e+01 1.946489964e+01 8.624115821e+01 8.624115821e+01 1.48 3.506840049e+01 3.506840049e+01 6.910065282e+01 6.910065282e+01 1.762434890e+01 1.762434890e+01 7.938264333e+01 7.938264333e+01 1.50 3.201595413e+01 3.201595413e+01 6.333240125e+01 6.333240125e+01 1.592177375e+01 1.592177375e+01 7.300261119e+01 7.300261119e+01 1.52 2.918370749e+01 2.918370749e+01 5.798189557e+01 5.798189557e+01 1.434785853e+01 1.434785853e+01 6.706990509e+01 6.706990509e+01 1.54 2.655705809e+01 2.655705809e+01 5.302078387e+01 5.302078387e+01 1.289386769e+01 1.289386769e+01 6.155529254e+01 6.155529254e+01 1.56 2.412230724e+01 2.412230724e+01 4.842255758e+01 4.842255758e+01 1.155161164e+01 1.155161164e+01 5.643135229e+01 5.643135229e+01 1.58 2.186661237e+01 2.186661237e+01 4.416243575e+01 4.416243575e+01 1.031341455e+01 1.031341455e+01 5.167236236e+01 5.167236236e+01 1.60 1.977794586e+01 1.977794586e+01 4.021725625e+01 4.021725625e+01 9.172083997e+00 9.172083997e+00 4.725418014e+01 4.725418014e+01 1.62 1.784504550e+01 1.784504550e+01 3.656537369e+01 3.656537369e+01 8.120882488e+00 8.120882488e+00 4.315417127e+01 4.315417127e+01 1.64 1.605735878e+01 1.605735878e+01 3.318656357e+01 3.318656357e+01 7.153494662e+00 7.153494662e+00 3.935111688e+01 3.935111688e+01 1.66 1.440497424e+01 1.440497424e+01 3.006193236e+01 3.006193236e+01 6.263985706e+00 6.263985706e+00 3.582509551e+01 3.582509551e+01 1.68 1.287861587e+01 1.287861587e+01 2.717383298e+01 2.717383298e+01 5.446801589e+00 5.446801589e+00 3.255744956e+01 3.255744956e+01 1.70 1.146961380e+01 1.146961380e+01 2.450578556e+01 2.450578556e+01 4.696753249e+00 4.696753249e+00 2.953072148e+01 2.953072148e+01 1.72 1.016986553e+01 1.016986553e+01 2.204240311e+01 2.204240311e+01 4.008994330e+00 4.008994330e+00 2.672857884e+01 2.672857884e+01 1.74 8.971799680e+00 8.971799680e+00 1.976932169e+01 1.976932169e+01 3.379000369e+00 3.379000369e+00 2.413574400e+01 2.413574400e+01 1.76 7.868342031e+00 7.868342031e+00 1.767313497e+01 1.767313497e+01 2.802549323e+00 2.802549323e+00 2.173792811e+01 2.173792811e+01 1.78 6.852885826e+00 6.852885826e+00 1.574133284e+01 1.574133284e+01 2.275703333e+00 2.275703333e+00 1.952176908e+01 1.952176908e+01 1.80 5.919274422e+00 5.919274422e+00 1.396224374e+01 1.396224374e+01 1.794791604e+00 1.794791604e+00 1.747477352e+01 1.747477352e+01 1.82 5.061761306e+00 5.061761306e+00 1.232498073e+01 1.232498073e+01 1.356394325e+00 1.356394325e+00 1.558526638e+01 1.558526638e+01 1.84 4.274976526e+00 4.274976526e+00 1.081939078e+01 1.081939078e+01 9.573275232e-01 9.573275232e-01 1.384236101e+01 1.384236101e+01 1.86 3.553902991e+00 3.553902991e+00 9.436007283e+00 9.436007283e+00 5.946287824e-01 5.946287824e-01 1.223588922e+01 1.223588922e+01 1.88 2.893855135e+00 2.893855135e+00 8.166005565e+00 8.166005565e+00 2.655443158e-01 2.655443158e-01 1.075634633e+01 1.075634633e+01 1.90 2.290482645e+00 2.290482645e+00 7.001161125e+00 7.001161125e+00 -3.246743751e-02 -3.246743751e-02 9.394881533e+00 9.394881533e+00 1.92 1.739747796e+00 1.739747796e+00 5.933810534e+00 5.933810534e+00 -3.017500063e-01 -3.017500063e-01 8.143255032e+00 8.143255032e+00 1.94 1.237874485e+00 1.237874485e+00 4.956814780e+00 4.956814780e+00 -5.444821358e-01 -5.444821358e-01 6.993758438e+00 6.993758438e+00 1.96 7.813308469e-01 7.813308469e-01 4.063524930e+00 4.063524930e+00 -7.626888315e-01 -7.626888315e-01 5.939180536e+00 5.939180536e+00 1.98 3.668146657e-01 3.668146657e-01 3.247749958e+00 3.247749958e+00 -9.582507047e-01 -9.582507047e-01 4.972777441e+00 4.972777441e+00 2.00 -8.760404967e-03 -8.760404967e-03 2.503726606e+00 2.503726606e+00 -1.132912930e+00 -1.132912930e+00 4.088244403e+00 4.088244403e+00 2.02 -3.482778538e-01 -3.482778538e-01 1.826091162e+00 1.826091162e+00 -1.288293820e+00 -1.288293820e+00 3.279689209e+00 3.279689209e+00 2.04 -6.544305972e-01 -6.544305972e-01 1.209853029e+00 1.209853029e+00 -1.425893021e+00 -1.425893021e+00 2.541607077e+00 2.541607077e+00 2.06 -9.297325747e-01 -9.297325747e-01 6.503699785e-01 6.503699785e-01 -1.547099326e+00 -1.547099326e+00 1.868856976e+00 1.868856976e+00 2.08 -1.176529690e+00 -1.176529690e+00 1.433249828e-01 1.433249828e-01 -1.653198110e+00 -1.653198110e+00 1.256639298e+00 1.256639298e+00 2.10 -1.397010131e+00 -1.397010131e+00 -3.152954702e-01 -3.152954702e-01 -1.745378370e+00 -1.745378370e+00 7.004695788e-01 7.004695788e-01 2.12 -1.593214105e+00 -1.593214105e+00 -7.292216716e-01 -7.292216716e-01 -1.824739380e+00 -1.824739380e+00 1.961367538e-01 1.961367538e-01 2.14 -1.767043013e+00 -1.767043013e+00 -1.101919681e+00 -1.101919681e+00 -1.892296958e+00 -1.892296958e+00 -2.602910563e-01 -2.602910563e-01 2.16 -1.920268088e+00 -1.920268088e+00 -1.436609081e+00 -1.436609081e+00 -1.948989322e+00 -1.948989322e+00 -6.724735993e-01 -6.724735993e-01 2.18 -2.054547892e+00 -2.054547892e+00 -1.736279671e+00 -1.736279671e+00 -1.995688804e+00 -1.995688804e+00 -1.043828589e+00 -1.043828589e+00 2.20 -2.171464098e+00 -2.171464098e+00 -2.003706860e+00 -2.003706860e+00 -2.033225694e+00 -2.033225694e+00 -1.377585752e+00 -1.377585752e+00 2.22 -2.272492201e+00 -2.272492201e+00 -2.241466357e+00 -2.241466357e+00 -2.062368614e+00 -2.062368614e+00 -1.676753675e+00 -1.676753675e+00 2.24 -2.358996932e+00 -2.358996932e+00 -2.451947686e+00 -2.451947686e+00 -2.083821308e+00 -2.083821308e+00 -1.944119208e+00 -1.944119208e+00 2.26 -2.432240030e+00 -2.432240030e+00 -2.637366905e+00 -2.637366905e+00 -2.098227601e+00 -2.098227601e+00 -2.182262967e+00 -2.182262967e+00 2.28 -2.493387484e+00 -2.493387484e+00 -2.799778482e+00 -2.799778482e+00 -2.106175959e+00 -2.106175959e+00 -2.393573786e+00 -2.393573786e+00 2.30 -2.543516291e+00 -2.543516291e+00 -2.941086392e+00 -2.941086392e+00 -2.108203696e+00 -2.108203696e+00 -2.580262198e+00 -2.580262198e+00 2.32 -2.583620763e+00 -2.583620763e+00 -3.063054489e+00 -3.063054489e+00 -2.104752885e+00 -2.104752885e+00 -2.744373017e+00 -2.744373017e+00 2.34 -2.614618406e+00 -2.614618406e+00 -3.167316185e+00 -3.167316185e+00 -2.095924160e+00 -2.095924160e+00 -2.887797066e+00 -2.887797066e+00 2.36 -2.637355411e+00 -2.637355411e+00 -3.255383504e+00 -3.255383504e+00 -2.082731991e+00 -2.082731991e+00 -3.012282113e+00 -3.012282113e+00 2.38 -2.652611769e+00 -2.652611769e+00 -3.328655525e+00 -3.328655525e+00 -2.065568202e+00 -2.065568202e+00 -3.119443075e+00 -3.119443075e+00 2.40 -2.661106035e+00 -2.661106035e+00 -3.388426270e+00 -3.388426270e+00 -2.044528127e+00 -2.044528127e+00 -3.210771513e+00 -3.210771513e+00 2.42 -2.663499778e+00 -2.663499778e+00 -3.435892067e+00 -3.435892067e+00 -2.019919441e+00 -2.019919441e+00 -3.287640805e+00 -3.287640805e+00 2.44 -2.660401721e+00 -2.660401721e+00 -3.472158421e+00 -3.472158421e+00 -1.992024357e+00 -1.992024357e+00 -3.351290582e+00 -3.351290582e+00 2.46 -2.652371598e+00 -2.652371598e+00 -3.498246426e+00 -3.498246426e+00 -1.961103890e+00 -1.961103890e+00 -3.402854711e+00 -3.402854711e+00 2.48 -2.639923745e+00 -2.639923745e+00 -3.515098743e+00 -3.515098743e+00 -1.927402644e+00 -1.927402644e+00 -3.443382973e+00 -3.443382973e+00 2.50 -2.623530449e+00 -2.623530449e+00 -3.523585179e+00 -3.523585179e+00 -1.891154212e+00 -1.891154212e+00 -3.473846965e+00 -3.473846965e+00 2.52 -2.603624566e+00 -2.603624566e+00 -3.524507233e+00 -3.524507233e+00 -1.852586934e+00 -1.852586934e+00 -3.495144864e+00 -3.495144864e+00 2.54 -2.580581579e+00 -2.580581579e+00 -3.518575156e+00 -3.518575156e+00 -1.811916784e+00 -1.811916784e+00 -3.508078702e+00 -3.508078702e+00 2.56 -2.554718448e+00 -2.554718448e+00 -3.506408136e+00 -3.506408136e+00 -1.769352532e+00 -1.769352532e+00 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