# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CoMn # 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 1.111704145e+02 1.111704145e+02 nan nan 0.74 nan nan nan nan 1.040598294e+02 1.040598294e+02 nan nan 0.76 nan nan nan nan 9.736563992e+01 9.736563992e+01 nan nan 0.78 nan nan nan nan 9.106437768e+01 9.106437768e+01 nan nan 0.80 nan nan nan nan 8.513391377e+01 8.513391377e+01 nan nan 0.82 nan nan nan nan 7.955337601e+01 7.955337601e+01 nan nan 0.84 1.876394495e+02 1.876394495e+02 nan nan 7.430307086e+01 7.430307086e+01 nan nan 0.86 1.761740046e+02 1.761740046e+02 nan nan 6.936441001e+01 6.936441001e+01 nan nan 0.88 1.653463185e+02 1.653463185e+02 nan nan 6.471984144e+01 6.471984144e+01 nan nan 0.90 1.551227370e+02 1.551227370e+02 nan nan 6.035278504e+01 6.035278504e+01 nan nan 0.92 1.454713234e+02 1.454713234e+02 2.615393026e+02 2.615393026e+02 5.624757258e+01 5.624757258e+01 nan nan 0.94 1.363617734e+02 1.363617734e+02 2.460189503e+02 2.460189503e+02 5.238939202e+01 5.238939202e+01 2.492997207e+02 2.492997207e+02 0.96 1.277653332e+02 1.277653332e+02 2.313270280e+02 2.313270280e+02 4.876423583e+01 4.876423583e+01 2.349207980e+02 2.349207980e+02 0.98 1.196547226e+02 1.196547226e+02 2.174227130e+02 2.174227130e+02 4.535885333e+01 4.535885333e+01 2.212830246e+02 2.212830246e+02 1.00 1.120040612e+02 1.120040612e+02 2.042670422e+02 2.042670422e+02 4.216070673e+01 4.216070673e+01 2.083514296e+02 2.083514296e+02 1.02 1.047887983e+02 1.047887983e+02 1.918228356e+02 1.918228356e+02 3.915793058e+01 3.915793058e+01 1.960925449e+02 1.960925449e+02 1.04 9.798564611e+01 9.798564611e+01 1.800546219e+02 1.800546219e+02 3.633929462e+01 3.633929462e+01 1.844743489e+02 1.844743489e+02 1.06 9.157251671e+01 9.157251671e+01 1.689285675e+02 1.689285675e+02 3.369416945e+01 3.369416945e+01 1.734662118e+02 1.734662118e+02 1.08 8.552846155e+01 8.552846155e+01 1.584124077e+02 1.584124077e+02 3.121249498e+01 3.121249498e+01 1.630388418e+02 1.630388418e+02 1.10 7.983361424e+01 7.983361424e+01 1.484753799e+02 1.484753799e+02 2.888475135e+01 2.888475135e+01 1.531642336e+02 1.531642336e+02 1.12 7.446913601e+01 7.446913601e+01 1.390881605e+02 1.390881605e+02 2.670193196e+01 2.670193196e+01 1.438156183e+02 1.438156183e+02 1.14 6.941716398e+01 6.941716398e+01 1.302228023e+02 1.302228023e+02 2.465551847e+01 2.465551847e+01 1.349674145e+02 1.349674145e+02 1.16 6.466076186e+01 6.466076186e+01 1.218526761e+02 1.218526761e+02 2.273745739e+01 2.273745739e+01 1.265951818e+02 1.265951818e+02 1.18 6.018387321e+01 6.018387321e+01 1.139524136e+02 1.139524136e+02 2.094013818e+01 2.094013818e+01 1.186755747e+02 1.186755747e+02 1.20 5.597127689e+01 5.597127689e+01 1.064978519e+02 1.064978519e+02 1.925637257e+01 1.925637257e+01 1.111862989e+02 1.111862989e+02 1.22 5.200854479e+01 5.200854479e+01 9.946598147e+01 9.946598147e+01 1.767937486e+01 1.767937486e+01 1.041060686e+02 1.041060686e+02 1.24 4.828200169e+01 4.828200169e+01 9.283489513e+01 9.283489513e+01 1.620274322e+01 1.620274322e+01 9.741456531e+01 9.741456531e+01 1.26 4.477868702e+01 4.477868702e+01 8.658373940e+01 8.658373940e+01 1.482044164e+01 1.482044164e+01 9.109239838e+01 9.109239838e+01 1.28 4.148631860e+01 4.148631860e+01 8.069266770e+01 8.069266770e+01 1.352678257e+01 1.352678257e+01 8.512106641e+01 8.512106641e+01 1.30 3.839325813e+01 3.839325813e+01 7.514279545e+01 7.514279545e+01 1.231641016e+01 1.231641016e+01 7.948292036e+01 7.948292036e+01 1.32 3.548847847e+01 3.548847847e+01 6.991615693e+01 6.991615693e+01 1.118428393e+01 1.118428393e+01 7.416112788e+01 7.416112788e+01 1.34 3.276153244e+01 3.276153244e+01 6.499566387e+01 6.499566387e+01 1.012566295e+01 1.012566295e+01 6.913963892e+01 6.913963892e+01 1.36 3.020252334e+01 3.020252334e+01 6.036506579e+01 6.036506579e+01 9.136090447e+00 9.136090447e+00 6.440315262e+01 6.440315262e+01 1.38 2.780207675e+01 2.780207675e+01 5.600891191e+01 5.600891191e+01 8.211378833e+00 8.211378833e+00 5.993708537e+01 5.993708537e+01 1.40 2.555131392e+01 2.555131392e+01 5.191251459e+01 5.191251459e+01 7.347595160e+00 7.347595160e+00 5.572754013e+01 5.572754013e+01 1.42 2.344182636e+01 2.344182636e+01 4.806191444e+01 4.806191444e+01 6.541047009e+00 6.541047009e+00 5.176127683e+01 5.176127683e+01 1.44 2.146565178e+01 2.146565178e+01 4.444384670e+01 4.444384670e+01 5.788268841e+00 5.788268841e+00 4.802568395e+01 4.802568395e+01 1.46 1.961525120e+01 1.961525120e+01 4.104570916e+01 4.104570916e+01 5.086008802e+00 5.086008802e+00 4.450875115e+01 4.450875115e+01 1.48 1.788348721e+01 1.788348721e+01 3.785553138e+01 3.785553138e+01 4.431216029e+00 4.431216029e+00 4.119904299e+01 4.119904299e+01 1.50 1.626360338e+01 1.626360338e+01 3.486194526e+01 3.486194526e+01 3.821028454e+00 3.821028454e+00 3.808567363e+01 3.808567363e+01 1.52 1.474920458e+01 1.474920458e+01 3.205415679e+01 3.205415679e+01 3.252761134e+00 3.252761134e+00 3.515828258e+01 3.515828258e+01 1.54 1.333423843e+01 1.333423843e+01 2.942191915e+01 2.942191915e+01 2.723895114e+00 2.723895114e+00 3.240701134e+01 3.240701134e+01 1.56 1.201297760e+01 1.201297760e+01 2.695550681e+01 2.695550681e+01 2.232066836e+00 2.232066836e+00 2.982248105e+01 2.982248105e+01 1.58 1.078000300e+01 1.078000300e+01 2.464569089e+01 2.464569089e+01 1.775058098e+00 1.775058098e+00 2.739577095e+01 2.739577095e+01 1.60 9.630187870e+00 9.630187870e+00 2.248371552e+01 2.248371552e+01 1.350786559e+00 1.350786559e+00 2.511839779e+01 2.511839779e+01 1.62 8.558682621e+00 8.558682621e+00 2.046127525e+01 2.046127525e+01 9.572967914e-01 9.572967914e-01 2.298229604e+01 2.298229604e+01 1.64 7.560900477e+00 7.560900477e+00 1.857049353e+01 1.857049353e+01 5.927518728e-01 5.927518728e-01 2.097979889e+01 2.097979889e+01 1.66 6.632503819e+00 6.632503819e+00 1.680390199e+01 1.680390199e+01 2.554254982e-01 2.554254982e-01 1.910362007e+01 1.910362007e+01 1.68 5.769391232e+00 5.769391232e+00 1.515442083e+01 1.515442083e+01 -5.630539330e-02 -5.630539330e-02 1.734683641e+01 1.734683641e+01 1.70 4.967685206e+00 4.967685206e+00 1.361533991e+01 1.361533991e+01 -3.439675013e-01 -3.439675013e-01 1.570287116e+01 1.570287116e+01 1.72 4.223720457e+00 4.223720457e+00 1.218030084e+01 1.218030084e+01 -6.089975751e-01 -6.089975751e-01 1.416547791e+01 1.416547791e+01 1.74 3.534032844e+00 3.534032844e+00 1.084327977e+01 1.084327977e+01 -8.527483737e-01 -8.527483737e-01 1.272872533e+01 1.272872533e+01 1.76 2.895348847e+00 2.895348847e+00 9.598571033e+00 9.598571033e+00 -1.076494201e+00 -1.076494201e+00 1.138698243e+01 1.138698243e+01 1.78 2.304575579e+00 2.304575579e+00 8.440771485e+00 8.440771485e+00 -1.281436035e+00 -1.281436035e+00 1.013490454e+01 1.013490454e+01 1.80 1.758791307e+00 1.758791307e+00 7.364765585e+00 7.364765585e+00 -1.468706284e+00 -1.468706284e+00 8.967419850e+00 8.967419850e+00 1.82 1.255236455e+00 1.255236455e+00 6.365711159e+00 6.365711159e+00 -1.639373184e+00 -1.639373184e+00 7.879716517e+00 7.879716517e+00 1.84 7.913050638e-01 7.913050638e-01 5.439025818e+00 5.439025818e+00 -1.794444870e+00 -1.794444870e+00 6.867230377e+00 6.867230377e+00 1.86 3.645367017e-01 3.645367017e-01 4.580374001e+00 4.580374001e+00 -1.934873139e+00 -1.934873139e+00 5.925633150e+00 5.925633150e+00 1.88 -2.739124922e-02 -2.739124922e-02 3.785654625e+00 3.785654625e+00 -2.061556931e+00 -2.061556931e+00 5.050821186e+00 5.050821186e+00 1.90 -3.866708713e-01 -3.866708713e-01 3.050989317e+00 3.050989317e+00 -2.175345549e+00 -2.175345549e+00 4.238904695e+00 4.238904695e+00 1.92 -7.153706382e-01 -7.153706382e-01 2.372711182e+00 2.372711182e+00 -2.277042327e+00 -2.277042327e+00 3.486197456e+00 3.486197456e+00 1.94 -1.015441984e+00 -1.015441984e+00 1.747354116e+00 1.747354116e+00 -2.367420788e+00 -2.367420788e+00 2.789206987e+00 2.789206987e+00 1.96 -1.288725533e+00 -1.288725533e+00 1.171642614e+00 1.171642614e+00 -2.447175291e+00 -2.447175291e+00 2.144625145e+00 2.144625145e+00 1.98 -1.536957015e+00 -1.536957015e+00 6.424820652e-01 6.424820652e-01 -2.516982974e+00 -2.516982974e+00 1.549319153e+00 1.549319153e+00 2.00 -1.761772866e+00 -1.761772866e+00 1.569495057e-01 1.569495057e-01 -2.577494279e+00 -2.577494279e+00 1.000323032e+00 1.000323032e+00 2.02 -1.964715555e+00 -1.964715555e+00 -2.877151809e-01 -2.877151810e-01 -2.629316130e+00 -2.629316130e+00 4.948294180e-01 4.948294180e-01 2.04 -2.147238623e+00 -2.147238623e+00 -6.941176473e-01 -6.941176473e-01 -2.673022625e+00 -2.673022625e+00 3.018174838e-02 3.018174838e-02 2.06 -2.310711471e+00 -2.310711471e+00 -1.064717059e+00 -1.064717059e+00 -2.709156807e+00 -2.709156807e+00 -3.961331927e-01 -3.961331927e-01 2.08 -2.456423897e+00 -2.456423897e+00 -1.401833688e+00 -1.401833688e+00 -2.738232323e+00 -2.738232323e+00 -7.864923886e-01 -7.864923886e-01 2.10 -2.585590397e+00 -2.585590397e+00 -1.707656136e+00 -1.707656136e+00 -2.760734971e+00 -2.760734971e+00 -1.143143378e+00 -1.143143378e+00 2.12 -2.699354247e+00 -2.699354247e+00 -1.984248213e+00 -1.984248213e+00 -2.777124150e+00 -2.777124150e+00 -1.468210726e+00 -1.468210726e+00 2.14 -2.798791370e+00 -2.798791370e+00 -2.233555469e+00 -2.233555469e+00 -2.787834222e+00 -2.787834222e+00 -1.763702206e+00 -1.763702206e+00 2.16 -2.884914005e+00 -2.884914005e+00 -2.457411418e+00 -2.457411418e+00 -2.793275789e+00 -2.793275789e+00 -2.031514678e+00 -2.031514678e+00 2.18 -2.958674180e+00 -2.958674180e+00 -2.657543450e+00 -2.657543450e+00 -2.793836894e+00 -2.793836894e+00 -2.273439708e+00 -2.273439708e+00 2.20 -3.020967014e+00 -3.020967014e+00 -2.835578450e+00 -2.835578450e+00 -2.789884157e+00 -2.789884157e+00 -2.491168916e+00 -2.491168916e+00 2.22 -3.072633832e+00 -3.072633832e+00 -2.993048144e+00 -2.993048144e+00 -2.781763846e+00 -2.781763846e+00 -2.686299072e+00 -2.686299072e+00 2.24 -3.114465132e+00 -3.114465132e+00 -3.131394178e+00 -3.131394178e+00 -2.769802883e+00 -2.769802883e+00 -2.860336957e+00 -2.860336957e+00 2.26 -3.147203388e+00 -3.147203388e+00 -3.251972941e+00 -3.251972941e+00 -2.754309805e+00 -2.754309805e+00 -3.014703985e+00 -3.014703985e+00 2.28 -3.171545708e+00 -3.171545708e+00 -3.356060153e+00 -3.356060153e+00 -2.735575670e+00 -2.735575670e+00 -3.150740620e+00 -3.150740620e+00 2.30 -3.188146351e+00 -3.188146351e+00 -3.444855216e+00 -3.444855216e+00 -2.713874990e+00 -2.713874990e+00 -3.269710562e+00 -3.269710562e+00 2.32 -3.197619116e+00 -3.197619116e+00 -3.519485353e+00 -3.519485353e+00 -2.690239074e+00 -2.690239074e+00 -3.372804753e+00 -3.372804753e+00 2.34 -3.200539603e+00 -3.200539603e+00 -3.581009532e+00 -3.581009532e+00 -2.670475710e+00 -2.670475710e+00 -3.461145172e+00 -3.461145172e+00 2.36 -3.197447350e+00 -3.197447350e+00 -3.630422198e+00 -3.630422198e+00 -2.644984865e+00 -2.644984865e+00 -3.535788466e+00 -3.535788466e+00 2.38 -3.188847861e+00 -3.188847861e+00 -3.668656808e+00 -3.668656808e+00 -2.613632758e+00 -2.613632758e+00 -3.597729385e+00 -3.597729385e+00 2.40 -3.175214533e+00 -3.175214533e+00 -3.696589190e+00 -3.696589190e+00 -2.580456362e+00 -2.580456362e+00 -3.647904070e+00 -3.647904070e+00 2.42 -3.156990464e+00 -3.156990464e+00 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