# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Co-Cr # implementation = 2024--Mendelev-M-I--Ni-Co-Cr--LAMMPS--ipr1 # composition = CoNi # 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 2024-11-27 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 1.082709274e+04 1.082709274e+04 nan nan 0.84 nan nan nan nan 9.754987011e+03 9.754987011e+03 nan nan 0.86 nan nan nan nan 8.783520469e+03 8.783520469e+03 nan nan 0.88 nan nan nan nan 7.901280635e+03 7.901280635e+03 nan nan 0.90 nan nan nan nan 7.098382428e+03 7.098382428e+03 nan nan 0.92 1.210644116e+04 1.210644116e+04 nan nan 6.366195072e+03 6.366195072e+03 nan nan 0.94 1.106089989e+04 1.106089989e+04 nan nan 5.697129153e+03 5.697129153e+03 nan nan 0.96 1.010329080e+04 1.010329080e+04 nan nan 5.084389436e+03 5.084389436e+03 nan nan 0.98 9.224671137e+03 9.224671137e+03 nan nan 4.522012423e+03 4.522012423e+03 nan nan 1.00 8.417166771e+03 8.417166771e+03 nan nan 4.004911735e+03 4.004911735e+03 nan nan 1.02 7.672989847e+03 7.672989847e+03 nan nan 3.528092114e+03 3.528092114e+03 nan nan 1.04 6.985454181e+03 6.985454181e+03 1.040453733e+04 1.040453733e+04 3.087312000e+03 3.087312000e+03 1.119099233e+04 1.119099233e+04 1.06 6.349383886e+03 6.349383886e+03 9.569054161e+03 9.569054161e+03 2.679404748e+03 2.679404748e+03 1.031185084e+04 1.031185084e+04 1.08 5.760140712e+03 5.760140712e+03 8.794772187e+03 8.794772187e+03 2.301523579e+03 2.301523579e+03 9.496747563e+03 9.496747563e+03 1.10 5.213671805e+03 5.213671805e+03 8.076455470e+03 8.076455470e+03 1.951079880e+03 1.951079880e+03 8.740235393e+03 8.740235393e+03 1.12 4.706339296e+03 4.706339296e+03 7.409391463e+03 7.409391463e+03 1.625739993e+03 1.625739993e+03 8.037421523e+03 8.037421523e+03 1.14 4.234863665e+03 4.234863665e+03 6.789354885e+03 6.789354885e+03 1.323401985e+03 1.323401985e+03 7.383882985e+03 7.383882985e+03 1.16 3.796285932e+03 3.796285932e+03 6.212517154e+03 6.212517154e+03 1.042162234e+03 1.042162234e+03 6.775625306e+03 6.775625306e+03 1.18 3.387913607e+03 3.387913607e+03 5.675364306e+03 5.675364306e+03 7.820142363e+02 7.820142363e+02 6.209022879e+03 6.209022879e+03 1.20 3.007291362e+03 3.007291362e+03 5.174668893e+03 5.174668893e+03 5.742452404e+02 5.742452404e+02 5.680774093e+03 5.680774093e+03 1.22 2.652203056e+03 2.652203056e+03 4.707530688e+03 4.707530688e+03 4.242623376e+02 4.242623376e+02 5.187857852e+03 5.187857852e+03 1.24 2.320635732e+03 2.320635732e+03 4.271320991e+03 4.271320991e+03 3.154859895e+02 3.154859895e+02 4.727520869e+03 4.727520869e+03 1.26 2.010752669e+03 2.010752669e+03 3.863635173e+03 3.863635173e+03 2.361976786e+02 2.361976786e+02 4.297241847e+03 4.297241847e+03 1.28 1.720877857e+03 1.720877857e+03 3.482261404e+03 3.482261404e+03 1.780851811e+02 1.780851811e+02 3.894695504e+03 3.894695504e+03 1.30 1.449469936e+03 1.449469936e+03 3.125168930e+03 3.125168930e+03 1.352357819e+02 1.352357819e+02 3.517737161e+03 3.517737161e+03 1.32 1.195091499e+03 1.195091499e+03 2.790506529e+03 2.790506529e+03 1.034373925e+02 1.034373925e+02 3.164398122e+03 3.164398122e+03 1.34 9.564269838e+02 9.564269838e+02 2.476583470e+03 2.476583470e+03 7.967916433e+01 7.967916433e+01 2.832890994e+03 2.832890994e+03 1.36 7.339013465e+02 7.339013465e+02 2.181852612e+03 2.181852612e+03 6.180049348e+01 6.180049348e+01 2.521591829e+03 2.521591829e+03 1.38 5.516799531e+02 5.516799531e+02 1.904898219e+03 1.904898219e+03 4.824495195e+01 4.824495195e+01 2.229018621e+03 2.229018621e+03 1.40 4.154161130e+02 4.154161130e+02 1.644416057e+03 1.644416057e+03 3.788391624e+01 3.788391624e+01 1.953813387e+03 1.953813387e+03 1.42 3.133254388e+02 3.133254388e+02 1.399195905e+03 1.399195905e+03 2.988928476e+01 2.988928476e+01 1.694729511e+03 1.694729511e+03 1.44 2.366916002e+02 2.366916002e+02 1.168122975e+03 1.168122975e+03 2.365221677e+01 2.365221677e+01 1.450622158e+03 1.450622158e+03 1.46 1.790517680e+02 1.790517680e+02 9.501914355e+02 9.501914355e+02 1.873305358e+01 1.873305358e+01 1.220435230e+03 1.220435230e+03 1.48 1.356044225e+02 1.356044225e+02 7.451991143e+02 7.451991143e+02 1.481583930e+01 1.481583930e+01 1.003196720e+03 1.003196720e+03 1.50 1.027843450e+02 1.027843450e+02 5.706983290e+02 5.706983290e+02 1.167235363e+01 1.167235363e+01 7.980185135e+02 7.980185135e+02 1.52 7.794026495e+01 7.794026495e+01 4.371560404e+02 4.371560404e+02 9.134616184e+00 9.134616184e+00 6.155615667e+02 6.155615667e+02 1.54 5.909544347e+01 5.909544347e+01 3.351051676e+02 3.351051676e+02 7.076743816e+00 7.076743816e+00 4.736552479e+02 4.736552479e+02 1.56 4.477253780e+01 4.477253780e+01 2.570485042e+02 2.570485042e+02 5.402315344e+00 5.402315344e+00 3.647308008e+02 3.647308008e+02 1.58 3.386431232e+01 3.386431232e+01 1.972966515e+02 1.972966515e+02 4.035361839e+00 4.035361839e+00 2.810237813e+02 2.810237813e+02 1.60 2.553668543e+01 2.553668543e+01 1.515157355e+02 1.515157355e+02 2.914014722e+00 2.914014722e+00 2.166249270e+02 2.166249270e+02 1.62 1.915683768e+01 1.915683768e+01 1.163982204e+02 1.163982204e+02 1.986327114e+00 1.986327114e+00 1.670294858e+02 1.670294858e+02 1.64 1.424849234e+01 1.424849234e+01 8.942414045e+01 8.942414045e+01 1.211335102e+00 1.211335102e+00 1.287983154e+02 1.287983154e+02 1.66 1.045846257e+01 1.045846257e+01 6.867673486e+01 6.867673486e+01 5.596157392e-01 5.596157392e-01 9.930445576e+01 9.930445576e+01 1.68 7.523990502e+00 7.523990502e+00 5.269476608e+01 5.269476608e+01 9.578812860e-03 9.578812859e-03 7.653858505e+01 7.653858505e+01 1.70 5.248842859e+00 5.248842859e+00 4.036852631e+01 4.036852631e+01 -4.551194625e-01 -4.551194625e-01 5.896066352e+01 5.896066352e+01 1.72 3.485369653e+00 3.485369653e+00 3.085202042e+01 3.085202042e+01 -8.469495555e-01 -8.469495555e-01 4.538806438e+01 4.538806438e+01 1.74 2.121642213e+00 2.121642213e+00 2.350019479e+01 2.350019479e+01 -1.174321693e+00 -1.174321693e+00 3.491088539e+01 3.491088539e+01 1.76 1.072061994e+00 1.072061994e+00 1.781950251e+01 1.781950251e+01 -1.443534152e+00 -1.443534152e+00 2.682740976e+01 2.682740976e+01 1.78 2.703982142e-01 2.703982142e-01 1.343126680e+01 1.343126680e+01 -1.660208642e+00 -1.660208642e+00 2.059135691e+01 2.059135691e+01 1.80 -3.351459717e-01 -3.351459717e-01 1.004518233e+01 1.004518233e+01 -1.829193914e+00 -1.829193914e+00 1.578051978e+01 1.578051978e+01 1.82 -8.071754850e-01 -8.071754850e-01 7.409338324e+00 7.409338324e+00 -1.969327384e+00 -1.969327384e+00 1.204152267e+01 1.204152267e+01 1.84 -1.197085418e+00 -1.197085418e+00 5.326430207e+00 5.326430207e+00 -2.097514076e+00 -2.097514076e+00 9.098283270e+00 9.098283270e+00 1.86 -1.526004155e+00 -1.526004155e+00 3.669098716e+00 3.669098716e+00 -2.215047817e+00 -2.215047817e+00 6.759897659e+00 6.759897659e+00 1.88 -1.809425585e+00 -1.809425585e+00 2.339413854e+00 2.339413854e+00 -2.323191581e+00 -2.323191581e+00 4.883468704e+00 4.883468704e+00 1.90 -2.058584116e+00 -2.058584116e+00 1.261562427e+00 1.261562427e+00 -2.423470076e+00 -2.423470076e+00 3.362800812e+00 3.362800812e+00 1.92 -2.281708824e+00 -2.281708824e+00 3.759752457e-01 3.759752457e-01 -2.518099783e+00 -2.518099783e+00 2.118729751e+00 2.118729751e+00 1.94 -2.484904076e+00 -2.484904076e+00 -3.637154399e-01 -3.637154399e-01 -2.609657844e+00 -2.609657844e+00 1.092045200e+00 1.092045200e+00 1.96 -2.672688414e+00 -2.672688414e+00 -9.904409594e-01 -9.904409594e-01 -2.698051801e+00 -2.698051801e+00 2.378110500e-01 2.378110500e-01 1.98 -2.848236560e+00 -2.848236560e+00 -1.527006464e+00 -1.527006464e+00 -2.776039525e+00 -2.776039525e+00 -4.784148011e-01 -4.784148011e-01 2.00 -3.012773647e+00 -3.012773647e+00 -1.989490918e+00 -1.989490918e+00 -2.840031831e+00 -2.840031831e+00 -1.083251835e+00 -1.083251835e+00 2.02 -3.165822382e+00 -3.165822382e+00 -2.389418711e+00 -2.389418711e+00 -2.896356926e+00 -2.896356926e+00 -1.597434174e+00 -1.597434174e+00 2.04 -3.306354672e+00 -3.306354672e+00 -2.735217162e+00 -2.735217162e+00 -2.950027881e+00 -2.950027881e+00 -2.037220615e+00 -2.037220615e+00 2.06 -3.433229578e+00 -3.433229578e+00 -3.033459032e+00 -3.033459032e+00 -3.001847080e+00 -3.001847080e+00 -2.415524325e+00 -2.415524325e+00 2.08 -3.545484102e+00 -3.545484102e+00 -3.289662347e+00 -3.289662347e+00 -3.050014059e+00 -3.050014059e+00 -2.742795883e+00 -2.742795883e+00 2.10 -3.642643137e+00 -3.642643137e+00 -3.508785550e+00 -3.508785550e+00 -3.092327517e+00 -3.092327517e+00 -3.027801512e+00 -3.027801512e+00 2.12 -3.725081522e+00 -3.725081522e+00 -3.695443160e+00 -3.695443160e+00 -3.127697296e+00 -3.127697296e+00 -3.277556935e+00 -3.277556935e+00 2.14 -3.794451014e+00 -3.794451014e+00 -3.854006107e+00 -3.854006107e+00 -3.156035874e+00 -3.156035874e+00 -3.496937576e+00 -3.496937576e+00 2.16 -3.854067774e+00 -3.854067774e+00 -3.988589840e+00 -3.988589840e+00 -3.177954020e+00 -3.177954020e+00 -3.689295222e+00 -3.689295222e+00 2.18 -3.907777721e+00 -3.907777721e+00 -4.102895743e+00 -4.102895743e+00 -3.194333818e+00 -3.194333818e+00 -3.857119461e+00 -3.857119461e+00 2.20 -3.957452161e+00 -3.957452161e+00 -4.200112651e+00 -4.200112651e+00 -3.206007868e+00 -3.206007868e+00 -4.002550208e+00 -4.002550208e+00 2.22 -4.003542965e+00 -4.003542965e+00 -4.282850146e+00 -4.282850146e+00 -3.213655979e+00 -3.213655979e+00 -4.127738441e+00 -4.127738441e+00 2.24 -4.044022695e+00 -4.044022695e+00 -4.353112169e+00 -4.353112169e+00 -3.217766451e+00 -3.217766451e+00 -4.235068437e+00 -4.235068437e+00 2.26 -4.072180962e+00 -4.072180962e+00 -4.412323491e+00 -4.412323491e+00 -3.218626459e+00 -3.218626459e+00 -4.326668993e+00 -4.326668993e+00 2.28 -4.085208468e+00 -4.085208468e+00 -4.461413784e+00 -4.461413784e+00 -3.216340350e+00 -3.216340350e+00 -4.404176417e+00 -4.404176417e+00 2.30 -4.087990149e+00 -4.087990149e+00 -4.500956548e+00 -4.500956548e+00 -3.210871556e+00 -3.210871556e+00 -4.468929384e+00 -4.468929384e+00 2.32 -4.085286011e+00 -4.085286011e+00 -4.531352825e+00 -4.531352825e+00 -3.202100507e+00 -3.202100507e+00 -4.522056795e+00 -4.522056795e+00 2.34 -4.079029424e+00 -4.079029424e+00 -4.553038369e+00 -4.553038369e+00 -3.189887719e+00 -3.189887719e+00 -4.564565547e+00 -4.564565547e+00 2.36 -4.069156474e+00 -4.069156474e+00 -4.566604882e+00 -4.566604882e+00 -3.174127905e+00 -3.174127905e+00 -4.597385274e+00 -4.597385274e+00 2.38 -4.054700564e+00 -4.054700564e+00 -4.572746376e+00 -4.572746376e+00 -3.154777702e+00 -3.154777702e+00 -4.621385262e+00 -4.621385262e+00 2.40 -4.035185242e+00 -4.035185242e+00 -4.572216858e+00 -4.572216858e+00 -3.131838712e+00 -3.131838712e+00 -4.637398951e+00 -4.637398951e+00 2.42 -4.010839343e+00 -4.010839343e+00 -4.565757593e+00 -4.565757593e+00 -3.105338318e+00 -3.105338318e+00 -4.646230363e+00 -4.646230363e+00 2.44 -3.982334108e+00 -3.982334108e+00 -4.551327450e+00 -4.551327450e+00 -3.075386453e+00 -3.075386453e+00 -4.648650789e+00 -4.648650789e+00 2.46 -3.950559982e+00 -3.950559982e+00 -4.524352931e+00 -4.524352931e+00 -3.042238420e+00 -3.042238420e+00 -4.645457958e+00 -4.645457958e+00 2.48 -3.916410641e+00 -3.916410641e+00 -4.485664642e+00 -4.485664642e+00 -3.006364838e+00 -3.006364838e+00 -4.635161113e+00 -4.635161113e+00 2.50 -3.880566392e+00 -3.880566392e+00 -4.441642613e+00 -4.441642613e+00 -2.968536482e+00 -2.968536482e+00 -4.613438667e+00 -4.613438667e+00 2.52 -3.843442596e+00 -3.843442596e+00 -4.398268583e+00 -4.398268583e+00 -2.929913100e+00 -2.929913100e+00 -4.579895005e+00 -4.579895005e+00 2.54 -3.805202950e+00 -3.805202950e+00 -4.359219994e+00 -4.359219994e+00 -2.891739503e+00 -2.891739503e+00 -4.539271941e+00 -4.539271941e+00 2.56 -3.765801030e+00 -3.765801030e+00 -4.325163880e+00 -4.325163880e+00 -2.854654571e+00 -2.854654571e+00 -4.495801725e+00 -4.495801725e+00 2.58 -3.725044832e+00 -3.725044832e+00 -4.294690401e+00 -4.294690401e+00 -2.818746984e+00 -2.818746984e+00 -4.451378597e+00 -4.451378597e+00 2.60 -3.682676740e+00 -3.682676740e+00 -4.265896480e+00 -4.265896480e+00 -2.783774416e+00 -2.783774416e+00 -4.406185185e+00 -4.406185185e+00 2.62 -3.638458692e+00 -3.638458692e+00 -4.237053893e+00 -4.237053893e+00 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