# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--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 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 nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 2.355918726e+05 2.355918726e+05 nan nan 0.90 nan nan nan nan 1.798266205e+05 1.798266205e+05 nan nan 0.92 nan nan nan nan 1.380701201e+05 1.380701201e+05 nan nan 0.94 nan nan nan nan 1.066067449e+05 1.066067449e+05 nan nan 0.96 nan nan nan nan 8.275666560e+04 8.275666560e+04 nan nan 0.98 nan nan nan nan 6.457359112e+04 6.457359112e+04 nan nan 1.00 7.772871387e+04 7.772871387e+04 nan nan 5.063451168e+04 5.063451168e+04 nan nan 1.02 6.123495911e+04 6.123495911e+04 nan nan 3.989232859e+04 3.989232859e+04 nan nan 1.04 4.845984248e+04 4.845984248e+04 nan nan 3.157180337e+04 3.157180337e+04 nan nan 1.06 3.851674516e+04 3.851674516e+04 nan nan 2.509558024e+04 2.509558024e+04 nan nan 1.08 3.074161215e+04 3.074161215e+04 nan nan 2.003123032e+04 2.003123032e+04 nan nan 1.10 2.463436607e+04 2.463436607e+04 nan nan 1.605310222e+04 1.605310222e+04 nan nan 1.12 1.981643329e+04 1.981643329e+04 2.913779241e+04 2.913779241e+04 1.291466665e+04 1.291466665e+04 3.423259736e+04 3.423259736e+04 1.14 1.599977115e+04 1.599977115e+04 2.352610769e+04 2.352610769e+04 1.042834669e+04 1.042834669e+04 2.764227601e+04 2.764227601e+04 1.16 1.296414828e+04 1.296414828e+04 1.906276673e+04 1.906276673e+04 8.450721943e+03 8.450721943e+03 2.240030704e+04 2.240030704e+04 1.18 1.054038692e+04 1.054038692e+04 1.549903511e+04 1.549903511e+04 6.871617943e+03 6.871617943e+03 1.821466248e+04 1.821466248e+04 1.20 8.597938057e+03 8.597938057e+03 1.264297190e+04 1.264297190e+04 5.606015130e+03 5.606015130e+03 1.485999018e+04 1.485999018e+04 1.22 7.035620735e+03 7.035620735e+03 1.034581366e+04 1.034581366e+04 4.588018298e+03 4.588018298e+03 1.216162761e+04 1.216162761e+04 1.24 5.774683087e+03 5.774683087e+03 8.491772976e+03 8.491772976e+03 3.766338232e+03 3.766338232e+03 9.983626819e+03 9.983626819e+03 1.26 4.753578471e+03 4.753578471e+03 6.990360411e+03 6.990360411e+03 3.100890487e+03 3.100890487e+03 8.219739580e+03 8.219739580e+03 1.28 3.924016991e+03 3.924016991e+03 5.770577124e+03 5.770577124e+03 2.560223881e+03 2.560223881e+03 6.786600236e+03 6.786600236e+03 1.30 3.247965565e+03 3.247965565e+03 4.776502191e+03 4.776502191e+03 2.119566073e+03 2.119566073e+03 5.618546848e+03 5.618546848e+03 1.32 2.695357595e+03 2.695357595e+03 3.963928247e+03 3.963928247e+03 1.759332965e+03 1.759332965e+03 4.663669911e+03 4.663669911e+03 1.34 2.242338275e+03 2.242338275e+03 3.297782722e+03 3.297782722e+03 1.463986843e+03 1.463986843e+03 3.880784674e+03 3.880784674e+03 1.36 1.869915680e+03 1.869915680e+03 2.750142630e+03 2.750142630e+03 1.221157118e+03 1.221157118e+03 3.237101036e+03 3.237101036e+03 1.38 1.562918594e+03 1.562918594e+03 2.298702683e+03 2.298702683e+03 1.020961293e+03 1.020961293e+03 2.706424763e+03 2.706424763e+03 1.40 1.309188639e+03 1.309188639e+03 1.925587305e+03 1.925587305e+03 8.554788380e+02 8.554788380e+02 2.267762689e+03 2.267762689e+03 1.42 1.098951669e+03 1.098951669e+03 1.616425006e+03 1.616425006e+03 7.183417992e+02 7.183417992e+02 1.904236934e+03 1.904236934e+03 1.44 9.243258291e+02 9.243258291e+02 1.359625795e+03 1.359625795e+03 6.044147547e+02 6.044147547e+02 1.602236461e+03 1.602236461e+03 1.46 7.789363340e+02 7.789363340e+02 1.145815573e+03 1.145815573e+03 5.095440542e+02 5.095440542e+02 1.350751950e+03 1.350751950e+03 1.48 6.576119782e+02 6.576119782e+02 9.673907528e+02 9.673907528e+02 4.303604736e+02 4.303604736e+02 1.140852696e+03 1.140852696e+03 1.50 5.561462872e+02 5.561462872e+02 8.181668605e+02 8.181668605e+02 3.641235998e+02 3.641235998e+02 9.652736182e+02 9.652736182e+02 1.52 4.711082361e+02 4.711082361e+02 6.930995219e+02 6.930995219e+02 3.085981542e+02 3.085981542e+02 8.180884806e+02 8.180884806e+02 1.54 3.996920124e+02 3.996920124e+02 5.880634164e+02 5.880634164e+02 2.619561082e+02 2.619561082e+02 6.944505798e+02 6.944505798e+02 1.56 3.395971137e+02 3.395971137e+02 4.996760574e+02 4.996760574e+02 2.226983665e+02 2.226983665e+02 5.903858603e+02 5.903858603e+02 1.58 2.889327761e+02 2.889327761e+02 4.251569872e+02 4.251569872e+02 1.895923636e+02 1.895923636e+02 5.026274749e+02 5.026274749e+02 1.60 2.461410190e+02 2.461410190e+02 3.622154393e+02 3.622154393e+02 1.616225141e+02 1.616225141e+02 4.284833144e+02 4.284833144e+02 1.62 2.099351516e+02 2.099351516e+02 3.089594056e+02 3.089594056e+02 1.379500591e+02 1.379500591e+02 3.657295746e+02 3.657295746e+02 1.64 1.792496379e+02 1.792496379e+02 2.638221111e+02 2.638221111e+02 1.178804065e+02 1.178804065e+02 3.125252100e+02 3.125252100e+02 1.66 1.532003726e+02 1.532003726e+02 2.255034955e+02 2.255034955e+02 1.008371574e+02 1.008371574e+02 2.673426891e+02 2.673426891e+02 1.68 1.310522752e+02 1.310522752e+02 1.929225558e+02 1.929225558e+02 8.634096108e+01 8.634096108e+01 2.289116528e+02 2.289116528e+02 1.70 1.121928417e+02 1.121928417e+02 1.651785600e+02 1.651785600e+02 7.399231629e+01 7.399231629e+01 1.961733460e+02 1.961733460e+02 1.72 9.611072873e+01 9.611072873e+01 1.415195509e+02 1.415195509e+02 6.345764444e+01 6.345764444e+01 1.682437223e+02 1.682437223e+02 1.74 8.237829050e+01 8.237829050e+01 1.213166151e+02 1.213166151e+02 5.445790662e+01 5.445790662e+01 1.443832095e+02 1.443832095e+02 1.76 7.063730805e+01 7.063730805e+01 1.040426109e+02 1.040426109e+02 4.675927970e+01 4.675927970e+01 1.239719851e+02 1.239719851e+02 1.78 6.058710314e+01 6.058710314e+01 8.925466618e+01 8.925466618e+01 4.016534747e+01 4.016534747e+01 1.064895497e+02 1.064895497e+02 1.80 5.197446676e+01 5.197446676e+01 7.658015227e+01 7.658015227e+01 3.451085352e+01 3.451085352e+01 9.149781278e+01 9.149781278e+01 1.82 4.458586222e+01 4.458586222e+01 6.570508294e+01 6.570508294e+01 2.965656037e+01 2.965656037e+01 7.862743722e+01 7.862743722e+01 1.84 3.824105037e+01 3.824105037e+01 5.636432372e+01 5.636432372e+01 2.548482105e+01 2.548482105e+01 6.756655444e+01 6.756655444e+01 1.86 3.278755402e+01 3.278755402e+01 4.833367626e+01 4.833367626e+01 2.189609532e+01 2.189609532e+01 5.805138124e+01 5.805138124e+01 1.88 2.809608718e+01 2.809608718e+01 4.142333143e+01 4.142333143e+01 1.880607243e+01 1.880607243e+01 4.985839390e+01 4.985839390e+01 1.90 2.405694659e+01 2.405694659e+01 3.547238234e+01 3.547238234e+01 1.614322823e+01 1.614322823e+01 4.279779890e+01 4.279779890e+01 1.92 2.057691857e+01 2.057691857e+01 3.034425671e+01 3.034425671e+01 1.384681030e+01 1.384681030e+01 3.670833905e+01 3.670833905e+01 1.94 1.757664809e+01 1.757664809e+01 2.592272311e+01 2.592272311e+01 1.186515805e+01 1.186515805e+01 3.145279600e+01 3.145279600e+01 1.96 1.498850124e+01 1.498850124e+01 2.210855764e+01 2.210855764e+01 1.015419389e+01 1.015419389e+01 2.691423752e+01 2.691423752e+01 1.98 1.275479440e+01 1.275479440e+01 1.881684740e+01 1.881684740e+01 8.676179344e+00 8.676179344e+00 2.299281515e+01 2.299281515e+01 2.00 1.082628603e+01 1.082628603e+01 1.597499568e+01 1.597499568e+01 7.398845389e+00 7.398845389e+00 1.960318769e+01 1.960318769e+01 2.02 9.160798812e+00 9.160798812e+00 1.352090065e+01 1.352090065e+01 6.294577755e+00 6.294577755e+00 1.667226300e+01 1.667226300e+01 2.04 7.722126601e+00 7.722126601e+00 1.140138409e+01 1.140138409e+01 5.339707755e+00 5.339707755e+00 1.413737263e+01 1.413737263e+01 2.06 6.479236677e+00 6.479236677e+00 9.570759800e+00 9.570759800e+00 4.513862995e+00 4.513862995e+00 1.194470860e+01 1.194470860e+01 2.08 5.405522244e+00 5.405522244e+00 7.989792191e+00 7.989792191e+00 3.799533300e+00 3.799533300e+00 1.004800689e+01 1.004800689e+01 2.10 4.478159001e+00 4.478159001e+00 6.624752553e+00 6.624752553e+00 3.181662331e+00 3.181662331e+00 8.407480653e+00 8.407480653e+00 2.12 3.677460385e+00 3.677460385e+00 5.446598792e+00 5.446598792e+00 2.647282953e+00 2.647282953e+00 6.988907214e+00 6.988907214e+00 2.14 2.986463135e+00 2.986463135e+00 4.430305613e+00 4.430305613e+00 2.185220918e+00 2.185220918e+00 5.762816331e+00 5.762816331e+00 2.16 2.390574692e+00 2.390574692e+00 3.554297734e+00 3.554297734e+00 1.785844251e+00 1.785844251e+00 4.703716025e+00 4.703716025e+00 2.18 1.877230693e+00 1.877230693e+00 2.799969486e+00 2.799969486e+00 1.440850966e+00 1.440850966e+00 3.789499715e+00 3.789499715e+00 2.20 1.435617724e+00 1.435617724e+00 2.151277276e+00 2.151277276e+00 1.143089079e+00 1.143089079e+00 3.001045105e+00 3.001045105e+00 2.22 1.056400139e+00 1.056400139e+00 1.594353253e+00 1.594353253e+00 8.863837661e-01 8.863837661e-01 2.321800215e+00 2.321800215e+00 2.24 7.313902037e-01 7.313902037e-01 1.117073105e+00 1.117073105e+00 6.653387893e-01 6.653387893e-01 1.737401777e+00 1.737401777e+00 2.26 4.534608695e-01 4.534608695e-01 7.089005281e-01 7.089005281e-01 4.752766600e-01 4.752766600e-01 1.235411098e+00 1.235411098e+00 2.28 2.164311682e-01 2.164311682e-01 3.607050633e-01 3.607050633e-01 3.121595304e-01 3.121595304e-01 8.050443006e-01 8.050443006e-01 2.30 1.493932577e-02 1.493932577e-02 6.457015898e-02 6.457015898e-02 1.725007176e-01 1.725007176e-01 4.369099014e-01 4.369099014e-01 2.32 -1.556607260e-01 -1.556607260e-01 -1.863648414e-01 -1.863648414e-01 5.329512484e-02 5.329512484e-02 1.228283990e-01 1.228283990e-01 2.34 -2.993677874e-01 -2.993677874e-01 -3.980402536e-01 -3.980402536e-01 -4.804067051e-02 -4.804067051e-02 -1.443073059e-01 -1.443073059e-01 2.36 -4.196661538e-01 -4.196661538e-01 -5.756467722e-01 -5.756467722e-01 -1.337744045e-01 -1.337744045e-01 -3.706683436e-01 -3.706683436e-01 2.38 -5.196315460e-01 -5.196315460e-01 -7.237722137e-01 -7.237722137e-01 -2.059494512e-01 -2.059494512e-01 -5.616072932e-01 -5.616072932e-01 2.40 -6.019563646e-01 -6.019563646e-01 -8.464204119e-01 -8.464204119e-01 -2.663562608e-01 -2.663562608e-01 -7.217550779e-01 -7.217550779e-01 2.42 -6.689967616e-01 -6.689967616e-01 -9.470782372e-01 -9.470782372e-01 -3.165587387e-01 -3.165587387e-01 -8.551022552e-01 -8.551022552e-01 2.44 -7.228160785e-01 -7.228160785e-01 -1.028779145e+00 -1.028779145e+00 -3.579229899e-01 -3.579229899e-01 -9.651074779e-01 -9.651074779e-01 2.46 -7.652221511e-01 -7.652221511e-01 -1.094157708e+00 -1.094157708e+00 -3.916420605e-01 -3.916420605e-01 -1.054809715e+00 -1.054809715e+00 2.48 -7.977993436e-01 -7.977993436e-01 -1.145496407e+00 -1.145496407e+00 -4.187572371e-01 -4.187572371e-01 -1.126871300e+00 -1.126871300e+00 2.50 -8.219360514e-01 -8.219360514e-01 -1.184765759e+00 -1.184765759e+00 -4.401763865e-01 -4.401763865e-01 -1.183644855e+00 -1.183644855e+00 2.52 -8.388483022e-01 -8.388483022e-01 -1.213658718e+00 -1.213658718e+00 -4.566897479e-01 -4.566897479e-01 -1.227172504e+00 -1.227172504e+00 2.54 -8.495999942e-01 -8.495999942e-01 -1.233620127e+00 -1.233620127e+00 -4.689835278e-01 -4.689835278e-01 -1.259229663e+00 -1.259229663e+00 2.56 -8.551202334e-01 -8.551202334e-01 -1.245872045e+00 -1.245872045e+00 -4.776515998e-01 -4.776515998e-01 -1.281404512e+00 -1.281404512e+00 2.58 -8.562181405e-01 -8.562181405e-01 -1.251467151e+00 -1.251467151e+00 -4.832055665e-01 -4.832055665e-01 -1.295100750e+00 -1.295100750e+00 2.60 -8.535927472e-01 -8.535927472e-01 -1.251353952e+00 -1.251353952e+00 -4.860834064e-01 -4.860834064e-01 -1.301541186e+00 -1.301541186e+00 2.62 -8.478418887e-01 -8.478418887e-01 -1.246338833e+00 -1.246338833e+00 -4.866568952e-01 -4.866568952e-01 -1.301785890e+00 -1.301785890e+00 2.64 -8.394769102e-01 -8.394769102e-01 -1.237110473e+00 -1.237110473e+00 -4.852437834e-01 -4.852437834e-01 -1.296757454e+00 -1.296757454e+00 2.66 -8.289310185e-01 -8.289310185e-01 -1.224315614e+00 -1.224315614e+00 -4.821444287e-01 -4.821444287e-01 -1.287257227e+00 -1.287257227e+00 2.68 -8.165657300e-01 -8.165657300e-01 -1.208538413e+00 -1.208538413e+00 -4.776307805e-01 -4.776307805e-01 -1.273983618e+00 -1.273983618e+00 2.70 -8.026765949e-01 -8.026765949e-01 -1.190287189e+00 -1.190287189e+00 -4.719391368e-01 -4.719391368e-01 -1.257562747e+00 -1.257562747e+00 2.72 -7.875303184e-01 -7.875303184e-01 -1.169989021e+00 -1.169989021e+00 -4.652669123e-01 -4.652669123e-01 -1.238545705e+00 -1.238545705e+00 2.74 -7.714032006e-01 -7.714032006e-01 -1.148001818e+00 -1.148001818e+00 -4.577781969e-01 -4.577781969e-01 -1.217411676e+00 -1.217411676e+00 2.76 -7.545401255e-01 -7.545401255e-01 -1.124636632e+00 -1.124636632e+00 -4.496144991e-01 -4.496144991e-01 -1.194575489e+00 -1.194575489e+00 2.78 -7.371523728e-01 -7.371523728e-01 -1.100163923e+00 -1.100163923e+00 -4.408975087e-01 -4.408975087e-01 -1.170394111e+00 -1.170394111e+00 2.80 -7.194205607e-01 -7.194205607e-01 -1.074818432e+00 -1.074818432e+00 -4.317312093e-01 -4.317312093e-01 -1.145172223e+00 -1.145172223e+00 2.82 -7.014971252e-01 -7.014971252e-01 -1.048803371e+00 -1.048803371e+00 -4.222036856e-01 -4.222036856e-01 -1.119166981e+00 -1.119166981e+00 2.84 -6.835083938e-01 -6.835083938e-01 -1.022294021e+00 -1.022294021e+00 -4.123886647e-01 -4.123886647e-01 -1.092592080e+00 -1.092592080e+00 2.86 -6.655563050e-01 -6.655563050e-01 -9.954408040e-01 -9.954408040e-01 -4.023468278e-01 -4.023468278e-01 -1.065623302e+00 -1.065623302e+00 2.88 -6.477198183e-01 -6.477198183e-01 -9.683764967e-01 -9.683764967e-01 -3.921315080e-01 -3.921315080e-01 -1.038419228e+00 -1.038419228e+00 2.90 -6.300560522e-01 -6.300560522e-01 -9.412286107e-01 -9.412286107e-01 -3.817997840e-01 -3.817997840e-01 -1.011133354e+00 -1.011133354e+00 2.92 -6.126011852e-01 -6.126011852e-01 -9.141122667e-01 -9.141122667e-01 -3.714042563e-01 -3.714042563e-01 -9.839011321e-01 -9.839011321e-01 2.94 -5.953711484e-01 -5.953711484e-01 -8.871297190e-01 -8.871297190e-01 -3.609916451e-01 -3.609916451e-01 -9.568268253e-01 -9.568268253e-01 2.96 -5.783630264e-01 -5.783630264e-01 -8.603718540e-01 -8.603718540e-01 -3.506035110e-01 -3.506035110e-01 -9.299952274e-01 -9.299952274e-01 2.98 -5.615868287e-01 -5.615868287e-01 -8.339194513e-01 -8.339194513e-01 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