# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSSiS # 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 2.587936749e+02 2.587936749e+02 nan nan 0.80 nan nan nan nan 2.387312139e+02 2.387312139e+02 nan nan 0.82 nan nan nan nan 2.204679421e+02 2.204679421e+02 nan nan 0.84 nan nan nan nan 2.038146828e+02 2.038146828e+02 nan nan 0.86 nan nan nan nan 1.886053136e+02 1.886053136e+02 nan nan 0.88 nan nan nan nan 1.746935598e+02 1.746935598e+02 nan nan 0.90 3.179225248e+02 3.179225248e+02 nan nan 1.619295574e+02 1.619295574e+02 nan nan 0.92 2.958434867e+02 2.958434867e+02 nan nan 1.495741281e+02 1.495741281e+02 nan nan 0.94 2.742930653e+02 2.742930653e+02 nan nan 1.374894273e+02 1.374894273e+02 nan nan 0.96 2.535787737e+02 2.535787737e+02 nan nan 1.258800245e+02 1.258800245e+02 nan nan 0.98 2.338984603e+02 2.338984603e+02 3.632350120e+02 3.632350120e+02 1.148768026e+02 1.148768026e+02 nan nan 1.00 2.153692580e+02 2.153692580e+02 3.371614183e+02 3.371614183e+02 1.045567474e+02 1.045567474e+02 6.329866855e+02 6.329866855e+02 1.02 1.980482570e+02 1.980482570e+02 3.127718149e+02 3.127718149e+02 9.495703396e+01 9.495703396e+01 5.899690826e+02 5.899690826e+02 1.04 1.819485897e+02 1.819485897e+02 2.900268621e+02 2.900268621e+02 8.608592119e+01 8.608592119e+01 5.501050178e+02 5.501050178e+02 1.06 1.670518776e+02 1.670518776e+02 2.688660511e+02 2.688660511e+02 7.793112774e+01 7.793112774e+01 5.131600227e+02 5.131600227e+02 1.08 1.533178067e+02 1.533178067e+02 2.492151813e+02 2.492151813e+02 7.046622737e+01 7.046622737e+01 4.789090860e+02 4.789090860e+02 1.10 1.406914516e+02 1.406914516e+02 2.309919409e+02 2.309919409e+02 6.365549906e+01 6.365549906e+01 4.471398500e+02 4.471398500e+02 1.12 1.291088202e+02 1.291088202e+02 2.141100164e+02 2.141100164e+02 5.745756148e+01 5.745756148e+01 4.176543877e+02 4.176543877e+02 1.14 1.185010081e+02 1.185010081e+02 1.984820789e+02 1.984820789e+02 5.182806051e+01 5.182806051e+01 3.902699973e+02 3.902699973e+02 1.16 1.087972666e+02 1.087972666e+02 1.840219139e+02 1.840219139e+02 4.672161797e+01 4.672161797e+01 3.648193440e+02 3.648193440e+02 1.18 9.992722440e+01 9.992722440e+01 1.706458960e+02 1.706458960e+02 4.209320211e+01 4.209320211e+01 3.411502091e+02 3.411502091e+02 1.20 9.182245572e+01 9.182245572e+01 1.582739725e+02 1.582739725e+02 3.789904446e+01 3.789904446e+01 3.191250841e+02 3.191250841e+02 1.22 8.441754522e+01 8.441754522e+01 1.468302768e+02 1.468302768e+02 3.409719032e+01 3.409719032e+01 2.986208665e+02 2.986208665e+02 1.24 7.765077035e+01 7.765077035e+01 1.362434681e+02 1.362434681e+02 3.064773716e+01 3.064773716e+01 2.795290745e+02 2.795290745e+02 1.26 7.146449475e+01 7.146449475e+01 1.264468709e+02 1.264468709e+02 2.751276584e+01 2.751276584e+01 2.617575401e+02 2.617575401e+02 1.28 6.580534609e+01 6.580534609e+01 1.173784695e+02 1.173784695e+02 2.465588354e+01 2.465588354e+01 2.452367148e+02 2.452367148e+02 1.30 6.062423797e+01 6.062423797e+01 1.089808023e+02 1.089808023e+02 2.204108260e+01 2.204108260e+01 2.299460821e+02 2.299460821e+02 1.32 5.587627873e+01 5.587627873e+01 1.012007863e+02 1.012007863e+02 1.962991683e+01 1.962991683e+01 2.162046384e+02 2.162046384e+02 1.34 5.152060307e+01 5.152060307e+01 9.398949816e+01 9.398949816e+01 1.737285021e+01 1.737285021e+01 2.030965669e+02 2.030965669e+02 1.36 4.752015355e+01 4.752015355e+01 8.730192938e+01 8.730192938e+01 1.516509057e+01 1.516509057e+01 1.892739800e+02 1.892739800e+02 1.38 4.384143062e+01 4.384143062e+01 8.109672851e+01 8.109672851e+01 1.217677493e+01 1.217677493e+01 1.763590836e+02 1.763590836e+02 1.40 4.045422789e+01 4.045422789e+01 7.533594109e+01 7.533594109e+01 1.109582750e+01 1.109582750e+01 1.643006977e+02 1.643006977e+02 1.42 3.733136323e+01 3.733136323e+01 6.998475390e+01 6.998475390e+01 1.017419254e+01 1.017419254e+01 1.530398234e+02 1.530398234e+02 1.44 3.444841312e+01 3.444841312e+01 6.501124744e+01 6.501124744e+01 9.327408566e+00 9.327408566e+00 1.425214435e+02 1.425214435e+02 1.46 3.178345720e+01 3.178345720e+01 6.038616122e+01 6.038616122e+01 8.540755066e+00 8.540755066e+00 1.326949892e+02 1.326949892e+02 1.48 2.931683567e+01 2.931683567e+01 5.608267253e+01 5.608267253e+01 7.807484020e+00 7.807484020e+00 1.235138666e+02 1.235138666e+02 1.50 2.703092223e+01 2.703092223e+01 5.207618986e+01 5.207618986e+01 7.122791941e+00 7.122791941e+00 1.149349790e+02 1.149349790e+02 1.52 2.490991425e+01 2.490991425e+01 4.834416206e+01 4.834416206e+01 6.482628521e+00 6.482628521e+00 1.069183413e+02 1.069183413e+02 1.54 2.293963990e+01 2.293963990e+01 4.486590191e+01 4.486590191e+01 5.883388808e+00 5.883388808e+00 9.942677155e+01 9.942677155e+01 1.56 2.110738267e+01 2.110738267e+01 4.162242444e+01 4.162242444e+01 5.321816423e+00 5.321816423e+00 9.242564058e+01 9.242564058e+01 1.58 1.940172267e+01 1.940172267e+01 3.859629927e+01 3.859629927e+01 4.794962631e+00 4.794962631e+00 8.588266305e+01 8.588266305e+01 1.60 1.781239354e+01 1.781239354e+01 3.577151548e+01 3.577151548e+01 4.300159718e+00 4.300159718e+00 7.976771823e+01 7.976771823e+01 1.62 1.633015250e+01 1.633015250e+01 3.313335893e+01 3.313335893e+01 3.834997780e+00 3.834997780e+00 7.405269360e+01 7.405269360e+01 1.64 1.494666107e+01 1.494666107e+01 3.066830068e+01 3.066830068e+01 3.397302129e+00 3.397302129e+00 6.871134581e+01 6.871134581e+01 1.66 1.365438245e+01 1.365438245e+01 2.836389543e+01 2.836389543e+01 2.985111048e+00 2.985111048e+00 6.371917515e+01 6.371917515e+01 1.68 1.244649225e+01 1.244649225e+01 2.620868962e+01 2.620868962e+01 2.596654520e+00 2.596654520e+00 5.905331121e+01 5.905331121e+01 1.70 1.131679971e+01 1.131679971e+01 2.419213783e+01 2.419213783e+01 2.230334145e+00 2.230334145e+00 5.469240739e+01 5.469240739e+01 1.72 1.025967839e+01 1.025967839e+01 2.230452692e+01 2.230452692e+01 1.884704602e+00 1.884704602e+00 5.061654348e+01 5.061654348e+01 1.74 9.270005350e+00 9.270005350e+00 2.053690722e+01 2.053690722e+01 1.558456873e+00 1.558456873e+00 4.680713533e+01 4.680713533e+01 1.76 8.343107587e+00 8.343107587e+00 1.888102991e+01 1.888102991e+01 1.250403126e+00 1.250403126e+00 4.324685044e+01 4.324685044e+01 1.78 7.474715116e+00 7.474715116e+00 1.732929014e+01 1.732929014e+01 9.594633143e-01 9.594633143e-01 3.991952898e+01 3.991952898e+01 1.80 6.660919760e+00 6.660919760e+00 1.587467523e+01 1.587467523e+01 6.846533926e-01 6.846533926e-01 3.681010965e+01 3.681010965e+01 1.82 5.898138908e+00 5.898138908e+00 1.451071745e+01 1.451071745e+01 4.250749414e-01 4.250749414e-01 3.390455824e+01 3.390455824e+01 1.84 5.183083693e+00 5.183083693e+00 1.323145100e+01 1.323145100e+01 1.799061530e-01 1.799061530e-01 3.118978104e+01 3.118978104e+01 1.86 4.512730977e+00 4.512730977e+00 1.203137262e+01 1.203137262e+01 -5.160601261e-02 -5.160601261e-02 2.865354104e+01 2.865354104e+01 1.88 3.884298616e+00 3.884298616e+00 1.090540565e+01 1.090540565e+01 -2.701526625e-01 -2.701526625e-01 2.628440037e+01 2.628440037e+01 1.90 3.295223635e+00 3.295223635e+00 9.848867017e+00 9.848867017e+00 -4.763688773e-01 -4.763688773e-01 2.407166948e+01 2.407166948e+01 1.92 2.743142877e+00 2.743142877e+00 8.857437013e+00 8.857437013e+00 -6.708388597e-01 -6.708388597e-01 2.200536008e+01 2.200536008e+01 1.94 2.225875797e+00 2.225875797e+00 7.927131497e+00 7.927131497e+00 -8.541004250e-01 -8.541004250e-01 2.007614147e+01 2.007614147e+01 1.96 1.741409144e+00 1.741409144e+00 7.054276208e+00 7.054276208e+00 -1.026648912e+00 -1.026648912e+00 1.827529972e+01 1.827529972e+01 1.98 1.287883240e+00 1.287883240e+00 6.235479726e+00 6.235479726e+00 -1.188940638e+00 -1.188940638e+00 1.659469962e+01 1.659469962e+01 2.00 8.635796491e-01 8.635796491e-01 5.467605486e+00 5.467605486e+00 -1.341395953e+00 -1.341395953e+00 1.502674897e+01 1.502674897e+01 2.02 4.669100737e-01 4.669100737e-01 4.747750887e+00 4.747750887e+00 -1.484401955e+00 -1.484401955e+00 1.356436504e+01 1.356436504e+01 2.04 9.640626478e-02 9.640626478e-02 4.073228037e+00 4.073228037e+00 -1.618315610e+00 -1.618315610e+00 1.220094170e+01 1.220094170e+01 2.06 -2.492896158e-01 -2.492896158e-01 3.441537458e+00 3.441537458e+00 -1.743470953e+00 -1.743470953e+00 1.093030981e+01 1.093030981e+01 2.08 -5.714456029e-01 -5.714456029e-01 2.850344710e+00 2.850344710e+00 -1.860185314e+00 -1.860185314e+00 9.746700771e+00 9.746700771e+00 2.10 -8.712677359e-01 -8.712677359e-01 2.297445849e+00 2.297445849e+00 -1.968771582e+00 -1.968771582e+00 8.644699366e+00 8.644699366e+00 2.12 -1.149907077e+00 -1.149907077e+00 1.780754368e+00 1.780754368e+00 -2.069540133e+00 -2.069540133e+00 7.619218483e+00 7.619218483e+00 2.14 -1.408462069e+00 -1.408462069e+00 1.298294606e+00 1.298294606e+00 -2.162797899e+00 -2.162797899e+00 6.665481305e+00 6.665481305e+00 2.16 -1.647980792e+00 -1.647980792e+00 8.481955723e-01 8.481955723e-01 -2.248847570e+00 -2.248847570e+00 5.779003358e+00 5.779003358e+00 2.18 -1.869463119e+00 -1.869463119e+00 4.286851450e-01 4.286851450e-01 -2.327986905e+00 -2.327986905e+00 4.955575140e+00 4.955575140e+00 2.20 -2.073862793e+00 -2.073862793e+00 3.808462466e-02 3.808462466e-02 -2.400508172e+00 -2.400508172e+00 4.191244417e+00 4.191244417e+00 2.22 -2.262089408e+00 -2.262089408e+00 -3.251963880e-01 -3.251963880e-01 -2.466697659e+00 -2.466697659e+00 3.482298057e+00 3.482298057e+00 2.24 -2.435010315e+00 -2.435010315e+00 -6.626648037e-01 -6.626648037e-01 -2.526835278e+00 -2.526835278e+00 2.825247278e+00 2.825247278e+00 2.26 -2.593452451e+00 -2.593452451e+00 -9.757485770e-01 -9.757485770e-01 -2.581194246e+00 -2.581194246e+00 2.216814292e+00 2.216814292e+00 2.28 -2.738204084e+00 -2.738204084e+00 -1.265800968e+00 -1.265800968e+00 -2.630040827e+00 -2.630040827e+00 1.653919747e+00 1.653919747e+00 2.30 -2.870016495e+00 -2.870016495e+00 -1.534104556e+00 -1.534104556e+00 -2.673634135e+00 -2.673634135e+00 1.133670921e+00 1.133670921e+00 2.32 -2.989605584e+00 -2.989605584e+00 -1.781875021e+00 -1.781875021e+00 -2.712225982e+00 -2.712225982e+00 6.533506049e-01 6.533506049e-01 2.34 -3.097653412e+00 -3.097653412e+00 -2.010264705e+00 -2.010264705e+00 -2.746060781e+00 -2.746060781e+00 2.104066525e-01 2.104066525e-01 2.36 -3.194809677e+00 -3.194809677e+00 -2.220365972e+00 -2.220365972e+00 -2.775375479e+00 -2.775375479e+00 -1.975578635e-01 -1.975578635e-01 2.38 -3.281693135e+00 -3.281693135e+00 -2.413214375e+00 -2.413214375e+00 -2.800399531e+00 -2.800399531e+00 -5.727939123e-01 -5.727939123e-01 2.40 -3.358892949e+00 -3.358892949e+00 -2.589791644e+00 -2.589791644e+00 -2.821354903e+00 -2.821354903e+00 -9.174152183e-01 -9.174152183e-01 2.42 -3.426969998e+00 -3.426969998e+00 -2.751028508e+00 -2.751028508e+00 -2.838456098e+00 -2.838456098e+00 -1.233406464e+00 -1.233406464e+00 2.44 -3.486458115e+00 -3.486458115e+00 -2.897807354e+00 -2.897807354e+00 -2.851910215e+00 -2.851910215e+00 -1.522631013e+00 -1.522631013e+00 2.46 -3.537865288e+00 -3.537865288e+00 -3.030964747e+00 -3.030964747e+00 -2.861917016e+00 -2.861917016e+00 -1.786838174e+00 -1.786838174e+00 2.48 -3.581674796e+00 -3.581674796e+00 -3.151293805e+00 -3.151293805e+00 -2.868669021e+00 -2.868669021e+00 -2.027670040e+00 -2.027670040e+00 2.50 -3.618346313e+00 -3.618346313e+00 -3.259542762e+00 -3.259542762e+00 -2.872351611e+00 -2.872351611e+00 -2.246667929e+00 -2.246667929e+00 2.52 -3.648316952e+00 -3.648316952e+00 -3.356407182e+00 -3.356407182e+00 -2.873143151e+00 -2.873143151e+00 -2.445278431e+00 -2.445278431e+00 2.54 -3.672002273e+00 -3.672002273e+00 -3.442545188e+00 -3.442545188e+00 -2.871215115e+00 -2.871215115e+00 -2.624859117e+00 -2.624859117e+00 2.56 -3.689797245e+00 -3.689797245e+00 -3.518583094e+00 -3.518583094e+00 -2.866732228e+00 -2.866732228e+00 -2.786683896e+00 -2.786683896e+00 2.58 -3.702077169e+00 -3.702077169e+00 -3.585116811e+00 -3.585116811e+00 -2.859852615e+00 -2.859852615e+00 -2.931948061e+00 -2.931948061e+00 2.60 -3.709198561e+00 -3.709198561e+00 -3.642713191e+00 -3.642713191e+00 -2.850727946e+00 -2.850727946e+00 -3.061773037e+00 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