# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu # implementation = 2021--Deluigi-O-R--Fe-Ni-Cr-Co-Cu--LAMMPS--ipr1 # composition = CoCr # 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 -1.557636232e+02 -1.557636232e+02 nan nan 0.82 nan nan nan nan -1.579508538e+02 -1.579508538e+02 nan nan 0.84 nan nan nan nan -1.564949446e+02 -1.564949446e+02 nan nan 0.86 nan nan nan nan -1.525701799e+02 -1.525701799e+02 nan nan 0.88 nan nan nan nan -1.470134807e+02 -1.470134807e+02 nan nan 0.90 -2.064143893e+02 -2.064143893e+02 nan nan -1.406628160e+02 -1.406628160e+02 nan nan 0.92 -2.008563975e+02 -2.008563975e+02 nan nan -1.336594891e+02 -1.336594891e+02 nan nan 0.94 -1.936577370e+02 -1.936577370e+02 nan nan -1.254825054e+02 -1.254825054e+02 nan nan 0.96 -1.854233887e+02 -1.854233887e+02 nan nan -1.162746937e+02 -1.162746937e+02 nan nan 0.98 -1.774789812e+02 -1.774789812e+02 nan nan -1.068037411e+02 -1.068037411e+02 nan nan 1.00 -1.702508648e+02 -1.702508648e+02 nan nan -9.749628412e+01 -9.749628412e+01 nan nan 1.02 -1.635609016e+02 -1.635609016e+02 -1.953936872e+02 -1.953936872e+02 -8.849502205e+01 -8.849502205e+01 -2.029246832e+02 -2.029246832e+02 1.04 -1.573777938e+02 -1.573777938e+02 -1.893965798e+02 -1.893965798e+02 -7.987161940e+01 -7.987161940e+01 -1.963692666e+02 -1.963692666e+02 1.06 -1.517341904e+02 -1.517341904e+02 -1.835920259e+02 -1.835920259e+02 -7.176591557e+01 -7.176591557e+01 -1.898764698e+02 -1.898764698e+02 1.08 -1.461901606e+02 -1.461901606e+02 -1.782030917e+02 -1.782030917e+02 -6.438109266e+01 -6.438109266e+01 -1.832130209e+02 -1.832130209e+02 1.10 -1.404528294e+02 -1.404528294e+02 -1.729345372e+02 -1.729345372e+02 -5.772943474e+01 -5.772943474e+01 -1.763326307e+02 -1.763326307e+02 1.12 -1.348392676e+02 -1.348392676e+02 -1.673430735e+02 -1.673430735e+02 -5.167100385e+01 -5.167100385e+01 -1.695101893e+02 -1.695101893e+02 1.14 -1.296506550e+02 -1.296506550e+02 -1.613834917e+02 -1.613834917e+02 -4.627067645e+01 -4.627067645e+01 -1.631505607e+02 -1.631505607e+02 1.16 -1.247832370e+02 -1.247832370e+02 -1.551875831e+02 -1.551875831e+02 -4.169311104e+01 -4.169311104e+01 -1.575026328e+02 -1.575026328e+02 1.18 -1.199026699e+02 -1.199026699e+02 -1.491269568e+02 -1.491269568e+02 -3.803072633e+01 -3.803072633e+01 -1.525797654e+02 -1.525797654e+02 1.20 -1.147105596e+02 -1.147105596e+02 -1.436978107e+02 -1.436978107e+02 -3.525588708e+01 -3.525588708e+01 -1.482047786e+02 -1.482047786e+02 1.22 -1.091406970e+02 -1.091406970e+02 -1.390262405e+02 -1.390262405e+02 -3.320672525e+01 -3.320672525e+01 -1.441913174e+02 -1.441913174e+02 1.24 -1.033151000e+02 -1.033151000e+02 -1.348652131e+02 -1.348652131e+02 -3.154690331e+01 -3.154690331e+01 -1.404408015e+02 -1.404408015e+02 1.26 -9.733120242e+01 -9.733120242e+01 -1.310022352e+02 -1.310022352e+02 -2.995742394e+01 -2.995742394e+01 -1.368282470e+02 -1.368282470e+02 1.28 -9.116147943e+01 -9.116147943e+01 -1.274202883e+02 -1.274202883e+02 -2.832853489e+01 -2.832853489e+01 -1.331949814e+02 -1.331949814e+02 1.30 -8.478388063e+01 -8.478388063e+01 -1.240134602e+02 -1.240134602e+02 -2.668437681e+01 -2.668437681e+01 -1.293950434e+02 -1.293950434e+02 1.32 -7.822907851e+01 -7.822907851e+01 -1.205724505e+02 -1.205724505e+02 -2.506034581e+01 -2.506034581e+01 -1.254096047e+02 -1.254096047e+02 1.34 -7.157857615e+01 -7.157857615e+01 -1.169281258e+02 -1.169281258e+02 -2.339948305e+01 -2.339948305e+01 -1.213076815e+02 -1.213076815e+02 1.36 -6.505818812e+01 -6.505818812e+01 -1.131282344e+02 -1.131282344e+02 -2.164346506e+01 -2.164346506e+01 -1.171280768e+02 -1.171280768e+02 1.38 -5.894784094e+01 -5.894784094e+01 -1.093334676e+02 -1.093334676e+02 -1.982193309e+01 -1.982193309e+01 -1.129135773e+02 -1.129135773e+02 1.40 -5.346687562e+01 -5.346687562e+01 -1.055779865e+02 -1.055779865e+02 -1.799870503e+01 -1.799870503e+01 -1.087501656e+02 -1.087501656e+02 1.42 -4.869081462e+01 -4.869081462e+01 -1.017040428e+02 -1.017040428e+02 -1.617321647e+01 -1.617321647e+01 -1.046843688e+02 -1.046843688e+02 1.44 -4.453092634e+01 -4.453092634e+01 -9.754350005e+01 -9.754350005e+01 -1.429920608e+01 -1.429920608e+01 -1.006618140e+02 -1.006618140e+02 1.46 -4.075603477e+01 -4.075603477e+01 -9.301470111e+01 -9.301470111e+01 -1.229585079e+01 -1.229585079e+01 -9.654651591e+01 -9.654651591e+01 1.48 -3.718784079e+01 -3.718784079e+01 -8.813932129e+01 -8.813932129e+01 -1.008218045e+01 -1.008218045e+01 -9.224260018e+01 -9.224260018e+01 1.50 -3.378378416e+01 -3.378378416e+01 -8.300941740e+01 -8.300941740e+01 -7.781273832e+00 -7.781273832e+00 -8.773227698e+01 -8.773227698e+01 1.52 -3.056918165e+01 -3.056918165e+01 -7.772931801e+01 -7.772931801e+01 -5.569503217e+00 -5.569503217e+00 -8.304133876e+01 -8.304133876e+01 1.54 -2.756164175e+01 -2.756164175e+01 -7.236278984e+01 -7.236278984e+01 -3.744014474e+00 -3.744014474e+00 -7.819172160e+01 -7.819172160e+01 1.56 -2.475914838e+01 -2.475914838e+01 -6.689110984e+01 -6.689110984e+01 -2.372291208e+00 -2.372291208e+00 -7.319617088e+01 -7.319617088e+01 1.58 -2.215183971e+01 -2.215183971e+01 -6.123498263e+01 -6.123498263e+01 -1.381391295e+00 -1.381391295e+00 -6.808544800e+01 -6.808544800e+01 1.60 -1.973426636e+01 -1.973426636e+01 -5.534028264e+01 -5.534028264e+01 -6.984492453e-01 -6.984492453e-01 -6.289400400e+01 -6.289400400e+01 1.62 -1.746775741e+01 -1.746775741e+01 -4.926874007e+01 -4.926874007e+01 -2.674330054e-01 -2.674330054e-01 -5.763159017e+01 -5.763159017e+01 1.64 -1.529845152e+01 -1.529845152e+01 -4.319948484e+01 -4.319948484e+01 -3.266720032e-02 -3.266720033e-02 -5.229869267e+01 -5.229869267e+01 1.66 -1.319066735e+01 -1.319066735e+01 -3.732801221e+01 -3.732801221e+01 7.302466668e-02 7.302466668e-02 -4.692042265e+01 -4.692042265e+01 1.68 -1.116574163e+01 -1.116574163e+01 -3.176349739e+01 -3.176349739e+01 1.204567758e-01 1.204567758e-01 -4.156066797e+01 -4.156066797e+01 1.70 -9.321357039e+00 -9.321357039e+00 -2.652886944e+01 -2.652886944e+01 1.701168245e-01 1.701168245e-01 -3.630055510e+01 -3.630055510e+01 1.72 -7.741448241e+00 -7.741448241e+00 -2.164183276e+01 -2.164183276e+01 2.189979312e-01 2.189979312e-01 -3.120115753e+01 -3.120115753e+01 1.74 -6.409298145e+00 -6.409298145e+00 -1.713108627e+01 -1.713108627e+01 1.758193094e-01 1.758193094e-01 -2.629459641e+01 -2.629459641e+01 1.76 -5.301623214e+00 -5.301623214e+00 -1.301142311e+01 -1.301142311e+01 4.352693432e-02 4.352693432e-02 -2.159447347e+01 -2.159447347e+01 1.78 -4.398222929e+00 -4.398222929e+00 -9.256131828e+00 -9.256131828e+00 -1.251831076e-01 -1.251831076e-01 -1.711790057e+01 -1.711790057e+01 1.80 -3.669178696e+00 -3.669178696e+00 -6.189366993e+00 -6.189366993e+00 -2.883029023e-01 -2.883029023e-01 -1.290294583e+01 -1.290294583e+01 1.82 -3.085268088e+00 -3.085268088e+00 -4.020546281e+00 -4.020546281e+00 -4.262008553e-01 -4.262008553e-01 -9.020015961e+00 -9.020015961e+00 1.84 -2.627932718e+00 -2.627932718e+00 -2.534871209e+00 -2.534871209e+00 -5.421738477e-01 -5.421738477e-01 -5.906305765e+00 -5.906305765e+00 1.86 -2.284102063e+00 -2.284102063e+00 -1.573882574e+00 -1.573882574e+00 -6.412011787e-01 -6.412011787e-01 -3.751679465e+00 -3.751679465e+00 1.88 -2.039256625e+00 -2.039256625e+00 -1.007704685e+00 -1.007704685e+00 -7.287210243e-01 -7.287210243e-01 -2.318567185e+00 -2.318567185e+00 1.90 -1.875478036e+00 -1.875478036e+00 -7.255473006e-01 -7.255473006e-01 -8.101203266e-01 -8.101203266e-01 -1.411280732e+00 -1.411280732e+00 1.92 -1.774470031e+00 -1.774470031e+00 -6.377068888e-01 -6.377068888e-01 -8.897648571e-01 -8.897648571e-01 -8.832964526e-01 -8.832964526e-01 1.94 -1.719802780e+00 -1.719802780e+00 -6.809883092e-01 -6.809883092e-01 -9.706387751e-01 -9.706387751e-01 -6.238643268e-01 -6.238643268e-01 1.96 -1.696043273e+00 -1.696043273e+00 -8.133163866e-01 -8.133163866e-01 -1.053820720e+00 -1.053820720e+00 -5.499739885e-01 -5.499739885e-01 1.98 -1.686966709e+00 -1.686966709e+00 -1.004271133e+00 -1.004271133e+00 -1.139528982e+00 -1.139528982e+00 -6.014594740e-01 -6.014594740e-01 2.00 -1.692777809e+00 -1.692777809e+00 -1.232776857e+00 -1.232776857e+00 -1.228297076e+00 -1.228297076e+00 -7.381157336e-01 -7.381157336e-01 2.02 -1.739448000e+00 -1.739448000e+00 -1.483985894e+00 -1.483985894e+00 -1.320570927e+00 -1.320570927e+00 -9.337039391e-01 -9.337039391e-01 2.04 -1.847322300e+00 -1.847322300e+00 -1.745888418e+00 -1.745888418e+00 -1.415650736e+00 -1.415650736e+00 -1.168608142e+00 -1.168608142e+00 2.06 -2.009603927e+00 -2.009603927e+00 -2.009917924e+00 -2.009917924e+00 -1.512837188e+00 -1.512837188e+00 -1.428409356e+00 -1.428409356e+00 2.08 -2.203205223e+00 -2.203205223e+00 -2.270127803e+00 -2.270127803e+00 -1.611185057e+00 -1.611185057e+00 -1.700926067e+00 -1.700926067e+00 2.10 -2.406213797e+00 -2.406213797e+00 -2.521477194e+00 -2.521477194e+00 -1.709205226e+00 -1.709205226e+00 -1.975014029e+00 -1.975014029e+00 2.12 -2.601681811e+00 -2.601681811e+00 -2.759784964e+00 -2.759784964e+00 -1.805500830e+00 -1.805500830e+00 -2.240265735e+00 -2.240265735e+00 2.14 -2.780937664e+00 -2.780937664e+00 -2.981763151e+00 -2.981763151e+00 -1.898752819e+00 -1.898752819e+00 -2.488661880e+00 -2.488661880e+00 2.16 -2.941734999e+00 -2.941734999e+00 -3.184667286e+00 -3.184667286e+00 -1.987522783e+00 -1.987522783e+00 -2.719183907e+00 -2.719183907e+00 2.18 -3.084586264e+00 -3.084586264e+00 -3.365717295e+00 -3.365717295e+00 -2.070014637e+00 -2.070014637e+00 -2.933821713e+00 -2.933821713e+00 2.20 -3.209394885e+00 -3.209394885e+00 -3.521322425e+00 -3.521322425e+00 -2.143978322e+00 -2.143978322e+00 -3.133134992e+00 -3.133134992e+00 2.22 -3.315910232e+00 -3.315910232e+00 -3.650545951e+00 -3.650545951e+00 -2.207815648e+00 -2.207815648e+00 -3.317126355e+00 -3.317126355e+00 2.24 -3.404870626e+00 -3.404870626e+00 -3.756330125e+00 -3.756330125e+00 -2.261652087e+00 -2.261652087e+00 -3.486182488e+00 -3.486182488e+00 2.26 -3.476257628e+00 -3.476257628e+00 -3.842670475e+00 -3.842670475e+00 -2.305922170e+00 -2.305922170e+00 -3.639344569e+00 -3.639344569e+00 2.28 -3.529975277e+00 -3.529975277e+00 -3.913675611e+00 -3.913675611e+00 -2.341291062e+00 -2.341291062e+00 -3.775107063e+00 -3.775107063e+00 2.30 -3.566336287e+00 -3.566336287e+00 -3.972480260e+00 -3.972480260e+00 -2.368660092e+00 -2.368660092e+00 -3.892823627e+00 -3.892823627e+00 2.32 -3.586061423e+00 -3.586061423e+00 -4.021284398e+00 -4.021284398e+00 -2.389041154e+00 -2.389041154e+00 -3.992909775e+00 -3.992909775e+00 2.34 -3.590530420e+00 -3.590530420e+00 -4.062275412e+00 -4.062275412e+00 -2.403270129e+00 -2.403270129e+00 -4.076624417e+00 -4.076624417e+00 2.36 -3.581902331e+00 -3.581902331e+00 -4.097421135e+00 -4.097421135e+00 -2.411982561e+00 -2.411982561e+00 -4.145550925e+00 -4.145550925e+00 2.38 -3.562881165e+00 -3.562881165e+00 -4.128201421e+00 -4.128201421e+00 -2.415644763e+00 -2.415644763e+00 -4.201035600e+00 -4.201035600e+00 2.40 -3.536036282e+00 -3.536036282e+00 -4.155055256e+00 -4.155055256e+00 -2.414560389e+00 -2.414560389e+00 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