# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Hf # implementation = 2022--Fereidonnejad-R--Al-Hf--LAMMPS--ipr1 # composition = AlHf # 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 2022-10-04 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 1.040967517e+02 1.040967517e+02 nan nan 0.80 nan nan nan nan 9.899566084e+01 9.899566084e+01 nan nan 0.82 nan nan nan nan 9.411511827e+01 9.411511827e+01 nan nan 0.84 nan nan nan nan 8.944626805e+01 8.944626805e+01 nan nan 0.86 nan nan nan nan 8.498058653e+01 8.498058653e+01 nan nan 0.88 nan nan nan nan 8.070987089e+01 8.070987089e+01 nan nan 0.90 1.345162758e+02 1.345162758e+02 nan nan 7.662622800e+01 7.662622800e+01 nan nan 0.92 1.279033428e+02 1.279033428e+02 nan nan 7.272206375e+01 7.272206375e+01 nan nan 0.94 1.215788448e+02 1.215788448e+02 nan nan 6.899007247e+01 6.899007247e+01 nan nan 0.96 1.155309326e+02 1.155309326e+02 nan nan 6.542322689e+01 6.542322689e+01 nan nan 0.98 1.097482250e+02 1.097482250e+02 1.906345602e+02 1.906345602e+02 6.201476833e+01 6.201476833e+01 nan nan 1.00 1.042197906e+02 1.042197906e+02 1.819034961e+02 1.819034961e+02 5.875819718e+01 5.875819718e+01 1.984687905e+02 1.984687905e+02 1.02 9.893513053e+01 9.893513053e+01 1.735295428e+02 1.735295428e+02 5.564726370e+01 5.564726370e+01 1.887049939e+02 1.887049939e+02 1.04 9.388416188e+01 9.388416188e+01 1.654988891e+02 1.654988891e+02 5.267595912e+01 5.267595912e+01 1.793995406e+02 1.793995406e+02 1.06 8.905720150e+01 8.905720150e+01 1.577982407e+02 1.577982407e+02 4.983850700e+01 4.983850700e+01 1.705308633e+02 1.705308633e+02 1.08 8.444495073e+01 8.444495073e+01 1.504148015e+02 1.504148015e+02 4.712935493e+01 4.712935493e+01 1.620783284e+02 1.620783284e+02 1.10 8.003848046e+01 8.003848046e+01 1.433362547e+02 1.433362547e+02 4.454316640e+01 4.454316640e+01 1.540222178e+02 1.540222178e+02 1.12 7.582921698e+01 7.582921698e+01 1.365507460e+02 1.365507460e+02 4.207481299e+01 4.207481299e+01 1.463437078e+02 1.463437078e+02 1.14 7.180892820e+01 7.180892820e+01 1.300468659e+02 1.300468659e+02 3.971936688e+01 3.971936688e+01 1.390248437e+02 1.390248437e+02 1.16 6.796971046e+01 6.796971046e+01 1.238136339e+02 1.238136339e+02 3.747209344e+01 3.747209344e+01 1.320485123e+02 1.320485123e+02 1.18 6.430397590e+01 6.430397590e+01 1.178404827e+02 1.178404827e+02 3.532844423e+01 3.532844423e+01 1.253984121e+02 1.253984121e+02 1.20 6.080444020e+01 6.080444020e+01 1.121172428e+02 1.121172428e+02 3.328405016e+01 3.328405016e+01 1.190590233e+02 1.190590233e+02 1.22 5.746411086e+01 5.746411086e+01 1.066341278e+02 1.066341278e+02 3.133471485e+01 3.133471485e+01 1.130155760e+02 1.130155760e+02 1.24 5.427627593e+01 5.427627593e+01 1.013817206e+02 1.013817206e+02 2.947640829e+01 2.947640829e+01 1.072540188e+02 1.072540188e+02 1.26 5.123449310e+01 5.123449310e+01 9.635095982e+01 9.635095982e+01 2.770526064e+01 2.770526064e+01 1.017609874e+02 1.017609874e+02 1.28 4.833257930e+01 4.833257930e+01 9.153312629e+01 9.153312629e+01 2.601755629e+01 2.601755629e+01 9.652377328e+01 9.652377328e+01 1.30 4.556460061e+01 4.556460061e+01 8.691983081e+01 8.691983081e+01 2.440972812e+01 2.440972812e+01 9.153029332e+01 9.153029332e+01 1.32 4.292486260e+01 4.292486260e+01 8.250300184e+01 8.250300184e+01 2.287835187e+01 2.287835187e+01 8.676906002e+01 8.676906002e+01 1.34 4.040790100e+01 4.040790100e+01 7.827487376e+01 7.827487376e+01 2.142014088e+01 2.142014088e+01 8.222915250e+01 8.222915250e+01 1.36 3.800847280e+01 3.800847280e+01 7.422797560e+01 7.422797560e+01 2.003194081e+01 2.003194081e+01 7.790018871e+01 7.790018871e+01 1.38 3.572154759e+01 3.572154759e+01 7.035512014e+01 7.035512014e+01 1.871072471e+01 1.871072471e+01 7.377229843e+01 7.377229843e+01 1.40 3.354229926e+01 3.354229926e+01 6.664939341e+01 6.664939341e+01 1.745358815e+01 1.745358815e+01 6.983609754e+01 6.983609754e+01 1.42 3.146609812e+01 3.146609812e+01 6.310414457e+01 6.310414457e+01 1.625774458e+01 1.625774458e+01 6.608266336e+01 6.608266336e+01 1.44 2.948850310e+01 2.948850310e+01 5.971297614e+01 5.971297614e+01 1.512052082e+01 1.512052082e+01 6.250351097e+01 6.250351097e+01 1.46 2.760525447e+01 2.760525447e+01 5.646973466e+01 5.646973466e+01 1.403935274e+01 1.403935274e+01 5.909057081e+01 5.909057081e+01 1.48 2.581226668e+01 2.581226668e+01 5.336850160e+01 5.336850160e+01 1.301178109e+01 1.301178109e+01 5.583616726e+01 5.583616726e+01 1.50 2.410562156e+01 2.410562156e+01 5.040358462e+01 5.040358462e+01 1.203544740e+01 1.203544740e+01 5.273299826e+01 5.273299826e+01 1.52 2.248156174e+01 2.248156174e+01 4.756950921e+01 4.756950921e+01 1.110809018e+01 1.110809018e+01 4.977411606e+01 4.977411606e+01 1.54 2.093648434e+01 2.093648434e+01 4.486101055e+01 4.486101055e+01 1.022754110e+01 1.022754110e+01 4.695290888e+01 4.695290888e+01 1.56 1.946693485e+01 1.946693485e+01 4.227302574e+01 4.227302574e+01 9.391721405e+00 9.391721405e+00 4.426308351e+01 4.426308351e+01 1.58 1.806960133e+01 1.806960133e+01 3.980068625e+01 3.980068625e+01 8.598638434e+00 8.598638434e+00 4.169864895e+01 4.169864895e+01 1.60 1.674130880e+01 1.674130880e+01 3.743931070e+01 3.743931070e+01 7.846382248e+00 7.846382248e+00 3.925390076e+01 3.925390076e+01 1.62 1.547901385e+01 1.547901385e+01 3.518439785e+01 3.518439785e+01 7.133122399e+00 7.133122399e+00 3.692340637e+01 3.692340637e+01 1.64 1.427979945e+01 1.427979945e+01 3.303161992e+01 3.303161992e+01 6.457104817e+00 6.457104817e+00 3.470199115e+01 3.470199115e+01 1.66 1.314086980e+01 1.314086980e+01 3.097681605e+01 3.097681605e+01 5.816648798e+00 5.816648798e+00 3.258472518e+01 3.258472518e+01 1.68 1.205954557e+01 1.205954557e+01 2.901598612e+01 2.901598612e+01 5.210144114e+00 5.210144114e+00 3.056691086e+01 3.056691086e+01 1.70 1.103325924e+01 1.103325924e+01 2.714528470e+01 2.714528470e+01 4.636048232e+00 4.636048232e+00 2.864407106e+01 2.864407106e+01 1.72 1.005955064e+01 1.005955064e+01 2.536101525e+01 2.536101525e+01 4.092883617e+00 4.092883617e+00 2.681193796e+01 2.681193796e+01 1.74 9.136062705e+00 9.136062705e+00 2.365962457e+01 2.365962457e+01 3.579235165e+00 3.579235165e+00 2.506644258e+01 2.506644258e+01 1.76 8.260537339e+00 8.260537339e+00 2.203769740e+01 2.203769740e+01 3.093747703e+00 3.093747703e+00 2.340370472e+01 2.340370472e+01 1.78 7.430811446e+00 7.430811446e+00 2.049195124e+01 2.049195124e+01 2.635123596e+00 2.635123596e+00 2.182002358e+01 2.182002358e+01 1.80 6.644813140e+00 6.644813140e+00 1.901923139e+01 1.901923139e+01 2.202120451e+00 2.202120451e+00 2.031186886e+01 2.031186886e+01 1.82 5.900558067e+00 5.900558067e+00 1.761650609e+01 1.761650609e+01 1.793548888e+00 1.793548888e+00 1.887587225e+01 1.887587225e+01 1.84 5.196145896e+00 5.196145896e+00 1.628086194e+01 1.628086194e+01 1.408270411e+00 1.408270411e+00 1.750881953e+01 1.750881953e+01 1.86 4.529756933e+00 4.529756933e+00 1.500949943e+01 1.500949943e+01 1.045195356e+00 1.045195356e+00 1.620764297e+01 1.620764297e+01 1.88 3.899648856e+00 3.899648856e+00 1.379972863e+01 1.379972863e+01 7.032809100e-01 7.032809100e-01 1.496941417e+01 1.496941417e+01 1.90 3.304153601e+00 3.304153601e+00 1.264896506e+01 1.264896506e+01 3.815292170e-01 3.815292170e-01 1.379133732e+01 1.379133732e+01 1.92 2.741674343e+00 2.741674343e+00 1.155472572e+01 1.155472572e+01 7.898554663e-02 7.898554663e-02 1.267074278e+01 1.267074278e+01 1.94 2.210682607e+00 2.210682607e+00 1.051462523e+01 1.051462523e+01 -2.052634652e-01 -2.052634652e-01 1.160508096e+01 1.160508096e+01 1.96 1.709715444e+00 1.709715444e+00 9.526372160e+00 9.526372160e+00 -4.720915362e-01 -4.720915362e-01 1.059191657e+01 1.059191657e+01 1.98 1.237372575e+00 1.237372575e+00 8.587765442e+00 8.587765442e+00 -7.223344831e-01 -7.223344831e-01 9.628922866e+00 9.628922866e+00 2.00 7.923140372e-01 7.923140372e-01 7.696690966e+00 7.696690966e+00 -9.567916447e-01 -9.567916447e-01 8.713876801e+00 8.713876801e+00 2.02 3.732577942e-01 3.732577942e-01 6.851118271e+00 6.851118271e+00 -1.176227330e+00 -1.176227330e+00 7.844654194e+00 7.844654194e+00 2.04 -2.102264579e-02 -2.102264579e-02 6.049097367e+00 6.049097367e+00 -1.381372272e+00 -1.381372272e+00 7.019225078e+00 7.019225078e+00 2.06 -3.917005127e-01 -3.917005127e-01 5.288755669e+00 5.288755669e+00 -1.572925012e+00 -1.572925012e+00 6.235649281e+00 6.235649281e+00 2.08 -7.398979653e-01 -7.398979653e-01 4.568295063e+00 4.568295063e+00 -1.751553241e+00 -1.751553241e+00 5.492072229e+00 5.492072229e+00 2.10 -1.066688205e+00 -1.066688205e+00 3.885989050e+00 3.885989050e+00 -1.917895082e+00 -1.917895082e+00 4.786720961e+00 4.786720961e+00 2.12 -1.373097496e+00 -1.373097496e+00 3.240180028e+00 3.240180028e+00 -2.072560325e+00 -2.072560325e+00 4.117900348e+00 4.117900348e+00 2.14 -1.660107110e+00 -1.660107110e+00 2.629276655e+00 2.629276655e+00 -2.216131606e+00 -2.216131606e+00 3.483989506e+00 3.483989506e+00 2.16 -1.928655198e+00 -1.928655198e+00 2.051751313e+00 2.051751313e+00 -2.349165561e+00 -2.349165561e+00 2.883438376e+00 2.883438376e+00 2.18 -2.179638579e+00 -2.179638579e+00 1.506137674e+00 1.506137674e+00 -2.472193878e+00 -2.472193878e+00 2.314764520e+00 2.314764520e+00 2.20 -2.413914465e+00 -2.413914465e+00 9.910283488e-01 9.910283488e-01 -2.585724398e+00 -2.585724398e+00 1.776550109e+00 1.776550109e+00 2.22 -2.632302117e+00 -2.632302117e+00 5.050726237e-01 5.050726237e-01 -2.690242095e+00 -2.690242095e+00 1.267438896e+00 1.267438896e+00 2.24 -2.835584427e+00 -2.835584427e+00 4.697428995e-02 4.697428995e-02 -2.786210041e+00 -2.786210041e+00 7.861334039e-01 7.861334039e-01 2.26 -3.024510436e+00 -3.024510436e+00 -3.845104576e-01 -3.845104576e-01 -2.874070340e+00 -2.874070340e+00 3.313922703e-01 3.313922703e-01 2.28 -3.199800430e+00 -3.199800430e+00 -7.905750360e-01 -7.905750360e-01 -2.954245018e+00 -2.954245018e+00 -9.797226780e-02 -9.797226780e-02 2.30 -3.362143282e+00 -3.362143282e+00 -1.172364413e+00 -1.172364413e+00 -3.027136876e+00 -3.027136876e+00 -5.030967695e-01 -5.030967695e-01 2.32 -3.512196230e+00 -3.512196230e+00 -1.530976982e+00 -1.530976982e+00 -3.093130312e+00 -3.093130312e+00 -8.850688774e-01 -8.850688774e-01 2.34 -3.650586268e+00 -3.650586268e+00 -1.867466357e+00 -1.867466357e+00 -3.152592108e+00 -3.152592108e+00 -1.244929492e+00 -1.244929492e+00 2.36 -3.777911478e+00 -3.777911478e+00 -2.182843106e+00 -2.182843106e+00 -3.205872182e+00 -3.205872182e+00 -1.583675091e+00 -1.583675091e+00 2.38 -3.894742312e+00 -3.894742312e+00 -2.478076418e+00 -2.478076418e+00 -3.253304316e+00 -3.253304316e+00 -1.902259758e+00 -1.902259758e+00 2.40 -4.001622812e+00 -4.001622812e+00 -2.754095706e+00 -2.754095706e+00 -3.295206850e+00 -3.295206850e+00 -2.201596692e+00 -2.201596692e+00 2.42 -4.099071778e+00 -4.099071778e+00 -3.011792156e+00 -3.011792156e+00 -3.331883345e+00 -3.331883345e+00 -2.482559972e+00 -2.482559972e+00 2.44 -4.187583895e+00 -4.187583895e+00 -3.252020207e+00 -3.252020207e+00 -3.363623228e+00 -3.363623228e+00 -2.745986275e+00 -2.745986275e+00 2.46 -4.267630792e+00 -4.267630792e+00 -3.475598985e+00 -3.475598985e+00 -3.390702400e+00 -3.390702400e+00 -2.992676508e+00 -2.992676508e+00 2.48 -4.339662077e+00 -4.339662077e+00 -3.683313680e+00 -3.683313680e+00 -3.413383823e+00 -3.413383823e+00 -3.223397367e+00 -3.223397367e+00 2.50 -4.404106313e+00 -4.404106313e+00 -3.875916867e+00 -3.875916867e+00 -3.431918090e+00 -3.431918090e+00 -3.438882825e+00 -3.438882825e+00 2.52 -4.461371957e+00 -4.461371957e+00 -4.054129785e+00 -4.054129785e+00 -3.446543955e+00 -3.446543955e+00 -3.639835550e+00 -3.639835550e+00 2.54 -4.511848255e+00 -4.511848255e+00 -4.218643562e+00 -4.218643562e+00 -3.457488860e+00 -3.457488860e+00 -3.826928253e+00 -3.826928253e+00 2.56 -4.555906104e+00 -4.555906104e+00 -4.370120392e+00 -4.370120392e+00 -3.464969425e+00 -3.464969425e+00 -4.000804987e+00 -4.000804987e+00 2.58 -4.593898871e+00 -4.593898871e+00 -4.509194676e+00 -4.509194676e+00 -3.469191926e+00 -3.469191926e+00 -4.162082371e+00 -4.162082371e+00 2.60 -4.626163180e+00 -4.626163180e+00 -4.636474111e+00 -4.636474111e+00 -3.470352751e+00 -3.470352751e+00 -4.311350773e+00 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