# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Br2ClNa # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 1.973653525e+03 1.973653525e+03 1.28 1.747972430e+03 1.747972430e+03 1.30 1.552412655e+03 1.552412655e+03 1.32 1.382723280e+03 1.382723280e+03 1.34 1.234947894e+03 1.234947894e+03 1.36 1.105973662e+03 1.105973662e+03 1.38 9.930426054e+02 9.930426054e+02 1.40 8.937815928e+02 8.937815928e+02 1.42 8.065330263e+02 8.065330263e+02 1.44 7.294626109e+02 7.294626109e+02 1.46 6.612658976e+02 6.612658976e+02 1.48 6.008088396e+02 6.008088396e+02 1.50 5.469838636e+02 5.469838636e+02 1.52 4.989622595e+02 4.989622595e+02 1.54 4.560909098e+02 4.560909098e+02 1.56 4.177282055e+02 4.177282055e+02 1.58 3.832474710e+02 3.832474710e+02 1.60 3.522062284e+02 3.522062284e+02 1.62 3.242740233e+02 3.242740233e+02 1.64 2.990398802e+02 2.990398802e+02 1.66 2.761597661e+02 2.761597661e+02 1.68 2.553788334e+02 2.553788334e+02 1.70 2.364704894e+02 2.364704894e+02 1.72 2.192526140e+02 2.192526140e+02 1.74 2.035338384e+02 2.035338384e+02 1.76 1.891556702e+02 1.891556702e+02 1.78 1.759819271e+02 1.759819271e+02 1.80 1.638927392e+02 1.638927392e+02 1.82 1.527893434e+02 1.527893434e+02 1.84 1.426110039e+02 1.426110039e+02 1.86 1.332280126e+02 1.332280126e+02 1.88 1.245648133e+02 1.245648133e+02 1.90 1.165546677e+02 1.165546677e+02 1.92 1.091421468e+02 1.091421468e+02 1.94 1.022753584e+02 1.022753584e+02 1.96 9.591161541e+01 9.591161541e+01 1.98 9.001022236e+01 9.001022236e+01 2.00 8.452403878e+01 8.452403878e+01 2.02 7.941717853e+01 7.941717853e+01 2.04 7.465742692e+01 7.465742692e+01 2.06 7.021528963e+01 7.021528963e+01 2.08 6.606503118e+01 6.606503118e+01 2.10 6.218494730e+01 6.218494730e+01 2.12 5.855362144e+01 5.855362144e+01 2.14 5.515470021e+01 5.515470021e+01 2.16 5.196928807e+01 5.196928807e+01 2.18 4.897973393e+01 4.897973393e+01 2.20 4.617237886e+01 4.617237886e+01 2.22 4.353539222e+01 4.353539222e+01 2.24 4.105370852e+01 4.105370852e+01 2.26 3.871540112e+01 3.871540112e+01 2.28 3.651181843e+01 3.651181843e+01 2.30 3.443333056e+01 3.443333056e+01 2.32 3.247143599e+01 3.247143599e+01 2.34 3.061753957e+01 3.061753957e+01 2.36 2.886555727e+01 2.886555727e+01 2.38 2.721225716e+01 2.721225716e+01 2.40 2.564735263e+01 2.564735263e+01 2.42 2.416539759e+01 2.416539759e+01 2.44 2.276118174e+01 2.276118174e+01 2.46 2.143062874e+01 2.143062874e+01 2.48 2.017041036e+01 2.017041036e+01 2.50 1.897681060e+01 1.897681060e+01 2.52 1.784642437e+01 1.784642437e+01 2.54 1.677609323e+01 1.677609323e+01 2.56 1.576289835e+01 1.576289835e+01 2.58 1.480420065e+01 1.480420065e+01 2.60 1.389740598e+01 1.389740598e+01 2.62 1.304010430e+01 1.304010430e+01 2.64 1.223006796e+01 1.223006796e+01 2.66 1.146501681e+01 1.146501681e+01 2.68 1.074172016e+01 1.074172016e+01 2.70 1.005952166e+01 1.005952166e+01 2.72 9.415422794e+00 9.415422794e+00 2.74 8.808807812e+00 8.808807812e+00 2.76 8.237737026e+00 8.237737026e+00 2.78 7.700284953e+00 7.700284953e+00 2.80 7.194609412e+00 7.194609412e+00 2.82 6.718913417e+00 6.718913417e+00 2.84 6.271530939e+00 6.271530939e+00 2.86 5.850663744e+00 5.850663744e+00 2.88 5.454865853e+00 5.454865853e+00 2.90 5.082634681e+00 5.082634681e+00 2.92 4.732486225e+00 4.732486225e+00 2.94 4.403006616e+00 4.403006616e+00 2.96 4.092999255e+00 4.092999255e+00 2.98 3.801026465e+00 3.801026465e+00 3.00 3.525821744e+00 3.525821744e+00 3.02 3.266414129e+00 3.266414129e+00 3.04 3.021766778e+00 3.021766778e+00 3.06 2.790946102e+00 2.790946102e+00 3.08 2.573072408e+00 2.573072408e+00 3.10 2.367361284e+00 2.367361284e+00 3.12 2.173094519e+00 2.173094519e+00 3.14 1.989628917e+00 1.989628917e+00 3.16 1.816390605e+00 1.816390605e+00 3.18 1.652850908e+00 1.652850908e+00 3.20 1.498528520e+00 1.498528520e+00 3.22 1.353105336e+00 1.353105336e+00 3.24 1.216039480e+00 1.216039480e+00 3.26 1.086936691e+00 1.086936691e+00 3.28 9.654401882e-01 9.654401882e-01 3.30 8.512061021e-01 8.512061021e-01 3.32 7.439011941e-01 7.439011941e-01 3.34 6.431945958e-01 6.431945958e-01 3.36 5.487626974e-01 5.487626974e-01 3.38 4.602981842e-01 4.602981842e-01 3.40 3.774823752e-01 3.774823752e-01 3.42 3.000013832e-01 3.000013832e-01 3.44 2.274856002e-01 2.274856002e-01 3.46 1.595971747e-01 1.595971747e-01 3.48 9.616822966e-02 9.616822966e-02 3.50 3.689927323e-02 3.689927323e-02 3.52 -1.897269442e-02 -1.897269442e-02 3.54 -7.142428213e-02 -7.142428213e-02 3.56 -1.203668976e-01 -1.203668976e-01 3.58 -1.660800409e-01 -1.660800409e-01 3.60 -2.088198257e-01 -2.088198257e-01 3.62 -2.488192463e-01 -2.488192463e-01 3.64 -2.862887395e-01 -2.862887395e-01 3.66 -3.214170229e-01 -3.214170229e-01 3.68 -3.543721838e-01 -3.543721838e-01 3.70 -3.853029821e-01 -3.853029821e-01 3.72 -4.143403253e-01 -4.143403253e-01 3.74 -4.415988703e-01 -4.415988703e-01 3.76 -4.671787046e-01 -4.671787046e-01 3.78 -4.911670599e-01 -4.911670599e-01 3.80 -5.136400151e-01 -5.136400151e-01 3.82 -5.346561855e-01 -5.346561855e-01 3.84 -5.542818088e-01 -5.542818088e-01 3.86 -5.725704157e-01 -5.725704157e-01 3.88 -5.895688917e-01 -5.895688917e-01 3.90 -6.053191949e-01 -6.053191949e-01 3.92 -6.198623318e-01 -6.198623318e-01 3.94 -6.332361208e-01 -6.332361208e-01 3.96 -6.454882513e-01 -6.454882513e-01 3.98 -6.566893476e-01 -6.566893476e-01 4.00 -6.668157458e-01 -6.668157458e-01 4.02 -6.759025466e-01 -6.759025466e-01 4.04 -6.842196180e-01 -6.842196180e-01 4.06 -6.915527057e-01 -6.915527057e-01 4.08 -6.979087318e-01 -6.979087318e-01 4.10 -7.033330166e-01 -7.033330166e-01 4.12 -7.078692581e-01 -7.078692581e-01 4.14 -7.115596032e-01 -7.115596032e-01 4.16 -7.144446945e-01 -7.144446945e-01 4.18 -7.165636967e-01 -7.165636967e-01 4.20 -7.179543112e-01 -7.179543112e-01 4.22 -7.188025395e-01 -7.188025395e-01 4.24 -7.191646978e-01 -7.191646978e-01 4.26 -7.188492923e-01 -7.188492923e-01 4.28 -7.178887717e-01 -7.178887717e-01 4.30 -7.163220605e-01 -7.163220605e-01 4.32 -7.141854828e-01 -7.141854828e-01 4.34 -7.115129288e-01 -7.115129288e-01 4.36 -7.083360194e-01 -7.083360194e-01 4.38 -7.046842689e-01 -7.046842689e-01 4.40 -7.005852448e-01 -7.005852448e-01 4.42 -6.960647232e-01 -6.960647232e-01 4.44 -6.911468401e-01 -6.911468401e-01 4.46 -6.858542362e-01 -6.858542362e-01 4.48 -6.802081956e-01 -6.802081956e-01 4.50 -6.742287773e-01 -6.742287773e-01 4.52 -6.679349379e-01 -6.679349379e-01 4.54 -6.613446440e-01 -6.613446440e-01 4.56 -6.544738053e-01 -6.544738053e-01 4.58 -6.473400433e-01 -6.473400433e-01 4.60 -6.399589647e-01 -6.399589647e-01 4.62 -6.323454936e-01 -6.323454936e-01 4.64 -6.245137751e-01 -6.245137751e-01 4.66 -6.164780351e-01 -6.164780351e-01 4.68 -6.082516963e-01 -6.082516963e-01 4.70 -5.998477572e-01 -5.998477572e-01 4.72 -5.912788189e-01 -5.912788189e-01 4.74 -5.825571039e-01 -5.825571039e-01 4.76 -5.736942131e-01 -5.736942131e-01 4.78 -5.647015177e-01 -5.647015177e-01 4.80 -5.555906014e-01 -5.555906014e-01 4.82 -5.463722158e-01 -5.463722158e-01 4.84 -5.370567359e-01 -5.370567359e-01 4.86 -5.276541494e-01 -5.276541494e-01 4.88 -5.181740451e-01 -5.181740451e-01 4.90 -5.086256018e-01 -5.086256018e-01 4.92 -4.990175776e-01 -4.990175776e-01 4.94 -4.893583026e-01 -4.893583026e-01 4.96 -4.796556734e-01 -4.796556734e-01 4.98 -4.699171525e-01 -4.699171525e-01 5.00 -4.601497717e-01 -4.601497717e-01 5.02 -4.503601407e-01 -4.503601407e-01 5.04 -4.405544610e-01 -4.405544610e-01 5.06 -4.307385459e-01 -4.307385459e-01 5.08 -4.209178449e-01 -4.209178449e-01 5.10 -4.110974750e-01 -4.110974750e-01 5.12 -4.012822561e-01 -4.012822561e-01 5.14 -3.914767510e-01 -3.914767510e-01 5.16 -3.816853517e-01 -3.816853517e-01 5.18 -3.721861198e-01 -3.721861198e-01 5.20 -3.627245768e-01 -3.627245768e-01 5.22 -3.532567012e-01 -3.532567012e-01 5.24 -3.437894642e-01 -3.437894642e-01 5.26 -3.343296516e-01 -3.343296516e-01 5.28 -3.248839256e-01 -3.248839256e-01 5.30 -3.154588839e-01 -3.154588839e-01 5.32 -3.060611143e-01 -3.060611143e-01 5.34 -2.966972450e-01 -2.966972450e-01 5.36 -2.873739886e-01 -2.873739886e-01 5.38 -2.780981789e-01 -2.780981789e-01 5.40 -2.688769166e-01 -2.688769166e-01 5.42 -2.597172997e-01 -2.597172997e-01 5.44 -2.506265867e-01 -2.506265867e-01 5.46 -2.416123199e-01 -2.416123199e-01 5.48 -2.326822298e-01 -2.326822298e-01 5.50 -2.238442226e-01 -2.238442226e-01 5.52 -2.151063608e-01 -2.151063608e-01 5.54 -2.064768346e-01 -2.064768346e-01 5.56 -1.979639270e-01 -1.979639270e-01 5.58 -1.895759720e-01 -1.895759720e-01 5.60 -1.813213074e-01 -1.813213074e-01 5.62 -1.732082222e-01 -1.732082222e-01 5.64 -1.652449010e-01 -1.652449010e-01 5.66 -1.574393651e-01 -1.574393651e-01 5.68 -1.497994123e-01 -1.497994123e-01 5.70 -1.423325557e-01 -1.423325557e-01 5.72 -1.350459635e-01 -1.350459635e-01 5.74 -1.279463999e-01 -1.279463999e-01 5.76 -1.210401691e-01 -1.210401691e-01 5.78 -1.143330621e-01 -1.143330621e-01 5.80 -1.078303085e-01 -1.078303085e-01 5.82 -1.015365332e-01 -1.015365332e-01 5.84 -9.545571861e-02 -9.545571861e-02 5.86 -8.959117361e-02 -8.959117361e-02 5.88 -8.394550865e-02 -8.394550865e-02 5.90 -7.852061828e-02 -7.852061828e-02 5.92 -7.331767063e-02 -7.331767063e-02 5.94 -6.833710409e-02 -6.833710409e-02 5.96 -6.362955941e-02 -6.362955941e-02 5.98 -5.916044242e-02 -5.916044242e-02 6.00 -5.489984016e-02 -5.489984016e-02