# 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 = ClNaRb2 # 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 nan nan 1.28 nan nan 1.30 1.959066906e+06 1.959066906e+06 1.32 1.550127885e+06 1.550127885e+06 1.34 1.230862837e+06 1.230862837e+06 1.36 9.806867083e+05 9.806867083e+05 1.38 7.839451177e+05 7.839451177e+05 1.40 6.286864961e+05 6.286864961e+05 1.42 5.057498149e+05 5.057498149e+05 1.44 4.080864900e+05 4.080864900e+05 1.46 3.302532750e+05 3.302532750e+05 1.48 2.680310230e+05 2.680310230e+05 1.50 2.181385961e+05 2.181385961e+05 1.52 1.780151505e+05 1.780151505e+05 1.54 1.456556142e+05 1.456556142e+05 1.56 1.194851336e+05 1.194851336e+05 1.58 9.826251419e+04 9.826251419e+04 1.60 8.100680711e+04 8.100680711e+04 1.62 6.694047004e+04 6.694047004e+04 1.64 5.544518037e+04 5.544518037e+04 1.66 4.602797626e+04 4.602797626e+04 1.68 3.829476196e+04 3.829476196e+04 1.70 3.192965572e+04 3.192965572e+04 1.72 2.667868350e+04 2.667868350e+04 1.74 2.233718015e+04 2.233718015e+04 1.76 1.873984761e+04 1.873984761e+04 1.78 1.575281041e+04 1.575281041e+04 1.80 1.326741154e+04 1.326741154e+04 1.82 1.119518595e+04 1.119518595e+04 1.84 9.464036077e+03 9.464036077e+03 1.86 8.015017978e+03 8.015017978e+03 1.88 6.799850808e+03 6.799850808e+03 1.90 5.778913693e+03 5.778913693e+03 1.92 4.919591327e+03 4.919591327e+03 1.94 4.195013791e+03 4.195013791e+03 1.96 3.582987981e+03 3.582987981e+03 1.98 3.065145505e+03 3.065145505e+03 2.00 2.626264690e+03 2.626264690e+03 2.02 2.253710076e+03 2.253710076e+03 2.04 1.936929764e+03 1.936929764e+03 2.06 1.667147003e+03 1.667147003e+03 2.08 1.437033544e+03 1.437033544e+03 2.10 1.240455552e+03 1.240455552e+03 2.12 1.072273208e+03 1.072273208e+03 2.14 9.281722718e+02 9.281722718e+02 2.16 8.045286552e+02 8.045286552e+02 2.18 6.982888362e+02 6.982888362e+02 2.20 6.068704873e+02 6.068704873e+02 2.22 5.280984172e+02 5.280984172e+02 2.24 4.601279960e+02 4.601279960e+02 2.26 4.013988913e+02 4.013988913e+02 2.28 3.505874615e+02 3.505874615e+02 2.30 3.065685757e+02 3.065685757e+02 2.32 2.683846579e+02 2.683846579e+02 2.34 2.352194995e+02 2.352194995e+02 2.36 2.063788344e+02 2.063788344e+02 2.38 1.812662710e+02 1.812662710e+02 2.40 1.593722097e+02 1.593722097e+02 2.42 1.402604377e+02 1.402604377e+02 2.44 1.235570119e+02 1.235570119e+02 2.46 1.089407536e+02 1.089407536e+02 2.48 9.613593293e+01 9.613593293e+01 2.50 8.490485118e+01 8.490485118e+01 2.52 7.504264298e+01 7.504264298e+01 2.54 6.637256680e+01 6.637256680e+01 2.56 5.874195317e+01 5.874195317e+01 2.58 5.201877341e+01 5.201877341e+01 2.60 4.608855569e+01 4.608855569e+01 2.62 4.085361299e+01 4.085361299e+01 2.64 3.622647004e+01 3.622647004e+01 2.66 3.213242730e+01 3.213242730e+01 2.68 2.850666577e+01 2.850666577e+01 2.70 2.529256945e+01 2.529256945e+01 2.72 2.244069416e+01 2.244069416e+01 2.74 1.990796087e+01 1.990796087e+01 2.76 1.765641780e+01 1.765641780e+01 2.78 1.565356728e+01 1.565356728e+01 2.80 1.387051699e+01 1.387051699e+01 2.82 1.228189910e+01 1.228189910e+01 2.84 1.086543901e+01 1.086543901e+01 2.86 9.601205967e+00 9.601205967e+00 2.88 8.472541087e+00 8.472541087e+00 2.90 7.464263395e+00 7.464263395e+00 2.92 6.562961100e+00 6.562961100e+00 2.94 5.756799027e+00 5.756799027e+00 2.96 5.035357332e+00 5.035357332e+00 2.98 4.389414569e+00 4.389414569e+00 3.00 3.810574017e+00 3.810574017e+00 3.02 3.291769895e+00 3.291769895e+00 3.04 2.826594286e+00 2.826594286e+00 3.06 2.409367135e+00 2.409367135e+00 3.08 2.035051487e+00 2.035051487e+00 3.10 1.699180708e+00 1.699180708e+00 3.12 1.397767169e+00 1.397767169e+00 3.14 1.127289739e+00 1.127289739e+00 3.16 8.846175387e-01 8.846175387e-01 3.18 6.669138231e-01 6.669138231e-01 3.20 4.716898980e-01 4.716898980e-01 3.22 2.967834536e-01 2.967834536e-01 3.24 1.402050688e-01 1.402050688e-01 3.26 1.747623499e-04 1.747623499e-04 3.28 -1.248866722e-01 -1.248866722e-01 3.30 -2.364249322e-01 -2.364249322e-01 3.32 -3.357346545e-01 -3.357346545e-01 3.34 -4.239771517e-01 -4.239771517e-01 3.36 -5.022018991e-01 -5.022018991e-01 3.38 -5.713593130e-01 -5.713593130e-01 3.40 -6.323118039e-01 -6.323118039e-01 3.42 -6.858433003e-01 -6.858433003e-01 3.44 -7.326674298e-01 -7.326674298e-01 3.46 -7.734345330e-01 -7.734345330e-01 3.48 -8.087376770e-01 -8.087376770e-01 3.50 -8.391259521e-01 -8.391259521e-01 3.52 -8.650951477e-01 -8.650951477e-01 3.54 -8.870972103e-01 -8.870972103e-01 3.56 -9.055354503e-01 -9.055354503e-01 3.58 -9.207701187e-01 -9.207701187e-01 3.60 -9.331422403e-01 -9.331422403e-01 3.62 -9.432376011e-01 -9.432376011e-01 3.64 -9.509822955e-01 -9.509822955e-01 3.66 -9.566377083e-01 -9.566377083e-01 3.68 -9.605280158e-01 -9.605280158e-01 3.70 -9.627612536e-01 -9.627612536e-01 3.72 -9.635137232e-01 -9.635137232e-01 3.74 -9.629550891e-01 -9.629550891e-01 3.76 -9.612357500e-01 -9.612357500e-01 3.78 -9.584887961e-01 -9.584887961e-01 3.80 -9.548318407e-01 -9.548318407e-01 3.82 -9.503735260e-01 -9.503735260e-01 3.84 -9.452006051e-01 -9.452006051e-01 3.86 -9.393930913e-01 -9.393930913e-01 3.88 -9.330224176e-01 -9.330224176e-01 3.90 -9.261516630e-01 -9.261516630e-01 3.92 -9.188365778e-01 -9.188365778e-01 3.94 -9.111264902e-01 -9.111264902e-01 3.96 -9.030764210e-01 -9.030764210e-01 3.98 -8.947602689e-01 -8.947602689e-01 4.00 -8.861544895e-01 -8.861544895e-01 4.02 -8.772915474e-01 -8.772915474e-01 4.04 -8.684309360e-01 -8.684309360e-01 4.06 -8.593464935e-01 -8.593464935e-01 4.08 -8.500333192e-01 -8.500333192e-01 4.10 -8.405214031e-01 -8.405214031e-01 4.12 -8.308367977e-01 -8.308367977e-01 4.14 -8.210023590e-01 -8.210023590e-01 4.16 -8.110381365e-01 -8.110381365e-01 4.18 -8.009617288e-01 -8.009617288e-01 4.20 -7.907886032e-01 -7.907886032e-01 4.22 -7.805315450e-01 -7.805315450e-01 4.24 -7.703660723e-01 -7.703660723e-01 4.26 -7.601228717e-01 -7.601228717e-01 4.28 -7.498061346e-01 -7.498061346e-01 4.30 -7.394271122e-01 -7.394271122e-01 4.32 -7.289958678e-01 -7.289958678e-01 4.34 -7.185214153e-01 -7.185214153e-01 4.36 -7.080118361e-01 -7.080118361e-01 4.38 -6.974743773e-01 -6.974743773e-01 4.40 -6.869155349e-01 -6.869155349e-01 4.42 -6.763411231e-01 -6.763411231e-01 4.44 -6.657563328e-01 -6.657563328e-01 4.46 -6.551657829e-01 -6.551657829e-01 4.48 -6.445735641e-01 -6.445735641e-01 4.50 -6.340777315e-01 -6.340777315e-01 4.52 -6.236015250e-01 -6.236015250e-01 4.54 -6.131107545e-01 -6.131107545e-01 4.56 -6.026112663e-01 -6.026112663e-01 4.58 -5.921083366e-01 -5.921083366e-01 4.60 -5.816063486e-01 -5.816063486e-01 4.62 -5.711085791e-01 -5.711085791e-01 4.64 -5.606153328e-01 -5.606153328e-01 4.66 -5.501373260e-01 -5.501373260e-01 4.68 -5.396718357e-01 -5.396718357e-01 4.70 -5.292208121e-01 -5.292208121e-01 4.72 -5.187859503e-01 -5.187859503e-01 4.74 -5.083687633e-01 -5.083687633e-01 4.76 -4.979706503e-01 -4.979706503e-01 4.78 -4.875929616e-01 -4.875929616e-01 4.80 -4.772370589e-01 -4.772370589e-01 4.82 -4.669043701e-01 -4.669043701e-01 4.84 -4.565964401e-01 -4.565964401e-01 4.86 -4.463149760e-01 -4.463149760e-01 4.88 -4.360618864e-01 -4.360618864e-01 4.90 -4.258393156e-01 -4.258393156e-01 4.92 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