# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = MoU2Xe # 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 3.490624136e+03 3.490624136e+03 1.08 3.213276839e+03 3.213276839e+03 1.10 2.937066269e+03 2.937066269e+03 1.12 2.661647800e+03 2.661647800e+03 1.14 2.387061102e+03 2.387061102e+03 1.16 2.110673784e+03 2.110673784e+03 1.18 1.842441259e+03 1.842441259e+03 1.20 1.660716790e+03 1.660716790e+03 1.22 1.514633917e+03 1.514633917e+03 1.24 1.392592611e+03 1.392592611e+03 1.26 1.287861169e+03 1.287861169e+03 1.28 1.198345686e+03 1.198345686e+03 1.30 1.120947673e+03 1.120947673e+03 1.32 1.052923635e+03 1.052923635e+03 1.34 9.922796122e+02 9.922796122e+02 1.36 9.376574037e+02 9.376574037e+02 1.38 8.880031102e+02 8.880031102e+02 1.40 8.425647258e+02 8.425647258e+02 1.42 8.003631494e+02 8.003631494e+02 1.44 7.600828629e+02 7.600828629e+02 1.46 7.209513538e+02 7.209513538e+02 1.48 6.791044441e+02 6.791044441e+02 1.50 6.444601506e+02 6.444601506e+02 1.52 6.132132351e+02 6.132132351e+02 1.54 5.850855894e+02 5.850855894e+02 1.56 5.595872587e+02 5.595872587e+02 1.58 5.362418434e+02 5.362418434e+02 1.60 5.146546836e+02 5.146546836e+02 1.62 4.945310535e+02 4.945310535e+02 1.64 4.756006939e+02 4.756006939e+02 1.66 4.575495194e+02 4.575495194e+02 1.68 4.400874385e+02 4.400874385e+02 1.70 4.231183228e+02 4.231183228e+02 1.72 4.065838287e+02 4.065838287e+02 1.74 3.903596967e+02 3.903596967e+02 1.76 3.743356659e+02 3.743356659e+02 1.78 3.584694351e+02 3.584694351e+02 1.80 3.427966253e+02 3.427966253e+02 1.82 3.273740686e+02 3.273740686e+02 1.84 3.121341003e+02 3.121341003e+02 1.86 2.970510249e+02 2.970510249e+02 1.88 2.821154825e+02 2.821154825e+02 1.90 2.673244066e+02 2.673244066e+02 1.92 2.526648644e+02 2.526648644e+02 1.94 2.381139495e+02 2.381139495e+02 1.96 2.236380516e+02 2.236380516e+02 1.98 2.091988988e+02 2.091988988e+02 2.00 1.947552997e+02 1.947552997e+02 2.02 1.802755384e+02 1.802755384e+02 2.04 1.657872238e+02 1.657872238e+02 2.06 1.513141470e+02 1.513141470e+02 2.08 1.368665123e+02 1.368665123e+02 2.10 1.224041888e+02 1.224041888e+02 2.12 1.079240078e+02 1.079240078e+02 2.14 9.343542439e+01 9.343542439e+01 2.16 7.897069465e+01 7.897069465e+01 2.18 6.452179770e+01 6.452179770e+01 2.20 5.040880018e+01 5.040880018e+01 2.22 3.509406604e+01 3.509406604e+01 2.24 2.575766579e+01 2.575766579e+01 2.26 1.908195774e+01 1.908195774e+01 2.28 1.458192195e+01 1.458192195e+01 2.30 1.176734974e+01 1.176734974e+01 2.32 1.014865939e+01 1.014865939e+01 2.34 9.236824621e+00 9.236824621e+00 2.36 8.557630002e+00 8.557630002e+00 2.38 7.860470405e+00 7.860470405e+00 2.40 7.135869240e+00 7.135869240e+00 2.42 6.321667273e+00 6.321667273e+00 2.44 5.639624383e+00 5.639624383e+00 2.46 5.013581445e+00 5.013581445e+00 2.48 4.442134695e+00 4.442134695e+00 2.50 3.837345680e+00 3.837345680e+00 2.52 3.237718950e+00 3.237718950e+00 2.54 2.665309301e+00 2.665309301e+00 2.56 2.126150892e+00 2.126150892e+00 2.58 1.625743976e+00 1.625743976e+00 2.60 1.161618888e+00 1.161618888e+00 2.62 7.313856318e-01 7.313856318e-01 2.64 3.351373514e-01 3.351373514e-01 2.66 -2.748637845e-02 -2.748637845e-02 2.68 -3.574780925e-01 -3.574780925e-01 2.70 -6.570424789e-01 -6.570424789e-01 2.72 -9.273864085e-01 -9.273864085e-01 2.74 -1.167971803e+00 -1.167971803e+00 2.76 -1.378521692e+00 -1.378521692e+00 2.78 -1.558657470e+00 -1.558657470e+00 2.80 -1.707999931e+00 -1.707999931e+00 2.82 -1.827530243e+00 -1.827530243e+00 2.84 -1.919865460e+00 -1.919865460e+00 2.86 -1.988161792e+00 -1.988161792e+00 2.88 -2.035784756e+00 -2.035784756e+00 2.90 -2.066378997e+00 -2.066378997e+00 2.92 -2.083830281e+00 -2.083830281e+00 2.94 -2.090949304e+00 -2.090949304e+00 2.96 -2.089555520e+00 -2.089555520e+00 2.98 -2.080687026e+00 -2.080687026e+00 3.00 -2.065064243e+00 -2.065064243e+00 3.02 -2.044888585e+00 -2.044888585e+00 3.04 -2.022513070e+00 -2.022513070e+00 3.06 -1.998583283e+00 -1.998583283e+00 3.08 -1.975170562e+00 -1.975170562e+00 3.10 -1.955654364e+00 -1.955654364e+00 3.12 -1.939932176e+00 -1.939932176e+00 3.14 -1.925748986e+00 -1.925748986e+00 3.16 -1.911224165e+00 -1.911224165e+00 3.18 -1.893721155e+00 -1.893721155e+00 3.20 -1.870514952e+00 -1.870514952e+00 3.22 -1.839382237e+00 -1.839382237e+00 3.24 -1.798932641e+00 -1.798932641e+00 3.26 -1.756195140e+00 -1.756195140e+00 3.28 -1.714962092e+00 -1.714962092e+00 3.30 -1.675393918e+00 -1.675393918e+00 3.32 -1.637608404e+00 -1.637608404e+00 3.34 -1.601617859e+00 -1.601617859e+00 3.36 -1.567101404e+00 -1.567101404e+00 3.38 -1.533384858e+00 -1.533384858e+00 3.40 -1.499702579e+00 -1.499702579e+00 3.42 -1.465182663e+00 -1.465182663e+00 3.44 -1.428721439e+00 -1.428721439e+00 3.46 -1.389356478e+00 -1.389356478e+00 3.48 -1.346353758e+00 -1.346353758e+00 3.50 -1.299156601e+00 -1.299156601e+00 3.52 -1.247348977e+00 -1.247348977e+00 3.54 -1.191213575e+00 -1.191213575e+00 3.56 -1.131767198e+00 -1.131767198e+00 3.58 -1.069247859e+00 -1.069247859e+00 3.60 -1.003731154e+00 -1.003731154e+00 3.62 -9.351137068e-01 -9.351137068e-01 3.64 -8.630017755e-01 -8.630017755e-01 3.66 -7.864563044e-01 -7.864563044e-01 3.68 -7.041914515e-01 -7.041914515e-01 3.70 -6.175459107e-01 -6.175459107e-01 3.72 -5.296634719e-01 -5.296634719e-01 3.74 -4.436038701e-01 -4.436038701e-01 3.76 -3.630198791e-01 -3.630198791e-01 3.78 -2.923211450e-01 -2.923211450e-01 3.80 -2.361069007e-01 -2.361069007e-01 3.82 -1.922527103e-01 -1.922527103e-01 3.84 -1.591963968e-01 -1.591963968e-01 3.86 -1.371185860e-01 -1.371185860e-01 3.88 -1.255945604e-01 -1.255945604e-01 3.90 -1.237745065e-01 -1.237745065e-01 3.92 -1.300069395e-01 -1.300069395e-01 3.94 -1.421891225e-01 -1.421891225e-01 3.96 -1.582346352e-01 -1.582346352e-01 3.98 -1.760767611e-01 -1.760767611e-01 4.00 -1.936513012e-01 -1.936513012e-01 4.02 -2.088654773e-01 -2.088654773e-01 4.04 -2.195501044e-01 -2.195501044e-01 4.06 -2.234029173e-01 -2.234029173e-01 4.08 -2.181159238e-01 -2.181159238e-01 4.10 -2.029221416e-01 -2.029221416e-01 4.12 -1.784384822e-01 -1.784384822e-01 4.14 -1.456127764e-01 -1.456127764e-01 4.16 -1.059004097e-01 -1.059004097e-01 4.18 -6.111898718e-02 -6.111898718e-02 4.20 -1.329723354e-02 -1.329723354e-02 4.22 3.553635495e-02 3.553635495e-02 4.24 8.358490918e-02 8.358490918e-02 4.26 1.294870722e-01 1.294870722e-01 4.28 1.725815489e-01 1.725815489e-01 4.30 2.127794155e-01 2.127794155e-01 4.32 2.499803921e-01 2.499803921e-01 4.34 2.840448300e-01 2.840448300e-01 4.36 3.146614691e-01 3.146614691e-01 4.38 3.408117761e-01 3.408117761e-01 4.40 3.620818807e-01 3.620818807e-01 4.42 3.787661526e-01 3.787661526e-01 4.44 3.906803508e-01 3.906803508e-01 4.46 3.972829173e-01 3.972829173e-01 4.48 3.980292072e-01 3.980292072e-01 4.50 3.924683658e-01 3.924683658e-01 4.52 3.809701660e-01 3.809701660e-01 4.54 3.644275580e-01 3.644275580e-01 4.56 3.436975406e-01 3.436975406e-01 4.58 3.196178930e-01 3.196178930e-01 4.60 2.930688140e-01 2.930688140e-01 4.62 2.650671647e-01 2.650671647e-01 4.64 2.369032692e-01 2.369032692e-01 4.66 2.100528422e-01 2.100528422e-01 4.68 1.860659968e-01 1.860659968e-01 4.70 1.664914832e-01 1.664914832e-01 4.72 1.526045641e-01 1.526045641e-01 4.74 1.445971650e-01 1.445971650e-01 4.76 1.422496906e-01 1.422496906e-01 4.78 1.451534790e-01 1.451534790e-01 4.80 1.528314785e-01 1.528314785e-01 4.82 1.650231874e-01 1.650231874e-01 4.84 1.813500277e-01 1.813500277e-01 4.86 2.012352561e-01 2.012352561e-01 4.88 2.240753324e-01 2.240753324e-01 4.90 2.491442618e-01 2.491442618e-01 4.92 2.754819268e-01 2.754819268e-01 4.94 3.020633544e-01 3.020633544e-01 4.96 3.280482364e-01 3.280482364e-01 4.98 3.524651728e-01 3.524651728e-01 5.00 3.742239746e-01 3.742239746e-01 5.02 3.920703377e-01 3.920703377e-01 5.04 4.048191358e-01 4.048191358e-01 5.06 4.119616721e-01 4.119616721e-01 5.08 4.136977379e-01 4.136977379e-01 5.10 4.108294111e-01 4.108294111e-01 5.12 4.046074524e-01 4.046074524e-01 5.14 3.965522446e-01 3.965522446e-01 5.16 3.881987118e-01 3.881987118e-01 5.18 3.809556104e-01 3.809556104e-01 5.20 3.759152772e-01 3.759152772e-01 5.22 3.732895615e-01 3.732895615e-01 5.24 3.728723800e-01 3.728723800e-01 5.26 3.743399231e-01 3.743399231e-01 5.28 3.773305626e-01 3.773305626e-01 5.30 3.814896950e-01 3.814896950e-01 5.32 3.864949904e-01 3.864949904e-01 5.34 3.920663790e-01 3.920663790e-01 5.36 3.978948185e-01 3.978948185e-01 5.38 4.036043679e-01 4.036043679e-01 5.40 4.093398614e-01 4.093398614e-01 5.42 4.147127708e-01 4.147127708e-01 5.44 4.192917035e-01 4.192917035e-01 5.46 4.226576319e-01 4.226576319e-01 5.48 4.244120220e-01 4.244120220e-01 5.50 4.241917225e-01 4.241917225e-01 5.52 4.216824938e-01 4.216824938e-01 5.54 4.166303913e-01 4.166303913e-01 5.56 4.088562968e-01 4.088562968e-01 5.58 3.983459708e-01 3.983459708e-01 5.60 3.853151698e-01 3.853151698e-01 5.62 3.700512031e-01 3.700512031e-01 5.64 3.528796689e-01 3.528796689e-01 5.66 3.341514018e-01 3.341514018e-01 5.68 3.142287544e-01 3.142287544e-01 5.70 2.934690348e-01 2.934690348e-01 5.72 2.722091328e-01 2.722091328e-01 5.74 2.507472083e-01 2.507472083e-01 5.76 2.293260190e-01 2.293260190e-01 5.78 2.081321290e-01 2.081321290e-01 5.80 1.875591328e-01 1.875591328e-01 5.82 1.680224052e-01 1.680224052e-01 5.84 1.496778389e-01 1.496778389e-01 5.86 1.324861579e-01 1.324861579e-01 5.88 1.162997837e-01 1.162997837e-01 5.90 1.009487358e-01 1.009487358e-01 5.92 8.631396415e-02 8.631396415e-02 5.94 7.237875461e-02 7.237875461e-02 5.96 5.925170216e-02 5.925170216e-02 5.98 4.716295175e-02 4.716295175e-02 6.00 3.638825069e-02 3.638825069e-02