# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = NbTaTi2 # 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 6.055745513e+02 6.055745513e+02 1.00 5.685925907e+02 5.685925907e+02 1.02 5.337782534e+02 5.337782534e+02 1.04 5.010071669e+02 5.010071669e+02 1.06 4.701619591e+02 4.701619591e+02 1.08 4.411318718e+02 4.411318718e+02 1.10 4.138123954e+02 4.138123954e+02 1.12 3.881049238e+02 3.881049238e+02 1.14 3.639164271e+02 3.639164271e+02 1.16 3.411591429e+02 3.411591429e+02 1.18 3.197502839e+02 3.197502839e+02 1.20 2.996117613e+02 2.996117613e+02 1.22 2.806699238e+02 2.806699238e+02 1.24 2.628553101e+02 2.628553101e+02 1.26 2.461024156e+02 2.461024156e+02 1.28 2.303494711e+02 2.303494711e+02 1.30 2.155382345e+02 2.155382345e+02 1.32 2.016137929e+02 2.016137929e+02 1.34 1.885243765e+02 1.885243765e+02 1.36 1.762211819e+02 1.762211819e+02 1.38 1.646582057e+02 1.646582057e+02 1.40 1.537920869e+02 1.537920869e+02 1.42 1.435819581e+02 1.435819581e+02 1.44 1.339893049e+02 1.339893049e+02 1.46 1.249778332e+02 1.249778332e+02 1.48 1.165133435e+02 1.165133435e+02 1.50 1.085636124e+02 1.085636124e+02 1.52 1.010982806e+02 1.010982806e+02 1.54 9.408874743e+01 9.408874743e+01 1.56 8.750807034e+01 8.750807034e+01 1.58 8.133087111e+01 8.133087111e+01 1.60 7.553324649e+01 7.553324649e+01 1.62 7.009268415e+01 7.009268415e+01 1.64 6.498798323e+01 6.498798323e+01 1.66 6.019917940e+01 6.019917940e+01 1.68 5.570747402e+01 5.570747402e+01 1.70 5.149516733e+01 5.149516733e+01 1.72 4.754559540e+01 4.754559540e+01 1.74 4.384307057e+01 4.384307057e+01 1.76 4.037282533e+01 4.037282533e+01 1.78 3.712095922e+01 3.712095922e+01 1.80 3.407438888e+01 3.407438888e+01 1.82 3.122080083e+01 3.122080083e+01 1.84 2.854860693e+01 2.854860693e+01 1.86 2.604690240e+01 2.604690240e+01 1.88 2.370542619e+01 2.370542619e+01 1.90 2.151452357e+01 2.151452357e+01 1.92 1.946511096e+01 1.946511096e+01 1.94 1.754864263e+01 1.754864263e+01 1.96 1.575707937e+01 1.575707937e+01 1.98 1.408285895e+01 1.408285895e+01 2.00 1.251886825e+01 1.251886825e+01 2.02 1.105841699e+01 1.105841699e+01 2.04 9.695212948e+00 9.695212948e+00 2.06 8.423338672e+00 8.423338672e+00 2.08 7.237229438e+00 7.237229438e+00 2.10 6.131652525e+00 6.131652525e+00 2.12 5.101687692e+00 5.101687692e+00 2.14 4.142708764e+00 4.142708764e+00 2.16 3.250366284e+00 3.250366284e+00 2.18 2.420571184e+00 2.420571184e+00 2.20 1.649479384e+00 1.649479384e+00 2.22 9.334772895e-01 9.334772895e-01 2.24 2.691681526e-01 2.691681526e-01 2.26 -3.466408033e-01 -3.466408033e-01 2.28 -9.169504900e-01 -9.169504900e-01 2.30 -1.444581354e+00 -1.444581354e+00 2.32 -1.932184123e+00 -1.932184123e+00 2.34 -2.382249904e+00 -2.382249904e+00 2.36 -2.797119704e+00 -2.797119704e+00 2.38 -3.178993389e+00 -3.178993389e+00 2.40 -3.529938111e+00 -3.529938111e+00 2.42 -3.851896245e+00 -3.851896245e+00 2.44 -4.146692860e+00 -4.146692860e+00 2.46 -4.416042731e+00 -4.416042731e+00 2.48 -4.661556969e+00 -4.661556969e+00 2.50 -4.884747418e+00 -4.884747418e+00 2.52 -5.086992532e+00 -5.086992532e+00 2.54 -5.269550100e+00 -5.269550100e+00 2.56 -5.433608127e+00 -5.433608127e+00 2.58 -5.580290512e+00 -5.580290512e+00 2.60 -5.710660388e+00 -5.710660388e+00 2.62 -5.825723296e+00 -5.825723296e+00 2.64 -5.926430187e+00 -5.926430187e+00 2.66 -6.013680278e+00 -6.013680278e+00 2.68 -6.088323751e+00 -6.088323751e+00 2.70 -6.151164325e+00 -6.151164325e+00 2.72 -6.202961685e+00 -6.202961685e+00 2.74 -6.244433786e+00 -6.244433786e+00 2.76 -6.276259044e+00 -6.276259044e+00 2.78 -6.299078412e+00 -6.299078412e+00 2.80 -6.313497343e+00 -6.313497343e+00 2.82 -6.320087662e+00 -6.320087662e+00 2.84 -6.319392482e+00 -6.319392482e+00 2.86 -6.311943274e+00 -6.311943274e+00 2.88 -6.298246373e+00 -6.298246373e+00 2.90 -6.278777499e+00 -6.278777499e+00 2.92 -6.253983481e+00 -6.253983481e+00 2.94 -6.224283898e+00 -6.224283898e+00 2.96 -6.190072622e+00 -6.190072622e+00 2.98 -6.151719279e+00 -6.151719279e+00 3.00 -6.109570636e+00 -6.109570636e+00 3.02 -6.063951900e+00 -6.063951900e+00 3.04 -6.015167953e+00 -6.015167953e+00 3.06 -5.963504527e+00 -5.963504527e+00 3.08 -5.909229320e+00 -5.909229320e+00 3.10 -5.852592986e+00 -5.852592986e+00 3.12 -5.793830164e+00 -5.793830164e+00 3.14 -5.733160393e+00 -5.733160393e+00 3.16 -5.670788991e+00 -5.670788991e+00 3.18 -5.606907883e+00 -5.606907883e+00 3.20 -5.541696386e+00 -5.541696386e+00 3.22 -5.475321944e+00 -5.475321944e+00 3.24 -5.407940829e+00 -5.407940829e+00 3.26 -5.339698796e+00 -5.339698796e+00 3.28 -5.270731710e+00 -5.270731710e+00 3.30 -5.201166128e+00 -5.201166128e+00 3.32 -5.131119854e+00 -5.131119854e+00 3.34 -5.060702463e+00 -5.060702463e+00 3.36 -4.990015792e+00 -4.990015792e+00 3.38 -4.919154406e+00 -4.919154406e+00 3.40 -4.848206035e+00 -4.848206035e+00 3.42 -4.777251991e+00 -4.777251991e+00 3.44 -4.706367553e+00 -4.706367553e+00 3.46 -4.635622339e+00 -4.635622339e+00 3.48 -4.565080654e+00 -4.565080654e+00 3.50 -4.494801809e+00 -4.494801809e+00 3.52 -4.424840438e+00 -4.424840438e+00 3.54 -4.355246784e+00 -4.355246784e+00 3.56 -4.286066971e+00 -4.286066971e+00 3.58 -4.217343266e+00 -4.217343266e+00 3.60 -4.149114319e+00 -4.149114319e+00 3.62 -4.081415390e+00 -4.081415390e+00 3.64 -4.014278569e+00 -4.014278569e+00 3.66 -3.947732974e+00 -3.947732974e+00 3.68 -3.881804946e+00 -3.881804946e+00 3.70 -3.816518224e+00 -3.816518224e+00 3.72 -3.751894118e+00 -3.751894118e+00 3.74 -3.687951666e+00 -3.687951666e+00 3.76 -3.624707785e+00 -3.624707785e+00 3.78 -3.562177410e+00 -3.562177410e+00 3.80 -3.500373627e+00 -3.500373627e+00 3.82 -3.439307799e+00 -3.439307799e+00 3.84 -3.378989681e+00 -3.378989681e+00 3.86 -3.319427531e+00 -3.319427531e+00 3.88 -3.260628211e+00 -3.260628211e+00 3.90 -3.202597290e+00 -3.202597290e+00 3.92 -3.145339128e+00 -3.145339128e+00 3.94 -3.088856967e+00 -3.088856967e+00 3.96 -3.033153009e+00 -3.033153009e+00 3.98 -2.978228490e+00 -2.978228490e+00 4.00 -2.924083756e+00 -2.924083756e+00 4.02 -2.870718324e+00 -2.870718324e+00 4.04 -2.818130948e+00 -2.818130948e+00 4.06 -2.766319674e+00 -2.766319674e+00 4.08 -2.715281900e+00 -2.715281900e+00 4.10 -2.665014421e+00 -2.665014421e+00 4.12 -2.615513483e+00 -2.615513483e+00 4.14 -2.566774824e+00 -2.566774824e+00 4.16 -2.518793720e+00 -2.518793720e+00 4.18 -2.471565019e+00 -2.471565019e+00 4.20 -2.425083185e+00 -2.425083185e+00 4.22 -2.379342326e+00 -2.379342326e+00 4.24 -2.334336232e+00 -2.334336232e+00 4.26 -2.289197183e+00 -2.289197183e+00 4.28 -2.226406002e+00 -2.226406002e+00 4.30 -2.096596296e+00 -2.096596296e+00 4.32 -1.878005526e+00 -1.878005526e+00 4.34 -1.785949002e+00 -1.785949002e+00 4.36 -1.751297787e+00 -1.751297787e+00 4.38 -1.717223235e+00 -1.717223235e+00 4.40 -1.683717998e+00 -1.683717998e+00 4.42 -1.650774675e+00 -1.650774675e+00 4.44 -1.618385826e+00 -1.618385826e+00 4.46 -1.586543987e+00 -1.586543987e+00 4.48 -1.555241672e+00 -1.555241672e+00 4.50 -1.524471394e+00 -1.524471394e+00 4.52 -1.494225664e+00 -1.494225664e+00 4.54 -1.464497008e+00 -1.464497008e+00 4.56 -1.435277967e+00 -1.435277967e+00 4.58 -1.406561112e+00 -1.406561112e+00 4.60 -1.378339045e+00 -1.378339045e+00 4.62 -1.350604408e+00 -1.350604408e+00 4.64 -1.323349889e+00 -1.323349889e+00 4.66 -1.296568227e+00 -1.296568227e+00 4.68 -1.270252215e+00 -1.270252215e+00 4.70 -1.244394706e+00 -1.244394706e+00 4.72 -1.218988621e+00 -1.218988621e+00 4.74 -1.194026944e+00 -1.194026944e+00 4.76 -1.169502737e+00 -1.169502737e+00 4.78 -1.145409132e+00 -1.145409132e+00 4.80 -1.121739343e+00 -1.121739343e+00 4.82 -1.098486663e+00 -1.098486663e+00 4.84 -1.075644472e+00 -1.075644472e+00 4.86 -1.053206233e+00 -1.053206233e+00 4.88 -1.031165500e+00 -1.031165500e+00 4.90 -1.009515917e+00 -1.009515917e+00 4.92 -9.862248675e-01 -9.862248675e-01 4.94 -9.356108684e-01 -9.356108684e-01 4.96 -7.890914103e-01 -7.890914103e-01 4.98 -4.459016315e-01 -4.459016315e-01 5.00 -5.602133696e-22 -5.600842647e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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