# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Al-Nb # implementation = 2024--Mendelev-M-I--Ni-Al-Nb--LAMMPS--ipr1 # composition = AlNbNi2 # 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 2024-11-27 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 3.180667509e+05 3.180667509e+05 1.18 2.959352377e+05 2.959352377e+05 1.20 2.752604251e+05 2.752604251e+05 1.22 2.559251954e+05 2.559251954e+05 1.24 2.378234209e+05 2.378234209e+05 1.26 2.208588489e+05 2.208588489e+05 1.28 2.049441098e+05 2.049441098e+05 1.30 1.899996771e+05 1.899996771e+05 1.32 1.759531541e+05 1.759531541e+05 1.34 1.627387637e+05 1.627387637e+05 1.36 1.502964689e+05 1.502964689e+05 1.38 1.385712816e+05 1.385712816e+05 1.40 1.275126767e+05 1.275126767e+05 1.42 1.170742424e+05 1.170742424e+05 1.44 1.072133387e+05 1.072133387e+05 1.46 9.789073144e+04 9.789073144e+04 1.48 8.907035742e+04 8.907035742e+04 1.50 8.071904469e+04 8.071904469e+04 1.52 7.280631735e+04 7.280631735e+04 1.54 6.530407948e+04 6.530407948e+04 1.56 5.818624135e+04 5.818624135e+04 1.58 5.142856326e+04 5.142856326e+04 1.60 4.500857509e+04 4.500857509e+04 1.62 3.890547141e+04 3.890547141e+04 1.64 3.312091613e+04 3.312091613e+04 1.66 2.793729981e+04 2.793729981e+04 1.68 2.334746983e+04 2.334746983e+04 1.70 1.924340502e+04 1.924340502e+04 1.72 1.554015947e+04 1.554015947e+04 1.74 1.217224066e+04 1.217224066e+04 1.76 9.366185144e+03 9.366185144e+03 1.78 7.194984582e+03 7.194984582e+03 1.80 5.516700137e+03 5.516700137e+03 1.82 4.221010794e+03 4.221010794e+03 1.84 3.222117388e+03 3.222117388e+03 1.86 2.453267202e+03 2.453267202e+03 1.88 1.862533790e+03 1.862533790e+03 1.90 1.409545025e+03 1.409545025e+03 1.92 1.062936991e+03 1.062936991e+03 1.94 7.983654883e+02 7.983654883e+02 1.96 5.969507954e+02 5.969507954e+02 1.98 4.440665622e+02 4.440665622e+02 2.00 3.283954115e+02 3.283954115e+02 2.02 2.411962328e+02 2.411962328e+02 2.04 1.757643260e+02 1.757643260e+02 2.06 1.269033234e+02 1.269033234e+02 2.08 9.060581245e+01 9.060581245e+01 2.10 6.379638389e+01 6.379638389e+01 2.12 4.411861046e+01 4.411861046e+01 2.14 2.977291344e+01 2.977291344e+01 2.16 1.939100260e+01 1.939100260e+01 2.18 1.193656245e+01 1.193656245e+01 2.20 6.629231840e+00 6.629231840e+00 2.22 2.883453052e+00 2.883453052e+00 2.24 2.626917420e-01 2.626917420e-01 2.26 -1.555747888e+00 -1.555747888e+00 2.28 -2.808499712e+00 -2.808499712e+00 2.30 -3.667220932e+00 -3.667220932e+00 2.32 -4.254859591e+00 -4.254859591e+00 2.34 -4.658273240e+00 -4.658273240e+00 2.36 -4.937865957e+00 -4.937865957e+00 2.38 -5.134745613e+00 -5.134745613e+00 2.40 -5.276160380e+00 -5.276160380e+00 2.42 -5.379532696e+00 -5.379532696e+00 2.44 -5.455400732e+00 -5.455400732e+00 2.46 -5.509685837e+00 -5.509685837e+00 2.48 -5.545758863e+00 -5.545758863e+00 2.50 -5.565893109e+00 -5.565893109e+00 2.52 -5.572111197e+00 -5.572111197e+00 2.54 -5.566641175e+00 -5.566641175e+00 2.56 -5.552026329e+00 -5.552026329e+00 2.58 -5.530834192e+00 -5.530834192e+00 2.60 -5.505077553e+00 -5.505077553e+00 2.62 -5.476083720e+00 -5.476083720e+00 2.64 -5.444984804e+00 -5.444984804e+00 2.66 -5.412540136e+00 -5.412540136e+00 2.68 -5.378706623e+00 -5.378706623e+00 2.70 -5.342433199e+00 -5.342433199e+00 2.72 -5.302501633e+00 -5.302501633e+00 2.74 -5.259327535e+00 -5.259327535e+00 2.76 -5.214995769e+00 -5.214995769e+00 2.78 -5.171387040e+00 -5.171387040e+00 2.80 -5.129484782e+00 -5.129484782e+00 2.82 -5.089584380e+00 -5.089584380e+00 2.84 -5.051506699e+00 -5.051506699e+00 2.86 -5.014861893e+00 -5.014861893e+00 2.88 -4.979356086e+00 -4.979356086e+00 2.90 -4.944779164e+00 -4.944779164e+00 2.92 -4.910942113e+00 -4.910942113e+00 2.94 -4.877646035e+00 -4.877646035e+00 2.96 -4.844679668e+00 -4.844679668e+00 2.98 -4.811849572e+00 -4.811849572e+00 3.00 -4.779044038e+00 -4.779044038e+00 3.02 -4.746308750e+00 -4.746308750e+00 3.04 -4.713722125e+00 -4.713722125e+00 3.06 -4.681193556e+00 -4.681193556e+00 3.08 -4.648479632e+00 -4.648479632e+00 3.10 -4.615245206e+00 -4.615245206e+00 3.12 -4.581147907e+00 -4.581147907e+00 3.14 -4.545934818e+00 -4.545934818e+00 3.16 -4.509400008e+00 -4.509400008e+00 3.18 -4.471251618e+00 -4.471251618e+00 3.20 -4.431146806e+00 -4.431146806e+00 3.22 -4.388753381e+00 -4.388753381e+00 3.24 -4.343805445e+00 -4.343805445e+00 3.26 -4.296149800e+00 -4.296149800e+00 3.28 -4.245780177e+00 -4.245780177e+00 3.30 -4.192855142e+00 -4.192855142e+00 3.32 -4.137695559e+00 -4.137695559e+00 3.34 -4.080757548e+00 -4.080757548e+00 3.36 -4.022576086e+00 -4.022576086e+00 3.38 -3.963674402e+00 -3.963674402e+00 3.40 -3.904434371e+00 -3.904434371e+00 3.42 -3.844981230e+00 -3.844981230e+00 3.44 -3.785327964e+00 -3.785327964e+00 3.46 -3.725498158e+00 -3.725498158e+00 3.48 -3.665528741e+00 -3.665528741e+00 3.50 -3.605466745e+00 -3.605466745e+00 3.52 -3.545365584e+00 -3.545365584e+00 3.54 -3.485281182e+00 -3.485281182e+00 3.56 -3.425268315e+00 -3.425268315e+00 3.58 -3.365377547e+00 -3.365377547e+00 3.60 -3.305653185e+00 -3.305653185e+00 3.62 -3.246132690e+00 -3.246132690e+00 3.64 -3.186848027e+00 -3.186848027e+00 3.66 -3.127829438e+00 -3.127829438e+00 3.68 -3.069112183e+00 -3.069112183e+00 3.70 -3.010743001e+00 -3.010743001e+00 3.72 -2.952771030e+00 -2.952771030e+00 3.74 -2.895239914e+00 -2.895239914e+00 3.76 -2.838186996e+00 -2.838186996e+00 3.78 -2.781643016e+00 -2.781643016e+00 3.80 -2.725632034e+00 -2.725632034e+00 3.82 -2.670171540e+00 -2.670171540e+00 3.84 -2.615272739e+00 -2.615272739e+00 3.86 -2.560940980e+00 -2.560940980e+00 3.88 -2.507176270e+00 -2.507176270e+00 3.90 -2.453973848e+00 -2.453973848e+00 3.92 -2.401324748e+00 -2.401324748e+00 3.94 -2.349216275e+00 -2.349216275e+00 3.96 -2.297632349e+00 -2.297632349e+00 3.98 -2.246553609e+00 -2.246553609e+00 4.00 -2.195957460e+00 -2.195957460e+00 4.02 -2.145820835e+00 -2.145820835e+00 4.04 -2.096123999e+00 -2.096123999e+00 4.06 -2.046851848e+00 -2.046851848e+00 4.08 -1.997994608e+00 -1.997994608e+00 4.10 -1.949548095e+00 -1.949548095e+00 4.12 -1.901513440e+00 -1.901513440e+00 4.14 -1.853896158e+00 -1.853896158e+00 4.16 -1.806704459e+00 -1.806704459e+00 4.18 -1.759947691e+00 -1.759947691e+00 4.20 -1.713639471e+00 -1.713639471e+00 4.22 -1.667795721e+00 -1.667795721e+00 4.24 -1.622426171e+00 -1.622426171e+00 4.26 -1.577532540e+00 -1.577532540e+00 4.28 -1.533116799e+00 -1.533116799e+00 4.30 -1.489182153e+00 -1.489182153e+00 4.32 -1.445732086e+00 -1.445732086e+00 4.34 -1.402769668e+00 -1.402769668e+00 4.36 -1.360297076e+00 -1.360297076e+00 4.38 -1.318315317e+00 -1.318315317e+00 4.40 -1.276824137e+00 -1.276824137e+00 4.42 -1.235822065e+00 -1.235822065e+00 4.44 -1.195306596e+00 -1.195306596e+00 4.46 -1.155274481e+00 -1.155274481e+00 4.48 -1.115722092e+00 -1.115722092e+00 4.50 -1.076645865e+00 -1.076645865e+00 4.52 -1.038042776e+00 -1.038042776e+00 4.54 -9.999108525e-01 -9.999108525e-01 4.56 -9.622496887e-01 -9.622496887e-01 4.58 -9.250609564e-01 -9.250609564e-01 4.60 -8.883488917e-01 -8.883488917e-01 4.62 -8.521207423e-01 -8.521207423e-01 4.64 -8.163871651e-01 -8.163871651e-01 4.66 -7.811625567e-01 -7.811625567e-01 4.68 -7.464653072e-01 -7.464653072e-01 4.70 -7.123179741e-01 -7.123179741e-01 4.72 -6.787473324e-01 -6.787473324e-01 4.74 -6.457843542e-01 -6.457843542e-01 4.76 -6.134640408e-01 -6.134640408e-01 4.78 -5.818251355e-01 -5.818251355e-01 4.80 -5.509097406e-01 -5.509097406e-01 4.82 -5.207627413e-01 -5.207627413e-01 4.84 -4.914311165e-01 -4.914311165e-01 4.86 -4.629631300e-01 -4.629631300e-01 4.88 -4.354073443e-01 -4.354073443e-01 4.90 -4.088114824e-01 -4.088114824e-01 4.92 -3.832211644e-01 -3.832211644e-01 4.94 -3.586784290e-01 -3.586784290e-01 4.96 -3.352201810e-01 -3.352201810e-01 4.98 -3.128765680e-01 -3.128765680e-01 5.00 -2.916689329e-01 -2.916689329e-01 5.02 -2.716076101e-01 -2.716076101e-01 5.04 -2.526908796e-01 -2.526908796e-01 5.06 -2.349007065e-01 -2.349007065e-01 5.08 -2.182023847e-01 -2.182023847e-01 5.10 -2.025404000e-01 -2.025404000e-01 5.12 -1.878388868e-01 -1.878388868e-01 5.14 -1.740081494e-01 -1.740081494e-01 5.16 -1.609621053e-01 -1.609621053e-01 5.18 -1.486207593e-01 -1.486207593e-01 5.20 -1.368993662e-01 -1.368993662e-01 5.22 -1.257414293e-01 -1.257414293e-01 5.24 -1.150757772e-01 -1.150757772e-01 5.26 -1.047908608e-01 -1.047908608e-01 5.28 -9.485911285e-02 -9.485911285e-02 5.30 -8.517704742e-02 -8.517704742e-02 5.32 -7.590504651e-02 -7.590504651e-02 5.34 -6.742239092e-02 -6.742239092e-02 5.36 -6.002025168e-02 -6.002025168e-02 5.38 -5.352299978e-02 -5.352299978e-02 5.40 -4.690420675e-02 -4.690420675e-02 5.42 -3.935823175e-02 -3.935823175e-02 5.44 -3.054483329e-02 -3.054483329e-02 5.46 -2.043587618e-02 -2.043587618e-02 5.48 -9.142032043e-03 -9.142032043e-03 5.50 2.779452079e-03 2.779452079e-03 5.52 1.455107000e-02 1.455107000e-02 5.54 2.566705859e-02 2.566705859e-02 5.56 3.582265944e-02 3.582265944e-02 5.58 4.485339744e-02 4.485339744e-02 5.60 5.269034324e-02 5.269034324e-02 5.62 5.932768154e-02 5.932768154e-02 5.64 6.479963896e-02 6.479963896e-02 5.66 6.916443345e-02 6.916443345e-02 5.68 7.249340956e-02 7.249340956e-02 5.70 7.486393421e-02 7.486393421e-02 5.72 7.635496097e-02 7.635496097e-02 5.74 7.704443772e-02 7.704443772e-02 5.76 7.700794507e-02 7.700794507e-02 5.78 7.631811888e-02 7.631811888e-02 5.80 7.504453882e-02 7.504453882e-02 5.82 7.325386187e-02 7.325386187e-02 5.84 7.101003491e-02 7.101003491e-02 5.86 6.837448818e-02 6.837448818e-02 5.88 6.540628253e-02 6.540628253e-02 5.90 6.216217658e-02 6.216217658e-02 5.92 5.869660062e-02 5.869660062e-02 5.94 5.506153791e-02 5.506153791e-02 5.96 5.130632047e-02 5.130632047e-02 5.98 4.747735031e-02 4.747735031e-02 6.00 4.361775847e-02 4.361775847e-02