# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiVZr2 # 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 2024-03-01 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 1.450072510e+02 1.450072510e+02 1.14 1.382361090e+02 1.382361090e+02 1.16 1.317373249e+02 1.317373249e+02 1.18 1.255007241e+02 1.255007241e+02 1.20 1.195165002e+02 1.195165002e+02 1.22 1.137752009e+02 1.137752009e+02 1.24 1.082677157e+02 1.082677157e+02 1.26 1.029852631e+02 1.029852631e+02 1.28 9.791937866e+01 9.791937866e+01 1.30 9.306190384e+01 9.306190384e+01 1.32 8.840497467e+01 8.840497467e+01 1.34 8.394101128e+01 8.394101128e+01 1.36 7.966270766e+01 7.966270766e+01 1.38 7.556302187e+01 7.556302187e+01 1.40 7.163516655e+01 7.163516655e+01 1.42 6.787259984e+01 6.787259984e+01 1.44 6.426901663e+01 6.426901663e+01 1.46 6.081834010e+01 6.081834010e+01 1.48 5.751471361e+01 5.751471361e+01 1.50 5.435249287e+01 5.435249287e+01 1.52 5.132623840e+01 5.132623840e+01 1.54 4.843070825e+01 4.843070825e+01 1.56 4.566085102e+01 4.566085102e+01 1.58 4.301179907e+01 4.301179907e+01 1.60 4.047886208e+01 4.047886208e+01 1.62 3.805752070e+01 3.805752070e+01 1.64 3.574342054e+01 3.574342054e+01 1.66 3.353236633e+01 3.353236633e+01 1.68 3.142031631e+01 3.142031631e+01 1.70 2.940337676e+01 2.940337676e+01 1.72 2.747779680e+01 2.747779680e+01 1.74 2.563996335e+01 2.563996335e+01 1.76 2.388639621e+01 2.388639621e+01 1.78 2.221374340e+01 2.221374340e+01 1.80 2.061877663e+01 2.061877663e+01 1.82 1.909838687e+01 1.909838687e+01 1.84 1.764958020e+01 1.764958020e+01 1.86 1.626947367e+01 1.626947367e+01 1.88 1.495529140e+01 1.495529140e+01 1.90 1.370436079e+01 1.370436079e+01 1.92 1.251410882e+01 1.251410882e+01 1.94 1.138205856e+01 1.138205856e+01 1.96 1.030582571e+01 1.030582571e+01 1.98 9.283115339e+00 9.283115339e+00 2.00 8.311718693e+00 8.311718693e+00 2.02 7.389510121e+00 7.389510121e+00 2.04 6.514444118e+00 6.514444118e+00 2.06 5.684552458e+00 5.684552458e+00 2.08 4.897941440e+00 4.897941440e+00 2.10 4.152789215e+00 4.152789215e+00 2.12 3.447343220e+00 3.447343220e+00 2.14 2.779917686e+00 2.779917686e+00 2.16 2.148891248e+00 2.148891248e+00 2.18 1.552704624e+00 1.552704624e+00 2.20 9.898583880e-01 9.898583880e-01 2.22 4.589108055e-01 4.589108055e-01 2.24 -4.152424214e-02 -4.152424214e-02 2.26 -5.127792709e-01 -5.127792709e-01 2.28 -9.561351304e-01 -9.561351304e-01 2.30 -1.372822879e+00 -1.372822879e+00 2.32 -1.764025589e+00 -1.764025589e+00 2.34 -2.130880091e+00 -2.130880091e+00 2.36 -2.474478655e+00 -2.474478655e+00 2.38 -2.795870621e+00 -2.795870621e+00 2.40 -3.096063959e+00 -3.096063959e+00 2.42 -3.376026788e+00 -3.376026788e+00 2.44 -3.636688833e+00 -3.636688833e+00 2.46 -3.878942835e+00 -3.878942835e+00 2.48 -4.103645911e+00 -4.103645911e+00 2.50 -4.311620867e+00 -4.311620867e+00 2.52 -4.503657461e+00 -4.503657461e+00 2.54 -4.680513628e+00 -4.680513628e+00 2.56 -4.842916656e+00 -4.842916656e+00 2.58 -4.991564326e+00 -4.991564326e+00 2.60 -5.127126006e+00 -5.127126006e+00 2.62 -5.250243711e+00 -5.250243711e+00 2.64 -5.361533124e+00 -5.361533124e+00 2.66 -5.461584582e+00 -5.461584582e+00 2.68 -5.550964023e+00 -5.550964023e+00 2.70 -5.630213906e+00 -5.630213906e+00 2.72 -5.699854092e+00 -5.699854092e+00 2.74 -5.760382698e+00 -5.760382698e+00 2.76 -5.812276918e+00 -5.812276918e+00 2.78 -5.855993818e+00 -5.855993818e+00 2.80 -5.891971099e+00 -5.891971099e+00 2.82 -5.920627833e+00 -5.920627833e+00 2.84 -5.942365177e+00 -5.942365177e+00 2.86 -5.957567056e+00 -5.957567056e+00 2.88 -5.966600825e+00 -5.966600825e+00 2.90 -5.969817903e+00 -5.969817903e+00 2.92 -5.967554394e+00 -5.967554394e+00 2.94 -5.960131670e+00 -5.960131670e+00 2.96 -5.947856950e+00 -5.947856950e+00 2.98 -5.931023843e+00 -5.931023843e+00 3.00 -5.909912885e+00 -5.909912885e+00 3.02 -5.884792041e+00 -5.884792041e+00 3.04 -5.855917206e+00 -5.855917206e+00 3.06 -5.823532674e+00 -5.823532674e+00 3.08 -5.787871597e+00 -5.787871597e+00 3.10 -5.749156424e+00 -5.749156424e+00 3.12 -5.707599326e+00 -5.707599326e+00 3.14 -5.663402604e+00 -5.663402604e+00 3.16 -5.616759084e+00 -5.616759084e+00 3.18 -5.567852494e+00 -5.567852494e+00 3.20 -5.516857830e+00 -5.516857830e+00 3.22 -5.463941710e+00 -5.463941710e+00 3.24 -5.409262706e+00 -5.409262706e+00 3.26 -5.352971678e+00 -5.352971678e+00 3.28 -5.295212082e+00 -5.295212082e+00 3.30 -5.236120275e+00 -5.236120275e+00 3.32 -5.175825802e+00 -5.175825802e+00 3.34 -5.114451684e+00 -5.114451684e+00 3.36 -5.052114678e+00 -5.052114678e+00 3.38 -4.988925543e+00 -4.988925543e+00 3.40 -4.924989284e+00 -4.924989284e+00 3.42 -4.860405398e+00 -4.860405398e+00 3.44 -4.795268101e+00 -4.795268101e+00 3.46 -4.729666551e+00 -4.729666551e+00 3.48 -4.663685062e+00 -4.663685062e+00 3.50 -4.597403308e+00 -4.597403308e+00 3.52 -4.530896526e+00 -4.530896526e+00 3.54 -4.464235696e+00 -4.464235696e+00 3.56 -4.397487736e+00 -4.397487736e+00 3.58 -4.330715668e+00 -4.330715668e+00 3.60 -4.263978790e+00 -4.263978790e+00 3.62 -4.197329678e+00 -4.197329678e+00 3.64 -4.130175690e+00 -4.130175690e+00 3.66 -4.059692912e+00 -4.059692912e+00 3.68 -3.990424670e+00 -3.990424670e+00 3.70 -3.925007424e+00 -3.925007424e+00 3.72 -3.859895096e+00 -3.859895096e+00 3.74 -3.795125801e+00 -3.795125801e+00 3.76 -3.730735040e+00 -3.730735040e+00 3.78 -3.666755819e+00 -3.666755819e+00 3.80 -3.603218762e+00 -3.603218762e+00 3.82 -3.540152219e+00 -3.540152219e+00 3.84 -3.477582374e+00 -3.477582374e+00 3.86 -3.415533342e+00 -3.415533342e+00 3.88 -3.354027266e+00 -3.354027266e+00 3.90 -3.293084411e+00 -3.293084411e+00 3.92 -3.232723252e+00 -3.232723252e+00 3.94 -3.172960558e+00 -3.172960558e+00 3.96 -3.113811475e+00 -3.113811475e+00 3.98 -3.055289603e+00 -3.055289603e+00 4.00 -2.997407074e+00 -2.997407074e+00 4.02 -2.940174620e+00 -2.940174620e+00 4.04 -2.883601643e+00 -2.883601643e+00 4.06 -2.827696284e+00 -2.827696284e+00 4.08 -2.772465480e+00 -2.772465480e+00 4.10 -2.717915033e+00 -2.717915033e+00 4.12 -2.664049661e+00 -2.664049661e+00 4.14 -2.610873055e+00 -2.610873055e+00 4.16 -2.558387936e+00 -2.558387936e+00 4.18 -2.506596099e+00 -2.506596099e+00 4.20 -2.455498471e+00 -2.455498471e+00 4.22 -2.405095146e+00 -2.405095146e+00 4.24 -2.355385440e+00 -2.355385440e+00 4.26 -2.306367927e+00 -2.306367927e+00 4.28 -2.258040482e+00 -2.258040482e+00 4.30 -2.210400320e+00 -2.210400320e+00 4.32 -2.163444031e+00 -2.163444031e+00 4.34 -2.117167620e+00 -2.117167620e+00 4.36 -2.071566533e+00 -2.071566533e+00 4.38 -2.026635699e+00 -2.026635699e+00 4.40 -1.982369551e+00 -1.982369551e+00 4.42 -1.938762064e+00 -1.938762064e+00 4.44 -1.895806775e+00 -1.895806775e+00 4.46 -1.853496816e+00 -1.853496816e+00 4.48 -1.811824936e+00 -1.811824936e+00 4.50 -1.770783526e+00 -1.770783526e+00 4.52 -1.730364642e+00 -1.730364642e+00 4.54 -1.690560025e+00 -1.690560025e+00 4.56 -1.651361128e+00 -1.651361128e+00 4.58 -1.612759126e+00 -1.612759126e+00 4.60 -1.574744945e+00 -1.574744945e+00 4.62 -1.537309274e+00 -1.537309274e+00 4.64 -1.500442582e+00 -1.500442582e+00 4.66 -1.464135139e+00 -1.464135139e+00 4.68 -1.428377027e+00 -1.428377027e+00 4.70 -1.393158161e+00 -1.393158161e+00 4.72 -1.358468298e+00 -1.358468298e+00 4.74 -1.324297054e+00 -1.324297054e+00 4.76 -1.290633920e+00 -1.290633920e+00 4.78 -1.257468277e+00 -1.257468277e+00 4.80 -1.224789405e+00 -1.224789405e+00 4.82 -1.192586505e+00 -1.192586505e+00 4.84 -1.160848709e+00 -1.160848709e+00 4.86 -1.129565101e+00 -1.129565101e+00 4.88 -1.098724731e+00 -1.098724731e+00 4.90 -1.068316635e+00 -1.068316635e+00 4.92 -1.038329855e+00 -1.038329855e+00 4.94 -1.008753464e+00 -1.008753464e+00 4.96 -9.795765905e-01 -9.795765905e-01 4.98 -9.507884449e-01 -9.507884449e-01 5.00 -9.223783546e-01 -9.223783546e-01 5.02 -8.943357991e-01 -8.943357991e-01 5.04 -8.666504504e-01 -8.666504504e-01 5.06 -8.393122193e-01 -8.393122193e-01 5.08 -8.123113071e-01 -8.123113071e-01 5.10 -7.856382631e-01 -7.856382631e-01 5.12 -7.592199261e-01 -7.592199261e-01 5.14 -7.285060541e-01 -7.285060541e-01 5.16 -6.680452624e-01 -6.680452624e-01 5.18 -5.121538282e-01 -5.121538282e-01 5.20 -4.226516252e-01 -4.226516252e-01 5.22 -4.074659537e-01 -4.074659537e-01 5.24 -3.929825128e-01 -3.929825128e-01 5.26 -3.791554850e-01 -3.791554850e-01 5.28 -3.659385929e-01 -3.659385929e-01 5.30 -3.532861323e-01 -3.532861323e-01 5.32 -3.411538746e-01 -3.411538746e-01 5.34 -3.294998177e-01 -3.294998177e-01 5.36 -3.182847698e-01 -3.182847698e-01 5.38 -3.074727620e-01 -3.074727620e-01 5.40 -2.970312969e-01 -2.970312969e-01 5.42 -2.869314448e-01 -2.869314448e-01 5.44 -2.771478068e-01 -2.771478068e-01 5.46 -2.676583672e-01 -2.676583672e-01 5.48 -2.584442613e-01 -2.584442613e-01 5.50 -2.494894823e-01 -2.494894823e-01 5.52 -2.407805525e-01 -2.407805525e-01 5.54 -2.323061799e-01 -2.323061799e-01 5.56 -2.240569190e-01 -2.240569190e-01 5.58 -2.160248499e-01 -2.160248499e-01 5.60 -2.082032850e-01 -2.082032850e-01 5.62 -2.005865122e-01 -2.005865122e-01 5.64 -1.931695748e-01 -1.931695748e-01 5.66 -1.859480890e-01 -1.859480890e-01 5.68 -1.789180978e-01 -1.789180978e-01 5.70 -1.720759557e-01 -1.720759557e-01 5.72 -1.654182408e-01 -1.654182408e-01 5.74 -1.589416893e-01 -1.589416893e-01 5.76 -1.526431471e-01 -1.526431471e-01 5.78 -1.465195358e-01 -1.465195358e-01 5.80 -1.405678277e-01 -1.405678277e-01 5.82 -1.347850282e-01 -1.347850282e-01 5.84 -1.291681638e-01 -1.291681638e-01 5.86 -1.237142724e-01 -1.237142724e-01 5.88 -1.184203971e-01 -1.184203971e-01 5.90 -1.132835802e-01 -1.132835802e-01 5.92 -1.083517596e-01 -1.083517596e-01 5.94 -1.042733785e-01 -1.042733785e-01 5.96 -1.002173926e-01 -1.002173926e-01 5.98 -7.650691568e-02 -7.650691568e-02 6.00 -2.772865188e-22 -2.756343443e-22