# 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 = Nb2TiV # 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 1.714486972e+02 1.714486972e+02 1.14 1.626856746e+02 1.626856746e+02 1.16 1.543134546e+02 1.543134546e+02 1.18 1.463156885e+02 1.463156885e+02 1.20 1.386766919e+02 1.386766919e+02 1.22 1.313814174e+02 1.313814174e+02 1.24 1.244154295e+02 1.244154295e+02 1.26 1.177648793e+02 1.177648793e+02 1.28 1.114164811e+02 1.114164811e+02 1.30 1.053574898e+02 1.053574898e+02 1.32 9.957567906e+01 9.957567906e+01 1.34 9.405932011e+01 9.405932011e+01 1.36 8.879716214e+01 8.879716214e+01 1.38 8.377841286e+01 8.377841286e+01 1.40 7.899272006e+01 7.899272006e+01 1.42 7.443015399e+01 7.443015399e+01 1.44 7.008119033e+01 7.008119033e+01 1.46 6.593669393e+01 6.593669393e+01 1.48 6.198790315e+01 6.198790315e+01 1.50 5.822641490e+01 5.822641490e+01 1.52 5.464417022e+01 5.464417022e+01 1.54 5.123344049e+01 5.123344049e+01 1.56 4.798681412e+01 4.798681412e+01 1.58 4.489718391e+01 4.489718391e+01 1.60 4.195773475e+01 4.195773475e+01 1.62 3.916193195e+01 3.916193195e+01 1.64 3.650350996e+01 3.650350996e+01 1.66 3.397646158e+01 3.397646158e+01 1.68 3.157502757e+01 3.157502757e+01 1.70 2.929368672e+01 2.929368672e+01 1.72 2.712714627e+01 2.712714627e+01 1.74 2.507033273e+01 2.507033273e+01 1.76 2.311838309e+01 2.311838309e+01 1.78 2.126663633e+01 2.126663633e+01 1.80 1.951062533e+01 1.951062533e+01 1.82 1.784606903e+01 1.784606903e+01 1.84 1.626886498e+01 1.626886498e+01 1.86 1.477508213e+01 1.477508213e+01 1.88 1.336095391e+01 1.336095391e+01 1.90 1.202287163e+01 1.202287163e+01 1.92 1.075737809e+01 1.075737809e+01 1.94 9.561161473e+00 9.561161473e+00 1.96 8.431049478e+00 8.431049478e+00 1.98 7.364003671e+00 7.364003671e+00 2.00 6.357114074e+00 6.357114074e+00 2.02 5.407593972e+00 5.407593972e+00 2.04 4.512774911e+00 4.512774911e+00 2.06 3.670101909e+00 3.670101909e+00 2.08 2.877128848e+00 2.877128848e+00 2.10 2.131514053e+00 2.131514053e+00 2.12 1.431016047e+00 1.431016047e+00 2.14 7.734894710e-01 7.734894710e-01 2.16 1.568811689e-01 1.568811689e-01 2.18 -4.207735711e-01 -4.207735711e-01 2.20 -9.613546304e-01 -9.613546304e-01 2.22 -1.466660525e+00 -1.466660525e+00 2.24 -1.938411736e+00 -1.938411736e+00 2.26 -2.378253907e+00 -2.378253907e+00 2.28 -2.787760917e+00 -2.787760917e+00 2.30 -3.168437820e+00 -3.168437820e+00 2.32 -3.521723685e+00 -3.521723685e+00 2.34 -3.848994311e+00 -3.848994311e+00 2.36 -4.151564832e+00 -4.151564832e+00 2.38 -4.430692229e+00 -4.430692229e+00 2.40 -4.687577732e+00 -4.687577732e+00 2.42 -4.923369129e+00 -4.923369129e+00 2.44 -5.139162988e+00 -5.139162988e+00 2.46 -5.336006780e+00 -5.336006780e+00 2.48 -5.514900926e+00 -5.514900926e+00 2.50 -5.676800756e+00 -5.676800756e+00 2.52 -5.822618399e+00 -5.822618399e+00 2.54 -5.953224581e+00 -5.953224581e+00 2.56 -6.069450368e+00 -6.069450368e+00 2.58 -6.172088828e+00 -6.172088828e+00 2.60 -6.261896631e+00 -6.261896631e+00 2.62 -6.339595581e+00 -6.339595581e+00 2.64 -6.405874092e+00 -6.405874092e+00 2.66 -6.461388598e+00 -6.461388598e+00 2.68 -6.506764913e+00 -6.506764913e+00 2.70 -6.542599526e+00 -6.542599526e+00 2.72 -6.569460857e+00 -6.569460857e+00 2.74 -6.587890450e+00 -6.587890450e+00 2.76 -6.598404126e+00 -6.598404126e+00 2.78 -6.601493082e+00 -6.601493082e+00 2.80 -6.597624953e+00 -6.597624953e+00 2.82 -6.587244826e+00 -6.587244826e+00 2.84 -6.570776213e+00 -6.570776213e+00 2.86 -6.548621985e+00 -6.548621985e+00 2.88 -6.521165268e+00 -6.521165268e+00 2.90 -6.488770303e+00 -6.488770303e+00 2.92 -6.451783270e+00 -6.451783270e+00 2.94 -6.410533077e+00 -6.410533077e+00 2.96 -6.365332119e+00 -6.365332119e+00 2.98 -6.316477003e+00 -6.316477003e+00 3.00 -6.264249247e+00 -6.264249247e+00 3.02 -6.208915946e+00 -6.208915946e+00 3.04 -6.150730412e+00 -6.150730412e+00 3.06 -6.089932790e+00 -6.089932790e+00 3.08 -6.026750643e+00 -6.026750643e+00 3.10 -5.961399520e+00 -5.961399520e+00 3.12 -5.894083492e+00 -5.894083492e+00 3.14 -5.824995672e+00 -5.824995672e+00 3.16 -5.754318712e+00 -5.754318712e+00 3.18 -5.682225275e+00 -5.682225275e+00 3.20 -5.608878496e+00 -5.608878496e+00 3.22 -5.534432411e+00 -5.534432411e+00 3.24 -5.459032382e+00 -5.459032382e+00 3.26 -5.382815493e+00 -5.382815493e+00 3.28 -5.305910935e+00 -5.305910935e+00 3.30 -5.228440371e+00 -5.228440371e+00 3.32 -5.150518290e+00 -5.150518290e+00 3.34 -5.072252343e+00 -5.072252343e+00 3.36 -4.993743664e+00 -4.993743664e+00 3.38 -4.915087180e+00 -4.915087180e+00 3.40 -4.836371904e+00 -4.836371904e+00 3.42 -4.757681219e+00 -4.757681219e+00 3.44 -4.679093148e+00 -4.679093148e+00 3.46 -4.600680613e+00 -4.600680613e+00 3.48 -4.522511681e+00 -4.522511681e+00 3.50 -4.444649802e+00 -4.444649802e+00 3.52 -4.367154037e+00 -4.367154037e+00 3.54 -4.290079268e+00 -4.290079268e+00 3.56 -4.213476414e+00 -4.213476414e+00 3.58 -4.137392622e+00 -4.137392622e+00 3.60 -4.061871458e+00 -4.061871458e+00 3.62 -3.986949678e+00 -3.986949678e+00 3.64 -3.911968368e+00 -3.911968368e+00 3.66 -3.833861542e+00 -3.833861542e+00 3.68 -3.757512328e+00 -3.757512328e+00 3.70 -3.685747573e+00 -3.685747573e+00 3.72 -3.614723477e+00 -3.614723477e+00 3.74 -3.544463898e+00 -3.544463898e+00 3.76 -3.474990330e+00 -3.474990330e+00 3.78 -3.406322025e+00 -3.406322025e+00 3.80 -3.338476119e+00 -3.338476119e+00 3.82 -3.271467742e+00 -3.271467742e+00 3.84 -3.205310132e+00 -3.205310132e+00 3.86 -3.140014734e+00 -3.140014734e+00 3.88 -3.075591304e+00 -3.075591304e+00 3.90 -3.012048001e+00 -3.012048001e+00 3.92 -2.949391481e+00 -2.949391481e+00 3.94 -2.887626980e+00 -2.887626980e+00 3.96 -2.826758399e+00 -2.826758399e+00 3.98 -2.766788383e+00 -2.766788383e+00 4.00 -2.707718390e+00 -2.707718390e+00 4.02 -2.649548772e+00 -2.649548772e+00 4.04 -2.592278835e+00 -2.592278835e+00 4.06 -2.535906908e+00 -2.535906908e+00 4.08 -2.480430401e+00 -2.480430401e+00 4.10 -2.425845868e+00 -2.425845868e+00 4.12 -2.372149061e+00 -2.372149061e+00 4.14 -2.319334981e+00 -2.319334981e+00 4.16 -2.267397931e+00 -2.267397931e+00 4.18 -2.216331564e+00 -2.216331564e+00 4.20 -2.166128927e+00 -2.166128927e+00 4.22 -2.116782508e+00 -2.116782508e+00 4.24 -2.068284271e+00 -2.068284271e+00 4.26 -2.020625702e+00 -2.020625702e+00 4.28 -1.973797841e+00 -1.973797841e+00 4.30 -1.927791322e+00 -1.927791322e+00 4.32 -1.882596400e+00 -1.882596400e+00 4.34 -1.838202990e+00 -1.838202990e+00 4.36 -1.794600691e+00 -1.794600691e+00 4.38 -1.751778821e+00 -1.751778821e+00 4.40 -1.709726435e+00 -1.709726435e+00 4.42 -1.668432360e+00 -1.668432360e+00 4.44 -1.627885213e+00 -1.627885213e+00 4.46 -1.588073426e+00 -1.588073426e+00 4.48 -1.548985266e+00 -1.548985266e+00 4.50 -1.510608858e+00 -1.510608858e+00 4.52 -1.472932203e+00 -1.472932203e+00 4.54 -1.435943193e+00 -1.435943193e+00 4.56 -1.399629633e+00 -1.399629633e+00 4.58 -1.363979253e+00 -1.363979253e+00 4.60 -1.328979726e+00 -1.328979726e+00 4.62 -1.294618677e+00 -1.294618677e+00 4.64 -1.260883702e+00 -1.260883702e+00 4.66 -1.227762376e+00 -1.227762376e+00 4.68 -1.195242267e+00 -1.195242267e+00 4.70 -1.163310945e+00 -1.163310945e+00 4.72 -1.131955993e+00 -1.131955993e+00 4.74 -1.101165014e+00 -1.101165014e+00 4.76 -1.070925645e+00 -1.070925645e+00 4.78 -1.041225560e+00 -1.041225560e+00 4.80 -1.012052482e+00 -1.012052482e+00 4.82 -9.833941904e-01 -9.833941904e-01 4.84 -9.552385271e-01 -9.552385271e-01 4.86 -9.275734069e-01 -9.275734069e-01 4.88 -9.003868254e-01 -9.003868254e-01 4.90 -8.736668683e-01 -8.736668683e-01 4.92 -8.474017213e-01 -8.474017213e-01 4.94 -8.215796814e-01 -8.215796814e-01 4.96 -7.961891700e-01 -7.961891700e-01 4.98 -7.712187466e-01 -7.712187466e-01 5.00 -7.466571261e-01 -7.466571261e-01 5.02 -7.224931979e-01 -7.224931979e-01 5.04 -6.987160479e-01 -6.987160479e-01 5.06 -6.753149845e-01 -6.753149845e-01 5.08 -6.522795683e-01 -6.522795683e-01 5.10 -6.295996458e-01 -6.295996458e-01 5.12 -6.072330726e-01 -6.072330726e-01 5.14 -5.830342631e-01 -5.830342631e-01 5.16 -5.478720995e-01 -5.478720995e-01 5.18 -4.913089713e-01 -4.913089713e-01 5.20 -4.451015055e-01 -4.451015055e-01 5.22 -4.270044790e-01 -4.270044790e-01 5.24 -4.091144654e-01 -4.091144654e-01 5.26 -3.914289223e-01 -3.914289223e-01 5.28 -3.739462443e-01 -3.739462443e-01 5.30 -3.566658438e-01 -3.566658438e-01 5.32 -3.395882336e-01 -3.395882336e-01 5.34 -3.227151064e-01 -3.227151064e-01 5.36 -3.060494128e-01 -3.060494128e-01 5.38 -2.895954320e-01 -2.895954320e-01 5.40 -2.733588344e-01 -2.733588344e-01 5.42 -2.573467322e-01 -2.573467322e-01 5.44 -2.415677138e-01 -2.415677138e-01 5.46 -2.260318597e-01 -2.260318597e-01 5.48 -2.107507332e-01 -2.107507332e-01 5.50 -1.957373448e-01 -1.957373448e-01 5.52 -1.810060836e-01 -1.810060836e-01 5.54 -1.665726145e-01 -1.665726145e-01 5.56 -1.524537359e-01 -1.524537359e-01 5.58 -1.386671976e-01 -1.386671976e-01 5.60 -1.252314782e-01 -1.252314782e-01 5.62 -1.121655202e-01 -1.121655202e-01 5.64 -9.948842954e-02 -9.948842954e-02 5.66 -8.721913908e-02 -8.721913908e-02 5.68 -7.537604675e-02 -7.537604675e-02 5.70 -6.397663385e-02 -6.397663385e-02 5.72 -5.303707516e-02 -5.303707516e-02 5.74 -4.257185220e-02 -4.257185220e-02 5.76 -3.259338244e-02 -3.259338244e-02 5.78 -2.311167788e-02 -2.311167788e-02 5.80 -1.413404593e-02 -1.413404593e-02 5.82 -5.664844814e-03 -5.664844814e-03 5.84 2.294696146e-03 2.294696146e-03 5.86 9.746583082e-03 9.746583082e-03 5.88 1.669608585e-02 1.669608585e-02 5.90 2.315168587e-02 2.315168587e-02 5.92 2.900670888e-02 2.900670888e-02 5.94 3.252776349e-02 3.252776349e-02 5.96 2.869488964e-02 2.869488964e-02 5.98 1.325846307e-02 1.325846307e-02 6.00 -1.586757426e-22 -1.581107153e-22