# 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 = NbTi2Zr # 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 1.518694114e+02 1.518694114e+02 1.14 1.444838869e+02 1.444838869e+02 1.16 1.374164247e+02 1.374164247e+02 1.18 1.306538088e+02 1.306538088e+02 1.20 1.241833818e+02 1.241833818e+02 1.22 1.179930193e+02 1.179930193e+02 1.24 1.120711068e+02 1.120711068e+02 1.26 1.064065168e+02 1.064065168e+02 1.28 1.009885874e+02 1.009885874e+02 1.30 9.580710183e+01 9.580710183e+01 1.32 9.085226882e+01 9.085226882e+01 1.34 8.611470411e+01 8.611470411e+01 1.36 8.158541268e+01 8.158541268e+01 1.38 7.725577189e+01 7.725577189e+01 1.40 7.311751532e+01 7.311751532e+01 1.42 6.916271745e+01 6.916271745e+01 1.44 6.538377899e+01 6.538377899e+01 1.46 6.177341295e+01 6.177341295e+01 1.48 5.832463124e+01 5.832463124e+01 1.50 5.503073203e+01 5.503073203e+01 1.52 5.188528756e+01 5.188528756e+01 1.54 4.888213257e+01 4.888213257e+01 1.56 4.601535324e+01 4.601535324e+01 1.58 4.327927663e+01 4.327927663e+01 1.60 4.066846060e+01 4.066846060e+01 1.62 3.817768415e+01 3.817768415e+01 1.64 3.580193824e+01 3.580193824e+01 1.66 3.353641699e+01 3.353641699e+01 1.68 3.137650925e+01 3.137650925e+01 1.70 2.931779058e+01 2.931779058e+01 1.72 2.735601558e+01 2.735601558e+01 1.74 2.548711050e+01 2.548711050e+01 1.76 2.370716625e+01 2.370716625e+01 1.78 2.201243165e+01 2.201243165e+01 1.80 2.039930701e+01 2.039930701e+01 1.82 1.886433795e+01 1.886433795e+01 1.84 1.740420953e+01 1.740420953e+01 1.86 1.601574061e+01 1.601574061e+01 1.88 1.469587841e+01 1.469587841e+01 1.90 1.344169336e+01 1.344169336e+01 1.92 1.225037417e+01 1.225037417e+01 1.94 1.111922301e+01 1.111922301e+01 1.96 1.004565103e+01 1.004565103e+01 1.98 9.027173956e+00 9.027173956e+00 2.00 8.061407928e+00 8.061407928e+00 2.02 7.146065488e+00 7.146065488e+00 2.04 6.278951739e+00 6.278951739e+00 2.06 5.457960662e+00 5.457960662e+00 2.08 4.681071581e+00 4.681071581e+00 2.10 3.946345773e+00 3.946345773e+00 2.12 3.251923222e+00 3.251923222e+00 2.14 2.596019493e+00 2.596019493e+00 2.16 1.976922745e+00 1.976922745e+00 2.18 1.392990854e+00 1.392990854e+00 2.20 8.426486602e-01 8.426486602e-01 2.22 3.243853180e-01 3.243853180e-01 2.24 -1.632482409e-01 -1.632482409e-01 2.26 -6.216417494e-01 -6.216417494e-01 2.28 -1.052127944e+00 -1.052127944e+00 2.30 -1.455984817e+00 -1.455984817e+00 2.32 -1.834437771e+00 -1.834437771e+00 2.34 -2.188661699e+00 -2.188661699e+00 2.36 -2.519782973e+00 -2.519782973e+00 2.38 -2.828881358e+00 -2.828881358e+00 2.40 -3.116991850e+00 -3.116991850e+00 2.42 -3.385106445e+00 -3.385106445e+00 2.44 -3.634175833e+00 -3.634175833e+00 2.46 -3.865111029e+00 -3.865111029e+00 2.48 -4.078784941e+00 -4.078784941e+00 2.50 -4.276033874e+00 -4.276033874e+00 2.52 -4.457658977e+00 -4.457658977e+00 2.54 -4.624427634e+00 -4.624427634e+00 2.56 -4.777074800e+00 -4.777074800e+00 2.58 -4.916304286e+00 -4.916304286e+00 2.60 -5.042789990e+00 -5.042789990e+00 2.62 -5.157177088e+00 -5.157177088e+00 2.64 -5.260083173e+00 -5.260083173e+00 2.66 -5.352099348e+00 -5.352099348e+00 2.68 -5.433791284e+00 -5.433791284e+00 2.70 -5.505700230e+00 -5.505700230e+00 2.72 -5.568343989e+00 -5.568343989e+00 2.74 -5.622217851e+00 -5.622217851e+00 2.76 -5.667795495e+00 -5.667795495e+00 2.78 -5.705529855e+00 -5.705529855e+00 2.80 -5.735853946e+00 -5.735853946e+00 2.82 -5.759181671e+00 -5.759181671e+00 2.84 -5.775908582e+00 -5.775908582e+00 2.86 -5.786412625e+00 -5.786412625e+00 2.88 -5.791054844e+00 -5.791054844e+00 2.90 -5.790180071e+00 -5.790180071e+00 2.92 -5.784117574e+00 -5.784117574e+00 2.94 -5.773181693e+00 -5.773181693e+00 2.96 -5.757672447e+00 -5.757672447e+00 2.98 -5.737876113e+00 -5.737876113e+00 3.00 -5.714065788e+00 -5.714065788e+00 3.02 -5.686501930e+00 -5.686501930e+00 3.04 -5.655432872e+00 -5.655432872e+00 3.06 -5.621095322e+00 -5.621095322e+00 3.08 -5.583714838e+00 -5.583714838e+00 3.10 -5.543506294e+00 -5.543506294e+00 3.12 -5.500674316e+00 -5.500674316e+00 3.14 -5.455413707e+00 -5.455413707e+00 3.16 -5.407909858e+00 -5.407909858e+00 3.18 -5.358339140e+00 -5.358339140e+00 3.20 -5.306869277e+00 -5.306869277e+00 3.22 -5.253659711e+00 -5.253659711e+00 3.24 -5.198861951e+00 -5.198861951e+00 3.26 -5.142619904e+00 -5.142619904e+00 3.28 -5.085070201e+00 -5.085070201e+00 3.30 -5.026342498e+00 -5.026342498e+00 3.32 -4.966559782e+00 -4.966559782e+00 3.34 -4.905838648e+00 -4.905838648e+00 3.36 -4.844289576e+00 -4.844289576e+00 3.38 -4.782017193e+00 -4.782017193e+00 3.40 -4.719120528e+00 -4.719120528e+00 3.42 -4.655693249e+00 -4.655693249e+00 3.44 -4.591823901e+00 -4.591823901e+00 3.46 -4.527596127e+00 -4.527596127e+00 3.48 -4.463088883e+00 -4.463088883e+00 3.50 -4.398376644e+00 -4.398376644e+00 3.52 -4.333529603e+00 -4.333529603e+00 3.54 -4.268613860e+00 -4.268613860e+00 3.56 -4.203691605e+00 -4.203691605e+00 3.58 -4.138821290e+00 -4.138821290e+00 3.60 -4.074057802e+00 -4.074057802e+00 3.62 -4.009441414e+00 -4.009441414e+00 3.64 -3.942713517e+00 -3.942713517e+00 3.66 -3.863484990e+00 -3.863484990e+00 3.68 -3.787831258e+00 -3.787831258e+00 3.70 -3.725425564e+00 -3.725425564e+00 3.72 -3.663352816e+00 -3.663352816e+00 3.74 -3.601647931e+00 -3.601647931e+00 3.76 -3.540343391e+00 -3.540343391e+00 3.78 -3.479469353e+00 -3.479469353e+00 3.80 -3.419053760e+00 -3.419053760e+00 3.82 -3.359122440e+00 -3.359122440e+00 3.84 -3.299699212e+00 -3.299699212e+00 3.86 -3.240805973e+00 -3.240805973e+00 3.88 -3.182462799e+00 -3.182462799e+00 3.90 -3.124688025e+00 -3.124688025e+00 3.92 -3.067498331e+00 -3.067498331e+00 3.94 -3.010908828e+00 -3.010908828e+00 3.96 -2.954933127e+00 -2.954933127e+00 3.98 -2.899583420e+00 -2.899583420e+00 4.00 -2.844870550e+00 -2.844870550e+00 4.02 -2.790804075e+00 -2.790804075e+00 4.04 -2.737392340e+00 -2.737392340e+00 4.06 -2.684642533e+00 -2.684642533e+00 4.08 -2.632560750e+00 -2.632560750e+00 4.10 -2.581152051e+00 -2.581152051e+00 4.12 -2.530420513e+00 -2.530420513e+00 4.14 -2.480369286e+00 -2.480369286e+00 4.16 -2.431000640e+00 -2.431000640e+00 4.18 -2.382316016e+00 -2.382316016e+00 4.20 -2.334316071e+00 -2.334316071e+00 4.22 -2.287000722e+00 -2.287000722e+00 4.24 -2.240369189e+00 -2.240369189e+00 4.26 -2.194420033e+00 -2.194420033e+00 4.28 -2.149151197e+00 -2.149151197e+00 4.30 -2.104560044e+00 -2.104560044e+00 4.32 -2.060643387e+00 -2.060643387e+00 4.34 -2.017397528e+00 -2.017397528e+00 4.36 -1.974818288e+00 -1.974818288e+00 4.38 -1.932901036e+00 -1.932901036e+00 4.40 -1.891640723e+00 -1.891640723e+00 4.42 -1.851031905e+00 -1.851031905e+00 4.44 -1.811068772e+00 -1.811068772e+00 4.46 -1.771745173e+00 -1.771745173e+00 4.48 -1.733054642e+00 -1.733054642e+00 4.50 -1.694990420e+00 -1.694990420e+00 4.52 -1.657545475e+00 -1.657545475e+00 4.54 -1.620712530e+00 -1.620712530e+00 4.56 -1.584484074e+00 -1.584484074e+00 4.58 -1.548852390e+00 -1.548852390e+00 4.60 -1.513809570e+00 -1.513809570e+00 4.62 -1.479347533e+00 -1.479347533e+00 4.64 -1.445458041e+00 -1.445458041e+00 4.66 -1.412132720e+00 -1.412132720e+00 4.68 -1.379363071e+00 -1.379363071e+00 4.70 -1.347140488e+00 -1.347140488e+00 4.72 -1.315456274e+00 -1.315456274e+00 4.74 -1.284301652e+00 -1.284301652e+00 4.76 -1.253667784e+00 -1.253667784e+00 4.78 -1.223545780e+00 -1.223545780e+00 4.80 -1.193926714e+00 -1.193926714e+00 4.82 -1.164801639e+00 -1.164801639e+00 4.84 -1.136161596e+00 -1.136161596e+00 4.86 -1.107997630e+00 -1.107997630e+00 4.88 -1.080300805e+00 -1.080300805e+00 4.90 -1.053062213e+00 -1.053062213e+00 4.92 -1.026272987e+00 -1.026272987e+00 4.94 -9.999243198e-01 -9.999243198e-01 4.96 -9.740074729e-01 -9.740074729e-01 4.98 -9.485137915e-01 -9.485137915e-01 5.00 -9.234347192e-01 -9.234347192e-01 5.02 -8.987618123e-01 -8.987618123e-01 5.04 -8.744867549e-01 -8.744867549e-01 5.06 -8.506013748e-01 -8.506013748e-01 5.08 -8.270976588e-01 -8.270976588e-01 5.10 -8.039677702e-01 -8.039677702e-01 5.12 -7.811955070e-01 -7.811955070e-01 5.14 -7.581238027e-01 -7.581238027e-01 5.16 -7.300621369e-01 -7.300621369e-01 5.18 -6.788730134e-01 -6.788730134e-01 5.20 -6.238647796e-01 -6.238647796e-01 5.22 -6.023675399e-01 -6.023675399e-01 5.24 -5.812023894e-01 -5.812023894e-01 5.26 -5.603736015e-01 -5.603736015e-01 5.28 -5.398859652e-01 -5.398859652e-01 5.30 -5.197447483e-01 -5.197447483e-01 5.32 -4.999556530e-01 -4.999556530e-01 5.34 -4.805247621e-01 -4.805247621e-01 5.36 -4.614584774e-01 -4.614584774e-01 5.38 -4.427634490e-01 -4.427634490e-01 5.40 -4.244464974e-01 -4.244464974e-01 5.42 -4.065145287e-01 -4.065145287e-01 5.44 -3.889744433e-01 -3.889744433e-01 5.46 -3.718330400e-01 -3.718330400e-01 5.48 -3.550969166e-01 -3.550969166e-01 5.50 -3.387723685e-01 -3.387723685e-01 5.52 -3.228652872e-01 -3.228652872e-01 5.54 -3.073810607e-01 -3.073810607e-01 5.56 -2.923244763e-01 -2.923244763e-01 5.58 -2.776996303e-01 -2.776996303e-01 5.60 -2.635098435e-01 -2.635098435e-01 5.62 -2.497575862e-01 -2.497575862e-01 5.64 -2.364444138e-01 -2.364444138e-01 5.66 -2.235709129e-01 -2.235709129e-01 5.68 -2.111366619e-01 -2.111366619e-01 5.70 -1.991402035e-01 -1.991402035e-01 5.72 -1.875790316e-01 -1.875790316e-01 5.74 -1.764495929e-01 -1.764495929e-01 5.76 -1.657473012e-01 -1.657473012e-01 5.78 -1.554665655e-01 -1.554665655e-01 5.80 -1.456008307e-01 -1.456008307e-01 5.82 -1.361426288e-01 -1.361426288e-01 5.84 -1.270836414e-01 -1.270836414e-01 5.86 -1.184147698e-01 -1.184147698e-01 5.88 -1.101262121e-01 -1.101262121e-01 5.90 -1.022075466e-01 -1.022075466e-01 5.92 -9.471325416e-02 -9.471325416e-02 5.94 -8.857751894e-02 -8.857751894e-02 5.96 -8.429928976e-02 -8.429928976e-02 5.98 -6.562149192e-02 -6.562149192e-02 6.00 -3.892623892e-22 -3.897171693e-22