# 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 = NbTaV2 # 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 1.922535624e+02 1.922535624e+02 1.14 1.822548683e+02 1.822548683e+02 1.16 1.727088851e+02 1.727088851e+02 1.18 1.635965277e+02 1.635965277e+02 1.20 1.548994818e+02 1.548994818e+02 1.22 1.466001736e+02 1.466001736e+02 1.24 1.386817407e+02 1.386817407e+02 1.26 1.311280039e+02 1.311280039e+02 1.28 1.239234408e+02 1.239234408e+02 1.30 1.170531593e+02 1.170531593e+02 1.32 1.105028733e+02 1.105028733e+02 1.34 1.042588782e+02 1.042588782e+02 1.36 9.830802881e+01 9.830802881e+01 1.38 9.263771630e+01 9.263771630e+01 1.40 8.723584757e+01 8.723584757e+01 1.42 8.209082467e+01 8.209082467e+01 1.44 7.719152517e+01 7.719152517e+01 1.46 7.252728331e+01 7.252728331e+01 1.48 6.808787188e+01 6.808787188e+01 1.50 6.386348480e+01 6.386348480e+01 1.52 5.984472036e+01 5.984472036e+01 1.54 5.602256512e+01 5.602256512e+01 1.56 5.238837848e+01 5.238837848e+01 1.58 4.893387774e+01 4.893387774e+01 1.60 4.565112389e+01 4.565112389e+01 1.62 4.253250781e+01 4.253250781e+01 1.64 3.957073710e+01 3.957073710e+01 1.66 3.675882341e+01 3.675882341e+01 1.68 3.409007024e+01 3.409007024e+01 1.70 3.155806120e+01 3.155806120e+01 1.72 2.915664881e+01 2.915664881e+01 1.74 2.687994363e+01 2.687994363e+01 1.76 2.472230392e+01 2.472230392e+01 1.78 2.267832561e+01 2.267832561e+01 1.80 2.074283275e+01 2.074283275e+01 1.82 1.891086826e+01 1.891086826e+01 1.84 1.717768509e+01 1.717768509e+01 1.86 1.553873770e+01 1.553873770e+01 1.88 1.398967392e+01 1.398967392e+01 1.90 1.252632708e+01 1.252632708e+01 1.92 1.114470844e+01 1.114470844e+01 1.94 9.841000019e+00 9.841000019e+00 1.96 8.611547554e+00 8.611547554e+00 1.98 7.452853874e+00 7.452853874e+00 2.00 6.361572460e+00 6.361572460e+00 2.02 5.334501281e+00 5.334501281e+00 2.04 4.368576875e+00 4.368576875e+00 2.06 3.460868662e+00 3.460868662e+00 2.08 2.608573485e+00 2.608573485e+00 2.10 1.809010363e+00 1.809010363e+00 2.12 1.059615457e+00 1.059615457e+00 2.14 3.579372366e-01 3.579372366e-01 2.16 -2.983681659e-01 -2.983681659e-01 2.18 -9.115414109e-01 -9.115414109e-01 2.20 -1.483724232e+00 -1.483724232e+00 2.22 -2.016963545e+00 -2.016963545e+00 2.24 -2.513215390e+00 -2.513215390e+00 2.26 -2.974348722e+00 -2.974348722e+00 2.28 -3.402149043e+00 -3.402149043e+00 2.30 -3.798321892e+00 -3.798321892e+00 2.32 -4.164496193e+00 -4.164496193e+00 2.34 -4.502227471e+00 -4.502227471e+00 2.36 -4.813000936e+00 -4.813000936e+00 2.38 -5.098234444e+00 -5.098234444e+00 2.40 -5.359281336e+00 -5.359281336e+00 2.42 -5.597433171e+00 -5.597433171e+00 2.44 -5.813922333e+00 -5.813922333e+00 2.46 -6.009924550e+00 -6.009924550e+00 2.48 -6.186561297e+00 -6.186561297e+00 2.50 -6.344902110e+00 -6.344902110e+00 2.52 -6.485966801e+00 -6.485966801e+00 2.54 -6.610727585e+00 -6.610727585e+00 2.56 -6.720111123e+00 -6.720111123e+00 2.58 -6.815000474e+00 -6.815000474e+00 2.60 -6.896236977e+00 -6.896236977e+00 2.62 -6.964622049e+00 -6.964622049e+00 2.64 -7.020918908e+00 -7.020918908e+00 2.66 -7.065854237e+00 -7.065854237e+00 2.68 -7.100119763e+00 -7.100119763e+00 2.70 -7.124373785e+00 -7.124373785e+00 2.72 -7.139242632e+00 -7.139242632e+00 2.74 -7.145322062e+00 -7.145322062e+00 2.76 -7.143178603e+00 -7.143178603e+00 2.78 -7.133350841e+00 -7.133350841e+00 2.80 -7.116350652e+00 -7.116350652e+00 2.82 -7.092664384e+00 -7.092664384e+00 2.84 -7.062753987e+00 -7.062753987e+00 2.86 -7.027058103e+00 -7.027058103e+00 2.88 -6.985993100e+00 -6.985993100e+00 2.90 -6.939954076e+00 -6.939954076e+00 2.92 -6.889315808e+00 -6.889315808e+00 2.94 -6.834433667e+00 -6.834433667e+00 2.96 -6.775644500e+00 -6.775644500e+00 2.98 -6.713267462e+00 -6.713267462e+00 3.00 -6.647604827e+00 -6.647604827e+00 3.02 -6.578942753e+00 -6.578942753e+00 3.04 -6.507552021e+00 -6.507552021e+00 3.06 -6.433688745e+00 -6.433688745e+00 3.08 -6.357595043e+00 -6.357595043e+00 3.10 -6.279499687e+00 -6.279499687e+00 3.12 -6.199618723e+00 -6.199618723e+00 3.14 -6.118156064e+00 -6.118156064e+00 3.16 -6.035304057e+00 -6.035304057e+00 3.18 -5.951244030e+00 -5.951244030e+00 3.20 -5.866146808e+00 -5.866146808e+00 3.22 -5.780173212e+00 -5.780173212e+00 3.24 -5.693474539e+00 -5.693474539e+00 3.26 -5.606193010e+00 -5.606193010e+00 3.28 -5.518462214e+00 -5.518462214e+00 3.30 -5.430407520e+00 -5.430407520e+00 3.32 -5.342146477e+00 -5.342146477e+00 3.34 -5.253789195e+00 -5.253789195e+00 3.36 -5.165438709e+00 -5.165438709e+00 3.38 -5.077191329e+00 -5.077191329e+00 3.40 -4.989136972e+00 -4.989136972e+00 3.42 -4.901359482e+00 -4.901359482e+00 3.44 -4.813936931e+00 -4.813936931e+00 3.46 -4.726941913e+00 -4.726941913e+00 3.48 -4.640441820e+00 -4.640441820e+00 3.50 -4.554499109e+00 -4.554499109e+00 3.52 -4.469171552e+00 -4.469171552e+00 3.54 -4.384512484e+00 -4.384512484e+00 3.56 -4.300571028e+00 -4.300571028e+00 3.58 -4.217392319e+00 -4.217392319e+00 3.60 -4.135017714e+00 -4.135017714e+00 3.62 -4.053484994e+00 -4.053484994e+00 3.64 -3.972828554e+00 -3.972828554e+00 3.66 -3.893079587e+00 -3.893079587e+00 3.68 -3.814266259e+00 -3.814266259e+00 3.70 -3.736413874e+00 -3.736413874e+00 3.72 -3.659545037e+00 -3.659545037e+00 3.74 -3.583679798e+00 -3.583679798e+00 3.76 -3.508835805e+00 -3.508835805e+00 3.78 -3.435028434e+00 -3.435028434e+00 3.80 -3.362270927e+00 -3.362270927e+00 3.82 -3.290574509e+00 -3.290574509e+00 3.84 -3.219948514e+00 -3.219948514e+00 3.86 -3.150400496e+00 -3.150400496e+00 3.88 -3.081936335e+00 -3.081936335e+00 3.90 -3.014560340e+00 -3.014560340e+00 3.92 -2.948275349e+00 -2.948275349e+00 3.94 -2.883082821e+00 -2.883082821e+00 3.96 -2.818982922e+00 -2.818982922e+00 3.98 -2.755974613e+00 -2.755974613e+00 4.00 -2.694055725e+00 -2.694055725e+00 4.02 -2.633223040e+00 -2.633223040e+00 4.04 -2.573472359e+00 -2.573472359e+00 4.06 -2.514798572e+00 -2.514798572e+00 4.08 -2.457195725e+00 -2.457195725e+00 4.10 -2.400657076e+00 -2.400657076e+00 4.12 -2.345175162e+00 -2.345175162e+00 4.14 -2.290741846e+00 -2.290741846e+00 4.16 -2.237348374e+00 -2.237348374e+00 4.18 -2.184985426e+00 -2.184985426e+00 4.20 -2.133643158e+00 -2.133643158e+00 4.22 -2.083311254e+00 -2.083311254e+00 4.24 -2.033978961e+00 -2.033978961e+00 4.26 -1.985635135e+00 -1.985635135e+00 4.28 -1.938268275e+00 -1.938268275e+00 4.30 -1.891866560e+00 -1.891866560e+00 4.32 -1.846417883e+00 -1.846417883e+00 4.34 -1.801909884e+00 -1.801909884e+00 4.36 -1.758329977e+00 -1.758329977e+00 4.38 -1.715665381e+00 -1.715665381e+00 4.40 -1.673903147e+00 -1.673903147e+00 4.42 -1.633030181e+00 -1.633030181e+00 4.44 -1.593033269e+00 -1.593033269e+00 4.46 -1.553899101e+00 -1.553899101e+00 4.48 -1.515614286e+00 -1.515614286e+00 4.50 -1.478165381e+00 -1.478165381e+00 4.52 -1.441538901e+00 -1.441538901e+00 4.54 -1.405721340e+00 -1.405721340e+00 4.56 -1.370699188e+00 -1.370699188e+00 4.58 -1.336458943e+00 -1.336458943e+00 4.60 -1.302987128e+00 -1.302987128e+00 4.62 -1.270270304e+00 -1.270270304e+00 4.64 -1.238295080e+00 -1.238295080e+00 4.66 -1.207048127e+00 -1.207048127e+00 4.68 -1.176516187e+00 -1.176516187e+00 4.70 -1.146686084e+00 -1.146686084e+00 4.72 -1.117544731e+00 -1.117544731e+00 4.74 -1.089079142e+00 -1.089079142e+00 4.76 -1.061276436e+00 -1.061276436e+00 4.78 -1.034123846e+00 -1.034123846e+00 4.80 -1.007608728e+00 -1.007608728e+00 4.82 -9.817185601e-01 -9.817185601e-01 4.84 -9.564409557e-01 -9.564409557e-01 4.86 -9.317636635e-01 -9.317636635e-01 4.88 -9.076745737e-01 -9.076745737e-01 4.90 -8.841617221e-01 -8.841617221e-01 4.92 -8.612132934e-01 -8.612132934e-01 4.94 -8.388176244e-01 -8.388176244e-01 4.96 -8.169632071e-01 -8.169632071e-01 4.98 -7.956386910e-01 -7.956386910e-01 5.00 -7.748328852e-01 -7.748328852e-01 5.02 -7.545347604e-01 -7.545347604e-01 5.04 -7.347334506e-01 -7.347334506e-01 5.06 -7.154182537e-01 -7.154182537e-01 5.08 -6.965786335e-01 -6.965786335e-01 5.10 -6.782042194e-01 -6.782042194e-01 5.12 -6.602456528e-01 -6.602456528e-01 5.14 -6.400952692e-01 -6.400952692e-01 5.16 -6.068708946e-01 -6.068708946e-01 5.18 -5.507690760e-01 -5.507690760e-01 5.20 -5.095273552e-01 -5.095273552e-01 5.22 -4.963887572e-01 -4.963887572e-01 5.24 -4.835672208e-01 -4.835672208e-01 5.26 -4.710559403e-01 -4.710559403e-01 5.28 -4.588482213e-01 -4.588482213e-01 5.30 -4.469374802e-01 -4.469374802e-01 5.32 -4.353172446e-01 -4.353172446e-01 5.34 -4.239811520e-01 -4.239811520e-01 5.36 -4.129229501e-01 -4.129229501e-01 5.38 -4.021364957e-01 -4.021364957e-01 5.40 -3.916157541e-01 -3.916157541e-01 5.42 -3.813547989e-01 -3.813547989e-01 5.44 -3.713478105e-01 -3.713478105e-01 5.46 -3.615890757e-01 -3.615890757e-01 5.48 -3.520729869e-01 -3.520729869e-01 5.50 -3.427940409e-01 -3.427940409e-01 5.52 -3.337468379e-01 -3.337468379e-01 5.54 -3.249260809e-01 -3.249260809e-01 5.56 -3.163265741e-01 -3.163265741e-01 5.58 -3.079432223e-01 -3.079432223e-01 5.60 -2.997710291e-01 -2.997710291e-01 5.62 -2.918050968e-01 -2.918050968e-01 5.64 -2.840406240e-01 -2.840406240e-01 5.66 -2.764729054e-01 -2.764729054e-01 5.68 -2.690973300e-01 -2.690973300e-01 5.70 -2.619093801e-01 -2.619093801e-01 5.72 -2.549046299e-01 -2.549046299e-01 5.74 -2.480787444e-01 -2.480787444e-01 5.76 -2.414274779e-01 -2.414274779e-01 5.78 -2.349466730e-01 -2.349466730e-01 5.80 -2.286322589e-01 -2.286322589e-01 5.82 -2.224802505e-01 -2.224802505e-01 5.84 -2.164867469e-01 -2.164867469e-01 5.86 -2.106479300e-01 -2.106479300e-01 5.88 -2.049600634e-01 -2.049600634e-01 5.90 -1.994194910e-01 -1.994194910e-01 5.92 -1.934301945e-01 -1.934301945e-01 5.94 -1.796409580e-01 -1.796409580e-01 5.96 -1.408453029e-01 -1.408453029e-01 5.98 -6.516944669e-02 -6.516944669e-02 6.00 -8.368292192e-24 -1.090045063e-23