# 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 = Nb2TaZr # 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 2.406202423e+02 2.406202423e+02 1.14 2.289903632e+02 2.289903632e+02 1.16 2.178587106e+02 2.178587106e+02 1.18 2.072052480e+02 2.072052480e+02 1.20 1.970107151e+02 1.970107151e+02 1.22 1.872565981e+02 1.872565981e+02 1.24 1.779251018e+02 1.779251018e+02 1.26 1.689991217e+02 1.689991217e+02 1.28 1.604622186e+02 1.604622186e+02 1.30 1.522985925e+02 1.522985925e+02 1.32 1.444930593e+02 1.444930593e+02 1.34 1.370310266e+02 1.370310266e+02 1.36 1.298984716e+02 1.298984716e+02 1.38 1.230819194e+02 1.230819194e+02 1.40 1.165684221e+02 1.165684221e+02 1.42 1.103455388e+02 1.103455388e+02 1.44 1.044013161e+02 1.044013161e+02 1.46 9.872427010e+01 9.872427010e+01 1.48 9.330336769e+01 9.330336769e+01 1.50 8.812800994e+01 8.812800994e+01 1.52 8.318801530e+01 8.318801530e+01 1.54 7.847360371e+01 7.847360371e+01 1.56 7.397538122e+01 7.397538122e+01 1.58 6.968432524e+01 6.968432524e+01 1.60 6.559177032e+01 6.559177032e+01 1.62 6.168939446e+01 6.168939446e+01 1.64 5.796920593e+01 5.796920593e+01 1.66 5.442353065e+01 5.442353065e+01 1.68 5.104499993e+01 5.104499993e+01 1.70 4.782653875e+01 4.782653875e+01 1.72 4.476135448e+01 4.476135448e+01 1.74 4.184292600e+01 4.184292600e+01 1.76 3.906499324e+01 3.906499324e+01 1.78 3.642154710e+01 3.642154710e+01 1.80 3.390681977e+01 3.390681977e+01 1.82 3.151527542e+01 3.151527542e+01 1.84 2.924160119e+01 2.924160119e+01 1.86 2.708069863e+01 2.708069863e+01 1.88 2.502767530e+01 2.502767530e+01 1.90 2.307783684e+01 2.307783684e+01 1.92 2.122667929e+01 2.122667929e+01 1.94 1.946988162e+01 1.946988162e+01 1.96 1.780329869e+01 1.780329869e+01 1.98 1.622295434e+01 1.622295434e+01 2.00 1.472503485e+01 1.472503485e+01 2.02 1.330588255e+01 1.330588255e+01 2.04 1.196198975e+01 1.196198975e+01 2.06 1.068999288e+01 1.068999288e+01 2.08 9.486666807e+00 9.486666807e+00 2.10 8.348919441e+00 8.348919441e+00 2.12 7.273786491e+00 7.273786491e+00 2.14 6.258426448e+00 6.258426448e+00 2.16 5.300115747e+00 5.300115747e+00 2.18 4.396244116e+00 4.396244116e+00 2.20 3.544310109e+00 3.544310109e+00 2.22 2.741916800e+00 2.741916800e+00 2.24 1.986767648e+00 1.986767648e+00 2.26 1.276662518e+00 1.276662518e+00 2.28 6.094938525e-01 6.094938525e-01 2.30 -1.675700477e-02 -1.675700477e-02 2.32 -6.040233512e-01 -6.040233512e-01 2.34 -1.154156527e+00 -1.154156527e+00 2.36 -1.668929186e+00 -1.668929186e+00 2.38 -2.150038445e+00 -2.150038445e+00 2.40 -2.599108907e+00 -2.599108907e+00 2.42 -3.017695570e+00 -3.017695570e+00 2.44 -3.407286625e+00 -3.407286625e+00 2.46 -3.769306144e+00 -3.769306144e+00 2.48 -4.105116663e+00 -4.105116663e+00 2.50 -4.416021670e+00 -4.416021670e+00 2.52 -4.703267991e+00 -4.703267991e+00 2.54 -4.968048087e+00 -4.968048087e+00 2.56 -5.211502260e+00 -5.211502260e+00 2.58 -5.434720776e+00 -5.434720776e+00 2.60 -5.638745902e+00 -5.638745902e+00 2.62 -5.824573863e+00 -5.824573863e+00 2.64 -5.993156730e+00 -5.993156730e+00 2.66 -6.145404227e+00 -6.145404227e+00 2.68 -6.282185465e+00 -6.282185465e+00 2.70 -6.404330622e+00 -6.404330622e+00 2.72 -6.512632539e+00 -6.512632539e+00 2.74 -6.607848266e+00 -6.607848266e+00 2.76 -6.690700546e+00 -6.690700546e+00 2.78 -6.761879233e+00 -6.761879233e+00 2.80 -6.822042663e+00 -6.822042663e+00 2.82 -6.871818966e+00 -6.871818966e+00 2.84 -6.911807326e+00 -6.911807326e+00 2.86 -6.942579196e+00 -6.942579196e+00 2.88 -6.964679459e+00 -6.964679459e+00 2.90 -6.978627544e+00 -6.978627544e+00 2.92 -6.984918503e+00 -6.984918503e+00 2.94 -6.984024038e+00 -6.984024038e+00 2.96 -6.976393491e+00 -6.976393491e+00 2.98 -6.962454794e+00 -6.962454794e+00 3.00 -6.942615381e+00 -6.942615381e+00 3.02 -6.917263063e+00 -6.917263063e+00 3.04 -6.886766867e+00 -6.886766867e+00 3.06 -6.851477847e+00 -6.851477847e+00 3.08 -6.811729849e+00 -6.811729849e+00 3.10 -6.767840265e+00 -6.767840265e+00 3.12 -6.720110737e+00 -6.720110737e+00 3.14 -6.668827844e+00 -6.668827844e+00 3.16 -6.614263759e+00 -6.614263759e+00 3.18 -6.556676878e+00 -6.556676878e+00 3.20 -6.496312424e+00 -6.496312424e+00 3.22 -6.433403028e+00 -6.433403028e+00 3.24 -6.368169279e+00 -6.368169279e+00 3.26 -6.300820265e+00 -6.300820265e+00 3.28 -6.231554080e+00 -6.231554080e+00 3.30 -6.160558313e+00 -6.160558313e+00 3.32 -6.088010521e+00 -6.088010521e+00 3.34 -6.014078677e+00 -6.014078677e+00 3.36 -5.938921606e+00 -5.938921606e+00 3.38 -5.862689394e+00 -5.862689394e+00 3.40 -5.785523790e+00 -5.785523790e+00 3.42 -5.707558582e+00 -5.707558582e+00 3.44 -5.628919965e+00 -5.628919965e+00 3.46 -5.549726888e+00 -5.549726888e+00 3.48 -5.470091393e+00 -5.470091393e+00 3.50 -5.390118929e+00 -5.390118929e+00 3.52 -5.309908665e+00 -5.309908665e+00 3.54 -5.229553784e+00 -5.229553784e+00 3.56 -5.149141759e+00 -5.149141759e+00 3.58 -5.068754631e+00 -5.068754631e+00 3.60 -4.988469262e+00 -4.988469262e+00 3.62 -4.908354934e+00 -4.908354934e+00 3.64 -4.827933818e+00 -4.827933818e+00 3.66 -4.744806726e+00 -4.744806726e+00 3.68 -4.662821494e+00 -4.662821494e+00 3.70 -4.584300382e+00 -4.584300382e+00 3.72 -4.506237599e+00 -4.506237599e+00 3.74 -4.428680345e+00 -4.428680345e+00 3.76 -4.351672349e+00 -4.351672349e+00 3.78 -4.275254047e+00 -4.275254047e+00 3.80 -4.199462746e+00 -4.199462746e+00 3.82 -4.124332779e+00 -4.124332779e+00 3.84 -4.049895661e+00 -4.049895661e+00 3.86 -3.976180232e+00 -3.976180232e+00 3.88 -3.903212797e+00 -3.903212797e+00 3.90 -3.831017253e+00 -3.831017253e+00 3.92 -3.759615224e+00 -3.759615224e+00 3.94 -3.689026173e+00 -3.689026173e+00 3.96 -3.619267523e+00 -3.619267523e+00 3.98 -3.550354767e+00 -3.550354767e+00 4.00 -3.482301570e+00 -3.482301570e+00 4.02 -3.415119874e+00 -3.415119874e+00 4.04 -3.348819987e+00 -3.348819987e+00 4.06 -3.283410685e+00 -3.283410685e+00 4.08 -3.218899288e+00 -3.218899288e+00 4.10 -3.155291753e+00 -3.155291753e+00 4.12 -3.092592747e+00 -3.092592747e+00 4.14 -3.030805726e+00 -3.030805726e+00 4.16 -2.969933006e+00 -2.969933006e+00 4.18 -2.909975832e+00 -2.909975832e+00 4.20 -2.850934447e+00 -2.850934447e+00 4.22 -2.792808147e+00 -2.792808147e+00 4.24 -2.735595350e+00 -2.735595350e+00 4.26 -2.679293643e+00 -2.679293643e+00 4.28 -2.623899845e+00 -2.623899845e+00 4.30 -2.569410052e+00 -2.569410052e+00 4.32 -2.515819690e+00 -2.515819690e+00 4.34 -2.463123558e+00 -2.463123558e+00 4.36 -2.411315875e+00 -2.411315875e+00 4.38 -2.360390321e+00 -2.360390321e+00 4.40 -2.310340076e+00 -2.310340076e+00 4.42 -2.261157860e+00 -2.261157860e+00 4.44 -2.212835968e+00 -2.212835968e+00 4.46 -2.165366301e+00 -2.165366301e+00 4.48 -2.118740406e+00 -2.118740406e+00 4.50 -2.072949500e+00 -2.072949500e+00 4.52 -2.027984499e+00 -2.027984499e+00 4.54 -1.983836053e+00 -1.983836053e+00 4.56 -1.940494563e+00 -1.940494563e+00 4.58 -1.897950211e+00 -1.897950211e+00 4.60 -1.856192984e+00 -1.856192984e+00 4.62 -1.815212692e+00 -1.815212692e+00 4.64 -1.774998993e+00 -1.774998993e+00 4.66 -1.735541410e+00 -1.735541410e+00 4.68 -1.696829352e+00 -1.696829352e+00 4.70 -1.658852130e+00 -1.658852130e+00 4.72 -1.621598975e+00 -1.621598975e+00 4.74 -1.585059051e+00 -1.585059051e+00 4.76 -1.549221473e+00 -1.549221473e+00 4.78 -1.514075319e+00 -1.514075319e+00 4.80 -1.479609644e+00 -1.479609644e+00 4.82 -1.445813489e+00 -1.445813489e+00 4.84 -1.412675900e+00 -1.412675900e+00 4.86 -1.380185929e+00 -1.380185929e+00 4.88 -1.348332651e+00 -1.348332651e+00 4.90 -1.317105174e+00 -1.317105174e+00 4.92 -1.286492642e+00 -1.286492642e+00 4.94 -1.256484247e+00 -1.256484247e+00 4.96 -1.227069237e+00 -1.227069237e+00 4.98 -1.198236924e+00 -1.198236924e+00 5.00 -1.169976687e+00 -1.169976687e+00 5.02 -1.142277980e+00 -1.142277980e+00 5.04 -1.115130340e+00 -1.115130340e+00 5.06 -1.088523388e+00 -1.088523388e+00 5.08 -1.062446840e+00 -1.062446840e+00 5.10 -1.036890504e+00 -1.036890504e+00 5.12 -1.011817689e+00 -1.011817689e+00 5.14 -9.854385648e-01 -9.854385648e-01 5.16 -9.487842614e-01 -9.487842614e-01 5.18 -8.789316899e-01 -8.789316899e-01 5.20 -8.048045522e-01 -8.048045522e-01 5.22 -7.852457464e-01 -7.852457464e-01 5.24 -7.660578194e-01 -7.660578194e-01 5.26 -7.472333530e-01 -7.472333530e-01 5.28 -7.287650214e-01 -7.287650214e-01 5.30 -7.106455934e-01 -7.106455934e-01 5.32 -6.928679333e-01 -6.928679333e-01 5.34 -6.754250024e-01 -6.754250024e-01 5.36 -6.583098599e-01 -6.583098599e-01 5.38 -6.415156642e-01 -6.415156642e-01 5.40 -6.250356737e-01 -6.250356737e-01 5.42 -6.088632477e-01 -6.088632477e-01 5.44 -5.929918475e-01 -5.929918475e-01 5.46 -5.774150364e-01 -5.774150364e-01 5.48 -5.621264813e-01 -5.621264813e-01 5.50 -5.471199528e-01 -5.471199528e-01 5.52 -5.323893257e-01 -5.323893257e-01 5.54 -5.179285803e-01 -5.179285803e-01 5.56 -5.037318019e-01 -5.037318019e-01 5.58 -4.897931822e-01 -4.897931822e-01 5.60 -4.761070195e-01 -4.761070195e-01 5.62 -4.626677191e-01 -4.626677191e-01 5.64 -4.494697941e-01 -4.494697941e-01 5.66 -4.365078656e-01 -4.365078656e-01 5.68 -4.237766637e-01 -4.237766637e-01 5.70 -4.112710275e-01 -4.112710275e-01 5.72 -3.989859063e-01 -3.989859063e-01 5.74 -3.869163597e-01 -3.869163597e-01 5.76 -3.750575586e-01 -3.750575586e-01 5.78 -3.634047859e-01 -3.634047859e-01 5.80 -3.519534370e-01 -3.519534370e-01 5.82 -3.406990208e-01 -3.406990208e-01 5.84 -3.296371606e-01 -3.296371606e-01 5.86 -3.187635949e-01 -3.187635949e-01 5.88 -3.080741782e-01 -3.080741782e-01 5.90 -2.975648824e-01 -2.975648824e-01 5.92 -2.866800988e-01 -2.866800988e-01 5.94 -2.685719191e-01 -2.685719191e-01 5.96 -2.252127225e-01 -2.252127225e-01 5.98 -1.285333257e-01 -1.285333257e-01 6.00 -3.273912646e-22 -3.261543186e-22