# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Nb2TiZr # 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 2022-05-24 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 5.786453078e+02 5.786453078e+02 1.00 5.478138075e+02 5.478138075e+02 1.02 5.185072553e+02 5.185072553e+02 1.04 4.906538477e+02 4.906538477e+02 1.06 4.641850315e+02 4.641850315e+02 1.08 4.390353619e+02 4.390353619e+02 1.10 4.151423658e+02 4.151423658e+02 1.12 3.924464117e+02 3.924464117e+02 1.14 3.708905846e+02 3.708905846e+02 1.16 3.504205666e+02 3.504205666e+02 1.18 3.309845223e+02 3.309845223e+02 1.20 3.125329896e+02 3.125329896e+02 1.22 2.950187743e+02 2.950187743e+02 1.24 2.783968502e+02 2.783968502e+02 1.26 2.626242627e+02 2.626242627e+02 1.28 2.476600370e+02 2.476600370e+02 1.30 2.334650904e+02 2.334650904e+02 1.32 2.200021476e+02 2.200021476e+02 1.34 2.072356604e+02 2.072356604e+02 1.36 1.951317307e+02 1.951317307e+02 1.38 1.836580366e+02 1.836580366e+02 1.40 1.727837618e+02 1.727837618e+02 1.42 1.624795284e+02 1.624795284e+02 1.44 1.527173318e+02 1.527173318e+02 1.46 1.434704795e+02 1.434704795e+02 1.48 1.347135316e+02 1.347135316e+02 1.50 1.264222446e+02 1.264222446e+02 1.52 1.185735171e+02 1.185735171e+02 1.54 1.111453381e+02 1.111453381e+02 1.56 1.041167378e+02 1.041167378e+02 1.58 9.746774031e+01 9.746774031e+01 1.60 9.117931827e+01 9.117931827e+01 1.62 8.523334973e+01 8.523334973e+01 1.64 7.961257692e+01 7.961257692e+01 1.66 7.430056667e+01 7.430056667e+01 1.68 6.928167269e+01 6.928167269e+01 1.70 6.454099952e+01 6.454099952e+01 1.72 6.006436798e+01 6.006436798e+01 1.74 5.583828228e+01 5.583828228e+01 1.76 5.184989847e+01 5.184989847e+01 1.78 4.808699433e+01 4.808699433e+01 1.80 4.453794070e+01 4.453794070e+01 1.82 4.119167389e+01 4.119167389e+01 1.84 3.803766944e+01 3.803766944e+01 1.86 3.506591714e+01 3.506591714e+01 1.88 3.226689693e+01 3.226689693e+01 1.90 2.963155609e+01 2.963155609e+01 1.92 2.715128740e+01 2.715128740e+01 1.94 2.481790816e+01 2.481790816e+01 1.96 2.262364039e+01 2.262364039e+01 1.98 2.056109168e+01 2.056109168e+01 2.00 1.862323703e+01 1.862323703e+01 2.02 1.680340155e+01 1.680340155e+01 2.04 1.509524383e+01 1.509524383e+01 2.06 1.349274013e+01 1.349274013e+01 2.08 1.199016930e+01 1.199016930e+01 2.10 1.058209835e+01 1.058209835e+01 2.12 9.263368694e+00 9.263368694e+00 2.14 8.029083041e+00 8.029083041e+00 2.16 6.874592838e+00 6.874592838e+00 2.18 5.795486345e+00 5.795486345e+00 2.20 4.787577219e+00 4.787577219e+00 2.22 3.846893630e+00 3.846893630e+00 2.24 2.969667901e+00 2.969667901e+00 2.26 2.152326590e+00 2.152326590e+00 2.28 1.391481061e+00 1.391481061e+00 2.30 6.839184837e-01 6.839184837e-01 2.32 2.659323612e-02 2.659323612e-02 2.34 -5.833812692e-01 -5.833812692e-01 2.36 -1.148740390e+00 -1.148740390e+00 2.38 -1.672075705e+00 -1.672075705e+00 2.40 -2.155842089e+00 -2.155842089e+00 2.42 -2.602364482e+00 -2.602364482e+00 2.44 -3.013844332e+00 -3.013844332e+00 2.46 -3.392365722e+00 -3.392365722e+00 2.48 -3.739901231e+00 -3.739901231e+00 2.50 -4.058317499e+00 -4.058317499e+00 2.52 -4.349380533e+00 -4.349380533e+00 2.54 -4.614760770e+00 -4.614760770e+00 2.56 -4.856037889e+00 -4.856037889e+00 2.58 -5.074705568e+00 -5.074705568e+00 2.60 -5.272185851e+00 -5.272185851e+00 2.62 -5.449837015e+00 -5.449837015e+00 2.64 -5.608941602e+00 -5.608941602e+00 2.66 -5.750709029e+00 -5.750709029e+00 2.68 -5.876279446e+00 -5.876279446e+00 2.70 -5.986727405e+00 -5.986727405e+00 2.72 -6.083065350e+00 -6.083065350e+00 2.74 -6.166246918e+00 -6.166246918e+00 2.76 -6.237170096e+00 -6.237170096e+00 2.78 -6.296680201e+00 -6.296680201e+00 2.80 -6.345572719e+00 -6.345572719e+00 2.82 -6.384595993e+00 -6.384595993e+00 2.84 -6.414465669e+00 -6.414465669e+00 2.86 -6.435905493e+00 -6.435905493e+00 2.88 -6.449605226e+00 -6.449605226e+00 2.90 -6.456207404e+00 -6.456207404e+00 2.92 -6.456310232e+00 -6.456310232e+00 2.94 -6.450470305e+00 -6.450470305e+00 2.96 -6.439205181e+00 -6.439205181e+00 2.98 -6.422996123e+00 -6.422996123e+00 3.00 -6.402303522e+00 -6.402303522e+00 3.02 -6.377586785e+00 -6.377586785e+00 3.04 -6.349445019e+00 -6.349445019e+00 3.06 -6.318330957e+00 -6.318330957e+00 3.08 -6.283830997e+00 -6.283830997e+00 3.10 -6.246746997e+00 -6.246746997e+00 3.12 -6.207385458e+00 -6.207385458e+00 3.14 -6.166018840e+00 -6.166018840e+00 3.16 -6.122897090e+00 -6.122897090e+00 3.18 -6.078249179e+00 -6.078249179e+00 3.20 -6.032284558e+00 -6.032284558e+00 3.22 -5.985194514e+00 -5.985194514e+00 3.24 -5.937153452e+00 -5.937153452e+00 3.26 -5.888320096e+00 -5.888320096e+00 3.28 -5.838838614e+00 -5.838838614e+00 3.30 -5.788839680e+00 -5.788839680e+00 3.32 -5.738441461e+00 -5.738441461e+00 3.34 -5.687750550e+00 -5.687750550e+00 3.36 -5.636862839e+00 -5.636862839e+00 3.38 -5.585864328e+00 -5.585864328e+00 3.40 -5.534831894e+00 -5.534831894e+00 3.42 -5.483834005e+00 -5.483834005e+00 3.44 -5.432931385e+00 -5.432931385e+00 3.46 -5.382177640e+00 -5.382177640e+00 3.48 -5.331619841e+00 -5.331619841e+00 3.50 -5.281299067e+00 -5.281299067e+00 3.52 -5.231250910e+00 -5.231250910e+00 3.54 -5.181505955e+00 -5.181505955e+00 3.56 -5.132090212e+00 -5.132090212e+00 3.58 -5.083025530e+00 -5.083025530e+00 3.60 -5.034329978e+00 -5.034329978e+00 3.62 -4.986018201e+00 -4.986018201e+00 3.64 -4.938101744e+00 -4.938101744e+00 3.66 -4.890589361e+00 -4.890589361e+00 3.68 -4.843487300e+00 -4.843487300e+00 3.70 -4.796799557e+00 -4.796799557e+00 3.72 -4.750528126e+00 -4.750528126e+00 3.74 -4.704673220e+00 -4.704673220e+00 3.76 -4.659233475e+00 -4.659233475e+00 3.78 -4.614206147e+00 -4.614206147e+00 3.80 -4.569587278e+00 -4.569587278e+00 3.82 -4.525371866e+00 -4.525371866e+00 3.84 -4.481554008e+00 -4.481554008e+00 3.86 -4.438127035e+00 -4.438127035e+00 3.88 -4.395083640e+00 -4.395083640e+00 3.90 -4.352415986e+00 -4.352415986e+00 3.92 -4.310115814e+00 -4.310115814e+00 3.94 -4.268174535e+00 -4.268174535e+00 3.96 -4.226583312e+00 -4.226583312e+00 3.98 -4.185333143e+00 -4.185333143e+00 4.00 -4.144414927e+00 -4.144414927e+00 4.02 -4.103819524e+00 -4.103819524e+00 4.04 -4.063537817e+00 -4.063537817e+00 4.06 -4.023560758e+00 -4.023560758e+00 4.08 -3.983879414e+00 -3.983879414e+00 4.10 -3.944485004e+00 -3.944485004e+00 4.12 -3.905368938e+00 -3.905368938e+00 4.14 -3.866522843e+00 -3.866522843e+00 4.16 -3.827938592e+00 -3.827938592e+00 4.18 -3.789608325e+00 -3.789608325e+00 4.20 -3.751524467e+00 -3.751524467e+00 4.22 -3.713679749e+00 -3.713679749e+00 4.24 -3.676067214e+00 -3.676067214e+00 4.26 -3.637478368e+00 -3.637478368e+00 4.28 -3.573333153e+00 -3.573333153e+00 4.30 -3.411912918e+00 -3.411912918e+00 4.32 -3.107558154e+00 -3.107558154e+00 4.34 -2.987617072e+00 -2.987617072e+00 4.36 -2.959528760e+00 -2.959528760e+00 4.38 -2.931556696e+00 -2.931556696e+00 4.40 -2.903695410e+00 -2.903695410e+00 4.42 -2.875939861e+00 -2.875939861e+00 4.44 -2.848285428e+00 -2.848285428e+00 4.46 -2.820727897e+00 -2.820727897e+00 4.48 -2.793263446e+00 -2.793263446e+00 4.50 -2.765888638e+00 -2.765888638e+00 4.52 -2.738600404e+00 -2.738600404e+00 4.54 -2.711396034e+00 -2.711396034e+00 4.56 -2.684273156e+00 -2.684273156e+00 4.58 -2.657229733e+00 -2.657229733e+00 4.60 -2.630264040e+00 -2.630264040e+00 4.62 -2.603374656e+00 -2.603374656e+00 4.64 -2.576560451e+00 -2.576560451e+00 4.66 -2.549820568e+00 -2.549820568e+00 4.68 -2.523154413e+00 -2.523154413e+00 4.70 -2.496561643e+00 -2.496561643e+00 4.72 -2.470042148e+00 -2.470042148e+00 4.74 -2.443596045e+00 -2.443596045e+00 4.76 -2.417223660e+00 -2.417223660e+00 4.78 -2.390925519e+00 -2.390925519e+00 4.80 -2.364702334e+00 -2.364702334e+00 4.82 -2.338554992e+00 -2.338554992e+00 4.84 -2.312484544e+00 -2.312484544e+00 4.86 -2.286492195e+00 -2.286492195e+00 4.88 -2.260579292e+00 -2.260579292e+00 4.90 -2.234747311e+00 -2.234747311e+00 4.92 -2.203395162e+00 -2.203395162e+00 4.94 -2.095083513e+00 -2.095083513e+00 4.96 -1.727345606e+00 -1.727345606e+00 4.98 -9.020275105e-01 -9.020275105e-01 5.00 -7.594987192e-22 -7.597548712e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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