# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-H--LAMMPS--ipr1 # composition = H2NiV # 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 1.266199582e+02 1.266199582e+02 1.00 1.173097250e+02 1.173097250e+02 1.02 1.085956965e+02 1.085956965e+02 1.04 1.004429337e+02 1.004429337e+02 1.06 9.281838910e+01 9.281838910e+01 1.08 8.569081282e+01 8.569081282e+01 1.10 7.903066324e+01 7.903066324e+01 1.12 7.281002122e+01 7.281002122e+01 1.14 6.700250822e+01 6.700250822e+01 1.16 6.158320844e+01 6.158320844e+01 1.18 5.652859426e+01 5.652859426e+01 1.20 5.181645510e+01 5.181645510e+01 1.22 4.742582975e+01 4.742582975e+01 1.24 4.333694170e+01 4.333694170e+01 1.26 3.953113745e+01 3.953113745e+01 1.28 3.599082790e+01 3.599082790e+01 1.30 3.269943227e+01 3.269943227e+01 1.32 2.964132488e+01 2.964132488e+01 1.34 2.680178438e+01 2.680178438e+01 1.36 2.416694542e+01 2.416694542e+01 1.38 2.172375271e+01 2.172375271e+01 1.40 1.945991729e+01 1.945991729e+01 1.42 1.736387488e+01 1.736387488e+01 1.44 1.542474644e+01 1.542474644e+01 1.46 1.363230055e+01 1.363230055e+01 1.48 1.197691770e+01 1.197691770e+01 1.50 1.044955644e+01 1.044955644e+01 1.52 9.041721175e+00 9.041721175e+00 1.54 7.745431643e+00 7.745431643e+00 1.56 6.553193934e+00 6.553193934e+00 1.58 5.457973011e+00 5.457973011e+00 1.60 4.453166671e+00 4.453166671e+00 1.62 3.532580851e+00 3.532580851e+00 1.64 2.690406238e+00 2.690406238e+00 1.66 1.921196125e+00 1.921196125e+00 1.68 1.219845422e+00 1.219845422e+00 1.70 5.815708058e-01 5.815708058e-01 1.72 1.891939195e-03 1.891939195e-03 1.74 -5.233863053e-01 -5.233863053e-01 1.76 -9.981906458e-01 -9.981906458e-01 1.78 -1.426195279e+00 -1.426195279e+00 1.80 -1.810836897e+00 -1.810836897e+00 1.82 -2.155328866e+00 -2.155328866e+00 1.84 -2.462674626e+00 -2.462674626e+00 1.86 -2.735680342e+00 -2.735680342e+00 1.88 -2.976966842e+00 -2.976966842e+00 1.90 -3.188980891e+00 -3.188980891e+00 1.92 -3.374005815e+00 -3.374005815e+00 1.94 -3.534171533e+00 -3.534171533e+00 1.96 -3.671464009e+00 -3.671464009e+00 1.98 -3.787734163e+00 -3.787734163e+00 2.00 -3.884706269e+00 -3.884706269e+00 2.02 -3.963985867e+00 -3.963985867e+00 2.04 -4.027067214e+00 -4.027067214e+00 2.06 -4.075340302e+00 -4.075340302e+00 2.08 -4.110097456e+00 -4.110097456e+00 2.10 -4.132539559e+00 -4.132539559e+00 2.12 -4.143781891e+00 -4.143781891e+00 2.14 -4.144859632e+00 -4.144859632e+00 2.16 -4.136733036e+00 -4.136733036e+00 2.18 -4.120292284e+00 -4.120292284e+00 2.20 -4.096362063e+00 -4.096362063e+00 2.22 -4.065705850e+00 -4.065705850e+00 2.24 -4.029029949e+00 -4.029029949e+00 2.26 -3.986987273e+00 -3.986987273e+00 2.28 -3.940180897e+00 -3.940180897e+00 2.30 -3.889167399e+00 -3.889167399e+00 2.32 -3.834459981e+00 -3.834459981e+00 2.34 -3.776531412e+00 -3.776531412e+00 2.36 -3.715816773e+00 -3.715816773e+00 2.38 -3.652716039e+00 -3.652716039e+00 2.40 -3.587596500e+00 -3.587596500e+00 2.42 -3.520795020e+00 -3.520795020e+00 2.44 -3.452620162e+00 -3.452620162e+00 2.46 -3.383354174e+00 -3.383354174e+00 2.48 -3.313254846e+00 -3.313254846e+00 2.50 -3.242557251e+00 -3.242557251e+00 2.52 -3.171475372e+00 -3.171475372e+00 2.54 -3.100203623e+00 -3.100203623e+00 2.56 -3.028918272e+00 -3.028918272e+00 2.58 -2.957778769e+00 -2.957778769e+00 2.60 -2.886928991e+00 -2.886928991e+00 2.62 -2.816498398e+00 -2.816498398e+00 2.64 -2.746603116e+00 -2.746603116e+00 2.66 -2.677346950e+00 -2.677346950e+00 2.68 -2.608822325e+00 -2.608822325e+00 2.70 -2.541111162e+00 -2.541111162e+00 2.72 -2.474285703e+00 -2.474285703e+00 2.74 -2.408409269e+00 -2.408409269e+00 2.76 -2.343536976e+00 -2.343536976e+00 2.78 -2.279716391e+00 -2.279716391e+00 2.80 -2.216988152e+00 -2.216988152e+00 2.82 -2.155386543e+00 -2.155386543e+00 2.84 -2.094940021e+00 -2.094940021e+00 2.86 -2.035671715e+00 -2.035671715e+00 2.88 -1.977599887e+00 -1.977599887e+00 2.90 -1.920738356e+00 -1.920738356e+00 2.92 -1.865096894e+00 -1.865096894e+00 2.94 -1.810681598e+00 -1.810681598e+00 2.96 -1.757495226e+00 -1.757495226e+00 2.98 -1.705537514e+00 -1.705537514e+00 3.00 -1.654805471e+00 -1.654805471e+00 3.02 -1.605294312e+00 -1.605294312e+00 3.04 -1.557004451e+00 -1.557004451e+00 3.06 -1.509928568e+00 -1.509928568e+00 3.08 -1.464023029e+00 -1.464023029e+00 3.10 -1.419295663e+00 -1.419295663e+00 3.12 -1.375732521e+00 -1.375732521e+00 3.14 -1.333318019e+00 -1.333318019e+00 3.16 -1.292035505e+00 -1.292035505e+00 3.18 -1.251867402e+00 -1.251867402e+00 3.20 -1.212795337e+00 -1.212795337e+00 3.22 -1.174800260e+00 -1.174800260e+00 3.24 -1.137862552e+00 -1.137862552e+00 3.26 -1.101962126e+00 -1.101962126e+00 3.28 -1.067078520e+00 -1.067078520e+00 3.30 -1.033190974e+00 -1.033190974e+00 3.32 -1.000278512e+00 -1.000278512e+00 3.34 -9.683200071e-01 -9.683200071e-01 3.36 -9.372942456e-01 -9.372942456e-01 3.38 -9.071799830e-01 -9.071799830e-01 3.40 -8.779559955e-01 -8.779559955e-01 3.42 -8.496011256e-01 -8.496011256e-01 3.44 -8.220943243e-01 -8.220943243e-01 3.46 -7.954146877e-01 -7.954146877e-01 3.48 -7.695414905e-01 -7.695414905e-01 3.50 -7.444542155e-01 -7.444542155e-01 3.52 -7.201325798e-01 -7.201325798e-01 3.54 -6.965565578e-01 -6.965565578e-01 3.56 -6.737064018e-01 -6.737064018e-01 3.58 -6.515626590e-01 -6.515626590e-01 3.60 -6.301061876e-01 -6.301061876e-01 3.62 -6.093181689e-01 -6.093181689e-01 3.64 -5.891801189e-01 -5.891801189e-01 3.66 -5.696738973e-01 -5.696738973e-01 3.68 -5.507817151e-01 -5.507817151e-01 3.70 -5.324861400e-01 -5.324861400e-01 3.72 -5.147701017e-01 -5.147701017e-01 3.74 -4.976168946e-01 -4.976168946e-01 3.76 -4.810101800e-01 -4.810101800e-01 3.78 -4.649339874e-01 -4.649339874e-01 3.80 -4.493727141e-01 -4.493727141e-01 3.82 -4.343111251e-01 -4.343111251e-01 3.84 -4.197343509e-01 -4.197343509e-01 3.86 -4.056278858e-01 -4.056278858e-01 3.88 -3.919775848e-01 -3.919775848e-01 3.90 -3.787696603e-01 -3.787696603e-01 3.92 -3.659906784e-01 -3.659906784e-01 3.94 -3.536275540e-01 -3.536275540e-01 3.96 -3.416675470e-01 -3.416675470e-01 3.98 -3.300982566e-01 -3.300982566e-01 4.00 -3.189076163e-01 -3.189076163e-01 4.02 -3.080838884e-01 -3.080838884e-01 4.04 -2.976156582e-01 -2.976156582e-01 4.06 -2.874918279e-01 -2.874918279e-01 4.08 -2.777016110e-01 -2.777016110e-01 4.10 -2.682345255e-01 -2.682345255e-01 4.12 -2.590803883e-01 -2.590803883e-01 4.14 -2.502293084e-01 -2.502293084e-01 4.16 -2.416716807e-01 -2.416716807e-01 4.18 -2.333981797e-01 -2.333981797e-01 4.20 -2.253997529e-01 -2.253997529e-01 4.22 -2.176676147e-01 -2.176676147e-01 4.24 -2.101932394e-01 -2.101932394e-01 4.26 -2.028610149e-01 -2.028610149e-01 4.28 -1.934763367e-01 -1.934763367e-01 4.30 -1.740197492e-01 -1.740197492e-01 4.32 -1.257272991e-01 -1.257272991e-01 4.34 -9.561389884e-02 -9.561389884e-02 4.36 -9.253322840e-02 -9.253322840e-02 4.38 -8.955607669e-02 -8.955607669e-02 4.40 -8.667893893e-02 -8.667893893e-02 4.42 -8.389842540e-02 -8.389842540e-02 4.44 -8.121125794e-02 -8.121125794e-02 4.46 -7.861426670e-02 -7.861426670e-02 4.48 -7.610438681e-02 -7.610438681e-02 4.50 -7.367865520e-02 -7.367865520e-02 4.52 -7.133420753e-02 -7.133420753e-02 4.54 -6.906827507e-02 -6.906827507e-02 4.56 -6.687818181e-02 -6.687818181e-02 4.58 -6.476134150e-02 -6.476134150e-02 4.60 -6.271525487e-02 -6.271525487e-02 4.62 -6.073750687e-02 -6.073750687e-02 4.64 -5.882576397e-02 -5.882576397e-02 4.66 -5.697777162e-02 -5.697777162e-02 4.68 -5.519135162e-02 -5.519135162e-02 4.70 -5.346439975e-02 -5.346439975e-02 4.72 -5.179488330e-02 -5.179488330e-02 4.74 -5.018083881e-02 -5.018083881e-02 4.76 -4.862036975e-02 -4.862036975e-02 4.78 -4.711164435e-02 -4.711164435e-02 4.80 -4.565289347e-02 -4.565289347e-02 4.82 -4.424240854e-02 -4.424240854e-02 4.84 -4.287853954e-02 -4.287853954e-02 4.86 -4.155969303e-02 -4.155969303e-02 4.88 -4.028433031e-02 -4.028433031e-02 4.90 -3.905096557e-02 -3.905096557e-02 4.92 -3.793038270e-02 -3.793038270e-02 4.94 -3.776272806e-02 -3.776272806e-02 4.96 -3.912098032e-02 -3.912098032e-02 4.98 -3.278510088e-02 -3.278510088e-02 5.00 -9.184875892e-23 -9.207884436e-23 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 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0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00