# 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 = HNiV2 # 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 2024-11-27 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 2.493027802e+02 2.493027802e+02 1.00 2.333069505e+02 2.333069505e+02 1.02 2.182338053e+02 2.182338053e+02 1.04 2.040343392e+02 2.040343392e+02 1.06 1.906618980e+02 1.906618980e+02 1.08 1.780720860e+02 1.780720860e+02 1.10 1.662226742e+02 1.662226742e+02 1.12 1.550735101e+02 1.550735101e+02 1.14 1.445864313e+02 1.445864313e+02 1.16 1.347251804e+02 1.347251804e+02 1.18 1.254553220e+02 1.254553220e+02 1.20 1.167441634e+02 1.167441634e+02 1.22 1.085606767e+02 1.085606767e+02 1.24 1.008754242e+02 1.008754242e+02 1.26 9.366048579e+01 9.366048579e+01 1.28 8.688938918e+01 8.688938918e+01 1.30 8.053704273e+01 8.053704273e+01 1.32 7.457967058e+01 7.457967058e+01 1.34 6.899475024e+01 6.899475024e+01 1.36 6.376095284e+01 6.376095284e+01 1.38 5.885808545e+01 5.885808545e+01 1.40 5.426703594e+01 5.426703594e+01 1.42 4.996972009e+01 4.996972009e+01 1.44 4.594903077e+01 4.594903077e+01 1.46 4.218878947e+01 4.218878947e+01 1.48 3.867369981e+01 3.867369981e+01 1.50 3.538930307e+01 3.538930307e+01 1.52 3.232193580e+01 3.232193580e+01 1.54 2.945868919e+01 2.945868919e+01 1.56 2.678737035e+01 2.678737035e+01 1.58 2.429646545e+01 2.429646545e+01 1.60 2.197510438e+01 2.197510438e+01 1.62 1.981302723e+01 1.981302723e+01 1.64 1.780055227e+01 1.780055227e+01 1.66 1.592854549e+01 1.592854549e+01 1.68 1.418839159e+01 1.418839159e+01 1.70 1.257196635e+01 1.257196635e+01 1.72 1.107161043e+01 1.107161043e+01 1.74 9.680104360e+00 9.680104360e+00 1.76 8.390644839e+00 8.390644839e+00 1.78 7.196822176e+00 7.196822176e+00 1.80 6.092598913e+00 6.092598913e+00 1.82 5.072289464e+00 5.072289464e+00 1.84 4.130540835e+00 4.130540835e+00 1.86 3.262314329e+00 3.262314329e+00 1.88 2.462868159e+00 2.462868159e+00 1.90 1.727740996e+00 1.727740996e+00 1.92 1.052736361e+00 1.052736361e+00 1.94 4.339078122e-01 4.339078122e-01 1.96 -1.324550527e-01 -1.324550527e-01 1.98 -6.498398869e-01 -6.498398869e-01 2.00 -1.121524174e+00 -1.121524174e+00 2.02 -1.550587116e+00 -1.550587116e+00 2.04 -1.939920922e+00 -1.939920922e+00 2.06 -2.292241465e+00 -2.292241465e+00 2.08 -2.610098364e+00 -2.610098364e+00 2.10 -2.895884541e+00 -2.895884541e+00 2.12 -3.151845237e+00 -3.151845237e+00 2.14 -3.380086545e+00 -3.380086545e+00 2.16 -3.582583484e+00 -3.582583484e+00 2.18 -3.761187612e+00 -3.761187612e+00 2.20 -3.917634232e+00 -3.917634232e+00 2.22 -4.053549204e+00 -4.053549204e+00 2.24 -4.170455357e+00 -4.170455357e+00 2.26 -4.269778572e+00 -4.269778572e+00 2.28 -4.352853506e+00 -4.352853506e+00 2.30 -4.420928996e+00 -4.420928996e+00 2.32 -4.475173176e+00 -4.475173176e+00 2.34 -4.516678282e+00 -4.516678282e+00 2.36 -4.546465202e+00 -4.546465202e+00 2.38 -4.565487766e+00 -4.565487766e+00 2.40 -4.574636780e+00 -4.574636780e+00 2.42 -4.574743845e+00 -4.574743845e+00 2.44 -4.566584952e+00 -4.566584952e+00 2.46 -4.550883861e+00 -4.550883861e+00 2.48 -4.528315305e+00 -4.528315305e+00 2.50 -4.499507988e+00 -4.499507988e+00 2.52 -4.465047427e+00 -4.465047427e+00 2.54 -4.425478617e+00 -4.425478617e+00 2.56 -4.381308546e+00 -4.381308546e+00 2.58 -4.333008563e+00 -4.333008563e+00 2.60 -4.281016609e+00 -4.281016609e+00 2.62 -4.225739308e+00 -4.225739308e+00 2.64 -4.167553949e+00 -4.167553949e+00 2.66 -4.106810341e+00 -4.106810341e+00 2.68 -4.043832557e+00 -4.043832557e+00 2.70 -3.978920585e+00 -3.978920585e+00 2.72 -3.912351866e+00 -3.912351866e+00 2.74 -3.844382755e+00 -3.844382755e+00 2.76 -3.775249883e+00 -3.775249883e+00 2.78 -3.705171444e+00 -3.705171444e+00 2.80 -3.634348398e+00 -3.634348398e+00 2.82 -3.562965611e+00 -3.562965611e+00 2.84 -3.491192916e+00 -3.491192916e+00 2.86 -3.419186113e+00 -3.419186113e+00 2.88 -3.347087914e+00 -3.347087914e+00 2.90 -3.275028817e+00 -3.275028817e+00 2.92 -3.203127941e+00 -3.203127941e+00 2.94 -3.131493798e+00 -3.131493798e+00 2.96 -3.060225026e+00 -3.060225026e+00 2.98 -2.989411066e+00 -2.989411066e+00 3.00 -2.919132812e+00 -2.919132812e+00 3.02 -2.849463206e+00 -2.849463206e+00 3.04 -2.780467812e+00 -2.780467812e+00 3.06 -2.712205324e+00 -2.712205324e+00 3.08 -2.644728037e+00 -2.644728037e+00 3.10 -2.578082405e+00 -2.578082405e+00 3.12 -2.512309391e+00 -2.512309391e+00 3.14 -2.447444894e+00 -2.447444894e+00 3.16 -2.383520133e+00 -2.383520133e+00 3.18 -2.320561999e+00 -2.320561999e+00 3.20 -2.258593392e+00 -2.258593392e+00 3.22 -2.197633528e+00 -2.197633528e+00 3.24 -2.137698233e+00 -2.137698233e+00 3.26 -2.078800211e+00 -2.078800211e+00 3.28 -2.020949298e+00 -2.020949298e+00 3.30 -1.964152704e+00 -1.964152704e+00 3.32 -1.908415227e+00 -1.908415227e+00 3.34 -1.853739463e+00 -1.853739463e+00 3.36 -1.800125999e+00 -1.800125999e+00 3.38 -1.747573589e+00 -1.747573589e+00 3.40 -1.696079324e+00 -1.696079324e+00 3.42 -1.645638788e+00 -1.645638788e+00 3.44 -1.596246198e+00 -1.596246198e+00 3.46 -1.547894544e+00 -1.547894544e+00 3.48 -1.500575711e+00 -1.500575711e+00 3.50 -1.454280598e+00 -1.454280598e+00 3.52 -1.408999222e+00 -1.408999222e+00 3.54 -1.364720824e+00 -1.364720824e+00 3.56 -1.321433953e+00 -1.321433953e+00 3.58 -1.279126563e+00 -1.279126563e+00 3.60 -1.237786084e+00 -1.237786084e+00 3.62 -1.197399497e+00 -1.197399497e+00 3.64 -1.157953407e+00 -1.157953407e+00 3.66 -1.119434099e+00 -1.119434099e+00 3.68 -1.081827599e+00 -1.081827599e+00 3.70 -1.045119727e+00 -1.045119727e+00 3.72 -1.009296146e+00 -1.009296146e+00 3.74 -9.743424030e-01 -9.743424030e-01 3.76 -9.402439745e-01 -9.402439745e-01 3.78 -9.069863004e-01 -9.069863004e-01 3.80 -8.745548186e-01 -8.745548186e-01 3.82 -8.429349958e-01 -8.429349958e-01 3.84 -8.121123546e-01 -8.121123546e-01 3.86 -7.820724987e-01 -7.820724987e-01 3.88 -7.528011347e-01 -7.528011347e-01 3.90 -7.242840918e-01 -7.242840918e-01 3.92 -6.965073394e-01 -6.965073394e-01 3.94 -6.694570023e-01 -6.694570023e-01 3.96 -6.431193737e-01 -6.431193737e-01 3.98 -6.174809264e-01 -6.174809264e-01 4.00 -5.925283226e-01 -5.925283226e-01 4.02 -5.682484213e-01 -5.682484213e-01 4.04 -5.446282850e-01 -5.446282850e-01 4.06 -5.216551838e-01 -5.216551838e-01 4.08 -4.993165993e-01 -4.993165993e-01 4.10 -4.776002263e-01 -4.776002263e-01 4.12 -4.564939739e-01 -4.564939739e-01 4.14 -4.359859652e-01 -4.359859652e-01 4.16 -4.160645358e-01 -4.160645358e-01 4.18 -3.967182320e-01 -3.967182320e-01 4.20 -3.779358070e-01 -3.779358070e-01 4.22 -3.597062179e-01 -3.597062179e-01 4.24 -3.420186203e-01 -3.420186203e-01 4.26 -3.246354440e-01 -3.246354440e-01 4.28 -3.030176452e-01 -3.030176452e-01 4.30 -2.648301460e-01 -2.648301460e-01 4.32 -2.060312749e-01 -2.060312749e-01 4.34 -1.802223955e-01 -1.802223955e-01 4.36 -1.686243984e-01 -1.686243984e-01 4.38 -1.574200533e-01 -1.574200533e-01 4.40 -1.466004949e-01 -1.466004949e-01 4.42 -1.361569954e-01 -1.361569954e-01 4.44 -1.260809589e-01 -1.260809589e-01 4.46 -1.163639173e-01 -1.163639173e-01 4.48 -1.069975261e-01 -1.069975261e-01 4.50 -9.797355973e-02 -9.797355973e-02 4.52 -8.928390780e-02 -8.928390780e-02 4.54 -8.092057104e-02 -8.092057104e-02 4.56 -7.287565774e-02 -7.287565774e-02 4.58 -6.514138023e-02 -6.514138023e-02 4.60 -5.771005179e-02 -5.771005179e-02 4.62 -5.057408373e-02 -5.057408373e-02 4.64 -4.372598275e-02 -4.372598275e-02 4.66 -3.715834869e-02 -3.715834869e-02 4.68 -3.086387243e-02 -3.086387243e-02 4.70 -2.483533424e-02 -2.483533424e-02 4.72 -1.906560236e-02 -1.906560236e-02 4.74 -1.354763189e-02 -1.354763189e-02 4.76 -8.274464019e-03 -8.274464019e-03 4.78 -3.239225520e-03 -3.239225520e-03 4.80 1.564871475e-03 1.564871475e-03 4.82 6.144529376e-03 6.144529376e-03 4.84 1.050636481e-02 1.050636481e-02 4.86 1.465690805e-02 1.465690805e-02 4.88 1.860260215e-02 1.860260215e-02 4.90 2.234980195e-02 2.234980195e-02 4.92 2.574433082e-02 2.574433082e-02 4.94 2.664622705e-02 2.664622705e-02 4.96 1.989354141e-02 1.989354141e-02 4.98 4.494458688e-03 4.494458688e-03 5.00 -1.212241756e-22 -1.236978352e-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 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 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