# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = Ag2HPd # 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 1.657269177e+03 1.657269177e+03 1.06 1.533088620e+03 1.533088620e+03 1.08 1.416977614e+03 1.416977614e+03 1.10 1.307575972e+03 1.307575972e+03 1.12 1.205659725e+03 1.205659725e+03 1.14 1.110731710e+03 1.110731710e+03 1.16 1.020867722e+03 1.020867722e+03 1.18 9.352584425e+02 9.352584425e+02 1.20 8.533636084e+02 8.533636084e+02 1.22 7.751842098e+02 7.751842098e+02 1.24 7.005994398e+02 7.005994398e+02 1.26 6.297669775e+02 6.297669775e+02 1.28 5.635772941e+02 5.635772941e+02 1.30 5.022691345e+02 5.022691345e+02 1.32 4.452621056e+02 4.452621056e+02 1.34 3.918588264e+02 3.918588264e+02 1.36 3.417934018e+02 3.417934018e+02 1.38 2.954808452e+02 2.954808452e+02 1.40 2.530171301e+02 2.530171301e+02 1.42 2.136911713e+02 2.136911713e+02 1.44 1.770769792e+02 1.770769792e+02 1.46 1.431492082e+02 1.431492082e+02 1.48 1.111055586e+02 1.111055586e+02 1.50 8.072128200e+01 8.072128200e+01 1.52 5.249988474e+01 5.249988474e+01 1.54 3.723748800e+01 3.723748800e+01 1.56 3.292952508e+01 3.292952508e+01 1.58 3.057852220e+01 3.057852220e+01 1.60 2.861111657e+01 2.861111657e+01 1.62 2.677916530e+01 2.677916530e+01 1.64 2.501526562e+01 2.501526562e+01 1.66 2.331953871e+01 2.331953871e+01 1.68 2.170426805e+01 2.170426805e+01 1.70 2.017124367e+01 2.017124367e+01 1.72 1.871676802e+01 1.871676802e+01 1.74 1.733546293e+01 1.733546293e+01 1.76 1.602460090e+01 1.602460090e+01 1.78 1.478362567e+01 1.478362567e+01 1.80 1.361020849e+01 1.361020849e+01 1.82 1.250069216e+01 1.250069216e+01 1.84 1.145321406e+01 1.145321406e+01 1.86 1.046797457e+01 1.046797457e+01 1.88 9.548308969e+00 9.548308969e+00 1.90 8.684502587e+00 8.684502587e+00 1.92 7.870462116e+00 7.870462116e+00 1.94 7.098740379e+00 7.098740379e+00 1.96 6.364343047e+00 6.364343047e+00 1.98 5.661288986e+00 5.661288986e+00 2.00 4.993355311e+00 4.993355311e+00 2.02 4.362778636e+00 4.362778636e+00 2.04 3.770520671e+00 3.770520671e+00 2.06 3.217997313e+00 3.217997313e+00 2.08 2.704370764e+00 2.704370764e+00 2.10 2.224537409e+00 2.224537409e+00 2.12 1.776846835e+00 1.776846835e+00 2.14 1.359147055e+00 1.359147055e+00 2.16 9.687765512e-01 9.687765512e-01 2.18 6.043538159e-01 6.043538159e-01 2.20 2.646812366e-01 2.646812366e-01 2.22 -5.057753271e-02 -5.057753271e-02 2.24 -3.422177567e-01 -3.422177567e-01 2.26 -6.112115134e-01 -6.112115134e-01 2.28 -8.585362438e-01 -8.585362438e-01 2.30 -1.085322446e+00 -1.085322446e+00 2.32 -1.293001303e+00 -1.293001303e+00 2.34 -1.481429790e+00 -1.481429790e+00 2.36 -1.651482149e+00 -1.651482149e+00 2.38 -1.804135520e+00 -1.804135520e+00 2.40 -1.940395618e+00 -1.940395618e+00 2.42 -2.061311202e+00 -2.061311202e+00 2.44 -2.167118318e+00 -2.167118318e+00 2.46 -2.255074837e+00 -2.255074837e+00 2.48 -2.327448640e+00 -2.327448640e+00 2.50 -2.387214137e+00 -2.387214137e+00 2.52 -2.437312589e+00 -2.437312589e+00 2.54 -2.480342864e+00 -2.480342864e+00 2.56 -2.518187516e+00 -2.518187516e+00 2.58 -2.551700277e+00 -2.551700277e+00 2.60 -2.579933595e+00 -2.579933595e+00 2.62 -2.600327320e+00 -2.600327320e+00 2.64 -2.613239054e+00 -2.613239054e+00 2.66 -2.619225343e+00 -2.619225343e+00 2.68 -2.618780961e+00 -2.618780961e+00 2.70 -2.612295199e+00 -2.612295199e+00 2.72 -2.600165953e+00 -2.600165953e+00 2.74 -2.582910535e+00 -2.582910535e+00 2.76 -2.561125781e+00 -2.561125781e+00 2.78 -2.535433444e+00 -2.535433444e+00 2.80 -2.506355587e+00 -2.506355587e+00 2.82 -2.474110444e+00 -2.474110444e+00 2.84 -2.439045966e+00 -2.439045966e+00 2.86 -2.401549282e+00 -2.401549282e+00 2.88 -2.362002263e+00 -2.362002263e+00 2.90 -2.320782833e+00 -2.320782833e+00 2.92 -2.278260894e+00 -2.278260894e+00 2.94 -2.234788601e+00 -2.234788601e+00 2.96 -2.190688258e+00 -2.190688258e+00 2.98 -2.146242431e+00 -2.146242431e+00 3.00 -2.101689254e+00 -2.101689254e+00 3.02 -2.057222781e+00 -2.057222781e+00 3.04 -2.012995479e+00 -2.012995479e+00 3.06 -1.969122942e+00 -1.969122942e+00 3.08 -1.925690499e+00 -1.925690499e+00 3.10 -1.882717432e+00 -1.882717432e+00 3.12 -1.839832383e+00 -1.839832383e+00 3.14 -1.797078743e+00 -1.797078743e+00 3.16 -1.754604069e+00 -1.754604069e+00 3.18 -1.712680782e+00 -1.712680782e+00 3.20 -1.671654306e+00 -1.671654306e+00 3.22 -1.631908454e+00 -1.631908454e+00 3.24 -1.593863311e+00 -1.593863311e+00 3.26 -1.557976639e+00 -1.557976639e+00 3.28 -1.524434257e+00 -1.524434257e+00 3.30 -1.491010857e+00 -1.491010857e+00 3.32 -1.458084658e+00 -1.458084658e+00 3.34 -1.425686113e+00 -1.425686113e+00 3.36 -1.393854020e+00 -1.393854020e+00 3.38 -1.362629783e+00 -1.362629783e+00 3.40 -1.332054220e+00 -1.332054220e+00 3.42 -1.302162773e+00 -1.302162773e+00 3.44 -1.272980178e+00 -1.272980178e+00 3.46 -1.244516167e+00 -1.244516167e+00 3.48 -1.216763648e+00 -1.216763648e+00 3.50 -1.189700012e+00 -1.189700012e+00 3.52 -1.163291048e+00 -1.163291048e+00 3.54 -1.137496172e+00 -1.137496172e+00 3.56 -1.112273475e+00 -1.112273475e+00 3.58 -1.087583609e+00 -1.087583609e+00 3.60 -1.063392112e+00 -1.063392112e+00 3.62 -1.039670330e+00 -1.039670330e+00 3.64 -1.016395359e+00 -1.016395359e+00 3.66 -9.935494176e-01 -9.935494176e-01 3.68 -9.711190029e-01 -9.711190029e-01 3.70 -9.490935461e-01 -9.490935461e-01 3.72 -9.274631889e-01 -9.274631889e-01 3.74 -9.062180946e-01 -9.062180946e-01 3.76 -8.853484955e-01 -8.853484955e-01 3.78 -8.648447484e-01 -8.648447484e-01 3.80 -8.446974087e-01 -8.446974087e-01 3.82 -8.248973010e-01 -8.248973010e-01 3.84 -8.054355699e-01 -8.054355699e-01 3.86 -7.863037652e-01 -7.863037652e-01 3.88 -7.674939017e-01 -7.674939017e-01 3.90 -7.489985111e-01 -7.489985111e-01 3.92 -7.308107183e-01 -7.308107183e-01 3.94 -7.129242637e-01 -7.129242637e-01 3.96 -6.953335657e-01 -6.953335657e-01 3.98 -6.780337252e-01 -6.780337252e-01 4.00 -6.610205512e-01 -6.610205512e-01 4.02 -6.442905323e-01 -6.442905323e-01 4.04 -6.278275596e-01 -6.278275596e-01 4.06 -6.115884454e-01 -6.115884454e-01 4.08 -5.955797249e-01 -5.955797249e-01 4.10 -5.798138914e-01 -5.798138914e-01 4.12 -5.643042672e-01 -5.643042672e-01 4.14 -5.490640811e-01 -5.490640811e-01 4.16 -5.341055553e-01 -5.341055553e-01 4.18 -5.194391698e-01 -5.194391698e-01 4.20 -5.050729038e-01 -5.050729038e-01 4.22 -4.909639474e-01 -4.909639474e-01 4.24 -4.770697510e-01 -4.770697510e-01 4.26 -4.633960016e-01 -4.633960016e-01 4.28 -4.499450731e-01 -4.499450731e-01 4.30 -4.367092203e-01 -4.367092203e-01 4.32 -4.236638305e-01 -4.236638305e-01 4.34 -4.108080976e-01 -4.108080976e-01 4.36 -3.981423393e-01 -3.981423393e-01 4.38 -3.856685171e-01 -3.856685171e-01 4.40 -3.734191299e-01 -3.734191299e-01 4.42 -3.614025059e-01 -3.614025059e-01 4.44 -3.496133302e-01 -3.496133302e-01 4.46 -3.380430039e-01 -3.380430039e-01 4.48 -3.266800840e-01 -3.266800840e-01 4.50 -3.155109616e-01 -3.155109616e-01 4.52 -3.045209202e-01 -3.045209202e-01 4.54 -2.936953917e-01 -2.936953917e-01 4.56 -2.830211226e-01 -2.830211226e-01 4.58 -2.724869928e-01 -2.724869928e-01 4.60 -2.620845464e-01 -2.620845464e-01 4.62 -2.518077365e-01 -2.518077365e-01 4.64 -2.416532350e-01 -2.416532350e-01 4.66 -2.315840794e-01 -2.315840794e-01 4.68 -2.212087005e-01 -2.212087005e-01 4.70 -2.105373292e-01 -2.105373292e-01 4.72 -1.996734016e-01 -1.996734016e-01 4.74 -1.887336823e-01 -1.887336823e-01 4.76 -1.778427053e-01 -1.778427053e-01 4.78 -1.671270249e-01 -1.671270249e-01 4.80 -1.567095028e-01 -1.567095028e-01 4.82 -1.467038773e-01 -1.467038773e-01 4.84 -1.372098793e-01 -1.372098793e-01 4.86 -1.283091538e-01 -1.283091538e-01 4.88 -1.200620822e-01 -1.200620822e-01 4.90 -1.125062548e-01 -1.125062548e-01 4.92 -1.056557722e-01 -1.056557722e-01 4.94 -9.950162915e-02 -9.950162915e-02 4.96 -9.396847408e-02 -9.396847408e-02 4.98 -8.874909714e-02 -8.874909714e-02 5.00 -8.378002233e-02 -8.378002233e-02 5.02 -7.904300444e-02 -7.904300444e-02 5.04 -7.451925197e-02 -7.451925197e-02 5.06 -7.012516977e-02 -7.012516977e-02 5.08 -6.546709381e-02 -6.546709381e-02 5.10 -6.052095031e-02 -6.052095031e-02 5.12 -5.534950000e-02 -5.534950000e-02 5.14 -5.003352922e-02 -5.003352922e-02 5.16 -4.466264065e-02 -4.466264065e-02 5.18 -3.934108451e-02 -3.934108451e-02 5.20 -3.419249850e-02 -3.419249850e-02 5.22 -2.934169798e-02 -2.934169798e-02 5.24 -2.490775217e-02 -2.490775217e-02 5.26 -2.099643440e-02 -2.099643440e-02 5.28 -1.769233782e-02 -1.769233782e-02 5.30 -1.504985421e-02 -1.504985421e-02 5.32 -1.308177926e-02 -1.308177926e-02 5.34 -1.174384451e-02 -1.174384451e-02 5.36 -1.083696051e-02 -1.083696051e-02 5.38 -9.994639532e-03 -9.994639532e-03 5.40 -9.199597406e-03 -9.199597406e-03 5.42 -8.450252348e-03 -8.450252348e-03 5.44 -7.744902842e-03 -7.744902842e-03 5.46 -7.081802759e-03 -7.081802759e-03 5.48 -6.459174240e-03 -6.459174240e-03 5.50 -5.875225451e-03 -5.875225451e-03 5.52 -5.328172751e-03 -5.328172751e-03 5.54 -4.816266028e-03 -4.816266028e-03 5.56 -4.337815246e-03 -4.337815246e-03 5.58 -3.891215717e-03 -3.891215717e-03 5.60 -3.474969379e-03 -3.474969379e-03 5.62 -3.087699695e-03 -3.087699695e-03 5.64 -2.728158425e-03 -2.728158425e-03 5.66 -2.395223691e-03 -2.395223691e-03 5.68 -2.087889859e-03 -2.087889859e-03 5.70 -1.805250781e-03 -1.805250781e-03 5.72 -1.546478736e-03 -1.546478736e-03 5.74 -1.310801590e-03 -1.310801590e-03 5.76 -1.097480559e-03 -1.097480559e-03 5.78 -9.057905050e-04 -9.057905050e-04 5.80 -7.350040046e-04 -7.350040046e-04 5.82 -5.843797609e-04 -5.843797609e-04 5.84 -4.531553396e-04 -4.531553396e-04 5.86 -3.405437751e-04 -3.405437751e-04 5.88 -2.457333601e-04 -2.457333601e-04 5.90 -1.678898044e-04 -1.678898044e-04 5.92 -1.061599899e-04 -1.061599899e-04 5.94 -5.967665973e-05 -5.967665973e-05 5.96 -2.756348698e-05 -2.756348698e-05 5.98 -8.940252265e-06 -8.940252265e-06 6.00 -2.927050000e-06 -2.927050000e-06