# 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-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = AgH # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 9.477485075e+01 9.477485075e+01 nan nan 0.84 nan nan nan nan 8.578442654e+01 8.578442654e+01 nan nan 0.86 nan nan nan nan 7.769626496e+01 7.769626496e+01 nan nan 0.88 nan nan nan nan 7.046780033e+01 7.046780033e+01 nan nan 0.90 nan nan nan nan 6.399771305e+01 6.399771305e+01 nan nan 0.92 1.046526826e+02 1.046526826e+02 nan nan 5.821813255e+01 5.821813255e+01 nan nan 0.94 9.565494254e+01 9.565494254e+01 nan nan 5.298268709e+01 5.298268709e+01 nan nan 0.96 8.751509020e+01 8.751509020e+01 nan nan 4.830471401e+01 4.830471401e+01 nan nan 0.98 8.008800836e+01 8.008800836e+01 nan nan 4.409069774e+01 4.409069774e+01 nan nan 1.00 7.328233816e+01 7.328233816e+01 nan nan 4.023995865e+01 4.023995865e+01 nan nan 1.02 6.713604310e+01 6.713604310e+01 nan nan 3.677386519e+01 3.677386519e+01 nan nan 1.04 6.166209237e+01 6.166209237e+01 9.071747702e+01 9.071747702e+01 3.360997803e+01 3.360997803e+01 9.976466448e+01 9.976466448e+01 1.06 5.670084981e+01 5.670084981e+01 8.368068270e+01 8.368068270e+01 3.074729916e+01 3.074729916e+01 9.219683144e+01 9.219683144e+01 1.08 5.211513790e+01 5.211513790e+01 7.743105149e+01 7.743105149e+01 2.822925913e+01 2.822925913e+01 8.528300194e+01 8.528300194e+01 1.10 4.793831549e+01 4.793831549e+01 7.169546748e+01 7.169546748e+01 2.592193092e+01 2.592193092e+01 7.890131583e+01 7.890131583e+01 1.12 4.413559435e+01 4.413559435e+01 6.626452342e+01 6.626452342e+01 2.374905631e+01 2.374905631e+01 7.304940546e+01 7.304940546e+01 1.14 4.064578591e+01 4.064578591e+01 6.123636074e+01 6.123636074e+01 2.176288392e+01 2.176288392e+01 6.770571904e+01 6.770571904e+01 1.16 3.754353140e+01 3.754353140e+01 5.671127615e+01 5.671127615e+01 2.000654686e+01 2.000654686e+01 6.275895473e+01 6.275895473e+01 1.18 3.470035559e+01 3.470035559e+01 5.255164443e+01 5.255164443e+01 1.841601974e+01 1.841601974e+01 5.820135719e+01 5.820135719e+01 1.20 3.199957708e+01 3.199957708e+01 4.865803770e+01 4.865803770e+01 1.694987180e+01 1.694987180e+01 5.401308539e+01 5.401308539e+01 1.22 2.947567993e+01 2.947567993e+01 4.502309346e+01 4.502309346e+01 1.559440949e+01 1.559440949e+01 5.013693594e+01 5.013693594e+01 1.24 2.716065037e+01 2.716065037e+01 4.167988808e+01 4.167988808e+01 1.435387783e+01 1.435387783e+01 4.652339732e+01 4.652339732e+01 1.26 2.502338670e+01 2.502338670e+01 3.863785308e+01 3.863785308e+01 1.320910600e+01 1.320910600e+01 4.322146294e+01 4.322146294e+01 1.28 2.305545337e+01 2.305545337e+01 3.583806805e+01 3.583806805e+01 1.206664083e+01 1.206664083e+01 4.023018548e+01 4.023018548e+01 1.30 2.126070200e+01 2.126070200e+01 3.322404116e+01 3.322404116e+01 1.091077411e+01 1.091077411e+01 3.748937011e+01 3.748937011e+01 1.32 1.965530666e+01 1.965530666e+01 3.077708027e+01 3.077708027e+01 9.756456463e+00 9.756456463e+00 3.491898412e+01 3.491898412e+01 1.34 1.819300217e+01 1.819300217e+01 2.852004544e+01 2.852004544e+01 8.639350240e+00 8.639350240e+00 3.249423168e+01 3.249423168e+01 1.36 1.683148072e+01 1.683148072e+01 2.644175411e+01 2.644175411e+01 7.572105362e+00 7.572105362e+00 3.023623391e+01 3.023623391e+01 1.38 1.556073370e+01 1.556073370e+01 2.456787705e+01 2.456787705e+01 6.584579463e+00 6.584579463e+00 2.815274616e+01 2.815274616e+01 1.40 1.439156159e+01 1.439156159e+01 2.290362287e+01 2.290362287e+01 5.689759319e+00 5.689759319e+00 2.622876441e+01 2.622876441e+01 1.42 1.333008168e+01 1.333008168e+01 2.137193740e+01 2.137193740e+01 4.853023360e+00 4.853023360e+00 2.446195476e+01 2.446195476e+01 1.44 1.234922464e+01 1.234922464e+01 1.990353721e+01 1.990353721e+01 4.049093610e+00 4.049093610e+00 2.283612796e+01 2.283612796e+01 1.46 1.138014639e+01 1.138014639e+01 1.847953687e+01 1.847953687e+01 3.277920408e+00 3.277920408e+00 2.133000225e+01 2.133000225e+01 1.48 1.041012825e+01 1.041012825e+01 1.715790277e+01 1.715790277e+01 2.569385660e+00 2.569385660e+00 1.991472401e+01 1.991472401e+01 1.50 9.427760665e+00 9.427760665e+00 1.594173903e+01 1.594173903e+01 1.921990131e+00 1.921990131e+00 1.858735610e+01 1.858735610e+01 1.52 8.466645517e+00 8.466645517e+00 1.481726410e+01 1.481726410e+01 1.333968943e+00 1.333968943e+00 1.737376519e+01 1.737376519e+01 1.54 7.540660518e+00 7.540660518e+00 1.377492517e+01 1.377492517e+01 8.057465264e-01 8.057465264e-01 1.627099358e+01 1.627099358e+01 1.56 6.660959238e+00 6.660959238e+00 1.280824683e+01 1.280824683e+01 3.393859241e-01 3.393859241e-01 1.525515534e+01 1.525515534e+01 1.58 5.863844051e+00 5.863844051e+00 1.191335756e+01 1.191335756e+01 -5.241615637e-02 -5.241615637e-02 1.431514883e+01 1.431514883e+01 1.60 5.131754779e+00 5.131754779e+00 1.105436395e+01 1.105436395e+01 -3.859403890e-01 -3.859403890e-01 1.341952044e+01 1.341952044e+01 1.62 4.435156364e+00 4.435156364e+00 1.020371541e+01 1.020371541e+01 -6.793904818e-01 -6.793904818e-01 1.252222110e+01 1.252222110e+01 1.64 3.751577319e+00 3.751577319e+00 9.350865777e+00 9.350865777e+00 -9.459334216e-01 -9.459334216e-01 1.162382537e+01 1.162382537e+01 1.66 3.081033826e+00 3.081033826e+00 8.503136488e+00 8.503136488e+00 -1.189352337e+00 -1.189352337e+00 1.073372444e+01 1.073372444e+01 1.68 2.454057872e+00 2.454057872e+00 7.695267066e+00 7.695267066e+00 -1.398332540e+00 -1.398332540e+00 9.866627690e+00 9.866627690e+00 1.70 1.874066575e+00 1.874066575e+00 6.931350872e+00 6.931350872e+00 -1.575660512e+00 -1.575660512e+00 9.029878154e+00 9.029878154e+00 1.72 1.336987420e+00 1.336987420e+00 6.207813128e+00 6.207813128e+00 -1.727000248e+00 -1.727000248e+00 8.237254119e+00 8.237254119e+00 1.74 8.440009598e-01 8.440009598e-01 5.524024959e+00 5.524024959e+00 -1.856574415e+00 -1.856574415e+00 7.500094073e+00 7.500094073e+00 1.76 3.960718366e-01 3.960718366e-01 4.880780432e+00 4.880780432e+00 -1.967083032e+00 -1.967083032e+00 6.806813514e+00 6.806813514e+00 1.78 -7.490119883e-03 -7.490119883e-03 4.278917699e+00 4.278917699e+00 -2.060281940e+00 -2.060281940e+00 6.146877740e+00 6.146877740e+00 1.80 -3.703688179e-01 -3.703688179e-01 3.715963061e+00 3.715963061e+00 -2.137980778e+00 -2.137980778e+00 5.525703597e+00 5.525703597e+00 1.82 -6.973444122e-01 -6.973444122e-01 3.187003697e+00 3.187003697e+00 -2.201574536e+00 -2.201574536e+00 4.942442756e+00 4.942442756e+00 1.84 -9.898019082e-01 -9.898019082e-01 2.691314969e+00 2.691314969e+00 -2.252782022e+00 -2.252782022e+00 4.398358247e+00 4.398358247e+00 1.86 -1.248945379e+00 -1.248945379e+00 2.234432893e+00 2.234432893e+00 -2.290558030e+00 -2.290558030e+00 3.884652037e+00 3.884652037e+00 1.88 -1.476179061e+00 -1.476179061e+00 1.833528798e+00 1.833528798e+00 -2.307741089e+00 -2.307741089e+00 3.391613024e+00 3.391613024e+00 1.90 -1.673375473e+00 -1.673375473e+00 1.476291079e+00 1.476291079e+00 -2.311010232e+00 -2.311010232e+00 2.916889658e+00 2.916889658e+00 1.92 -1.843293566e+00 -1.843293566e+00 1.144946475e+00 1.144946475e+00 -2.307806202e+00 -2.307806202e+00 2.470756828e+00 2.470756828e+00 1.94 -1.988721641e+00 -1.988721641e+00 8.254940569e-01 8.254940569e-01 -2.304784982e+00 -2.304784982e+00 2.054731045e+00 2.054731045e+00 1.96 -2.112650764e+00 -2.112650764e+00 5.096776700e-01 5.096776700e-01 -2.306108177e+00 -2.306108177e+00 1.666823426e+00 1.666823426e+00 1.98 -2.218306695e+00 -2.218306695e+00 1.986675375e-01 1.986675375e-01 -2.310763702e+00 -2.310763702e+00 1.305643860e+00 1.305643860e+00 2.00 -2.309037258e+00 -2.309037258e+00 -9.329748219e-02 -9.329748219e-02 -2.311717842e+00 -2.311717842e+00 9.698347797e-01 9.698347797e-01 2.02 -2.387477586e+00 -2.387477586e+00 -3.659493256e-01 -3.659493256e-01 -2.308901114e+00 -2.308901114e+00 6.577816030e-01 6.577816030e-01 2.04 -2.455032410e+00 -2.455032410e+00 -6.207821977e-01 -6.207821977e-01 -2.302450347e+00 -2.302450347e+00 3.727604116e-01 3.727604116e-01 2.06 -2.512782543e+00 -2.512782543e+00 -8.571331605e-01 -8.571331605e-01 -2.292578480e+00 -2.292578480e+00 1.137717840e-01 1.137717840e-01 2.08 -2.561601390e+00 -2.561601390e+00 -1.074666985e+00 -1.074666985e+00 -2.279641197e+00 -2.279641197e+00 -1.253708542e-01 -1.253708542e-01 2.10 -2.590063348e+00 -2.590063348e+00 -1.274401623e+00 -1.274401623e+00 -2.264123460e+00 -2.264123460e+00 -3.495862189e-01 -3.495862189e-01 2.12 -2.593442648e+00 -2.593442648e+00 -1.457166460e+00 -1.457166460e+00 -2.246547814e+00 -2.246547814e+00 -5.626641656e-01 -5.626641656e-01 2.14 -2.582468971e+00 -2.582468971e+00 -1.624403032e+00 -1.624403032e+00 -2.227222138e+00 -2.227222138e+00 -7.669638510e-01 -7.669638510e-01 2.16 -2.568012331e+00 -2.568012331e+00 -1.778159063e+00 -1.778159063e+00 -2.206046305e+00 -2.206046305e+00 -9.607903749e-01 -9.607903749e-01 2.18 -2.558968252e+00 -2.558968252e+00 -1.919406028e+00 -1.919406028e+00 -2.183182433e+00 -2.183182433e+00 -1.136348277e+00 -1.136348277e+00 2.20 -2.560669545e+00 -2.560669545e+00 -2.048946636e+00 -2.048946636e+00 -2.158630309e+00 -2.158630309e+00 -1.296537328e+00 -1.296537328e+00 2.22 -2.573498851e+00 -2.573498851e+00 -2.167421673e+00 -2.167421673e+00 -2.132096921e+00 -2.132096921e+00 -1.445485646e+00 -1.445485646e+00 2.24 -2.585466776e+00 -2.585466776e+00 -2.275223187e+00 -2.275223187e+00 -2.103886677e+00 -2.103886677e+00 -1.586377961e+00 -1.586377961e+00 2.26 -2.593188470e+00 -2.593188470e+00 -2.372690120e+00 -2.372690120e+00 -2.074396706e+00 -2.074396706e+00 -1.721372938e+00 -1.721372938e+00 2.28 -2.597011212e+00 -2.597011212e+00 -2.460159692e+00 -2.460159692e+00 -2.044001433e+00 -2.044001433e+00 -1.851485128e+00 -1.851485128e+00 2.30 -2.597028569e+00 -2.597028569e+00 -2.537961989e+00 -2.537961989e+00 -2.012989779e+00 -2.012989779e+00 -1.975276129e+00 -1.975276129e+00 2.32 -2.593361469e+00 -2.593361469e+00 -2.606405283e+00 -2.606405283e+00 -1.981522571e+00 -1.981522571e+00 -2.089298745e+00 -2.089298745e+00 2.34 -2.586215149e+00 -2.586215149e+00 -2.665745592e+00 -2.665745592e+00 -1.949323804e+00 -1.949323804e+00 -2.193688940e+00 -2.193688940e+00 2.36 -2.575871990e+00 -2.575871990e+00 -2.716192902e+00 -2.716192902e+00 -1.916277312e+00 -1.916277312e+00 -2.288795194e+00 -2.288795194e+00 2.38 -2.562641831e+00 -2.562641831e+00 -2.757970611e+00 -2.757970611e+00 -1.882473580e+00 -1.882473580e+00 -2.374550873e+00 -2.374550873e+00 2.40 -2.546739897e+00 -2.546739897e+00 -2.791387136e+00 -2.791387136e+00 -1.848022964e+00 -1.848022964e+00 -2.450861371e+00 -2.450861371e+00 2.42 -2.527799091e+00 -2.527799091e+00 -2.816882252e+00 -2.816882252e+00 -1.813050071e+00 -1.813050071e+00 -2.517702521e+00 -2.517702521e+00 2.44 -2.505755640e+00 -2.505755640e+00 -2.832015499e+00 -2.832015499e+00 -1.776162973e+00 -1.776162973e+00 -2.575125588e+00 -2.575125588e+00 2.46 -2.480744198e+00 -2.480744198e+00 -2.825968127e+00 -2.825968127e+00 -1.731746758e+00 -1.731746758e+00 -2.623198292e+00 -2.623198292e+00 2.48 -2.452963334e+00 -2.452963334e+00 -2.803006274e+00 -2.803006274e+00 -1.681806595e+00 -1.681806595e+00 -2.662223195e+00 -2.662223195e+00 2.50 -2.422658345e+00 -2.422658345e+00 -2.769993638e+00 -2.769993638e+00 -1.629648062e+00 -1.629648062e+00 -2.692715208e+00 -2.692715208e+00 2.52 -2.390107043e+00 -2.390107043e+00 -2.733704913e+00 -2.733704913e+00 -1.578491217e+00 -1.578491217e+00 -2.715222909e+00 -2.715222909e+00 2.54 -2.355423841e+00 -2.355423841e+00 -2.699693721e+00 -2.699693721e+00 -1.531001698e+00 -1.531001698e+00 -2.730189973e+00 -2.730189973e+00 2.56 -2.318518211e+00 -2.318518211e+00 -2.671534322e+00 -2.671534322e+00 -1.488960375e+00 -1.488960375e+00 -2.737858043e+00 -2.737858043e+00 2.58 -2.279779513e+00 -2.279779513e+00 -2.651103553e+00 -2.651103553e+00 -1.453102350e+00 -1.453102350e+00 -2.738829772e+00 -2.738829772e+00 2.60 -2.239651387e+00 -2.239651387e+00 -2.635206896e+00 -2.635206896e+00 -1.421596548e+00 -1.421596548e+00 -2.733670445e+00 -2.733670445e+00 2.62 -2.198566017e+00 -2.198566017e+00 -2.615946449e+00 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