# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H # implementation = 2011--Ko-W-S--Al-H--LAMMPS--ipr1 # composition = AlH3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 5.206963882e+01 nan nan 0.88 4.718017634e+01 nan nan 0.90 4.271049508e+01 nan nan 0.92 3.862498425e+01 nan nan 0.94 3.489109154e+01 4.394184270e+01 nan 0.96 3.147905767e+01 4.017162105e+01 4.965259750e+01 0.98 2.836167385e+01 3.668864214e+01 4.544973149e+01 1.00 2.551405998e+01 3.347186136e+01 4.156888214e+01 1.02 2.291346197e+01 3.050175010e+01 3.798601955e+01 1.04 2.053906679e+01 2.776018955e+01 3.467888988e+01 1.06 1.837183361e+01 2.523037120e+01 3.162688606e+01 1.08 1.639433964e+01 2.289670386e+01 2.881092754e+01 1.10 1.459063962e+01 2.074472691e+01 2.621334849e+01 1.12 1.294613763e+01 1.876102928e+01 2.381779400e+01 1.14 1.144747013e+01 1.693317415e+01 2.160912372e+01 1.16 1.008239943e+01 1.524962866e+01 1.957332235e+01 1.18 8.839716489e+00 1.369969870e+01 1.769741670e+01 1.20 7.709152330e+00 1.227346819e+01 1.596939868e+01 1.22 6.681297258e+00 1.096174269e+01 1.437815393e+01 1.24 5.747527239e+00 9.755997033e+00 1.291339567e+01 1.26 4.899936734e+00 8.648326782e+00 1.156560333e+01 1.28 4.131277480e+00 7.631403081e+00 1.032596573e+01 1.30 3.434902642e+00 6.698430853e+00 9.186328412e+00 1.32 2.804715862e+00 5.843110001e+00 8.139144793e+00 1.34 2.235124776e+00 5.059599440e+00 7.177430964e+00 1.36 1.720998597e+00 4.342483750e+00 6.294723789e+00 1.38 1.257629384e+00 3.686742262e+00 5.485042093e+00 1.40 8.406966798e-01 3.087720404e+00 4.742850712e+00 1.42 4.662352149e-01 2.541103144e+00 4.063027210e+00 1.44 1.306053941e-01 2.042890377e+00 3.440831055e+00 1.46 -1.695336763e-01 1.589374104e+00 2.871875074e+00 1.48 -4.372488518e-01 1.177117290e+00 2.352099045e+00 1.50 -6.753555065e-01 8.029342570e-01 1.877745238e+00 1.52 -8.864381728e-01 4.638725151e-01 1.445335794e+00 1.54 -1.072869435e+00 1.571959143e-01 1.051651789e+00 1.56 -1.236827228e+00 -1.196309746e-01 6.937138676e-01 1.58 -1.380310686e+00 -3.689573419e-01 3.687643328e-01 1.60 -1.505154665e+00 -5.929595707e-01 7.425058123e-02 1.62 -1.613043059e+00 -7.936536923e-01 -1.921902151e-01 1.64 -1.705521006e+00 -9.729069409e-01 -4.327452697e-01 1.66 -1.784006096e+00 -1.132448472e+00 -6.494392741e-01 1.68 -1.849798655e+00 -1.273879306e+00 -8.441465005e-01 1.70 -1.904091180e+00 -1.398681557e+00 -1.018601989e+00 1.72 -1.947977016e+00 -1.508226995e+00 -1.174411887e+00 1.74 -1.982458318e+00 -1.603784993e+00 -1.313063011e+00 1.76 -2.008453381e+00 -1.686529904e+00 -1.435931679e+00 1.78 -2.026803364e+00 -1.757547911e+00 -1.544291881e+00 1.80 -2.038278485e+00 -1.817843382e+00 -1.639322830e+00 1.82 -2.043583715e+00 -1.868344778e+00 -1.722115944e+00 1.84 -2.043364020e+00 -1.909910130e+00 -1.793681303e+00 1.86 -2.038209177e+00 -1.943332132e+00 -1.854953622e+00 1.88 -2.028658219e+00 -1.969342871e+00 -1.906797775e+00 1.90 -2.015203519e+00 -1.988618215e+00 -1.950013904e+00 1.92 -1.998294551e+00 -2.001781891e+00 -1.985342153e+00 1.94 -1.978341357e+00 -2.009409278e+00 -2.013467047e+00 1.96 -1.955717738e+00 -2.012030923e+00 -2.035021540e+00 1.98 -1.930764193e+00 -2.010135808e+00 -2.050590776e+00 2.00 -1.903790628e+00 -2.004174393e+00 -2.060715561e+00 2.02 -1.875078848e+00 -1.994561428e+00 -2.065895589e+00 2.04 -1.844884857e+00 -1.981678582e+00 -2.066592426e+00 2.06 -1.813440971e+00 -1.965876871e+00 -2.063232277e+00 2.08 -1.780957773e+00 -1.947478920e+00 -2.056208556e+00 2.10 -1.747625905e+00 -1.926781064e+00 -2.045884262e+00 2.12 -1.713617723e+00 -1.904055298e+00 -2.032594187e+00 2.14 -1.679088821e+00 -1.879551084e+00 -2.016646969e+00 2.16 -1.644179433e+00 -1.853497041e+00 -1.998326988e+00 2.18 -1.609015726e+00 -1.826102497e+00 -1.977896131e+00 2.20 -1.573710988e+00 -1.797558948e+00 -1.955595433e+00 2.22 -1.538366724e+00 -1.768041396e+00 -1.931646592e+00 2.24 -1.503073662e+00 -1.737709604e+00 -1.906253388e+00 2.26 -1.467912678e+00 -1.706709251e+00 -1.879602988e+00 2.28 -1.432955657e+00 -1.675173014e+00 -1.851867169e+00 2.30 -1.398266265e+00 -1.643221558e+00 -1.823203446e+00 2.32 -1.363900681e+00 -1.610964472e+00 -1.793756122e+00 2.34 -1.329908255e+00 -1.578501119e+00 -1.763657268e+00 2.36 -1.296332115e+00 -1.545921437e+00 -1.733027630e+00 2.38 -1.263209732e+00 -1.513306679e+00 -1.701977465e+00 2.40 -1.230573431e+00 -1.480730093e+00 -1.670607332e+00 2.42 -1.198450863e+00 -1.448257561e+00 -1.639008815e+00 2.44 -1.166865438e+00 -1.415948186e+00 -1.607265197e+00 2.46 -1.135836724e+00 -1.383854833e+00 -1.575452091e+00 2.48 -1.105380809e+00 -1.352024638e+00 -1.543638022e+00 2.50 -1.075510638e+00 -1.320499473e+00 -1.511884966e+00 2.52 -1.046236316e+00 -1.289316380e+00 -1.480248855e+00 2.54 -1.017565392e+00 -1.258507967e+00 -1.448780042e+00 2.56 -9.895031109e-01 -1.228102784e+00 -1.417523735e+00 2.58 -9.620526542e-01 -1.198125659e+00 -1.386520400e+00 2.60 -9.352153500e-01 -1.168598020e+00 -1.355806135e+00 2.62 -9.089908720e-01 -1.139538185e+00 -1.325413011e+00 2.64 -8.833774177e-01 -1.110961631e+00 -1.295369400e+00 2.66 -8.583718728e-01 -1.082881247e+00 -1.265700270e+00 2.68 -8.339699599e-01 -1.055307561e+00 -1.236427461e+00 2.70 -8.101663736e-01 -1.028248956e+00 -1.207569943e+00 2.72 -7.869549109e-01 -1.001711863e+00 -1.179144051e+00 2.74 -7.643285786e-01 -9.757009451e-01 -1.151163706e+00 2.76 -7.422796923e-01 -9.502192617e-01 -1.123640621e+00 2.78 -7.207999772e-01 -9.252684236e-01 -1.096584487e+00 2.80 -6.998806493e-01 -9.008487343e-01 -1.070003147e+00 2.82 -6.795124935e-01 -8.769593202e-01 -1.043902763e+00 2.84 -6.596859324e-01 -8.535982503e-01 -1.018287958e+00 2.86 -6.403910893e-01 -8.307626464e-01 -9.931619613e-01 2.88 -6.216178459e-01 -8.084487847e-01 -9.685267311e-01 2.90 -6.033558925e-01 -7.866521882e-01 -9.443830760e-01 2.92 -5.855947754e-01 -7.653677122e-01 -9.207307623e-01 2.94 -5.683239376e-01 -7.445896227e-01 -8.975686153e-01 2.96 -5.515327567e-01 -7.243116679e-01 -8.748946123e-01 2.98 -5.352105782e-01 -7.045271439e-01 -8.527059680e-01 3.00 -5.193467454e-01 -6.852289546e-01 -8.309992137e-01 3.02 -5.039306261e-01 -6.664096665e-01 -8.097702697e-01 3.04 -4.889516363e-01 -6.480615592e-01 -7.890145128e-01 3.06 -4.743992610e-01 -6.301766707e-01 -7.687268372e-01 3.08 -4.602630732e-01 -6.127468390e-01 -7.489017116e-01 3.10 -4.465327497e-01 -5.957637402e-01 -7.295332314e-01 3.12 -4.331980859e-01 -5.792189228e-01 -7.106151656e-01 3.14 -4.202490078e-01 -5.631038392e-01 -6.921410016e-01 3.16 -4.076755828e-01 -5.474098734e-01 -6.741039847e-01 3.18 -3.954680293e-01 -5.321283671e-01 -6.564971549e-01 3.20 -3.836167241e-01 -5.172506428e-01 -6.393133808e-01 3.22 -3.721122092e-01 -5.027680244e-01 -6.225453899e-01 3.24 -3.609451972e-01 -4.886718559e-01 -6.061857969e-01 3.26 -3.501065758e-01 -4.749535185e-01 -5.902266781e-01 3.28 -3.395874114e-01 -4.616044453e-01 -5.745768797e-01 3.30 -3.293789513e-01 -4.486161349e-01 -5.587958138e-01 3.32 -3.194726266e-01 -4.359801631e-01 -5.428418955e-01 3.34 -3.098600523e-01 -4.236881936e-01 -5.283921313e-01 3.36 -3.005330290e-01 -4.117319869e-01 -5.143678522e-01 3.38 -2.914835424e-01 -4.001034091e-01 -5.006982067e-01 3.40 -2.827037633e-01 -3.887944381e-01 -4.873756581e-01 3.42 -2.741860466e-01 -3.777971706e-01 -4.743927174e-01 3.44 -2.659229305e-01 -3.671038263e-01 -4.617419536e-01 3.46 -2.579071345e-01 -3.567067534e-01 -4.494160025e-01 3.48 -2.501315582e-01 -3.465984315e-01 -4.374075748e-01 3.50 -2.425892791e-01 -3.367714750e-01 -4.257094637e-01 3.52 -2.352735500e-01 -3.272186354e-01 -4.143145505e-01 3.54 -2.281777973e-01 -3.179328033e-01 -4.032158102e-01 3.56 -2.212956176e-01 -3.089070097e-01 -3.924063169e-01 3.58 -2.146207757e-01 -3.001344269e-01 -3.818792471e-01 3.60 -2.081472011e-01 -2.916083691e-01 -3.716278835e-01 3.62 -2.018689856e-01 -2.833222928e-01 -3.616456181e-01 3.64 -1.957803800e-01 -2.752697960e-01 -3.519259544e-01 3.66 -1.898757908e-01 -2.674446184e-01 -3.424625096e-01 3.68 -1.841497776e-01 -2.598406406e-01 -3.332490160e-01 3.70 -1.785970494e-01 -2.524518826e-01 -3.242793220e-01 3.72 -1.732124619e-01 -2.452725035e-01 -3.155473935e-01 3.74 -1.679910136e-01 -2.382967992e-01 -3.070473138e-01 3.76 -1.629278438e-01 -2.315192018e-01 -2.987732842e-01 3.78 -1.580188177e-01 -2.249342772e-01 -2.907196239e-01 3.80 -1.532633707e-01 -2.185367239e-01 -2.828807698e-01 3.82 -1.486613588e-01 -2.123213708e-01 -2.752512757e-01 3.84 -1.441949312e-01 -2.062831752e-01 -2.678258121e-01 3.86 -1.398522822e-01 -2.004172209e-01 -2.605991651e-01 3.88 -1.356417373e-01 -1.947187160e-01 -2.535662356e-01 3.90 -1.315593054e-01 -1.891829906e-01 -2.467220382e-01 3.92 -1.276011126e-01 -1.838054949e-01 -2.400616995e-01 3.94 -1.237633984e-01 -1.785817966e-01 -2.335804576e-01 3.96 -1.200425128e-01 -1.735075788e-01 -2.272736599e-01 3.98 -1.164349135e-01 -1.685786375e-01 -2.211367624e-01 4.00 -1.129371628e-01 -1.639022735e-01 -2.151653272e-01 4.02 -1.095459246e-01 -1.616783683e-01 -2.093550217e-01 4.04 -1.062579621e-01 -1.649016397e-01 -2.037016165e-01 4.06 -1.030701342e-01 -1.527297807e-01 -1.982009838e-01 4.08 -9.997939364e-02 -1.289746796e-01 -1.928490956e-01 4.10 -9.698278385e-02 -1.254793958e-01 -1.876420221e-01 4.12 -9.407860491e-02 -1.220795155e-01 -1.825759295e-01 4.14 -9.174203290e-02 -1.187724610e-01 -1.776470788e-01 4.16 -9.215414765e-02 -1.155557212e-01 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