# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-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 2022-05-24 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 nan nan nan 0.88 nan nan nan 0.90 4.271049517e+01 nan nan 0.92 3.862498434e+01 nan nan 0.94 3.489109161e+01 nan nan 0.96 3.147905773e+01 nan nan 0.98 2.836167391e+01 3.668864222e+01 nan 1.00 2.551406003e+01 3.347186143e+01 nan 1.02 2.291346201e+01 3.050175018e+01 3.798601965e+01 1.04 2.053906684e+01 2.776018961e+01 3.467888995e+01 1.06 1.837183365e+01 2.523037127e+01 3.162688615e+01 1.08 1.639433967e+01 2.289670393e+01 2.881092762e+01 1.10 1.459063965e+01 2.074472695e+01 2.621334854e+01 1.12 1.294613765e+01 1.876102933e+01 2.381779406e+01 1.14 1.144747015e+01 1.693317418e+01 2.160912376e+01 1.16 1.008239945e+01 1.524962869e+01 1.957332238e+01 1.18 8.839716506e+00 1.369969874e+01 1.769741674e+01 1.20 7.709152343e+00 1.227346822e+01 1.596939871e+01 1.22 6.681297272e+00 1.096174271e+01 1.437815396e+01 1.24 5.747527250e+00 9.755997058e+00 1.291339570e+01 1.26 4.899936742e+00 8.648326799e+00 1.156560335e+01 1.28 4.131277488e+00 7.631403097e+00 1.032596575e+01 1.30 3.434902649e+00 6.698430868e+00 9.186328431e+00 1.32 2.804715867e+00 5.843110012e+00 8.139144806e+00 1.34 2.235124782e+00 5.059599453e+00 7.177430981e+00 1.36 1.720998602e+00 4.342483762e+00 6.294723804e+00 1.38 1.257629387e+00 3.686742271e+00 5.485042104e+00 1.40 8.406966828e-01 3.087720413e+00 4.742850723e+00 1.42 4.662352170e-01 2.541103150e+00 4.063027218e+00 1.44 1.306053959e-01 2.042890382e+00 3.440831061e+00 1.46 -1.695336748e-01 1.589374109e+00 2.871875081e+00 1.48 -4.372488508e-01 1.177117293e+00 2.352099050e+00 1.50 -6.753555055e-01 8.029342608e-01 1.877745244e+00 1.52 -8.864381719e-01 4.638725186e-01 1.445335799e+00 1.54 -1.072869434e+00 1.571959165e-01 1.051651792e+00 1.56 -1.236827227e+00 -1.196309725e-01 6.937138707e-01 1.58 -1.380310686e+00 -3.689573404e-01 3.687643351e-01 1.60 -1.505154665e+00 -5.929595696e-01 7.425058290e-02 1.62 -1.613043059e+00 -7.936536910e-01 -1.921902133e-01 1.64 -1.705521006e+00 -9.729069400e-01 -4.327452684e-01 1.66 -1.784006096e+00 -1.132448471e+00 -6.494392730e-01 1.68 -1.849798655e+00 -1.273879305e+00 -8.441464995e-01 1.70 -1.904091180e+00 -1.398681557e+00 -1.018601988e+00 1.72 -1.947977016e+00 -1.508226995e+00 -1.174411886e+00 1.74 -1.982458318e+00 -1.603784993e+00 -1.313063010e+00 1.76 -2.008453381e+00 -1.686529904e+00 -1.435931679e+00 1.78 -2.026803364e+00 -1.757547910e+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 -2.043364019e+00 -1.909910129e+00 -1.793681303e+00 1.86 -2.038209177e+00 -1.943332132e+00 -1.854953622e+00 1.88 -2.028658219e+00 -1.969342871e+00 -1.906797774e+00 1.90 -2.015203519e+00 -1.988618215e+00 -1.950013904e+00 1.92 -1.998294550e+00 -2.001781891e+00 -1.985342153e+00 1.94 -1.978341356e+00 -2.009409278e+00 -2.013467047e+00 1.96 -1.955717737e+00 -2.012030923e+00 -2.035021540e+00 1.98 -1.930764193e+00 -2.010135808e+00 -2.050590776e+00 2.00 -1.903790628e+00 -2.004174392e+00 -2.060715561e+00 2.02 -1.875078848e+00 -1.994561428e+00 -2.065895589e+00 2.04 -1.844884856e+00 -1.981678582e+00 -2.066592426e+00 2.06 -1.813440970e+00 -1.965876871e+00 -2.063232277e+00 2.08 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-1.639008814e+00 2.44 -1.166865437e+00 -1.415948185e+00 -1.607265196e+00 2.46 -1.135836723e+00 -1.383854831e+00 -1.575452090e+00 2.48 -1.105380808e+00 -1.352024636e+00 -1.543638021e+00 2.50 -1.075510637e+00 -1.320499472e+00 -1.511884965e+00 2.52 -1.046236315e+00 -1.289316379e+00 -1.480248854e+00 2.54 -1.017565391e+00 -1.258507966e+00 -1.448780041e+00 2.56 -9.895031098e-01 -1.228102782e+00 -1.417523734e+00 2.58 -9.620526530e-01 -1.198125658e+00 -1.386520399e+00 2.60 -9.352153489e-01 -1.168598019e+00 -1.355806133e+00 2.62 -9.089908709e-01 -1.139538184e+00 -1.325413009e+00 2.64 -8.833774166e-01 -1.110961630e+00 -1.295369399e+00 2.66 -8.583718717e-01 -1.082881245e+00 -1.265700269e+00 2.68 -8.339699592e-01 -1.055307560e+00 -1.236427460e+00 2.70 -8.101663756e-01 -1.028248955e+00 -1.207569942e+00 2.72 -7.869549151e-01 -1.001711862e+00 -1.179144050e+00 2.74 -7.643285827e-01 -9.757009438e-01 -1.151163705e+00 2.76 -7.422796963e-01 -9.502192604e-01 -1.123640620e+00 2.78 -7.207999810e-01 -9.252684223e-01 -1.096584485e+00 2.80 -6.998806531e-01 -9.008487330e-01 -1.070003146e+00 2.82 -6.795124972e-01 -8.769593189e-01 -1.043902762e+00 2.84 -6.596859359e-01 -8.535982490e-01 -1.018287957e+00 2.86 -6.403910921e-01 -8.307626452e-01 -9.931619601e-01 2.88 -6.216178455e-01 -8.084487835e-01 -9.685267300e-01 2.90 -6.033558916e-01 -7.866521870e-01 -9.443830749e-01 2.92 -5.855947744e-01 -7.653677110e-01 -9.207307611e-01 2.94 -5.683239366e-01 -7.445896215e-01 -8.975686142e-01 2.96 -5.515327557e-01 -7.243116668e-01 -8.748946112e-01 2.98 -5.352105773e-01 -7.045271428e-01 -8.527059669e-01 3.00 -5.193467445e-01 -6.852289534e-01 -8.309992126e-01 3.02 -5.039306253e-01 -6.664096654e-01 -8.097702686e-01 3.04 -4.889516354e-01 -6.480615581e-01 -7.890145117e-01 3.06 -4.743992602e-01 -6.301766696e-01 -7.687268361e-01 3.08 -4.602630723e-01 -6.127468379e-01 -7.489017106e-01 3.10 -4.465327489e-01 -5.957637391e-01 -7.295332303e-01 3.12 -4.331980851e-01 -5.792189218e-01 -7.106151646e-01 3.14 -4.202490070e-01 -5.631038382e-01 -6.921410006e-01 3.16 -4.076755820e-01 -5.474098724e-01 -6.741039836e-01 3.18 -3.954680286e-01 -5.321283661e-01 -6.564971539e-01 3.20 -3.836167234e-01 -5.172506418e-01 -6.393133798e-01 3.22 -3.721122085e-01 -5.027680234e-01 -6.225453889e-01 3.24 -3.609451965e-01 -4.886718549e-01 -6.061857959e-01 3.26 -3.501065751e-01 -4.749535175e-01 -5.902271282e-01 3.28 -3.395874107e-01 -4.616044444e-01 -5.746618488e-01 3.30 -3.293789507e-01 -4.486161340e-01 -5.594823778e-01 3.32 -3.194726259e-01 -4.359801622e-01 -5.446811114e-01 3.34 -3.098600516e-01 -4.236881927e-01 -5.302504391e-01 3.36 -3.005330283e-01 -4.117319860e-01 -5.161827597e-01 3.38 -2.914835418e-01 -4.001034082e-01 -5.024704951e-01 3.40 -2.827037627e-01 -3.887944373e-01 -4.891061030e-01 3.42 -2.741860460e-01 -3.777971697e-01 -4.760820886e-01 3.44 -2.659229299e-01 -3.671038255e-01 -4.633910147e-01 3.46 -2.579071339e-01 -3.567067526e-01 -4.510255106e-01 3.48 -2.501315577e-01 -3.465984307e-01 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-2.062831747e-01 -2.678258115e-01 3.86 -1.398254104e-01 -2.004172204e-01 -2.605991645e-01 3.88 -1.356172569e-01 -1.947187154e-01 -2.535662351e-01 3.90 -1.315370042e-01 -1.891829901e-01 -2.467220376e-01 3.92 -1.275807971e-01 -1.838054944e-01 -2.400616989e-01 3.94 -1.237448921e-01 -1.785817961e-01 -2.335804570e-01 3.96 -1.200256550e-01 -1.735075783e-01 -2.272736594e-01 3.98 -1.164195578e-01 -1.685786370e-01 -2.211367619e-01 4.00 -1.129231756e-01 -1.637908791e-01 -2.151653267e-01 4.02 -1.095332615e-01 -1.591403197e-01 -2.093550213e-01 4.04 -1.062475540e-01 -1.546230802e-01 -2.037016161e-01 4.06 -1.030645898e-01 -1.502353855e-01 -1.982009834e-01 4.08 -9.997926340e-02 -1.459735620e-01 -1.928490952e-01 4.10 -9.698278360e-02 -1.418340354e-01 -1.876420216e-01 4.12 -9.407743636e-02 -1.378133280e-01 -1.825759291e-01 4.14 -9.126056924e-02 -1.339080569e-01 -1.776470784e-01 4.16 -8.852948314e-02 -1.301149314e-01 -1.728518231e-01 4.18 -8.588155994e-02 -1.264307511e-01 -1.681866074e-01 4.20 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