# 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 = Al3H # 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 1.599064690e+02 nan nan 0.92 1.494056195e+02 nan nan 0.94 1.395606783e+02 nan nan 0.96 1.303310973e+02 nan nan 0.98 1.216788398e+02 1.495300822e+02 nan 1.00 1.135682303e+02 1.403941963e+02 nan 1.02 1.059658107e+02 1.317866222e+02 1.484352298e+02 1.04 9.884020469e+01 1.236775072e+02 1.399030487e+02 1.06 9.216198827e+01 1.160386400e+02 1.318111335e+02 1.08 8.590356811e+01 1.088433679e+02 1.241389344e+02 1.10 8.003906660e+01 1.020665181e+02 1.168667362e+02 1.12 7.454421363e+01 9.568432076e+01 1.099756319e+02 1.14 6.939624506e+01 8.967433502e+01 1.034474956e+02 1.16 6.457380718e+01 8.401537830e+01 9.726495732e+01 1.18 6.005686742e+01 7.868745839e+01 9.141137742e+01 1.20 5.582663046e+01 7.367170873e+01 8.587082184e+01 1.22 5.186545988e+01 6.895032659e+01 8.062803792e+01 1.24 4.815680477e+01 6.450651434e+01 7.566843074e+01 1.26 4.468513112e+01 6.032442361e+01 7.097804002e+01 1.28 4.143585774e+01 5.638910232e+01 6.654351749e+01 1.30 3.839529626e+01 5.268644443e+01 6.235210493e+01 1.32 3.555059516e+01 4.920314243e+01 5.839161263e+01 1.34 3.288968740e+01 4.592664233e+01 5.465039845e+01 1.36 3.040124155e+01 4.284510113e+01 5.111734737e+01 1.38 2.807461601e+01 3.994734661e+01 4.778185162e+01 1.40 2.589981633e+01 3.722283939e+01 4.463379118e+01 1.42 2.386745522e+01 3.466163707e+01 4.166351503e+01 1.44 2.196871519e+01 3.225436041e+01 3.886182264e+01 1.46 2.019531357e+01 2.999216141e+01 3.621994619e+01 1.48 1.853946986e+01 2.786669320e+01 3.372953316e+01 1.50 1.699387504e+01 2.587008163e+01 3.138262942e+01 1.52 1.555166293e+01 2.399489850e+01 2.917166291e+01 1.54 1.420638333e+01 2.223413629e+01 2.708942771e+01 1.56 1.295197684e+01 2.058118435e+01 2.512906862e+01 1.58 1.178275127e+01 1.902980645e+01 2.328406625e+01 1.60 1.069335953e+01 1.757411959e+01 2.154822256e+01 1.62 9.678778851e+00 1.620857403e+01 1.991564689e+01 1.64 8.734291348e+00 1.492793448e+01 1.838074242e+01 1.66 7.855465702e+00 1.372726236e+01 1.693819316e+01 1.68 7.038140025e+00 1.260189901e+01 1.558295131e+01 1.70 6.278405725e+00 1.154744996e+01 1.431022513e+01 1.72 5.572592375e+00 1.055977002e+01 1.311546724e+01 1.74 4.917253471e+00 9.634949234e+00 1.199436333e+01 1.76 4.309153070e+00 8.769299639e+00 1.094282131e+01 1.78 3.745253202e+00 7.959342786e+00 9.956960890e+00 1.80 3.222702063e+00 7.201797951e+00 9.033103561e+00 1.82 2.738822880e+00 6.493571015e+00 8.167762952e+00 1.84 2.291103468e+00 5.831743982e+00 7.357635606e+00 1.86 1.877186382e+00 5.213565085e+00 6.599592132e+00 1.88 1.494859667e+00 4.636439445e+00 5.890668709e+00 1.90 1.142048147e+00 4.097920266e+00 5.228058965e+00 1.92 8.168052328e-01 3.595700519e+00 4.609106209e+00 1.94 5.173052093e-01 3.127605089e+00 4.031295977e+00 1.96 2.418359788e-01 2.691583382e+00 3.492248936e+00 1.98 -1.120776446e-02 2.285702323e+00 2.989714089e+00 2.00 -2.433309676e-01 1.908139758e+00 2.521562279e+00 2.02 -4.559442603e-01 1.557178231e+00 2.085780012e+00 2.04 -6.503696529e-01 1.231199099e+00 1.680463542e+00 2.06 -8.278458902e-01 9.286769776e-01 1.303813239e+00 2.08 -9.895334925e-01 6.481745055e-01 9.541282351e-01 2.10 -1.136519502e+00 3.883373873e-01 6.298012937e-01 2.12 -1.269821942e+00 1.478897256e-01 3.293139542e-01 2.14 -1.390394023e+00 -7.437039214e-02 5.123189530e-02 2.16 -1.499128089e+00 -2.795750645e-01 -2.057994810e-01 2.18 -1.596859338e+00 -4.687905054e-01 -4.430592348e-01 2.20 -1.684369320e+00 -6.430207628e-01 -6.617548820e-01 2.22 -1.762389226e+00 -8.032112287e-01 -8.630261865e-01 2.24 -1.831602981e+00 -9.502519480e-01 -1.047948756e+00 2.26 -1.892650156e+00 -1.084980752e+00 -1.217537471e+00 2.28 -1.946128707e+00 -1.208186210e+00 -1.372749731e+00 2.30 -1.992597543e+00 -1.320610422e+00 -1.514488541e+00 2.32 -2.032578951e+00 -1.422951653e+00 -1.643605440e+00 2.34 -2.066560865e+00 -1.515866820e+00 -1.760903279e+00 2.36 -2.094999013e+00 -1.599973842e+00 -1.867138859e+00 2.38 -2.118318916e+00 -1.675853864e+00 -1.963025433e+00 2.40 -2.136917786e+00 -1.744053342e+00 -2.049235073e+00 2.42 -2.151166297e+00 -1.805086032e+00 -2.126400921e+00 2.44 -2.161410251e+00 -1.859434852e+00 -2.195119322e+00 2.46 -2.167972148e+00 -1.907553647e+00 -2.255951840e+00 2.48 -2.171152659e+00 -1.949868856e+00 -2.309427172e+00 2.50 -2.171232001e+00 -1.986781083e+00 -2.356042965e+00 2.52 -2.168471246e+00 -2.018666583e+00 -2.396267525e+00 2.54 -2.163113531e+00 -2.045878661e+00 -2.430541455e+00 2.56 -2.155385208e+00 -2.068748998e+00 -2.459279182e+00 2.58 -2.145496915e+00 -2.087588898e+00 -2.482870423e+00 2.60 -2.133644588e+00 -2.102690470e+00 -2.501681565e+00 2.62 -2.120010406e+00 -2.114327735e+00 -2.516056965e+00 2.64 -2.104763679e+00 -2.122757684e+00 -2.526320192e+00 2.66 -2.088061684e+00 -2.128221262e+00 -2.532775195e+00 2.68 -2.070050441e+00 -2.130944310e+00 -2.535707407e+00 2.70 -2.050865455e+00 -2.131138442e+00 -2.535384795e+00 2.72 -2.030632397e+00 -2.129001884e+00 -2.532058846e+00 2.74 -2.009467753e+00 -2.124720254e+00 -2.525965507e+00 2.76 -1.987479428e+00 -2.118467311e+00 -2.517326070e+00 2.78 -1.964767310e+00 -2.110405646e+00 -2.506348006e+00 2.80 -1.941423808e+00 -2.100687349e+00 -2.493225757e+00 2.82 -1.917534345e+00 -2.089454631e+00 -2.478141488e+00 2.84 -1.893177827e+00 -2.076840405e+00 -2.461265790e+00 2.86 -1.868427123e+00 -2.062968849e+00 -2.442758349e+00 2.88 -1.843349470e+00 -2.047955922e+00 -2.422768578e+00 2.90 -1.818006439e+00 -2.031909857e+00 -2.401436213e+00 2.92 -1.792455100e+00 -2.014931631e+00 -2.378891878e+00 2.94 -1.766747841e+00 -1.997115395e+00 -2.355257614e+00 2.96 -1.740932733e+00 -1.978548892e+00 -2.330647387e+00 2.98 -1.715053866e+00 -1.959313844e+00 -2.305167559e+00 3.00 -1.689151621e+00 -1.939486320e+00 -2.278917338e+00 3.02 -1.663262934e+00 -1.919137086e+00 -2.251989201e+00 3.04 -1.637421532e+00 -1.898331965e+00 -2.224469295e+00 3.06 -1.611658163e+00 -1.877132058e+00 -2.196437812e+00 3.08 -1.586000803e+00 -1.855593917e+00 -2.167969348e+00 3.10 -1.560474854e+00 -1.833770262e+00 -2.139133238e+00 3.12 -1.535103333e+00 -1.811709838e+00 -2.109993874e+00 3.14 -1.509907036e+00 -1.789457775e+00 -2.080611002e+00 3.16 -1.484904707e+00 -1.767055811e+00 -2.051040007e+00 3.18 -1.460113182e+00 -1.744542511e+00 -2.021332182e+00 3.20 -1.435547531e+00 -1.721953466e+00 -1.991534970e+00 3.22 -1.411221193e+00 -1.699321484e+00 -1.961692212e+00 3.24 -1.387146092e+00 -1.676676768e+00 -1.931844364e+00 3.26 -1.363332754e+00 -1.654047082e+00 -1.902028708e+00 3.28 -1.339790414e+00 -1.631457915e+00 -1.872279553e+00 3.30 -1.316527114e+00 -1.608932620e+00 -1.842628422e+00 3.32 -1.293549793e+00 -1.586492563e+00 -1.813104225e+00 3.34 -1.270864379e+00 -1.564157249e+00 -1.783733428e+00 3.36 -1.248475864e+00 -1.541944447e+00 -1.754540212e+00 3.38 -1.226388380e+00 -1.519870307e+00 -1.725546615e+00 3.40 -1.204605269e+00 -1.497949466e+00 -1.696772673e+00 3.42 -1.183129147e+00 -1.476195154e+00 -1.668236553e+00 3.44 -1.161961966e+00 -1.454619290e+00 -1.639954673e+00 3.46 -1.141105068e+00 -1.433232569e+00 -1.611941820e+00 3.48 -1.120559237e+00 -1.412044549e+00 -1.584214647e+00 3.50 -1.100324748e+00 -1.391063732e+00 -1.556866574e+00 3.52 -1.080401411e+00 -1.370297636e+00 -1.530093691e+00 3.54 -1.060788614e+00 -1.349752868e+00 -1.503545907e+00 3.56 -1.041485360e+00 -1.329435186e+00 -1.477026729e+00 3.58 -1.022490306e+00 -1.309349565e+00 -1.450837574e+00 3.60 -1.003801792e+00 -1.289500251e+00 -1.424984488e+00 3.62 -9.854178723e-01 -1.269890818e+00 -1.399472598e+00 3.64 -9.673363479e-01 -1.250524215e+00 -1.374306173e+00 3.66 -9.495547887e-01 -1.231402819e+00 -1.349488696e+00 3.68 -9.320705596e-01 -1.212528474e+00 -1.325022912e+00 3.70 -9.148808429e-01 -1.193902537e+00 -1.300910889e+00 3.72 -8.979826588e-01 -1.175525912e+00 -1.277154070e+00 3.74 -8.813728846e-01 -1.157399091e+00 -1.253753316e+00 3.76 -8.650482725e-01 -1.139522187e+00 -1.230708959e+00 3.78 -8.490054658e-01 -1.121894964e+00 -1.208020836e+00 3.80 -8.332410142e-01 -1.104516868e+00 -1.185688336e+00 3.82 -8.177513869e-01 -1.087387053e+00 -1.163710432e+00 3.84 -8.025329858e-01 -1.070504411e+00 -1.142085719e+00 3.86 -7.875821571e-01 -1.053867591e+00 -1.120812445e+00 3.88 -7.728952018e-01 -1.037475025e+00 -1.099888541e+00 3.90 -7.584683854e-01 -1.021324947e+00 -1.079311654e+00 3.92 -7.442979468e-01 -1.005415413e+00 -1.059079165e+00 3.94 -7.303801069e-01 -9.897443219e-01 -1.039188222e+00 3.96 -7.167110753e-01 -9.743094266e-01 -1.019635759e+00 3.98 -7.032870576e-01 -9.591083546e-01 -1.000418518e+00 4.00 -6.901042614e-01 -9.441386205e-01 -9.815330713e-01 4.02 -6.759420756e-01 -9.293976400e-01 -9.629758373e-01 4.04 -6.430179495e-01 -9.148827421e-01 -9.447430998e-01 4.06 -5.380500568e-01 -9.005911810e-01 -9.268310235e-01 4.08 -3.722397923e-01 -8.865201469e-01 -9.092356696e-01 4.10 -3.606742601e-01 -8.726667753e-01 -8.919530095e-01 4.12 -3.531267653e-01 -8.590281571e-01 -8.749789378e-01 4.14 -3.457420274e-01 -8.456013465e-01 -8.583092845e-01 4.16 -3.385164988e-01 -8.323833687e-01 -8.419398262e-01 4.18 -3.314466973e-01 -8.193712276e-01 -8.258662961e-01 4.20 -3.245292057e-01 -8.065619119e-01 -8.100843941e-01 4.22 -3.177606724e-01 -7.939524014e-01 -7.945897950e-01 4.24 -3.111378107e-01 -7.815396727e-01 -7.793781571e-01 4.26 -3.046573989e-01 -7.695233772e-01 -7.644451295e-01 4.28 -2.983162800e-01 -7.619486945e-01 -7.497863590e-01 4.30 -2.921113610e-01 -7.682479308e-01 -7.353974963e-01 4.32 -2.860396129e-01 -7.771489252e-01 -7.212742021e-01 4.34 -2.800980693e-01 -7.639672034e-01 -7.074121520e-01 4.36 -2.742838268e-01 -7.511971435e-01 -6.938070415e-01 4.38 -2.685940435e-01 -7.386219351e-01 -6.804545907e-01 4.40 -2.633965266e-01 -7.262390135e-01 -6.673505476e-01 4.42 -2.651303386e-01 -7.140458262e-01 -6.544906923e-01 4.44 -2.865980101e-01 -7.020398354e-01 -6.418708403e-01 4.46 -3.049124790e-01 -6.902185192e-01 -6.294868448e-01 4.48 -2.792017516e-01 -6.785793737e-01 -6.173346002e-01 4.50 -2.735485808e-01 -6.671199142e-01 -6.054100437e-01 4.52 -2.680086729e-01 -6.558376761e-01 -5.937091579e-01 4.54 -2.625797718e-01 -6.447302170e-01 -5.822279723e-01 4.56 -2.572596633e-01 -6.337951165e-01 -5.709625651e-01 4.58 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-4.005600095e-01 4.94 -1.677291079e-01 -4.449045015e-01 -3.870014388e-01 4.96 -1.390498076e-01 -3.901949877e-01 -3.495298432e-01 4.98 -7.495579563e-02 -2.404152204e-01 -2.300169164e-01 5.00 -9.347525443e-23 -2.567251464e-22 -2.685374797e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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