# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H # implementation = 1995--Angelo-J-E--Ni-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 8.822702693e+01 nan nan 0.92 7.929813246e+01 nan nan 0.94 7.112780922e+01 nan nan 0.96 6.365320255e+01 nan nan 0.98 5.679945440e+01 nan nan 1.00 5.050028476e+01 8.085191948e+01 9.294473946e+01 1.02 4.470198402e+01 7.321997723e+01 8.453864984e+01 1.04 3.935387470e+01 6.618975160e+01 7.678620797e+01 1.06 3.440258776e+01 5.969562179e+01 6.963367860e+01 1.08 2.980367747e+01 5.368058949e+01 6.302870541e+01 1.10 2.552605312e+01 4.810598422e+01 5.691956913e+01 1.12 2.166879841e+01 4.292798734e+01 5.125845998e+01 1.14 1.836065778e+01 3.811332924e+01 4.599989898e+01 1.16 1.552148788e+01 3.362971721e+01 4.110552403e+01 1.18 1.308167372e+01 2.943957088e+01 3.653824281e+01 1.20 1.098391490e+01 2.551572779e+01 3.226348981e+01 1.22 9.175915816e+00 2.195493362e+01 2.825331317e+01 1.24 7.614548249e+00 1.886318493e+01 2.449612530e+01 1.26 6.267458664e+00 1.617981464e+01 2.116255972e+01 1.28 5.107178393e+00 1.384513940e+01 1.826451317e+01 1.30 4.111133999e+00 1.181760453e+01 1.573971374e+01 1.32 3.257279148e+00 1.005835074e+01 1.354138927e+01 1.34 2.525165448e+00 8.528669961e+00 1.162783492e+01 1.36 1.896736994e+00 7.194411694e+00 9.958776399e+00 1.38 1.357308281e+00 6.028132421e+00 8.501251792e+00 1.40 8.949134755e-01 5.008344489e+00 7.229537645e+00 1.42 4.985332107e-01 4.117201132e+00 6.120638448e+00 1.44 1.577492205e-01 3.338514305e+00 5.152699201e+00 1.46 -1.359204572e-01 2.656957298e+00 4.306460585e+00 1.48 -3.886660971e-01 2.058690036e+00 3.565412834e+00 1.50 -6.062623364e-01 1.532229505e+00 2.914799004e+00 1.52 -7.959296999e-01 1.069320607e+00 2.341380823e+00 1.54 -9.630830209e-01 6.644859654e-01 1.833446926e+00 1.56 -1.111688561e+00 3.116528086e-01 1.381372004e+00 1.58 -1.245054985e+00 4.968882516e-03 9.780818268e-01 1.60 -1.365597458e+00 -2.606682270e-01 6.186093776e-01 1.62 -1.474860324e+00 -4.902965591e-01 2.999170142e-01 1.64 -1.574548203e+00 -6.902571045e-01 1.837630027e-02 1.66 -1.666583995e+00 -8.675393149e-01 -2.299619597e-01 1.68 -1.752033254e+00 -1.026375954e+00 -4.492785794e-01 1.70 -1.830547742e+00 -1.168947588e+00 -6.451999453e-01 1.72 -1.902526324e+00 -1.296439636e+00 -8.232000401e-01 1.74 -1.968415269e+00 -1.410259484e+00 -9.860441119e-01 1.76 -2.028440755e+00 -1.511695188e+00 -1.134507462e+00 1.78 -2.082579923e+00 -1.601782804e+00 -1.268708561e+00 1.80 -2.130512469e+00 -1.681814232e+00 -1.389667702e+00 1.82 -2.171587877e+00 -1.753958480e+00 -1.498386280e+00 1.84 -2.204992741e+00 -1.820064535e+00 -1.595708568e+00 1.86 -2.230738053e+00 -1.881151427e+00 -1.682797984e+00 1.88 -2.251415759e+00 -1.938097091e+00 -1.761651355e+00 1.90 -2.269666665e+00 -1.991681035e+00 -1.834020356e+00 1.92 -2.286033738e+00 -2.042491517e+00 -1.900820962e+00 1.94 -2.300621426e+00 -2.090589403e+00 -1.962628567e+00 1.96 -2.313053967e+00 -2.134963666e+00 -2.019590365e+00 1.98 -2.322629117e+00 -2.173747410e+00 -2.071536145e+00 2.00 -2.329083939e+00 -2.205715404e+00 -2.118335005e+00 2.02 -2.332442333e+00 -2.230546764e+00 -2.159800888e+00 2.04 -2.332749691e+00 -2.249541428e+00 -2.195546868e+00 2.06 -2.330065054e+00 -2.265048306e+00 -2.225029608e+00 2.08 -2.324443424e+00 -2.277787794e+00 -2.247876501e+00 2.10 -2.315913429e+00 -2.287894626e+00 -2.264803141e+00 2.12 -2.304500127e+00 -2.295502833e+00 -2.278051283e+00 2.14 -2.290249082e+00 -2.300760947e+00 -2.288977524e+00 2.16 -2.273255022e+00 -2.303833395e+00 -2.297833410e+00 2.18 -2.253725427e+00 -2.304886209e+00 -2.304808454e+00 2.20 -2.232101838e+00 -2.304088327e+00 -2.310089031e+00 2.22 -2.209130586e+00 -2.301613201e+00 -2.313827938e+00 2.24 -2.185482598e+00 -2.297616734e+00 -2.316075078e+00 2.26 -2.161482263e+00 -2.292231455e+00 -2.316686078e+00 2.28 -2.137375812e+00 -2.285561311e+00 -2.315377024e+00 2.30 -2.113398088e+00 -2.277666777e+00 -2.312026194e+00 2.32 -2.089752913e+00 -2.268553802e+00 -2.306677157e+00 2.34 -2.066583912e+00 -2.258177562e+00 -2.299390563e+00 2.36 -2.043940519e+00 -2.246465901e+00 -2.290228418e+00 2.38 -2.021747651e+00 -2.233346643e+00 -2.279253967e+00 2.40 -1.999800303e+00 -2.218775847e+00 -2.266532041e+00 2.42 -1.977812646e+00 -2.202859106e+00 -2.252130475e+00 2.44 -1.955535122e+00 -2.185882099e+00 -2.236124561e+00 2.46 -1.932860721e+00 -2.168026324e+00 -2.218608603e+00 2.48 -1.909788280e+00 -2.149395650e+00 -2.199719997e+00 2.50 -1.886339321e+00 -2.130096471e+00 -2.179681245e+00 2.52 -1.862536172e+00 -2.110238946e+00 -2.158836247e+00 2.54 -1.838403172e+00 -2.089934985e+00 -2.137573449e+00 2.56 -1.813965461e+00 -2.069294570e+00 -2.116168712e+00 2.58 -1.789253494e+00 -2.048420917e+00 -2.094807017e+00 2.60 -1.764301225e+00 -2.027403308e+00 -2.073654766e+00 2.62 -1.739149965e+00 -2.006308322e+00 -2.052856280e+00 2.64 -1.713852142e+00 -1.985170333e+00 -2.032519494e+00 2.66 -1.688462213e+00 -1.963984328e+00 -2.012704443e+00 2.68 -1.662902243e+00 -1.942706581e+00 -1.993418746e+00 2.70 -1.637393458e+00 -1.921269803e+00 -1.974626487e+00 2.72 -1.612181576e+00 -1.899611888e+00 -1.956264708e+00 2.74 -1.587376984e+00 -1.877704464e+00 -1.938238523e+00 2.76 -1.562976468e+00 -1.855550186e+00 -1.920368033e+00 2.78 -1.538450143e+00 -1.833161604e+00 -1.902367847e+00 2.80 -1.513354682e+00 -1.810553227e+00 -1.884007959e+00 2.82 -1.487475933e+00 -1.787748624e+00 -1.865242821e+00 2.84 -1.460735309e+00 -1.764768381e+00 -1.846090228e+00 2.86 -1.433134263e+00 -1.741624061e+00 -1.826569658e+00 2.88 -1.404803081e+00 -1.718312735e+00 -1.806700826e+00 2.90 -1.376030472e+00 -1.694811962e+00 -1.786503104e+00 2.92 -1.347058069e+00 -1.670979350e+00 -1.765996361e+00 2.94 -1.318071396e+00 -1.646885071e+00 -1.745200942e+00 2.96 -1.289214277e+00 -1.622761052e+00 -1.724137409e+00 2.98 -1.260599442e+00 -1.598758854e+00 -1.702828091e+00 3.00 -1.232315750e+00 -1.575021750e+00 -1.681295991e+00 3.02 -1.204431872e+00 -1.551136409e+00 -1.659565251e+00 3.04 -1.176995628e+00 -1.526652729e+00 -1.637662859e+00 3.06 -1.150032451e+00 -1.501312672e+00 -1.615616880e+00 3.08 -1.123549323e+00 -1.475004101e+00 -1.593456102e+00 3.10 -1.097555143e+00 -1.447733873e+00 -1.571209837e+00 3.12 -1.072076037e+00 -1.419766162e+00 -1.548906358e+00 3.14 -1.047131706e+00 -1.391461246e+00 -1.526566674e+00 3.16 -1.022704089e+00 -1.363089415e+00 -1.504197613e+00 3.18 -9.987141184e-01 -1.334850243e+00 -1.481751465e+00 3.20 -9.750193423e-01 -1.306891597e+00 -1.459136185e+00 3.22 -9.514724957e-01 -1.279324748e+00 -1.436402219e+00 3.24 -9.280116435e-01 -1.252236253e+00 -1.413609529e+00 3.26 -9.046464658e-01 -1.225696214e+00 -1.390817841e+00 3.28 -8.813967571e-01 -1.199763026e+00 -1.368073383e+00 3.30 -8.582822773e-01 -1.174483022e+00 -1.345459827e+00 3.32 -8.353221245e-01 -1.149883434e+00 -1.322854600e+00 3.34 -8.125344940e-01 -1.125956359e+00 -1.300086351e+00 3.36 -7.899374645e-01 -1.102635014e+00 -1.277038376e+00 3.38 -7.675479213e-01 -1.079773947e+00 -1.253638150e+00 3.40 -7.453821046e-01 -1.057168807e+00 -1.229848154e+00 3.42 -7.234559789e-01 -1.034648758e+00 -1.205658579e+00 3.44 -7.017841143e-01 -1.012160529e+00 -1.181080895e+00 3.46 -6.803804310e-01 -9.897159950e-01 -1.156152702e+00 3.48 -6.592585531e-01 -9.673331304e-01 -1.130988016e+00 3.50 -6.384307938e-01 -9.450299135e-01 -1.105702918e+00 3.52 -6.179084419e-01 -9.228233722e-01 -1.080391258e+00 3.54 -5.977025030e-01 -9.007303672e-01 -1.055129480e+00 3.56 -5.778233326e-01 -8.787671835e-01 -1.029979451e+00 3.58 -5.582795497e-01 -8.569493605e-01 -1.004991937e+00 3.60 -5.390793367e-01 -8.352920341e-01 -9.802088764e-01 3.62 -5.202304972e-01 -8.138097872e-01 -9.556652396e-01 3.64 -5.017402108e-01 -7.925165122e-01 -9.313914080e-01 3.66 -4.836137709e-01 -7.714252968e-01 -9.074138947e-01 3.68 -4.658560490e-01 -7.505489129e-01 -8.837570598e-01 3.70 -4.484716697e-01 -7.298996668e-01 -8.604442876e-01 3.72 -4.314647630e-01 -7.094884434e-01 -8.374980295e-01 3.74 -4.148386597e-01 -6.893259803e-01 -8.149410546e-01 3.76 -3.985943796e-01 -6.694226948e-01 -7.927965867e-01 3.78 -3.827333840e-01 -6.497880684e-01 -7.710872071e-01 3.80 -3.672569793e-01 -6.304304064e-01 -7.498344635e-01 3.82 -3.521660117e-01 -6.113579267e-01 -7.290566737e-01 3.84 -3.374608452e-01 -5.925782115e-01 -7.087643058e-01 3.86 -3.231406364e-01 -5.740982790e-01 -6.889547721e-01 3.88 -3.092006154e-01 -5.559248284e-01 -6.696062245e-01 3.90 -2.956395343e-01 -5.380626374e-01 -6.506729677e-01 3.92 -2.824563766e-01 -5.205160515e-01 -6.320902910e-01 3.94 -2.696495834e-01 -5.032901786e-01 -6.137980635e-01 3.96 -2.572170733e-01 -4.863897137e-01 -5.957680871e-01 3.98 -2.451562646e-01 -4.698187781e-01 -5.780005448e-01 4.00 -2.334641009e-01 -4.535804260e-01 -5.605012469e-01 4.02 -2.221401202e-01 -4.376776016e-01 -5.432760719e-01 4.04 -2.111843261e-01 -4.221154649e-01 -5.263306616e-01 4.06 -2.005848295e-01 -4.068934479e-01 -5.096703368e-01 4.08 -1.903305425e-01 -3.920092195e-01 -4.932994788e-01 4.10 -1.804115981e-01 -3.774605260e-01 -4.772214682e-01 4.12 -1.708191454e-01 -3.632458071e-01 -4.614398038e-01 4.14 -1.615451741e-01 -3.493638127e-01 -4.459576917e-01 4.16 -1.525823646e-01 -3.358134904e-01 -4.307780134e-01 4.18 -1.439239623e-01 -3.225937656e-01 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