# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Lee-B-J-Jang-J-W--Fe-H # implementation = 2007--Lee-B-J--Fe-H--LAMMPS--ipr1 # composition = FeH3 # 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 1.747963450e+02 nan nan 0.74 1.566246681e+02 nan nan 0.76 1.402417147e+02 nan nan 0.78 1.254759519e+02 1.655622160e+02 nan 0.80 1.121720456e+02 1.496417547e+02 nan 0.82 1.001893499e+02 1.351749235e+02 1.980065807e+02 0.84 8.940053410e+01 1.220321138e+02 1.798124373e+02 0.86 7.969033727e+01 1.100951230e+02 1.632044427e+02 0.88 7.095443812e+01 9.925616026e+01 1.480478206e+02 0.90 6.309842918e+01 8.941693847e+01 1.342190678e+02 0.92 5.603688619e+01 8.048784456e+01 1.216050235e+02 0.94 4.969252392e+01 7.238718158e+01 1.101020143e+02 0.96 4.399543034e+01 6.504047639e+01 9.961506892e+01 0.98 3.888237207e+01 5.837984733e+01 9.005719707e+01 1.00 3.429616462e+01 5.234342669e+01 8.134872760e+01 1.02 3.018510116e+01 4.687483339e+01 7.341670055e+01 1.04 2.650243483e+01 4.192269140e+01 6.619430922e+01 1.06 2.320590932e+01 3.744019010e+01 5.962038798e+01 1.08 2.025733343e+01 3.338468285e+01 5.363894224e+01 1.10 1.762219546e+01 2.971732062e+01 4.819871710e+01 1.12 1.526931385e+01 2.640271749e+01 4.325280145e+01 1.14 1.317052052e+01 2.340864538e+01 3.875826487e+01 1.16 1.130037408e+01 2.070575546e+01 3.467582439e+01 1.18 9.635899994e+00 1.826732392e+01 3.096953892e+01 1.20 8.156355221e+00 1.606901996e+01 2.760652884e+01 1.22 6.843015087e+00 1.408869413e+01 2.455671900e+01 1.24 5.678980278e+00 1.230618524e+01 2.179260284e+01 1.26 4.649002055e+00 1.070314419e+01 1.928902633e+01 1.28 3.739324066e+00 9.262873254e+00 1.702298967e+01 1.30 2.937539095e+00 7.970179550e+00 1.497346563e+01 1.32 2.232459421e+00 6.811241344e+00 1.312123301e+01 1.34 1.613999502e+00 5.773486149e+00 1.144872395e+01 1.36 1.073069776e+00 4.845479565e+00 9.939884054e+00 1.38 6.014805964e-01 4.016823915e+00 8.580044141e+00 1.40 1.918553069e-01 3.278065831e+00 7.355802821e+00 1.42 -1.624483988e-01 2.620611999e+00 6.254918834e+00 1.44 -4.674096050e-01 2.036652355e+00 5.266212464e+00 1.46 -7.284085041e-01 1.519090073e+00 4.379475217e+00 1.48 -9.502845838e-01 1.061477746e+00 3.585387093e+00 1.50 -1.137389232e+00 6.579592320e-01 2.875440822e+00 1.52 -1.293633304e+00 3.032166408e-01 2.241872485e+00 1.54 -1.422530131e+00 -7.577963509e-03 1.677597978e+00 1.56 -1.527234386e+00 -2.788065787e-01 1.176154844e+00 1.58 -1.610577223e+00 -5.144453681e-01 7.316490143e-01 1.60 -1.675098035e+00 -7.181011992e-01 3.387060637e-01 1.62 -1.723073137e+00 -8.930449309e-01 -7.573421133e-03 1.64 -1.756541704e+00 -1.042241738e+00 -3.116546827e-01 1.66 -1.777329185e+00 -1.168378731e+00 -5.776061737e-01 1.68 -1.787068466e+00 -1.273890120e+00 -8.091337640e-01 1.70 -1.787218975e+00 -1.360980124e+00 -1.009612041e+00 1.72 -1.779083946e+00 -1.431643844e+00 -1.182112951e+00 1.74 -1.763826000e+00 -1.487686261e+00 -1.329431994e+00 1.76 -1.742481212e+00 -1.530739550e+00 -1.454112202e+00 1.78 -1.715971818e+00 -1.562278827e+00 -1.558466053e+00 1.80 -1.685117672e+00 -1.583636500e+00 -1.644595533e+00 1.82 -1.650646599e+00 -1.596015327e+00 -1.714410471e+00 1.84 -1.613203726e+00 -1.600500305e+00 -1.769645312e+00 1.86 -1.573359903e+00 -1.598069492e+00 -1.811874450e+00 1.88 -1.531619304e+00 -1.589603854e+00 -1.842526255e+00 1.90 -1.488426276e+00 -1.575896233e+00 -1.862895888e+00 1.92 -1.444171516e+00 -1.557659500e+00 -1.874157019e+00 1.94 -1.399197642e+00 -1.535533981e+00 -1.877372541e+00 1.96 -1.353804212e+00 -1.510094207e+00 -1.873504358e+00 1.98 -1.308252247e+00 -1.481855063e+00 -1.863422333e+00 2.00 -1.262768310e+00 -1.451277370e+00 -1.847912460e+00 2.02 -1.217548171e+00 -1.418772973e+00 -1.827684337e+00 2.04 -1.171433334e+00 -1.384709367e+00 -1.803377989e+00 2.06 -1.108388103e+00 -1.349413891e+00 -1.775570100e+00 2.08 -1.032696508e+00 -1.313177560e+00 -1.744779708e+00 2.10 -9.917166187e-01 -1.276258537e+00 -1.711473405e+00 2.12 -9.515831276e-01 -1.238885290e+00 -1.676070081e+00 2.14 -9.123651073e-01 -1.201259462e+00 -1.638945265e+00 2.16 -8.741183386e-01 -1.163390872e+00 -1.600435076e+00 2.18 -8.368868470e-01 -1.122369926e+00 -1.560839839e+00 2.20 -8.007042827e-01 -1.075099818e+00 -1.520427378e+00 2.22 -7.655951597e-01 -1.037445993e+00 -1.479436026e+00 2.24 -7.315759676e-01 -1.001247955e+00 -1.438077367e+00 2.26 -6.986561682e-01 -9.655651894e-01 -1.396538741e+00 2.28 -6.668390890e-01 -9.304724522e-01 -1.354985520e+00 2.30 -6.361227227e-01 -8.960329874e-01 -1.313563198e+00 2.32 -6.065004430e-01 -8.622997250e-01 -1.272399279e+00 2.34 -5.779616443e-01 -8.293163646e-01 -1.231605010e+00 2.36 -5.504923136e-01 -7.971183587e-01 -1.191276956e+00 2.38 -5.240755393e-01 -7.657338030e-01 -1.151498432e+00 2.40 -4.986919665e-01 -7.351842434e-01 -1.112340810e+00 2.42 -4.743202009e-01 -7.054854056e-01 -1.073864711e+00 2.44 -4.509371683e-01 -6.766478563e-01 -1.036121082e+00 2.46 -4.285184337e-01 -6.486776006e-01 -9.991521872e-01 2.48 -4.070384837e-01 -6.215766218e-01 -9.629821526e-01 2.50 -3.864709765e-01 -5.953433697e-01 -9.218880400e-01 2.52 -3.667889622e-01 -5.699732005e-01 -8.374949093e-01 2.54 -3.479650771e-01 -5.454587741e-01 -6.800987412e-01 2.56 -3.299717138e-01 -5.217904122e-01 -6.344922701e-01 2.58 -3.127811702e-01 -4.989564204e-01 -6.082469934e-01 2.60 -2.963657795e-01 -4.769433781e-01 -5.827700626e-01 2.62 -2.806980232e-01 -4.557363993e-01 -5.580602389e-01 2.64 -2.657506283e-01 -4.353193662e-01 -5.341136203e-01 2.66 -2.514966513e-01 -4.156751391e-01 -5.109239685e-01 2.68 -2.379095496e-01 -3.967857436e-01 -4.884830044e-01 2.70 -2.249632424e-01 -3.786325388e-01 -4.667806757e-01 2.72 -2.126321610e-01 -3.611963665e-01 -4.458053984e-01 2.74 -2.008912916e-01 -3.444576849e-01 -4.255442747e-01 2.76 -1.897162090e-01 -3.283966864e-01 -4.059832901e-01 2.78 -1.790831046e-01 -3.129934033e-01 -3.871074900e-01 2.80 -1.689688077e-01 -2.982277997e-01 -3.689011394e-01 2.82 -1.593508013e-01 -2.840798539e-01 -3.513478658e-01 2.84 -1.502072339e-01 -2.705296302e-01 -3.344307876e-01 2.86 -1.415169275e-01 -2.575573412e-01 -3.181326289e-01 2.88 -1.332736951e-01 -2.451434030e-01 -3.024358222e-01 2.90 -1.255785364e-01 -2.332684824e-01 -2.873226002e-01 2.92 -1.185695082e-01 -2.219135376e-01 -2.727750767e-01 2.94 -1.118698097e-01 -2.110598531e-01 -2.587753195e-01 2.96 -1.050640188e-01 -2.006890692e-01 -2.453054136e-01 2.98 -9.860630509e-02 -1.907832066e-01 -2.323475183e-01 3.00 -9.247944352e-02 -1.813246868e-01 -2.198839159e-01 3.02 -8.666689896e-02 -1.722963485e-01 -2.078970556e-01 3.04 -8.115280784e-02 -1.636907398e-01 -1.963695906e-01 3.06 -7.592195926e-02 -1.564418875e-01 -1.852844110e-01 3.08 -7.095977582e-02 -1.541315185e-01 -1.746246714e-01 3.10 -6.625229422e-02 -1.505302014e-01 -1.643738148e-01 3.12 -6.178614575e-02 -1.227422500e-01 -1.545155926e-01 3.14 -5.757491512e-02 -1.166441276e-01 -1.450340809e-01 3.16 -5.587160628e-02 -1.108272786e-01 -1.359136948e-01 3.18 -6.494399782e-02 -1.052802622e-01 -1.271391985e-01 3.20 -7.108892061e-02 -9.999199926e-02 -1.186957142e-01 3.22 -1.372410138e-03 -9.495176907e-02 -1.105687284e-01 3.24 -1.278358374e-03 -9.014920500e-02 -1.027440959e-01 3.26 -1.190666761e-03 -8.557428979e-02 -9.520804302e-02 3.28 -1.108912435e-03 -8.121734995e-02 -8.794716855e-02 3.30 -1.032700022e-03 -7.706904984e-02 -8.094844359e-02 3.32 -9.616599107e-04 -7.312038510e-02 -7.419921052e-02 3.34 -8.954466197e-04 -6.936267587e-02 -6.768718077e-02 3.36 -8.337372689e-04 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