# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H # implementation = 2023--Kumar-P--Fe-H--LAMMPS--ipr1 # composition = H # 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 2023-04-28 r A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 4.235628882e+01 nan 0.70 nan nan nan nan nan nan nan nan 3.832839488e+01 nan 0.72 nan nan nan nan nan nan nan nan 3.474182365e+01 nan 0.74 nan nan nan nan nan 2.671536698e+01 nan nan 3.152618944e+01 nan 0.76 nan nan nan nan nan 2.410205726e+01 nan nan 2.867857886e+01 nan 0.78 nan nan nan nan nan 2.169740477e+01 nan nan 2.616129453e+01 nan 0.80 nan nan nan nan nan 1.948129079e+01 nan nan 2.389205496e+01 nan 0.82 nan nan nan nan nan 1.745570533e+01 nan nan 2.181441788e+01 nan 0.84 nan nan nan 4.202148138e+01 4.194162818e+01 1.559600903e+01 nan nan 1.990063162e+01 2.832993550e+01 0.86 nan 2.596832405e+01 nan 3.882190326e+01 3.873361881e+01 1.392279260e+01 2.653334325e+01 nan 1.812178546e+01 2.608571498e+01 0.88 nan 2.378262623e+01 nan 3.586787276e+01 3.580521281e+01 1.243909162e+01 2.452767804e+01 nan 1.645488355e+01 2.403017957e+01 0.90 nan 2.184132780e+01 nan 3.315304723e+01 3.313241287e+01 1.111893752e+01 2.265197863e+01 nan 1.490718978e+01 2.215565046e+01 0.92 nan 2.014291100e+01 nan 3.068738666e+01 3.070542541e+01 9.932768370e+00 2.088507521e+01 nan 1.348574311e+01 2.043747606e+01 0.94 nan 1.865014661e+01 nan 2.844797630e+01 2.849525706e+01 8.855498238e+00 1.923773750e+01 nan 1.217841064e+01 1.883689237e+01 0.96 2.633344871e+01 1.730974385e+01 2.401256187e+01 2.640358806e+01 2.646823095e+01 7.860897483e+00 1.772206020e+01 2.455708478e+01 1.096539808e+01 1.732229124e+01 0.98 2.447454023e+01 1.606823580e+01 2.228875087e+01 2.453678576e+01 2.459926433e+01 6.916126411e+00 1.632938127e+01 2.284064255e+01 9.833750960e+00 1.589376444e+01 1.00 2.280568118e+01 1.488961656e+01 2.066940240e+01 2.283864132e+01 2.287625799e+01 6.010388158e+00 1.503291077e+01 2.129343289e+01 8.773008893e+00 1.455993277e+01 1.02 2.129805166e+01 1.375005080e+01 1.914999585e+01 2.129102432e+01 2.129034225e+01 5.147025339e+00 1.380834531e+01 1.987960769e+01 7.759818050e+00 1.330930838e+01 1.04 1.990756197e+01 1.264012510e+01 1.775624126e+01 1.986702093e+01 1.983197204e+01 4.352085920e+00 1.264506701e+01 1.856310579e+01 6.799213965e+00 1.212349946e+01 1.06 1.860388386e+01 1.157127706e+01 1.650960141e+01 1.854637804e+01 1.849164103e+01 3.649325200e+00 1.153647419e+01 1.731224839e+01 5.897413290e+00 1.099758744e+01 1.08 1.737253861e+01 1.055805713e+01 1.539289161e+01 1.731399641e+01 1.725431442e+01 3.034803786e+00 1.047577266e+01 1.610855276e+01 5.056456829e+00 9.940776977e+00 1.10 1.619262020e+01 9.599837235e+00 1.437537499e+01 1.614528008e+01 1.609398138e+01 2.495955541e+00 9.466065253e+00 1.494210062e+01 4.279826669e+00 8.952015504e+00 1.12 1.503926638e+01 8.674451936e+00 1.342739030e+01 1.501443307e+01 1.498461824e+01 2.019888003e+00 8.496363857e+00 1.381800403e+01 3.566836709e+00 8.001303704e+00 1.14 1.392443423e+01 7.783113570e+00 1.252258207e+01 1.392660287e+01 1.392463977e+01 1.591864073e+00 7.568185606e+00 1.275211126e+01 2.913399633e+00 7.093030307e+00 1.16 1.286666506e+01 6.924354043e+00 1.163193462e+01 1.289295022e+01 1.291704749e+01 1.194104061e+00 6.689940143e+00 1.175859447e+01 2.313182674e+00 6.237146253e+00 1.18 1.188066842e+01 6.096140099e+00 1.073505228e+01 1.192278033e+01 1.196486084e+01 8.113152166e-01 5.863739828e+00 1.083948318e+01 1.757180238e+00 5.440993789e+00 1.20 1.096822737e+01 5.297333644e+00 9.829578941e+00 1.101584427e+01 1.106518639e+01 4.440150721e-01 5.087535230e+00 9.988221991e+00 1.242201138e+00 4.708481730e+00 1.22 1.012783431e+01 4.528792281e+00 8.915173347e+00 1.017013503e+01 1.021521366e+01 1.006979724e-01 4.359996466e+00 9.180189899e+00 7.692990508e-01 4.041196819e+00 1.24 9.336876693e+00 3.786953612e+00 8.013869777e+00 9.367076879e+00 9.400207754e+00 -2.064107948e-01 3.680554696e+00 8.400867170e+00 3.402519852e-01 3.432087328e+00 1.26 8.576682729e+00 3.073043539e+00 7.144900986e+00 8.592778998e+00 8.611070636e+00 -4.711604498e-01 3.046568345e+00 7.642383213e+00 -4.554093003e-02 2.872197124e+00 1.28 7.837157866e+00 2.392238542e+00 6.318055365e+00 7.840628468e+00 7.844926626e+00 -6.946391752e-01 2.453527706e+00 6.895308840e+00 -3.922173935e-01 2.351778518e+00 1.30 7.111243395e+00 1.750444293e+00 5.534380448e+00 7.104111143e+00 7.096617370e+00 -8.827763980e-01 1.895991598e+00 6.156086841e+00 -7.017425993e-01 1.862318833e+00 1.32 6.392637316e+00 1.151486237e+00 4.793965585e+00 6.377599013e+00 6.361587113e+00 -1.042302397e+00 1.370777536e+00 5.423822333e+00 -9.720403219e-01 1.396567373e+00 1.34 5.673473405e+00 5.986445279e-01 4.095483096e+00 5.654318425e+00 5.634107102e+00 -1.180467809e+00 8.814971204e-01 4.702075360e+00 -1.201183947e+00 9.472726986e-01 1.36 4.953604878e+00 9.475573684e-02 3.434978232e+00 4.934131153e+00 4.913727828e+00 -1.304959148e+00 4.326743806e-01 3.998427850e+00 -1.389767575e+00 5.109865181e-01 1.38 4.245500854e+00 -3.579526032e-01 2.809807380e+00 4.228172370e+00 4.210091517e+00 -1.420273115e+00 2.849529357e-02 3.322591305e+00 -1.541842446e+00 9.634264075e-02 1.40 3.564760273e+00 -7.572476198e-01 2.217571160e+00 3.550259787e+00 3.535299767e+00 -1.528659237e+00 -3.318789096e-01 2.681699257e+00 -1.661112379e+00 -2.840579682e-01 1.42 2.919637959e+00 -1.103135981e+00 1.655982671e+00 2.907825876e+00 2.895948664e+00 -1.631176716e+00 -6.515301496e-01 2.078732739e+00 -1.752049438e+00 -6.212971281e-01 1.44 2.312647406e+00 -1.397100974e+00 1.126338978e+00 2.303612868e+00 2.294823090e+00 -1.726161647e+00 -9.326144830e-01 1.515510479e+00 -1.818564887e+00 -9.118671457e-01 1.46 1.743901120e+00 -1.640616713e+00 6.334283696e-01 1.738078114e+00 1.732582899e+00 -1.809859070e+00 -1.176830632e+00 9.922073243e-01 -1.863695168e+00 -1.157915506e+00 1.48 1.213865228e+00 -1.835233634e+00 1.824938708e-01 1.211611252e+00 1.209610830e+00 -1.878288310e+00 -1.386253149e+00 5.084583000e-01 -1.890437016e+00 -1.362691496e+00 1.50 7.228149093e-01 -1.982890996e+00 -2.246564679e-01 7.242299702e-01 7.257665994e-01 -1.930035480e+00 -1.564751748e+00 6.404456437e-02 -1.901907810e+00 -1.530063132e+00 1.52 2.707225545e-01 -2.086178633e+00 -5.898515837e-01 2.755197144e-01 2.803452058e-01 -1.966208715e+00 -1.717265512e+00 -3.413063102e-01 -1.900874643e+00 -1.664474412e+00 1.54 -1.427522220e-01 -2.148250788e+00 -9.147573020e-01 -1.352263866e-01 -1.276992083e-01 -1.987923895e+00 -1.846582994e+00 -7.080880677e-01 -1.889537290e+00 -1.770964474e+00 1.56 -5.192834139e-01 -2.174217125e+00 -1.200897966e+00 -5.097947080e-01 -5.003060021e-01 -1.996195281e+00 -1.952617737e+00 -1.037131049e+00 -1.869297884e+00 -1.855845120e+00 1.58 -8.605150434e-01 -2.168081963e+00 -1.449947071e+00 -8.499122843e-01 -8.393095253e-01 -1.992038634e+00 -2.034438764e+00 -1.328540842e+00 -1.839787130e+00 -1.924367407e+00 1.60 -1.166588950e+00 -2.131870036e+00 -1.663230381e+00 -1.155762420e+00 -1.144935891e+00 -1.976212428e+00 -2.090318423e+00 -1.581623064e+00 -1.799719508e+00 -1.978508190e+00 1.62 -1.437612587e+00 -2.067766665e+00 -1.841938591e+00 -1.427386297e+00 -1.417160007e+00 -1.949314328e+00 -2.118253261e+00 -1.795868058e+00 -1.747821888e+00 -2.019275798e+00 1.64 -1.673365359e+00 -1.978003757e+00 -1.987501484e+00 -1.664418158e+00 -1.655470958e+00 -1.911958995e+00 -2.117977121e+00 -1.970941422e+00 -1.683990064e+00 -2.046553634e+00 1.66 -1.872782640e+00 -1.865994716e+00 -2.101358767e+00 -1.865637012e+00 -1.858491384e+00 -1.864768027e+00 -2.090569142e+00 -2.106126428e+00 -1.609590487e+00 -2.058948919e+00 1.68 -2.034198471e+00 -1.736939034e+00 -2.182789678e+00 -2.029208416e+00 -2.024218360e+00 -1.808163626e+00 -2.038826276e+00 -2.201759599e+00 -1.526408784e+00 -2.054375858e+00 1.70 -2.155930144e+00 -1.596157862e+00 -2.229868566e+00 -2.153262220e+00 -2.150594297e+00 -1.742313407e+00 -1.965942264e+00 -2.259319865e+00 -1.436062102e+00 -2.030654654e+00 1.72 -2.237402739e+00 -1.448581579e+00 -2.241329398e+00 -2.237033968e+00 -2.236665198e+00 -1.667555092e+00 -1.875366776e+00 -2.280805731e+00 -1.340218084e+00 -1.986674585e+00 1.74 -2.281465703e+00 -1.297414425e+00 -2.217877569e+00 -2.283176565e+00 -2.284887427e+00 -1.584965450e+00 -1.771302823e+00 -2.269595063e+00 -1.241030921e+00 -1.924397154e+00 1.76 -2.291561642e+00 -1.145439134e+00 -2.161867721e+00 -2.294970672e+00 -2.298379702e+00 -1.495806147e+00 -1.658005726e+00 -2.229239778e+00 -1.140648611e+00 -1.846294726e+00 1.78 -2.270902945e+00 -9.952719692e-01 -2.077174565e+00 -2.275516789e+00 -2.280130633e+00 -1.401338327e+00 -1.539310083e+00 -2.163439065e+00 -1.041099685e+00 -1.754734660e+00 1.80 -2.222841122e+00 -8.492591043e-01 -1.968242572e+00 -2.228116359e+00 -2.233391596e+00 -1.302936889e+00 -1.418120768e+00 -2.076066846e+00 -9.442576857e-01 -1.652098591e+00 1.82 -2.150891291e+00 -7.098932591e-01 -1.840234617e+00 -2.156357664e+00 -2.161824038e+00 -1.202218369e+00 -1.296424927e+00 -1.971159043e+00 -8.513585498e-01 -1.540787362e+00 1.84 -2.058728951e+00 -5.790427154e-01 -1.698560410e+00 -2.064004966e+00 -2.069280981e+00 -1.100824228e+00 -1.175304092e+00 -1.852882900e+00 -7.629548512e-01 -1.423217336e+00 1.86 -1.950185935e+00 -4.579188905e-01 -1.548676474e+00 -1.954972491e+00 -1.959759047e+00 -1.000312370e+00 -1.055487364e+00 -1.725206545e+00 -6.792373988e-01 -1.301817060e+00 1.88 -1.829245556e+00 -3.471708763e-01 -1.395875250e+00 -1.833309305e+00 -1.837373053e+00 -9.020330724e-01 -9.376141371e-01 -1.589947260e+00 -6.001784178e-01 -1.179024281e+00 1.90 -1.700036930e+00 -2.473312380e-01 -1.245334398e+00 -1.703207589e+00 -1.706378248e+00 -8.072959527e-01 -8.224349628e-01 -1.448147291e+00 -5.258530554e-01 -1.057283267e+00 1.92 -1.566006359e+00 -1.591901099e-01 -1.101375705e+00 -1.568182722e+00 -1.570359085e+00 -7.171369844e-01 -7.108291941e-01 -1.300834116e+00 -4.564082956e-01 -9.386263081e-01 1.94 -1.427392382e+00 -8.324947017e-02 -9.650188944e-01 -1.428566359e+00 -1.429740336e+00 -6.315236096e-01 -6.029347560e-01 -1.148097264e+00 -3.913443510e-01 -8.233208333e-01 1.96 -1.283679098e+00 -1.958796227e-02 -8.358273943e-01 -1.283941724e+00 -1.284204350e+00 -5.501490162e-01 -4.991003712e-01 -9.902127899e-01 -3.299774394e-01 -7.111080329e-01 1.98 -1.134519764e+00 3.208756507e-02 -7.128182672e-01 -1.134053701e+00 -1.133587639e+00 -4.726964253e-01 -3.997731255e-01 -8.292640566e-01 -2.718453796e-01 -6.017416773e-01 2.00 -9.800428701e-01 7.256887346e-02 -5.946304921e-01 -9.790702369e-01 -9.780976037e-01 -3.988281516e-01 -3.053440544e-01 -6.678699989e-01 -2.167230433e-01 -4.950948117e-01 2.02 -8.211049210e-01 1.034980865e-01 -4.800912787e-01 -8.198295649e-01 -8.185542089e-01 -3.282820934e-01 -2.162958493e-01 -5.088256313e-01 -1.645022469e-01 -3.913289483e-01 2.04 -6.606260214e-01 1.267797943e-01 -3.695646664e-01 -6.592145986e-01 -6.578031758e-01 -2.614114198e-01 -1.337004542e-01 -3.555316219e-01 -1.154967775e-01 -2.915913964e-01 2.06 -5.020517496e-01 1.444328793e-01 -2.639203053e-01 -5.006336053e-01 -4.992154610e-01 -1.987149204e-01 -5.868335478e-02 -2.114421093e-01 -7.007588552e-02 -1.972523545e-01 2.08 -3.488083015e-01 1.581362388e-01 -1.640158478e-01 -3.474754702e-01 -3.461426390e-01 -1.406620041e-01 7.849667299e-03 -7.981161944e-02 -2.858614684e-02 -1.096397774e-01 2.10 -2.042449937e-01 1.688674037e-01 -7.084182550e-02 -2.030546543e-01 -2.018643150e-01 -8.771057525e-02 6.533485753e-02 3.642306075e-02 8.648096502e-03 -3.001936535e-02 2.12 -7.155805492e-02 1.771347880e-01 1.399758113e-02 -7.054594542e-02 -6.953383591e-02 -4.042219243e-02 1.135763904e-01 1.347894876e-01 4.127148203e-02 4.043308931e-02 2.14 4.632188987e-02 1.833848535e-01 8.890349936e-02 4.713691400e-02 4.795193813e-02 6.664286646e-04 1.526340005e-01 2.134909175e-01 6.895210511e-02 1.006959808e-01 2.16 1.469068098e-01 1.880765480e-01 1.525201288e-01 1.475227716e-01 1.481387334e-01 3.512695332e-02 1.827775179e-01 2.719710278e-01 9.144993946e-02 1.500551545e-01 2.18 2.282533626e-01 1.912661585e-01 2.038191398e-01 2.286851637e-01 2.291169648e-01 6.267482076e-02 2.044130512e-01 3.112625629e-01 1.086287919e-01 1.880696509e-01 2.20 2.891062830e-01 1.927819894e-01 2.421930294e-01 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