# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Wen-M--Fe-H # implementation = 2021--Wen-M--Fe-H--LAMMPS--ipr1 # composition = Fe # 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 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 6.482573993e+03 nan 0.70 nan nan nan nan nan nan nan nan 5.825318296e+03 nan 0.72 nan nan nan nan nan nan nan nan 5.243716727e+03 nan 0.74 nan nan nan nan nan 4.047848249e+03 nan nan 4.727390219e+03 nan 0.76 nan nan nan nan nan 3.649414469e+03 nan nan 4.267830431e+03 nan 0.78 nan nan nan nan nan 3.294553693e+03 nan nan 3.857972547e+03 nan 0.80 nan nan nan nan nan 2.977714215e+03 nan nan 3.491796077e+03 nan 0.82 nan nan nan nan nan 2.693816646e+03 nan nan 3.164094099e+03 nan 0.84 nan nan nan 6.373869655e+03 6.373682745e+03 2.438623698e+03 nan nan 2.870154948e+03 4.174857678e+03 0.86 nan 3.772467631e+03 nan 5.841648579e+03 5.841348523e+03 2.208603826e+03 3.862732220e+03 nan 2.605898395e+03 3.807885726e+03 0.88 nan 3.446550067e+03 nan 5.361274220e+03 5.360949307e+03 2.000918578e+03 3.527595495e+03 nan 2.367688943e+03 3.476687539e+03 0.90 nan 3.151029808e+03 nan 4.926556375e+03 4.926260096e+03 1.813249363e+03 3.224306770e+03 nan 2.152324425e+03 3.177636755e+03 0.92 nan 2.882162960e+03 nan 4.532105905e+03 4.531901582e+03 1.643336976e+03 2.949492872e+03 nan 1.957113914e+03 2.907337297e+03 0.94 nan 2.637176709e+03 nan 4.173297697e+03 4.173283058e+03 1.489161638e+03 2.700169231e+03 nan 1.779802651e+03 2.662350673e+03 0.96 3.846214859e+03 2.413843992e+03 3.444436078e+03 3.846364985e+03 3.846593354e+03 1.348890240e+03 2.473495837e+03 3.561973843e+03 1.618387315e+03 2.439782685e+03 0.98 3.547544756e+03 2.210107640e+03 3.171985849e+03 3.547998620e+03 3.548455053e+03 1.220942000e+03 2.267066986e+03 3.282502121e+03 1.471139955e+03 2.237157290e+03 1.00 3.274564375e+03 2.024061776e+03 2.922431971e+03 3.275230657e+03 3.275821758e+03 1.104080430e+03 2.078842844e+03 3.026648556e+03 1.336552086e+03 2.052222043e+03 1.02 3.024370721e+03 1.853852487e+03 2.693409065e+03 3.025069727e+03 3.025656387e+03 9.971538705e+02 1.906840879e+03 2.791882653e+03 1.213236109e+03 1.882893340e+03 1.04 2.794303791e+03 1.697775361e+03 2.482768748e+03 2.794871193e+03 2.795344083e+03 8.991125727e+02 1.749247119e+03 2.576034698e+03 1.099970214e+03 1.727286337e+03 1.06 2.582427226e+03 1.554393528e+03 2.288995295e+03 2.582775100e+03 2.583080951e+03 8.092093313e+02 1.604534244e+03 2.377381942e+03 9.958087826e+02 1.583980513e+03 1.08 2.387036606e+03 1.422511373e+03 2.110770267e+03 2.387132513e+03 2.387240154e+03 7.268023547e+02 1.471359439e+03 2.194386175e+03 8.999118147e+02 1.451734056e+03 1.10 2.206640701e+03 1.301137606e+03 1.946692958e+03 2.206483566e+03 2.206371430e+03 6.512226048e+02 1.348509372e+03 2.025662084e+03 8.115545723e+02 1.329493593e+03 1.12 2.040060733e+03 1.189364038e+03 1.795554334e+03 2.039663996e+03 2.039330804e+03 5.818908070e+02 1.234913478e+03 1.870004770e+03 7.301166376e+02 1.216424599e+03 1.14 1.886196061e+03 1.086341427e+03 1.656286216e+03 1.885596506e+03 1.885079773e+03 5.182867226e+02 1.129685469e+03 1.726273471e+03 6.550504974e+02 1.111745049e+03 1.16 1.743931942e+03 9.912371797e+02 1.527885316e+03 1.743220220e+03 1.742603284e+03 4.599244363e+02 1.032062358e+03 1.593349714e+03 5.858399030e+02 1.014764986e+03 1.18 1.612180915e+03 9.033397393e+02 1.409346500e+03 1.611512036e+03 1.610905249e+03 4.063286824e+02 9.414198834e+02 1.470222371e+03 5.219934210e+02 9.248621631e+02 1.20 1.489966793e+03 8.220294016e+02 1.299680842e+03 1.489478203e+03 1.488989185e+03 3.570597760e+02 8.572200813e+02 1.356008045e+03 4.630537542e+02 8.414803128e+02 1.22 1.376408820e+03 7.466892350e+02 1.197938878e+03 1.376184793e+03 1.375902070e+03 3.116991686e+02 7.789624990e+02 1.250007522e+03 4.086076218e+02 7.641112380e+02 1.24 1.270876149e+03 6.767654405e+02 1.103303511e+03 1.270924858e+03 1.270882375e+03 2.698534736e+02 7.061878179e+02 1.151605808e+03 3.582715840e+02 6.923491343e+02 1.26 1.172787549e+03 6.117535351e+02 1.015079701e+03 1.173057517e+03 1.173233567e+03 2.311637682e+02 6.385005067e+02 1.060208664e+03 3.116963838e+02 6.257991279e+02 1.28 1.081591992e+03 5.512077046e+02 9.326578944e+02 1.082007754e+03 1.082344600e+03 1.952907255e+02 5.755388766e+02 9.752570196e+02 2.685613219e+02 5.640624658e+02 1.30 9.967596666e+02 4.947333936e+02 8.556193508e+02 9.972458349e+02 9.976817936e+02 1.620145322e+02 5.169819619e+02 8.961986744e+02 2.285861123e+02 5.067645110e+02 1.32 9.177513308e+02 4.420158355e+02 7.836202047e+02 9.182371943e+02 9.187169842e+02 1.330434997e+02 4.625202217e+02 8.225014888e+02 1.915298005e+02 4.535446040e+02 1.34 8.440410810e+02 3.927677169e+02 7.163350859e+02 8.444758018e+02 8.449492854e+02 1.097700712e+02 4.118594774e+02 7.536637281e+02 1.571738008e+02 4.040506474e+02 1.36 7.751586181e+02 3.467237572e+02 6.534495411e+02 7.755083573e+02 7.759275914e+02 9.098430447e+01 3.647243471e+02 6.892622932e+02 1.263252754e+02 3.579666418e+02 1.38 7.106722337e+02 3.036442110e+02 5.946408770e+02 7.109189514e+02 7.112472663e+02 7.572744014e+01 3.208496362e+02 6.289183374e+02 1.017265432e+02 3.150101253e+02 1.40 6.501675347e+02 2.633110052e+02 5.395894081e+02 6.503182763e+02 6.505422711e+02 6.324670356e+01 2.799908693e+02 5.723095575e+02 8.223378140e+01 2.749140203e+02 1.42 5.933374219e+02 2.255326965e+02 4.879912717e+02 5.934117784e+02 5.935322930e+02 5.295641334e+01 2.418936172e+02 5.191882656e+02 6.670202790e+01 2.374569632e+02 1.44 5.399563913e+02 1.901420050e+02 4.395914566e+02 5.399688383e+02 5.399922076e+02 4.441287313e+01 2.063286309e+02 4.693371487e+02 5.425898961e+01 2.024711006e+02 1.46 4.898065326e+02 1.569821904e+02 3.941543377e+02 4.897626222e+02 4.896989866e+02 3.727816102e+01 1.731077605e+02 4.225435553e+02 4.423880246e+01 1.697913624e+02 1.48 4.426570997e+02 1.259881902e+02 3.514478618e+02 4.425580857e+02 4.424208681e+02 3.128955162e+01 1.420589620e+02 3.785909553e+02 3.613006554e+01 1.392282620e+02 1.50 3.983111675e+02 9.990650472e+01 3.112773460e+02 3.981644030e+02 3.979721533e+02 2.624561765e+01 1.144402049e+02 3.372857049e+02 2.953813515e+01 1.127878446e+02 1.52 3.565955169e+02 7.921912779e+01 2.734977714e+02 3.564123236e+02 3.561863600e+02 2.199158863e+01 9.231964179e+01 2.984500515e+02 2.415369380e+01 9.155834849e+01 1.54 3.173480537e+02 6.279747333e+01 2.379766097e+02 3.171423762e+02 3.169049783e+02 1.840187871e+01 7.462021304e+01 2.619136467e+02 1.973378467e+01 7.447450286e+01 1.56 2.804107787e+02 4.975086449e+01 2.045835230e+02 2.801991681e+02 2.799731007e+02 1.537115860e+01 6.041405831e+01 2.275209565e+02 1.608580799e+01 6.069524041e+01 1.58 2.456254002e+02 3.937997807e+01 1.731898249e+02 2.454292519e+02 2.452368808e+02 1.281027726e+01 4.896762802e+01 1.951287007e+02 1.306010424e+01 4.955289159e+01 1.60 2.128301153e+02 3.113612165e+01 1.436641642e+02 2.126762704e+02 2.125370607e+02 1.064194719e+01 3.970542569e+01 1.646054287e+02 1.053974967e+01 4.050762101e+01 1.62 1.818930437e+02 2.458346940e+01 1.164234036e+02 1.818028549e+02 1.817291802e+02 8.801382506e+00 3.218221014e+01 1.358376583e+02 8.432436454e+00 3.313005986e+01 1.64 1.527059795e+02 1.937266693e+01 9.402914699e+01 1.526883813e+02 1.526835314e+02 7.235680361e+00 2.604786187e+01 1.099143407e+02 6.666190546e+00 2.708047090e+01 1.66 1.252237281e+02 1.522385530e+01 7.595736817e+01 1.252762236e+02 1.253355775e+02 5.900203670e+00 2.101965491e+01 8.884742665e+01 5.183751975e+00 2.209704249e+01 1.68 1.016565186e+02 1.191437107e+01 6.136110850e+01 1.017568096e+02 1.018598037e+02 4.756905789e+00 1.688051213e+01 7.179291260e+01 3.935544501e+00 1.797657928e+01 1.70 8.249113607e+01 9.253268231e+00 4.956088881e+01 8.262279055e+01 8.275583121e+01 3.773168994e+00 1.346620250e+01 5.798257432e+01 2.874992787e+00 1.455622861e+01 1.72 6.690186144e+01 7.100957098e+00 4.000910223e+01 6.705068941e+01 6.720043261e+01 2.921417687e+00 1.064456424e+01 4.679890668e+01 1.969493695e+00 1.170777176e+01 1.74 5.422701464e+01 5.351909102e+00 3.226194747e+01 5.437975666e+01 5.453287799e+01 2.178782947e+00 8.308808939e+00 3.774402564e+01 1.193392839e+00 9.332493523e+00 1.76 4.392715086e+01 3.922533400e+00 2.596684589e+01 4.407220850e+01 4.421707656e+01 1.529634762e+00 6.373567121e+00 3.041108399e+01 5.268930169e-01 7.351211378e+00 1.78 3.555833707e+01 2.746695912e+00 2.084168780e+01 3.568649234e+01 3.581406629e+01 9.624068235e-01 4.769498275e+00 2.446914786e+01 -4.441620602e-02 5.697440495e+00 1.80 2.875689980e+01 1.775096607e+00 1.664792258e+01 2.886211498e+01 2.896665752e+01 4.677108508e-01 3.436721838e+00 1.964896210e+01 -5.318948235e-01 4.314777568e+00 1.82 2.322482274e+01 9.687959764e-01 1.320417381e+01 2.330414265e+01 2.338291550e+01 3.796905641e-02 2.326304978e+00 1.573178669e+01 -9.465962860e-01 3.155324244e+00 1.84 1.871875639e+01 2.919003686e-01 1.037168896e+01 1.877156723e+01 1.882406206e+01 -3.327931978e-01 1.398443295e+00 1.253873334e+01 -1.299232615e+00 2.178840455e+00 1.86 1.504045099e+01 -2.953719253e-01 8.040309390e+00 1.506783713e+01 1.509513844e+01 -6.497597237e-01 6.207816114e-01 9.925419070e+00 -1.599172800e+00 1.352114047e+00 1.88 1.202814459e+01 -8.138275128e-01 6.120579446e+00 1.203268107e+01 1.203727759e+01 -9.189093510e-01 -3.201964178e-02 7.776152829e+00 -1.854810192e+00 6.487911370e-01 1.90 9.549607683e+00 -1.275574856e+00 4.540490053e+00 9.535200127e+00 9.520901044e+00 -1.145812382e+00 -5.806731273e-01 5.997943414e+00 -2.072481005e+00 4.703469216e-02 1.92 7.498974630e+00 -1.686921349e+00 3.242424220e+00 7.470251687e+00 7.441632101e+00 -1.335449668e+00 -1.042314683e+00 4.519236807e+00 -2.256445871e+00 -4.702364017e-01 1.94 5.794224567e+00 -2.051103264e+00 2.177076952e+00 5.756017852e+00 5.717891331e+00 -1.492226944e+00 -1.431290983e+00 3.284076368e+00 -2.410233314e+00 -9.159957534e-01 1.96 4.370892761e+00 -2.369482377e+00 1.301237125e+00 4.327682503e+00 4.284519422e+00 -1.620906186e+00 -1.762778697e+00 2.247631637e+00 -2.537134152e+00 -1.300766961e+00 1.98 3.177027232e+00 -2.642370475e+00 5.771908256e-01 3.132503378e+00 3.087988726e+00 -1.726939655e+00 -2.045992414e+00 1.374155200e+00 -2.640151785e+00 -1.633284868e+00 2.00 2.170948397e+00 -2.872674788e+00 -2.669840809e-02 2.128016075e+00 2.085060547e+00 -1.815490324e+00 -2.287604724e+00 6.316185057e-01 -2.722133355e+00 -1.920618733e+00 2.02 1.319504274e+00 -3.066010225e+00 -5.356255154e-01 1.280280714e+00 1.241016848e+00 -1.891412926e+00 -2.493161231e+00 -1.603209074e-02 -2.785703472e+00 -2.168110714e+00 2.04 5.963090311e-01 -3.227737909e+00 -9.685281422e-01 5.622197384e-01 5.280876038e-01 -1.958783558e+00 -2.666782330e+00 -5.835800685e-01 -2.833764936e+00 -2.379927747e+00 2.06 -2.376514151e-02 -3.363416504e+00 -1.341729571e+00 -5.176487634e-02 -7.980025804e-02 -2.020664188e+00 -2.812549805e+00 -1.081614913e+00 -2.869659268e+00 -2.561447142e+00 2.08 -5.771232726e-01 -3.480257340e+00 -1.679018355e+00 -5.984812616e-01 -6.198628143e-01 -2.084620051e+00 -2.939908035e+00 -1.523307863e+00 -2.900277456e+00 -2.725161501e+00 2.10 -1.073288772e+00 -3.580921277e+00 -1.986687905e+00 -1.087847245e+00 -1.102417152e+00 -2.150283075e+00 -3.051192805e+00 -1.912420421e+00 -2.926823314e+00 -2.871299758e+00 2.12 -1.515537585e+00 -3.667106933e+00 -2.267208689e+00 -1.523541768e+00 -1.531549636e+00 -2.216033535e+00 -3.147668146e+00 -2.249945805e+00 -2.949598926e+00 -2.997934352e+00 2.14 -1.905147942e+00 -3.740111987e+00 -2.521849971e+00 -1.907284668e+00 -1.909421974e+00 -2.280238070e+00 -3.230348814e+00 -2.536450126e+00 -2.968673786e+00 -3.103229523e+00 2.16 -2.243358737e+00 -3.800441510e+00 -2.751093938e+00 -2.240642288e+00 -2.237925842e+00 -2.341247156e+00 -3.300114226e+00 -2.775207529e+00 -2.983827308e+00 -3.186744163e+00 2.18 -2.532316864e+00 -3.848477140e+00 -2.954884183e+00 -2.525839809e+00 -2.519362755e+00 -2.397390052e+00 -3.357784943e+00 -2.972323509e+00 -2.994820278e+00 -3.248896836e+00 2.20 -2.773477704e+00 -3.884600377e+00 -3.133038840e+00 -2.764371962e+00 -2.755266220e+00 -2.446970539e+00 -3.403729149e+00 -3.133599053e+00 -3.001346626e+00 -3.290092133e+00 2.22 -2.968970678e+00 -3.909338692e+00 -3.285748733e+00 -2.958308649e+00 -2.947646620e+00 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