# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = TaW3 # 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 2022-12-14 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 4.126593086e+03 nan nan 0.92 3.681067601e+03 nan nan 0.94 3.291194152e+03 nan nan 0.96 2.949516999e+03 nan nan 0.98 2.649782684e+03 nan nan 1.00 2.386064191e+03 3.787783855e+03 4.414107673e+03 1.02 2.141582629e+03 3.398058307e+03 3.962138950e+03 1.04 1.926041141e+03 3.054241158e+03 3.562271976e+03 1.06 1.735593733e+03 2.751709135e+03 3.208204394e+03 1.08 1.567236615e+03 2.484048033e+03 2.894185212e+03 1.10 1.417803254e+03 2.246546967e+03 2.615194759e+03 1.12 1.284794179e+03 2.035518504e+03 2.366840124e+03 1.14 1.166274815e+03 1.847762074e+03 2.145347146e+03 1.16 1.060458493e+03 1.680450001e+03 1.948046107e+03 1.18 9.658070629e+02 1.531056415e+03 1.772722995e+03 1.20 8.808246769e+02 1.397356889e+03 1.615824569e+03 1.22 8.042734358e+02 1.277405266e+03 1.475129821e+03 1.24 7.351126437e+02 1.169943264e+03 1.348760895e+03 1.26 6.724552352e+02 1.073032721e+03 1.235081693e+03 1.28 6.155215314e+02 9.852663910e+02 1.132653671e+03 1.30 5.636421724e+02 9.055943151e+02 1.040218006e+03 1.32 5.162697102e+02 8.330685085e+02 9.566693699e+02 1.34 4.729188545e+02 7.669312109e+02 8.809788343e+02 1.36 4.331708689e+02 7.065931162e+02 8.122002312e+02 1.38 3.966889631e+02 6.515152446e+02 7.494955074e+02 1.40 3.631823761e+02 6.010859477e+02 6.921353326e+02 1.42 3.323871432e+02 5.547210885e+02 6.395812028e+02 1.44 3.040451468e+02 5.119374975e+02 5.913680094e+02 1.46 2.779187145e+02 4.723538152e+02 5.468322479e+02 1.48 2.537869619e+02 4.356397327e+02 5.056750593e+02 1.50 2.314511150e+02 4.015360520e+02 4.676851835e+02 1.52 2.107411389e+02 3.698354636e+02 4.326585033e+02 1.54 1.915347088e+02 3.403562033e+02 4.003014810e+02 1.56 1.737292321e+02 3.129420775e+02 3.703206414e+02 1.58 1.572296195e+02 2.874609964e+02 3.424620173e+02 1.60 1.419406123e+02 2.638048403e+02 3.165407796e+02 1.62 1.277739161e+02 2.418666018e+02 2.923887327e+02 1.64 1.147319199e+02 2.215268781e+02 2.698476049e+02 1.66 1.027802779e+02 2.026732509e+02 2.487858371e+02 1.68 9.169749035e+01 1.852039037e+02 2.290864498e+02 1.70 8.144024971e+01 1.690188281e+02 2.106436520e+02 1.72 7.201413351e+01 1.540131044e+02 1.933643828e+02 1.74 6.338680200e+01 1.401799150e+02 1.771736953e+02 1.76 5.551027946e+01 1.274486243e+02 1.620073393e+02 1.78 4.833922511e+01 1.156026071e+02 1.478112761e+02 1.80 4.194497959e+01 1.045832230e+02 1.345380527e+02 1.82 3.623586450e+01 9.435205477e+01 1.221478380e+02 1.84 3.108641538e+01 8.485833990e+01 1.106082095e+02 1.86 2.645776528e+01 7.605276779e+01 9.988751779e+01 1.88 2.231005302e+01 6.790027882e+01 8.994115476e+01 1.90 1.860352308e+01 6.038620196e+01 8.072001169e+01 1.92 1.529925001e+01 5.347362210e+01 7.220942041e+01 1.94 1.235959249e+01 4.712655215e+01 6.437830684e+01 1.96 9.748795208e+00 4.131165539e+01 5.717862324e+01 1.98 7.433640865e+00 3.601330452e+01 5.056458676e+01 2.00 5.386400945e+00 3.120435155e+01 4.449839518e+01 2.02 3.624510121e+00 2.708228598e+01 3.929723313e+01 2.04 2.070466687e+00 2.333067127e+01 3.452428500e+01 2.06 7.015687632e-01 1.991994194e+01 3.015998944e+01 2.08 -4.996582852e-01 1.682231084e+01 2.617895506e+01 2.10 -1.547932247e+00 1.401169198e+01 2.255660414e+01 2.12 -2.456348562e+00 1.146657253e+01 1.927031181e+01 2.14 -3.238045481e+00 9.166448746e+00 1.629712609e+01 2.16 -3.914452150e+00 7.091175867e+00 1.361500799e+01 2.18 -4.508014039e+00 5.221818634e+00 1.120305802e+01 2.20 -5.038493639e+00 3.547087584e+00 9.040602079e+00 2.22 -5.522918429e+00 2.058561998e+00 7.107496409e+00 2.24 -5.972255900e+00 7.469675307e-01 5.384446726e+00 2.26 -6.390528250e+00 -3.966374152e-01 3.852547677e+00 2.28 -6.774504790e+00 -1.386707610e+00 2.493161600e+00 2.30 -7.120189027e+00 -2.244332199e+00 1.287041672e+00 2.32 -7.422540655e+00 -2.990237945e+00 2.152513450e-01 2.34 -7.676501201e+00 -3.644273661e+00 -7.399941870e-01 2.36 -7.884698846e+00 -4.224085350e+00 -1.595192014e+00 2.38 -8.054165917e+00 -4.742945625e+00 -2.365615759e+00 2.40 -8.191867330e+00 -5.212565249e+00 -3.065234128e+00 2.42 -8.304556781e+00 -5.643179589e+00 -3.705973291e+00 2.44 -8.397429077e+00 -6.042518531e+00 -4.296028240e+00 2.46 -8.472979637e+00 -6.416216801e+00 -4.843155410e+00 2.48 -8.533114720e+00 -6.768432325e+00 -5.354743204e+00 2.50 -8.579430627e+00 -7.102316121e+00 -5.837128344e+00 2.52 -8.613201830e+00 -7.418983830e+00 -6.293635282e+00 2.54 -8.634152358e+00 -7.714046820e+00 -6.718973372e+00 2.56 -8.641363698e+00 -7.981687073e+00 -7.105655274e+00 2.58 -8.633807023e+00 -8.215944538e+00 -7.445847511e+00 2.60 -8.610315762e+00 -8.411032728e+00 -7.731436881e+00 2.62 -8.569993046e+00 -8.563309067e+00 -7.957205758e+00 2.64 -8.513814742e+00 -8.676687146e+00 -8.129897446e+00 2.66 -8.443760449e+00 -8.756849304e+00 -8.259015025e+00 2.68 -8.361776613e+00 -8.809328254e+00 -8.353822079e+00 2.70 -8.269663126e+00 -8.839520564e+00 -8.423303470e+00 2.72 -8.168774828e+00 -8.852040843e+00 -8.475196523e+00 2.74 -8.059923303e+00 -8.848728678e+00 -8.512953456e+00 2.76 -7.943823495e+00 -8.830708872e+00 -8.538935347e+00 2.78 -7.821154597e+00 -8.799117562e+00 -8.555448903e+00 2.80 -7.692477447e+00 -8.755567427e+00 -8.564714058e+00 2.82 -7.558064465e+00 -8.701985462e+00 -8.568572535e+00 2.84 -7.418007516e+00 -8.639500167e+00 -8.567623946e+00 2.86 -7.272372864e+00 -8.568991333e+00 -8.562088110e+00 2.88 -7.121352141e+00 -8.491320781e+00 -8.552116136e+00 2.90 -6.965782248e+00 -8.407376729e+00 -8.537812256e+00 2.92 -6.806728181e+00 -8.318072440e+00 -8.519212848e+00 2.94 -6.645264134e+00 -8.224305669e+00 -8.496313054e+00 2.96 -6.482419240e+00 -8.126911044e+00 -8.469070035e+00 2.98 -6.319050924e+00 -8.026398904e+00 -8.437403814e+00 3.00 -6.156008171e+00 -7.923112958e+00 -8.401303905e+00 3.02 -5.994145953e+00 -7.817320396e+00 -8.360740546e+00 3.04 -5.834261221e+00 -7.709070826e+00 -8.315303671e+00 3.06 -5.676914647e+00 -7.598347392e+00 -8.264463367e+00 3.08 -5.522332292e+00 -7.485112386e+00 -8.207648523e+00 3.10 -5.370655826e+00 -7.369297534e+00 -8.144235960e+00 3.12 -5.222015273e+00 -7.250831286e+00 -8.073590823e+00 3.14 -5.076479619e+00 -7.129656734e+00 -7.995159806e+00 3.16 -4.934093704e+00 -7.005574567e+00 -7.908414729e+00 3.18 -4.794899920e+00 -6.878359566e+00 -7.812824050e+00 3.20 -4.658938013e+00 -6.747789495e+00 -7.707857638e+00 3.22 -4.526273269e+00 -6.613776043e+00 -7.593241027e+00 3.24 -4.397043369e+00 -6.476734001e+00 -7.469626740e+00 3.26 -4.271262099e+00 -6.337179357e+00 -7.337894882e+00 3.28 -4.148903564e+00 -6.195625872e+00 -7.198918751e+00 3.30 -4.029910732e+00 -6.052585414e+00 -7.053562723e+00 3.32 -3.914206479e+00 -5.908545518e+00 -6.902703242e+00 3.34 -3.801660902e+00 -5.763998553e+00 -6.747278872e+00 3.36 -3.692089216e+00 -5.619448175e+00 -6.588262147e+00 3.38 -3.585336640e+00 -5.475401169e+00 -6.426635303e+00 3.40 -3.481275569e+00 -5.332367795e+00 -6.263383431e+00 3.42 -3.379756570e+00 -5.190795085e+00 -6.099392399e+00 3.44 -3.280543461e+00 -5.050866268e+00 -5.935146095e+00 3.46 -3.183486133e+00 -4.912706754e+00 -5.771031429e+00 3.48 -3.088534310e+00 -4.776446758e+00 -5.607441022e+00 3.50 -2.995647795e+00 -4.642185510e+00 -5.444783837e+00 3.52 -2.904793960e+00 -4.510009620e+00 -5.283480696e+00 3.54 -2.815948828e+00 -4.380009672e+00 -5.123959507e+00 3.56 -2.729098307e+00 -4.252281363e+00 -4.966654481e+00 3.58 -2.644239591e+00 -4.126941323e+00 -4.812005340e+00 3.60 -2.561354196e+00 -4.004130646e+00 -4.660461234e+00 3.62 -2.480345276e+00 -3.883964425e+00 -4.512428463e+00 3.64 -2.401076757e+00 -3.766424605e+00 -4.368109395e+00 3.66 -2.323403581e+00 -3.651510653e+00 -4.227665444e+00 3.68 -2.247178999e+00 -3.539347710e+00 -4.091273083e+00 3.70 -2.172303942e+00 -3.430093602e+00 -3.959124255e+00 3.72 -2.098745662e+00 -3.323885315e+00 -3.831377219e+00 3.74 -2.026424149e+00 -3.220725761e+00 -3.708007218e+00 3.76 -1.955245420e+00 -3.120582570e+00 -3.588942535e+00 3.78 -1.885154124e+00 -3.023422740e+00 -3.474115170e+00 3.80 -1.816188793e+00 -2.929212489e+00 -3.363461133e+00 3.82 -1.748399926e+00 -2.837906054e+00 -3.256901933e+00 3.84 -1.681829799e+00 -2.749414267e+00 -3.154294809e+00 3.86 -1.616518018e+00 -2.663637765e+00 -3.055482931e+00 3.88 -1.552503788e+00 -2.580475648e+00 -2.960312313e+00 3.90 -1.489824624e+00 -2.499825101e+00 -2.868632145e+00 3.92 -1.428516258e+00 -2.421594714e+00 -2.780295150e+00 3.94 -1.368611147e+00 -2.345728484e+00 -2.695157998e+00 3.96 -1.310136600e+00 -2.272178774e+00 -2.613081777e+00 3.98 -1.253116408e+00 -2.200901073e+00 -2.533933220e+00 4.00 -1.197570236e+00 -2.131853221e+00 -2.457587444e+00 4.02 -1.143519481e+00 -2.064974496e+00 -2.383907552e+00 4.04 -1.090984842e+00 -2.000142302e+00 -2.312682918e+00 4.06 -1.039739023e+00 -1.937213657e+00 -2.243680125e+00 4.08 -9.903354046e-01 -1.876038212e+00 -2.176660651e+00 4.10 -9.446850608e-01 -1.816457068e+00 -2.111380053e+00 4.12 -9.009026099e-01 -1.758310935e+00 -2.047599181e+00 4.14 -8.550656882e-01 -1.701469083e+00 -1.985122319e+00 4.16 -8.063899797e-01 -1.645803961e+00 -1.923765088e+00 4.18 -7.573119460e-01 -1.591180223e+00 -1.863342806e+00 4.20 -7.113215317e-01 -1.537452217e+00 -1.803670232e+00 4.22 -6.698593922e-01 -1.484489725e+00 -1.744599153e+00 4.24 -6.332962630e-01 -1.432252071e+00 -1.686131066e+00 4.26 -6.013918562e-01 -1.380718098e+00 -1.628303821e+00 4.28 -5.729812764e-01 -1.329905633e+00 -1.571153104e+00 4.30 -5.477116476e-01 -1.279849618e+00 -1.514712406e+00 4.32 -5.255675204e-01 -1.230582696e+00 -1.459012046e+00 4.34 -5.062779759e-01 -1.182133769e+00 -1.404078292e+00 4.36 -4.894577330e-01 -1.134523950e+00 -1.349932644e+00 4.38 -4.749807982e-01 -1.087769400e+00 -1.296590734e+00 4.40 -4.620074619e-01 -1.041882212e+00 -1.244061105e+00 4.42 -4.492399045e-01 -9.968548276e-01 -1.192344504e+00 4.44 -4.358968666e-01 -9.526944027e-01 -1.141435807e+00 4.46 -4.214849030e-01 -9.093640429e-01 -1.091317254e+00 4.48 -4.057124012e-01 -8.667343741e-01 -1.041954257e+00 4.50 -3.884202182e-01 -8.246312359e-01 -9.932985333e-01 4.52 -3.695462254e-01 -7.840167411e-01 -9.453083719e-01 4.54 -3.491561931e-01 -7.456064435e-01 -8.977192039e-01 4.56 -3.272634723e-01 -7.072602988e-01 -8.511240070e-01 4.58 -3.044130223e-01 -6.680127620e-01 -8.070410817e-01 4.60 -2.812552678e-01 -6.280713004e-01 -7.647199796e-01 4.62 -2.582929815e-01 -5.883186579e-01 -7.209472762e-01 4.64 -2.359053825e-01 -5.490047767e-01 -6.743992724e-01 4.66 -2.143706810e-01 -5.099072529e-01 -6.249172814e-01 4.68 -1.938849162e-01 -4.711158284e-01 -5.770094229e-01 4.70 -1.745777392e-01 -4.330759027e-01 -5.338866208e-01 4.72 -1.565257691e-01 -3.957896852e-01 -4.975743277e-01 4.74 -1.397638120e-01 -3.589683250e-01 -4.653511040e-01 4.76 -1.242938193e-01 -3.234095754e-01 -4.338968072e-01 4.78 -1.100913356e-01 -2.896265094e-01 -4.015673903e-01 4.80 -9.711299764e-02 -2.578535627e-01 -3.678143598e-01 4.82 -8.530195395e-02 -2.281034422e-01 -3.326249701e-01 4.84 -7.459160762e-02 -2.004498746e-01 -2.967296920e-01 4.86 -6.490907782e-02 -1.751403211e-01 -2.618872960e-01 4.88 -5.617772911e-02 -1.521587489e-01 -2.290426137e-01 4.90 -4.831899486e-02 -1.312875568e-01 -1.984741510e-01 4.92 -4.125905393e-02 -1.122559892e-01 -1.701428106e-01 4.94 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-2.305808506e-05 5.30 6.686739504e-12 1.761020311e-11 2.641532450e-11 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 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