# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Smirnova-D-E-Starikov-S-V-Vlasova-A-M--Mg-H # implementation = 2018--Smirnova-D-E--Mg-H--LAMMPS--ipr1 # composition = HMg3 # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 1.604567172e+02 nan nan 0.98 1.471801718e+02 nan nan 1.00 1.347327419e+02 nan nan 1.02 1.231931303e+02 nan nan 1.04 1.124352705e+02 nan nan 1.06 1.024514839e+02 nan nan 1.08 9.324856330e+01 1.405152192e+02 nan 1.10 8.484463235e+01 1.298781145e+02 1.467204849e+02 1.12 7.707862103e+01 1.196121777e+02 1.361006934e+02 1.14 7.005346517e+01 1.102382244e+02 1.264739823e+02 1.16 6.364550663e+01 1.014411027e+02 1.173408573e+02 1.18 5.782753726e+01 9.321696087e+01 1.086552414e+02 1.20 5.257675249e+01 8.553367038e+01 1.003944638e+02 1.22 4.784477377e+01 7.839106147e+01 9.253443821e+01 1.24 4.357667482e+01 7.176867484e+01 8.509157949e+01 1.26 3.971351023e+01 6.563279365e+01 7.806540531e+01 1.28 3.622795907e+01 5.997285361e+01 7.147042526e+01 1.30 3.308237300e+01 5.477795881e+01 6.532826750e+01 1.32 3.023471720e+01 5.002719336e+01 5.964519842e+01 1.34 2.765385736e+01 4.570289610e+01 5.442912468e+01 1.36 2.530580952e+01 4.179028815e+01 4.967938046e+01 1.38 2.316749157e+01 3.824782114e+01 4.536744770e+01 1.40 2.122156137e+01 3.503180223e+01 4.146798123e+01 1.42 1.944581756e+01 3.210437170e+01 3.794609047e+01 1.44 1.781907156e+01 2.944114561e+01 3.476397065e+01 1.46 1.633322616e+01 2.702643289e+01 3.189333873e+01 1.48 1.497661603e+01 2.483741358e+01 2.931957492e+01 1.50 1.373445731e+01 2.284872509e+01 2.701712612e+01 1.52 1.259438150e+01 2.103873024e+01 2.495612413e+01 1.54 1.155320420e+01 1.939502227e+01 2.310867011e+01 1.56 1.060682602e+01 1.791210490e+01 2.145726371e+01 1.58 9.744425937e+00 1.657488123e+01 1.997542732e+01 1.60 8.955607570e+00 1.536410364e+01 1.863383585e+01 1.62 8.228798836e+00 1.425951326e+01 1.740425674e+01 1.64 7.557367172e+00 1.324027210e+01 1.626389413e+01 1.66 6.933952753e+00 1.228761732e+01 1.520034816e+01 1.68 6.351284868e+00 1.139479930e+01 1.419971815e+01 1.70 5.802864064e+00 1.056055367e+01 1.325531907e+01 1.72 5.283380220e+00 9.781293186e+00 1.236151993e+01 1.74 4.790184714e+00 9.053503522e+00 1.151302185e+01 1.76 4.327714304e+00 8.372861160e+00 1.070746559e+01 1.78 3.897373880e+00 7.734644117e+00 9.949211740e+00 1.80 3.499815047e+00 7.134439451e+00 9.236639480e+00 1.82 3.134283017e+00 6.567404581e+00 8.566896701e+00 1.84 2.798372697e+00 6.031158742e+00 7.935351328e+00 1.86 2.488850803e+00 5.526043251e+00 7.337112742e+00 1.88 2.200868861e+00 5.054574043e+00 6.767412628e+00 1.90 1.933738476e+00 4.614438604e+00 6.221588578e+00 1.92 1.687401190e+00 4.203325592e+00 5.699343590e+00 1.94 1.459457879e+00 3.819164967e+00 5.203091915e+00 1.96 1.247758545e+00 3.459738864e+00 4.733930651e+00 1.98 1.051284162e+00 3.123026326e+00 4.293195598e+00 2.00 8.690808069e-01 2.807622431e+00 3.882257415e+00 2.02 6.999440284e-01 2.512521648e+00 3.501599083e+00 2.04 5.424907133e-01 2.236783201e+00 3.150903932e+00 2.06 3.950895921e-01 1.979258501e+00 2.828405232e+00 2.08 2.561724355e-01 1.738768188e+00 2.531210644e+00 2.10 1.243759190e-01 1.513854893e+00 2.255907631e+00 2.12 -2.951935212e-02 1.304831225e+00 2.001360254e+00 2.14 -1.518627775e-01 1.112375930e+00 1.767149214e+00 2.16 -2.655710008e-01 9.358020637e-01 1.551153907e+00 2.18 -3.790953654e-01 7.741472100e-01 1.351421403e+00 2.20 -4.905426646e-01 6.261555489e-01 1.166095571e+00 2.22 -5.962426631e-01 4.905469424e-01 9.934002707e-01 2.24 -6.940481307e-01 3.660163230e-01 8.319852470e-01 2.26 -7.841663310e-01 2.509207430e-01 6.806826980e-01 2.28 -8.675599579e-01 1.317776003e-01 5.384210253e-01 2.30 -9.454024851e-01 2.547366597e-02 4.043819294e-01 2.32 -1.019132882e+00 -7.218505314e-02 2.779897453e-01 2.34 -1.090213582e+00 -1.743550073e-01 1.517270178e-01 2.36 -1.157682858e+00 -2.775712653e-01 3.263224350e-02 2.38 -1.220426018e+00 -3.815797169e-01 -7.544982529e-02 2.40 -1.278988656e+00 -4.827144207e-01 -1.858260538e-01 2.42 -1.333611845e+00 -5.791531874e-01 -2.838186133e-01 2.44 -1.384458729e+00 -6.710471907e-01 -3.720238611e-01 2.46 -1.431845484e+00 -7.581983077e-01 -4.547793028e-01 2.48 -1.475914149e+00 -8.405997261e-01 -5.358829488e-01 2.50 -1.516414048e+00 -9.192877225e-01 -6.172072479e-01 2.52 -1.552852786e+00 -9.943860568e-01 -6.986578486e-01 2.54 -1.584752465e+00 -1.065056246e+00 -7.794592781e-01 2.56 -1.612020455e+00 -1.131637868e+00 -8.583144056e-01 2.58 -1.635084185e+00 -1.194533330e+00 -9.339656608e-01 2.60 -1.654492624e+00 -1.254050939e+00 -1.005990914e+00 2.62 -1.670839930e+00 -1.310353182e+00 -1.073748672e+00 2.64 -1.684703605e+00 -1.363479878e+00 -1.136615589e+00 2.66 -1.696864146e+00 -1.413480428e+00 -1.194429214e+00 2.68 -1.707997515e+00 -1.460358320e+00 -1.247390718e+00 2.70 -1.718681167e+00 -1.504111237e+00 -1.296097206e+00 2.72 -1.729343232e+00 -1.544807431e+00 -1.341279683e+00 2.74 -1.740269359e+00 -1.582550606e+00 -1.383608832e+00 2.76 -1.751364527e+00 -1.617449724e+00 -1.423685489e+00 2.78 -1.761061963e+00 -1.649580768e+00 -1.462003453e+00 2.80 -1.769059089e+00 -1.679005612e+00 -1.498980993e+00 2.82 -1.775255982e+00 -1.705776094e+00 -1.534898925e+00 2.84 -1.779641505e+00 -1.729983594e+00 -1.569189435e+00 2.86 -1.782247282e+00 -1.751719729e+00 -1.601376303e+00 2.88 -1.783128407e+00 -1.770995183e+00 -1.631399489e+00 2.90 -1.782346158e+00 -1.787725068e+00 -1.659247553e+00 2.92 -1.779966516e+00 -1.801691783e+00 -1.684932907e+00 2.94 -1.776054422e+00 -1.812542402e+00 -1.708507939e+00 2.96 -1.770649886e+00 -1.819893702e+00 -1.730093738e+00 2.98 -1.763658819e+00 -1.823641043e+00 -1.749877715e+00 3.00 -1.754916041e+00 -1.823920430e+00 -1.768041410e+00 3.02 -1.744228974e+00 -1.821070059e+00 -1.784703128e+00 3.04 -1.731365649e+00 -1.815599763e+00 -1.799816865e+00 3.06 -1.716165126e+00 -1.808158106e+00 -1.813305059e+00 3.08 -1.698642743e+00 -1.799424766e+00 -1.825070757e+00 3.10 -1.678931569e+00 -1.790073290e+00 -1.834995665e+00 3.12 -1.657311305e+00 -1.780841733e+00 -1.842975118e+00 3.14 -1.634420476e+00 -1.772221493e+00 -1.849020114e+00 3.16 -1.611359164e+00 -1.764387841e+00 -1.853160011e+00 3.18 -1.589166314e+00 -1.757151402e+00 -1.855492654e+00 3.20 -1.568618708e+00 -1.750575100e+00 -1.856043939e+00 3.22 -1.549949195e+00 -1.744720616e+00 -1.854784638e+00 3.24 -1.533038026e+00 -1.739593437e+00 -1.851611330e+00 3.26 -1.517678949e+00 -1.735165462e+00 -1.846391933e+00 3.28 -1.503663318e+00 -1.731386268e+00 -1.839042477e+00 3.30 -1.490803165e+00 -1.728001894e+00 -1.829463006e+00 3.32 -1.478884881e+00 -1.723985760e+00 -1.817448760e+00 3.34 -1.467571354e+00 -1.719167807e+00 -1.802894670e+00 3.36 -1.456580469e+00 -1.713482667e+00 -1.785853161e+00 3.38 -1.445711844e+00 -1.706840040e+00 -1.766574213e+00 3.40 -1.435044728e+00 -1.699124838e+00 -1.745526581e+00 3.42 -1.424684481e+00 -1.690188771e+00 -1.723390541e+00 3.44 -1.414733204e+00 -1.679846841e+00 -1.701031770e+00 3.46 -1.405313299e+00 -1.667952042e+00 -1.679229660e+00 3.48 -1.396542538e+00 -1.654445187e+00 -1.658390700e+00 3.50 -1.388500313e+00 -1.639340603e+00 -1.638829622e+00 3.52 -1.380715367e+00 -1.622750085e+00 -1.620802987e+00 3.54 -1.373080154e+00 -1.604899265e+00 -1.604435826e+00 3.56 -1.365672483e+00 -1.586206386e+00 -1.589752391e+00 3.58 -1.358563779e+00 -1.567135628e+00 -1.576708829e+00 3.60 -1.351815894e+00 -1.548147420e+00 -1.565214125e+00 3.62 -1.345478513e+00 -1.529673236e+00 -1.555140652e+00 3.64 -1.339553572e+00 -1.512073440e+00 -1.546314698e+00 3.66 -1.333901366e+00 -1.495618246e+00 -1.537778062e+00 3.68 -1.328390702e+00 -1.480386165e+00 -1.529103922e+00 3.70 -1.322931176e+00 -1.466318855e+00 -1.520336032e+00 3.72 -1.317434114e+00 -1.453306652e+00 -1.511519202e+00 3.74 -1.311817561e+00 -1.441244076e+00 -1.502690791e+00 3.76 -1.306010908e+00 -1.430037894e+00 -1.493883667e+00 3.78 -1.299982805e+00 -1.419610767e+00 -1.485132616e+00 3.80 -1.293734038e+00 -1.409901885e+00 -1.476474120e+00 3.82 -1.287271914e+00 -1.400867724e+00 -1.467948258e+00 3.84 -1.280605465e+00 -1.392472263e+00 -1.459586275e+00 3.86 -1.273737644e+00 -1.384661102e+00 -1.451371981e+00 3.88 -1.266673647e+00 -1.377336902e+00 -1.443251398e+00 3.90 -1.259423555e+00 -1.370452293e+00 -1.435167538e+00 3.92 -1.252006349e+00 -1.363982591e+00 -1.427069241e+00 3.94 -1.244445555e+00 -1.357894446e+00 -1.418913146e+00 3.96 -1.236768977e+00 -1.352146862e+00 -1.410665238e+00 3.98 -1.229010374e+00 -1.346687998e+00 -1.402316719e+00 4.00 -1.221211004e+00 -1.341468806e+00 -1.393901344e+00 4.02 -1.213419738e+00 -1.336442950e+00 -1.385458835e+00 4.04 -1.205691678e+00 -1.331566367e+00 -1.377035570e+00 4.06 -1.198089856e+00 -1.326796509e+00 -1.368690252e+00 4.08 -1.190676351e+00 -1.322092164e+00 -1.360477495e+00 4.10 -1.183469145e+00 -1.317412658e+00 -1.352442165e+00 4.12 -1.176467526e+00 -1.312717584e+00 -1.344617430e+00 4.14 -1.169669460e+00 -1.307965381e+00 -1.337022320e+00 4.16 -1.163072054e+00 -1.303125438e+00 -1.329666123e+00 4.18 -1.156671456e+00 -1.298177149e+00 -1.322489430e+00 4.20 -1.150461939e+00 -1.293099003e+00 -1.315401866e+00 4.22 -1.144434791e+00 -1.287880600e+00 -1.308331399e+00 4.24 -1.138581359e+00 -1.282524367e+00 -1.301239754e+00 4.26 -1.132890290e+00 -1.277033061e+00 -1.294096274e+00 4.28 -1.127340971e+00 -1.271411559e+00 -1.286861485e+00 4.30 -1.121905092e+00 -1.265664883e+00 -1.279505698e+00 4.32 -1.116545441e+00 -1.259797740e+00 -1.272009813e+00 4.34 -1.111218023e+00 -1.253814750e+00 -1.264363935e+00 4.36 -1.105873430e+00 -1.247721881e+00 -1.256566252e+00 4.38 -1.100456311e+00 -1.241526021e+00 -1.248622610e+00 4.40 -1.094910643e+00 -1.235235668e+00 -1.240545344e+00 4.42 -1.089189830e+00 -1.228858710e+00 -1.232353820e+00 4.44 -1.083243541e+00 -1.222405438e+00 -1.224073686e+00 4.46 -1.077010893e+00 -1.215888034e+00 -1.215731111e+00 4.48 -1.070416593e+00 -1.209317341e+00 -1.207313657e+00 4.50 -1.063371492e+00 -1.202707661e+00 -1.198845197e+00 4.52 -1.055769390e+00 -1.196078986e+00 -1.190374894e+00 4.54 -1.047483950e+00 -1.189456935e+00 -1.181964381e+00 4.56 -1.038361175e+00 -1.182865329e+00 -1.173679682e+00 4.58 -1.028212705e+00 -1.176290302e+00 -1.165554192e+00 4.60 -1.016877063e+00 -1.169701321e+00 -1.157607497e+00 4.62 -1.004241574e+00 -1.163063358e+00 -1.149856996e+00 4.64 -9.902094854e-01 -1.156337699e+00 -1.142318793e+00 4.66 -9.747152330e-01 -1.149480915e+00 -1.135005824e+00 4.68 -9.577847645e-01 -1.142452546e+00 -1.127928904e+00 4.70 -9.395332385e-01 -1.135213623e+00 -1.121095571e+00 4.72 -9.201029740e-01 -1.127719994e+00 -1.114511220e+00 4.74 -8.996551943e-01 -1.119920240e+00 -1.108177652e+00 4.76 -8.783859187e-01 -1.111755945e+00 -1.102094221e+00 4.78 -8.565219329e-01 -1.103157807e+00 -1.096254229e+00 4.80 -8.343137850e-01 -1.094045705e+00 -1.090646719e+00 4.82 -8.120306351e-01 -1.084327301e+00 -1.085256622e+00 4.84 -7.899659695e-01 -1.073897683e+00 -1.080067734e+00 4.86 -7.684190347e-01 -1.062642772e+00 -1.075060280e+00 4.88 -7.475896262e-01 -1.050512035e+00 -1.070213190e+00 4.90 -7.274434340e-01 -1.037502341e+00 -1.065502055e+00 4.92 -7.078644062e-01 -1.023626221e+00 -1.060909737e+00 4.94 -6.886863718e-01 -1.008914869e+00 -1.056427498e+00 4.96 -6.697118962e-01 -9.934158560e-01 -1.052048682e+00 4.98 -6.507125804e-01 -9.771940400e-01 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