# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuSFeS3 # 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 8.665136085e+02 nan nan 0.92 8.111447120e+02 nan nan 0.94 7.564768727e+02 nan nan 0.96 7.014773670e+02 nan nan 0.98 6.473181753e+02 7.223407183e+02 nan 1.00 5.948977947e+02 6.742941227e+02 nan 1.02 5.459596095e+02 6.325832505e+02 7.633660121e+02 1.04 5.007875998e+02 5.959886587e+02 7.165625741e+02 1.06 4.590125356e+02 5.613084929e+02 6.733706087e+02 1.08 4.203379895e+02 5.280324548e+02 6.328743369e+02 1.10 3.845200414e+02 4.959511510e+02 5.945838814e+02 1.12 3.513530810e+02 4.649537955e+02 5.581531177e+02 1.14 3.206591655e+02 4.349967030e+02 5.233461598e+02 1.16 2.922804864e+02 4.060793797e+02 4.900096758e+02 1.18 2.660738376e+02 3.782267185e+02 4.580504486e+02 1.20 2.419058681e+02 3.514759164e+02 4.274173539e+02 1.22 2.196503835e+02 3.258672167e+02 3.980871039e+02 1.24 1.991869525e+02 3.014376595e+02 3.700531125e+02 1.26 1.803999886e+02 2.782169066e+02 3.433173619e+02 1.28 1.631782729e+02 2.562248664e+02 3.178844663e+02 1.30 1.474147636e+02 2.354706357e+02 2.937574481e+02 1.32 1.330065684e+02 2.159523442e+02 2.709349259e+02 1.34 1.198546176e+02 1.976575128e+02 2.494092782e+02 1.36 1.078640345e+02 1.805639810e+02 2.291658197e+02 1.38 9.694503757e+01 1.646411928e+02 2.101827503e+02 1.40 8.701303819e+01 1.498514817e+02 1.924314399e+02 1.42 7.798832277e+01 1.361513571e+02 1.758772306e+02 1.44 6.979602400e+01 1.234928190e+02 1.604800891e+02 1.46 6.236604641e+01 1.118245892e+02 1.461952292e+02 1.48 5.563301208e+01 1.010932015e+02 1.329740379e+02 1.50 4.953617154e+01 9.124397525e+01 1.207650112e+02 1.52 4.401928978e+01 8.222187242e+01 1.095146592e+02 1.54 3.903083511e+01 7.397236192e+01 9.916851085e+01 1.56 3.452376362e+01 6.644202733e+01 8.967187048e+01 1.58 3.045472937e+01 5.957887125e+01 8.097024390e+01 1.60 2.678358353e+01 5.333270824e+01 7.300990965e+01 1.62 2.347358889e+01 4.765547933e+01 6.573836773e+01 1.64 2.049126448e+01 4.250148272e+01 5.910448801e+01 1.66 1.780608276e+01 3.782752768e+01 5.305911584e+01 1.68 1.539021749e+01 3.359303339e+01 4.755547283e+01 1.70 1.321834688e+01 2.976007477e+01 4.254931928e+01 1.72 1.126747096e+01 2.629338123e+01 3.799905446e+01 1.74 9.516738287e+00 2.316028370e+01 3.386576456e+01 1.76 7.947234650e+00 2.033056854e+01 3.011320081e+01 1.78 6.541391841e+00 1.777620784e+01 2.670754388e+01 1.80 5.283012983e+00 1.547139259e+01 2.361750564e+01 1.82 4.157404790e+00 1.339253963e+01 2.081438703e+01 1.84 3.151264161e+00 1.151816514e+01 1.827195856e+01 1.86 2.252568499e+00 9.828753092e+00 1.596633285e+01 1.88 1.450518404e+00 8.306625517e+00 1.387601623e+01 1.90 7.354347976e-01 6.935810553e+00 1.198175074e+01 1.92 9.859681647e-02 5.701908175e+00 1.026609449e+01 1.94 -4.678460764e-01 4.591964546e+00 8.713276049e+00 1.96 -9.709519852e-01 3.594351854e+00 7.309068759e+00 1.98 -1.417059158e+00 2.698642628e+00 6.040651143e+00 2.00 -1.811855268e+00 1.895436306e+00 4.896390617e+00 2.02 -2.160453382e+00 1.176194575e+00 3.865635792e+00 2.04 -2.467271832e+00 5.331353594e-01 2.938592678e+00 2.06 -2.735922551e+00 -4.083428027e-02 2.106255547e+00 2.08 -2.969685295e+00 -5.521775440e-01 1.360346056e+00 2.10 -3.171590505e+00 -1.006782311e+00 6.932568431e-01 2.12 -3.344437235e+00 -1.410010807e+00 9.799957381e-02 2.14 -3.490809860e+00 -1.766745104e+00 -4.318432205e-01 2.16 -3.613116216e+00 -2.081430309e+00 -9.022531064e-01 2.18 -3.713640453e+00 -2.358115358e+00 -1.318970564e+00 2.20 -3.794488635e+00 -2.600483020e+00 -1.687261741e+00 2.22 -3.857589252e+00 -2.811880949e+00 -2.011905731e+00 2.24 -3.904707472e+00 -2.995350965e+00 -2.297237678e+00 2.26 -3.937458291e+00 -3.153655917e+00 -2.547188279e+00 2.28 -3.957318628e+00 -3.289304190e+00 -2.765319811e+00 2.30 -3.965638461e+00 -3.404572121e+00 -2.954859042e+00 2.32 -3.963651095e+00 -3.501524536e+00 -3.118727356e+00 2.34 -3.952482609e+00 -3.582033475e+00 -3.259568204e+00 2.36 -3.933160549e+00 -3.647795333e+00 -3.379772200e+00 2.38 -3.906621955e+00 -3.700346546e+00 -3.481500064e+00 2.40 -3.873720732e+00 -3.741077884e+00 -3.566703506e+00 2.42 -3.835234446e+00 -3.771247547e+00 -3.637144347e+00 2.44 -3.791870589e+00 -3.791993122e+00 -3.694411940e+00 2.46 -3.744272334e+00 -3.804342479e+00 -3.739939049e+00 2.48 -3.693021250e+00 -3.809216838e+00 -3.775005981e+00 2.50 -3.638599271e+00 -3.807325428e+00 -3.800582149e+00 2.52 -3.581409251e+00 -3.799216605e+00 -3.817402339e+00 2.54 -3.521822691e+00 -3.785401682e+00 -3.826152059e+00 2.56 -3.460183159e+00 -3.766360789e+00 -3.827475956e+00 2.58 -3.396808055e+00 -3.742544548e+00 -3.821979984e+00 2.60 -3.331990284e+00 -3.714375676e+00 -3.810233469e+00 2.62 -3.265999825e+00 -3.682250498e+00 -3.792771056e+00 2.64 -3.199085212e+00 -3.646540384e+00 -3.770094572e+00 2.66 -3.131474924e+00 -3.607593119e+00 -3.742674786e+00 2.68 -3.063378698e+00 -3.565734196e+00 -3.710953085e+00 2.70 -2.994988757e+00 -3.521268050e+00 -3.675343063e+00 2.72 -2.926480978e+00 -3.474479226e+00 -3.636232029e+00 2.74 -2.858015974e+00 -3.425633486e+00 -3.593982439e+00 2.76 -2.789740125e+00 -3.374978862e+00 -3.548933258e+00 2.78 -2.721786538e+00 -3.322746653e+00 -3.501401247e+00 2.80 -2.654275953e+00 -3.269152370e+00 -3.451682185e+00 2.82 -2.587317594e+00 -3.214396638e+00 -3.400052036e+00 2.84 -2.521009967e+00 -3.158666040e+00 -3.346768044e+00 2.86 -2.455441610e+00 -3.102133927e+00 -3.292069785e+00 2.88 -2.390691793e+00 -3.044961184e+00 -3.236180149e+00 2.90 -2.326831182e+00 -2.987296948e+00 -3.179306288e+00 2.92 -2.263922454e+00 -2.929279303e+00 -3.121640505e+00 2.94 -2.202020878e+00 -2.871035923e+00 -3.063361096e+00 2.96 -2.141174855e+00 -2.812684688e+00 -3.004633155e+00 2.98 -2.081426434e+00 -2.754334272e+00 -2.945609331e+00 3.00 -2.022811777e+00 -2.696084691e+00 -2.886430553e+00 3.02 -1.965361614e+00 -2.638027824e+00 -2.827226704e+00 3.04 -1.909101656e+00 -2.580247912e+00 -2.768117276e+00 3.06 -1.854052979e+00 -2.522822022e+00 -2.709211980e+00 3.08 -1.800232399e+00 -2.465820491e+00 -2.650611326e+00 3.10 -1.747652800e+00 -2.409307342e+00 -2.592407173e+00 3.12 -1.696323458e+00 -2.353340683e+00 -2.534683256e+00 3.14 -1.646250335e+00 -2.297973080e+00 -2.477515670e+00 3.16 -1.597436353e+00 -2.243251907e+00 -2.420973349e+00 3.18 -1.549881652e+00 -2.189219687e+00 -2.365118501e+00 3.20 -1.503583828e+00 -2.135914398e+00 -2.310007030e+00 3.22 -1.458538159e+00 -2.083369778e+00 -2.255688937e+00 3.24 -1.414737806e+00 -2.031615604e+00 -2.202208690e+00 3.26 -1.372174010e+00 -1.980677956e+00 -2.149605586e+00 3.28 -1.330836268e+00 -1.930579469e+00 -2.097914082e+00 3.30 -1.290712501e+00 -1.881339568e+00 -2.047164122e+00 3.32 -1.251789205e+00 -1.832974690e+00 -1.997381431e+00 3.34 -1.214051598e+00 -1.785498496e+00 -1.948587803e+00 3.36 -1.177483745e+00 -1.738922067e+00 -1.900801358e+00 3.38 -1.142068688e+00 -1.693254091e+00 -1.854031211e+00 3.40 -1.107788556e+00 -1.648501035e+00 -1.808252654e+00 3.42 -1.074624670e+00 -1.604667317e+00 -1.763402826e+00 3.44 -1.042557641e+00 -1.561755456e+00 -1.719396357e+00 3.46 -1.011567458e+00 -1.519766216e+00 -1.676151298e+00 3.48 -9.816335745e-01 -1.478698752e+00 -1.633633937e+00 3.50 -9.527349825e-01 -1.438550730e+00 -1.591937653e+00 3.52 -9.248502852e-01 -1.399318453e+00 -1.551417869e+00 3.54 -8.979577624e-01 -1.360996972e+00 -1.512835837e+00 3.56 -8.720354318e-01 -1.323580197e+00 -1.475759318e+00 3.58 -8.470611052e-01 -1.287060993e+00 -1.439706446e+00 3.60 -8.230124409e-01 -1.251431276e+00 -1.404667739e+00 3.62 -7.998669923e-01 -1.216682100e+00 -1.370632475e+00 3.64 -7.776022528e-01 -1.182803740e+00 -1.337588807e+00 3.66 -7.561956974e-01 -1.149785770e+00 -1.305523877e+00 3.68 -7.356248216e-01 -1.117617133e+00 -1.274423916e+00 3.70 -7.158671771e-01 -1.086286210e+00 -1.244274348e+00 3.72 -6.969004057e-01 -1.055780883e+00 -1.215059878e+00 3.74 -6.787022700e-01 -1.026088593e+00 -1.186764577e+00 3.76 -6.612506823e-01 -9.971963961e-01 -1.159371965e+00 3.78 -6.445237317e-01 -9.690910123e-01 -1.132865085e+00 3.80 -6.284997089e-01 -9.417588761e-01 -1.107226574e+00 3.82 -6.131571293e-01 -9.151861790e-01 -1.082438726e+00 3.84 -5.984747549e-01 -8.893589109e-01 -1.058483554e+00 3.86 -5.844316138e-01 -8.642628991e-01 -1.035342848e+00 3.88 -5.710077541e-01 -8.398838428e-01 -1.012998226e+00 3.90 -5.583470447e-01 -8.162073469e-01 -9.914311827e-01 3.92 -5.474989868e-01 -7.932189521e-01 -9.706231357e-01 3.94 -5.408339322e-01 -7.709041630e-01 -9.505554661e-01 3.96 -5.419243248e-01 -7.492484746e-01 -9.312095575e-01 3.98 -5.545953951e-01 -7.282373957e-01 -9.125668313e-01 4.00 -5.802303500e-01 -7.078564717e-01 -8.946087795e-01 4.02 -6.138235920e-01 -6.880913042e-01 -8.773169943e-01 4.04 -6.431466361e-01 -6.689275704e-01 -8.606731954e-01 4.06 -6.559708836e-01 -6.503510397e-01 -8.446592554e-01 4.08 -6.538257988e-01 -6.323475896e-01 -8.292572215e-01 4.10 -6.500037640e-01 -6.149032199e-01 -8.144493371e-01 4.12 -6.463933934e-01 -5.980045727e-01 -8.002180594e-01 4.14 -6.429690966e-01 -5.816627069e-01 -7.865460767e-01 4.16 -6.397220348e-01 -5.659763610e-01 -7.734163228e-01 4.18 -6.366436611e-01 -5.511607082e-01 -7.608119906e-01 4.20 -6.337257141e-01 -5.375547393e-01 -7.487165435e-01 4.22 -6.309602135e-01 -5.256081078e-01 -7.371137259e-01 4.24 -6.283394534e-01 -5.158230500e-01 -7.259875719e-01 4.26 -6.258605524e-01 -5.086048935e-01 -7.153224130e-01 4.28 -6.235998437e-01 -5.039457222e-01 -7.051028849e-01 4.30 -6.218076067e-01 -5.008517454e-01 -6.953139322e-01 4.32 -6.209011590e-01 -4.964694874e-01 -6.859408133e-01 4.34 -6.214078028e-01 -4.865999137e-01 -6.769691039e-01 4.36 -6.238371953e-01 -4.758026317e-01 -6.683846989e-01 4.38 -6.284495454e-01 -4.653406941e-01 -6.601738149e-01 4.40 -6.349071904e-01 -4.552044039e-01 -6.523229910e-01 4.42 -6.418589816e-01 -4.453842644e-01 -6.448190886e-01 4.44 -6.466681874e-01 -4.358709795e-01 -6.376492919e-01 4.46 -6.460853447e-01 -4.266554544e-01 -6.308011062e-01 4.48 -6.430179262e-01 -4.177287946e-01 -6.242623572e-01 4.50 -6.416500072e-01 -4.090823062e-01 -6.180211885e-01 4.52 -6.402914205e-01 -4.007074946e-01 -6.120660595e-01 4.54 -6.389411732e-01 -3.925960634e-01 -6.063857425e-01 4.56 -6.375983105e-01 -3.847399137e-01 -6.009693199e-01 4.58 -6.362619151e-01 -3.771311416e-01 -5.958061801e-01 4.60 -6.349311061e-01 -3.697620374e-01 -5.908860144e-01 4.62 -6.336050384e-01 -3.626250831e-01 -5.861988125e-01 4.64 -6.322829017e-01 -3.557129506e-01 -5.817348584e-01 4.66 -6.309639201e-01 -3.490184992e-01 -5.774847260e-01 4.68 -6.296473506e-01 -3.425347735e-01 -5.734392740e-01 4.70 -6.283324831e-01 -3.362550007e-01 -5.695896418e-01 4.72 -6.270186390e-01 -3.301725879e-01 -5.659272438e-01 4.74 -6.257051705e-01 -3.242811198e-01 -5.624437647e-01 4.76 -6.243874209e-01 -3.185694825e-01 -5.591317412e-01 4.78 -6.229787976e-01 -3.129326865e-01 -5.559932141e-01 4.80 -6.211823172e-01 -3.070505236e-01 -5.530362756e-01 4.82 -6.184198966e-01 -3.003783013e-01 -5.502128879e-01 4.84 -6.136912545e-01 -2.921353293e-01 -5.472394444e-01 4.86 -6.052566597e-01 -2.812522611e-01 -5.431839355e-01 4.88 -5.900500253e-01 -2.662620749e-01 -5.356907481e-01 4.90 -5.627943793e-01 -2.451449238e-01 -5.197813088e-01 4.92 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