# 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 = MgS3SiS # 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 3.763439282e+02 nan nan 0.92 3.504615786e+02 nan nan 0.94 3.259404050e+02 nan nan 0.96 3.028753225e+02 nan nan 0.98 2.812988624e+02 2.901950833e+02 nan 1.00 2.611992798e+02 2.719564378e+02 nan 1.02 2.425344614e+02 2.549363537e+02 3.719634383e+02 1.04 2.252423285e+02 2.387468938e+02 3.485614939e+02 1.06 2.092485465e+02 2.234150711e+02 3.263482525e+02 1.08 1.944721705e+02 2.089618940e+02 3.053676166e+02 1.10 1.808297151e+02 1.953860778e+02 2.856284300e+02 1.12 1.682380287e+02 1.826702979e+02 2.671140757e+02 1.14 1.566162651e+02 1.707860263e+02 2.497899148e+02 1.16 1.458871790e+02 1.596972470e+02 2.336090222e+02 1.18 1.359779217e+02 1.493632845e+02 2.185165667e+02 1.20 1.268081517e+02 1.397409359e+02 2.044531294e+02 1.22 1.182466824e+02 1.307860566e+02 1.913571853e+02 1.24 1.102526550e+02 1.224547183e+02 1.791669309e+02 1.26 1.027975508e+02 1.147040794e+02 1.678216012e+02 1.28 9.585008034e+01 1.074790740e+02 1.572623927e+02 1.30 8.937794894e+01 1.007250461e+02 1.474330830e+02 1.32 8.334906395e+01 9.441476239e+01 1.382804189e+02 1.34 7.773232900e+01 8.852089946e+01 1.297543297e+02 1.36 7.249813656e+01 8.301637120e+01 1.218080121e+02 1.38 6.761864412e+01 7.787486194e+01 1.143979189e+02 1.40 6.306789776e+01 7.307117806e+01 1.074836817e+02 1.42 5.882185142e+01 6.858146369e+01 1.010279870e+02 1.44 5.485831719e+01 6.438331558e+01 9.499642101e+01 1.46 5.115673654e+01 6.045546230e+01 8.935675264e+01 1.48 4.768811268e+01 5.675121936e+01 8.403894857e+01 1.50 4.443161625e+01 5.324306707e+01 7.900192302e+01 1.52 4.137574339e+01 4.992601776e+01 7.423850899e+01 1.54 3.850914817e+01 4.679342320e+01 6.973911666e+01 1.56 3.582081625e+01 4.383766502e+01 6.549273551e+01 1.58 3.330014663e+01 4.105057238e+01 6.148754045e+01 1.60 3.093700243e+01 3.842373029e+01 5.771134302e+01 1.62 2.872173896e+01 3.594870280e+01 5.415192076e+01 1.64 2.664521552e+01 3.361719092e+01 5.079725206e+01 1.66 2.469879569e+01 3.142114053e+01 4.763567818e+01 1.68 2.287433959e+01 2.935281259e+01 4.465600944e+01 1.70 2.116419069e+01 2.740482521e+01 4.184758963e+01 1.72 1.956115917e+01 2.557017504e+01 3.920032904e+01 1.74 1.805850304e+01 2.384224382e+01 3.670471493e+01 1.76 1.664990815e+01 2.221479452e+01 3.435180570e+01 1.78 1.532946755e+01 2.068196033e+01 3.213321409e+01 1.80 1.409166097e+01 1.923822932e+01 3.004108313e+01 1.82 1.293133441e+01 1.787842630e+01 2.806805771e+01 1.84 1.184368026e+01 1.659769349e+01 2.620725405e+01 1.86 1.082421804e+01 1.539147094e+01 2.445222852e+01 1.88 9.868775672e+00 1.425547724e+01 2.279694695e+01 1.90 8.973471609e+00 1.318569107e+01 2.123575510e+01 1.92 8.134697548e+00 1.217833384e+01 1.976335092e+01 1.94 7.349101898e+00 1.122985353e+01 1.837475864e+01 1.96 6.613571845e+00 1.033690973e+01 1.706530500e+01 1.98 5.925197325e+00 9.496360059e+00 1.583059750e+01 2.00 5.281239755e+00 8.705247578e+00 1.466650469e+01 2.02 4.679122001e+00 7.960789496e+00 1.356913835e+01 2.04 4.116420395e+00 7.260366750e+00 1.253483733e+01 2.06 3.590856974e+00 6.601514541e+00 1.156015309e+01 2.08 3.100291909e+00 5.981913668e+00 1.064183655e+01 2.10 2.642716177e+00 5.399382537e+00 9.776826228e+00 2.12 2.216244459e+00 4.851869800e+00 8.962237469e+00 2.14 1.819108270e+00 4.337447510e+00 8.195352578e+00 2.16 1.449647284e+00 3.854304707e+00 7.473611779e+00 2.18 1.106291425e+00 3.400741323e+00 6.794604742e+00 2.20 7.875494206e-01 2.975157940e+00 6.156055982e+00 2.22 4.920050993e-01 2.576039483e+00 5.555801244e+00 2.24 2.183141742e-01 2.201948804e+00 4.991778774e+00 2.26 -3.479884089e-02 1.851523804e+00 4.462025946e+00 2.28 -2.685435900e-01 1.523474536e+00 3.964676025e+00 2.30 -4.840667234e-01 1.216578265e+00 3.497954978e+00 2.32 -6.824546436e-01 9.296732963e-01 3.060178318e+00 2.34 -8.647361526e-01 6.616562759e-01 2.649747978e+00 2.36 -1.031885009e+00 4.114801984e-01 2.265149204e+00 2.38 -1.184822402e+00 1.781524128e-01 1.904947455e+00 2.40 -1.324419332e+00 -3.926736445e-02 1.567785328e+00 2.42 -1.451498928e+00 -2.416690424e-01 1.252379499e+00 2.44 -1.566838671e+00 -4.298941412e-01 9.575176796e-01 2.46 -1.671172549e+00 -6.047377621e-01 6.820556128e-01 2.48 -1.765193139e+00 -7.669505514e-01 4.249140908e-01 2.50 -1.849553611e+00 -9.172406380e-01 1.850760201e-01 2.52 -1.924869666e+00 -1.056275546e+00 -3.841646582e-02 2.54 -1.991721395e+00 -1.184684084e+00 -2.464648498e-01 2.56 -2.050655077e+00 -1.303058192e+00 -4.399170060e-01 2.58 -2.102184906e+00 -1.411954755e+00 -6.195699161e-01 2.60 -2.146794645e+00 -1.511897376e+00 -7.861723213e-01 2.62 -2.184939223e+00 -1.603378106e+00 -9.404272957e-01 2.64 -2.217046501e+00 -1.686859750e+00 -1.082995698e+00 2.66 -2.243520060e+00 -1.762781042e+00 -1.214503903e+00 2.68 -2.264741252e+00 -1.831559938e+00 -1.335548717e+00 2.70 -2.281070342e+00 -1.893594609e+00 -1.446698839e+00 2.72 -2.292847559e+00 -1.949264300e+00 -1.548496116e+00 2.74 -2.300394104e+00 -1.998930152e+00 -1.641456745e+00 2.76 -2.304013103e+00 -2.042935991e+00 -1.726072419e+00 2.78 -2.303990516e+00 -2.081609087e+00 -1.802811428e+00 2.80 -2.300596008e+00 -2.115260873e+00 -1.872119703e+00 2.82 -2.294083770e+00 -2.144187647e+00 -1.934421822e+00 2.84 -2.284693306e+00 -2.168671231e+00 -1.990121972e+00 2.86 -2.272650180e+00 -2.188979615e+00 -2.039604862e+00 2.88 -2.258166728e+00 -2.205367565e+00 -2.083236599e+00 2.90 -2.241442732e+00 -2.218077208e+00 -2.121365530e+00 2.92 -2.222666066e+00 -2.227338597e+00 -2.154323041e+00 2.94 -2.202013306e+00 -2.233370244e+00 -2.182424323e+00 2.96 -2.179650312e+00 -2.236379636e+00 -2.205969102e+00 2.98 -2.155732782e+00 -2.236563728e+00 -2.225242343e+00 3.00 -2.130406775e+00 -2.234109412e+00 -2.240514912e+00 3.02 -2.103809209e+00 -2.229193973e+00 -2.252044222e+00 3.04 -2.076068339e+00 -2.221985514e+00 -2.260074837e+00 3.06 -2.047304198e+00 -2.212643375e+00 -2.264839060e+00 3.08 -2.017629032e+00 -2.201318523e+00 -2.266557486e+00 3.10 -1.987147696e+00 -2.188153931e+00 -2.265439537e+00 3.12 -1.955958039e+00 -2.173284939e+00 -2.261683971e+00 3.14 -1.924151265e+00 -2.156839598e+00 -2.255479365e+00 3.16 -1.891812273e+00 -2.138938999e+00 -2.247004580e+00 3.18 -1.859019981e+00 -2.119697585e+00 -2.236429205e+00 3.20 -1.825847628e+00 -2.099223451e+00 -2.223913979e+00 3.22 -1.792363055e+00 -2.077618630e+00 -2.209611194e+00 3.24 -1.758628977e+00 -2.054979363e+00 -2.193665084e+00 3.26 -1.724703229e+00 -2.031396355e+00 -2.176212189e+00 3.28 -1.690638993e+00 -2.006955024e+00 -2.157381709e+00 3.30 -1.656485012e+00 -1.981735728e+00 -2.137295843e+00 3.32 -1.622285770e+00 -1.955813986e+00 -2.116070103e+00 3.34 -1.588081635e+00 -1.929260687e+00 -2.093813626e+00 3.36 -1.553908439e+00 -1.902142279e+00 -2.070629462e+00 3.38 -1.519800239e+00 -1.874520957e+00 -2.046614882e+00 3.40 -1.485787033e+00 -1.846454824e+00 -2.021861741e+00 3.42 -1.451893280e+00 -1.817998053e+00 -1.996456785e+00 3.44 -1.418141053e+00 -1.789201028e+00 -1.970481860e+00 3.46 -1.384548984e+00 -1.760110466e+00 -1.944014041e+00 3.48 -1.351132250e+00 -1.730769538e+00 -1.917125626e+00 3.50 -1.317902523e+00 -1.701217954e+00 -1.889883931e+00 3.52 -1.284867872e+00 -1.671492041e+00 -1.862350773e+00 3.54 -1.252032591e+00 -1.641624788e+00 -1.834581838e+00 3.56 -1.219396949e+00 -1.611645798e+00 -1.806634580e+00 3.58 -1.186956823e+00 -1.581581396e+00 -1.778563363e+00 3.60 -1.154703183e+00 -1.551455672e+00 -1.750416857e+00 3.62 -1.122621370e+00 -1.521287678e+00 -1.722240468e+00 3.64 -1.090690090e+00 -1.491093571e+00 -1.694076488e+00 3.66 -1.058879999e+00 -1.460885778e+00 -1.665964252e+00 3.68 -1.027151678e+00 -1.430672691e+00 -1.637940280e+00 3.70 -9.954526972e-01 -1.400458244e+00 -1.610038416e+00 3.72 -9.637132421e-01 -1.370241311e+00 -1.582289964e+00 3.74 -9.318393791e-01 -1.340014874e+00 -1.554723817e+00 3.76 -8.997022853e-01 -1.309764835e+00 -1.527366574e+00 3.78 -8.671201192e-01 -1.279468316e+00 -1.500242668e+00 3.80 -8.338254785e-01 -1.249091171e+00 -1.473374471e+00 3.82 -7.994017958e-01 -1.218584258e+00 -1.446782408e+00 3.84 -7.631435392e-01 -1.187877659e+00 -1.420485062e+00 3.86 -7.236904962e-01 -1.156871346e+00 -1.394499272e+00 3.88 -6.777470089e-01 -1.125419315e+00 -1.368840230e+00 3.90 -6.126525665e-01 -1.093300713e+00 -1.343521576e+00 3.92 -4.924420303e-01 -1.060162439e+00 -1.318555486e+00 3.94 -4.696981061e-01 -1.025389898e+00 -1.293952752e+00 3.96 -5.558868618e-01 -9.877561664e-01 -1.269722873e+00 3.98 -6.372350987e-01 -9.441035151e-01 -1.245874124e+00 4.00 -6.878672551e-01 -8.773154125e-01 -1.222413635e+00 4.02 -7.230748405e-01 -7.765765396e-01 -1.199347458e+00 4.04 -7.387903443e-01 -7.433662569e-01 -1.176680638e+00 4.06 -7.333452501e-01 -7.144510347e-01 -1.154417270e+00 4.08 -7.175953380e-01 -6.878877731e-01 -1.132560547e+00 4.10 -7.058266194e-01 -6.629763860e-01 -1.111112766e+00 4.12 -6.944601944e-01 -6.393608449e-01 -1.090074164e+00 4.14 -6.833877417e-01 -6.167792831e-01 -1.069449512e+00 4.16 -6.726035593e-01 -5.949034703e-01 -1.049237028e+00 4.18 -6.621024109e-01 -5.733637364e-01 -1.029436318e+00 4.20 -6.518790481e-01 -5.518130880e-01 -1.010046474e+00 4.22 -6.419282107e-01 -5.300081194e-01 -9.910660789e-01 4.24 -6.322446337e-01 -5.079001272e-01 -9.724932392e-01 4.26 -6.228152863e-01 -4.857127239e-01 -9.543256223e-01 4.28 -6.134969050e-01 -4.639785155e-01 -9.365604922e-01 4.30 -6.038758543e-01 -4.435323985e-01 -9.191947438e-01 4.32 -5.932798435e-01 -4.255279065e-01 -9.022249350e-01 4.34 -5.807745380e-01 -4.110056534e-01 -8.856473177e-01 4.36 -5.650924449e-01 -3.974168756e-01 -8.694578663e-01 4.38 -5.444856772e-01 -3.841822457e-01 -8.536523053e-01 4.40 -5.165777411e-01 -3.712940836e-01 -8.382261346e-01 4.42 -4.785310716e-01 -3.587448998e-01 -8.231746534e-01 4.44 -4.285523376e-01 -3.465273817e-01 -8.084929830e-01 4.46 -3.724471863e-01 -3.346343828e-01 -7.941760875e-01 4.48 -3.510399554e-01 -3.230589125e-01 -7.802187940e-01 4.50 -3.500242016e-01 -3.117941283e-01 -7.666158109e-01 4.52 -3.490450018e-01 -3.008333287e-01 -7.533617449e-01 4.54 -3.481015658e-01 -2.901699472e-01 -7.404511178e-01 4.56 -3.471931105e-01 -2.797975472e-01 -7.278783810e-01 4.58 -3.463188605e-01 -2.697098178e-01 -7.156379299e-01 4.60 -3.454780491e-01 -2.599005699e-01 -7.037241167e-01 4.62 -3.446699187e-01 -2.503637329e-01 -6.921312633e-01 4.64 -3.438937216e-01 -2.410933522e-01 -6.808536718e-01 4.66 -3.431487205e-01 -2.320835864e-01 -6.698856360e-01 4.68 -3.424341890e-01 -2.233287057e-01 -6.592214505e-01 4.70 -3.417494123e-01 -2.148230894e-01 -6.488554206e-01 4.72 -3.410936874e-01 -2.065612252e-01 -6.387818701e-01 4.74 -3.404663238e-01 -1.985377071e-01 -6.289951501e-01 4.76 -3.398668224e-01 -1.907448210e-01 -6.194855031e-01 4.78 -3.392981882e-01 -1.831311907e-01 -6.101654273e-01 4.80 -3.387689665e-01 -1.755590796e-01 -6.007775784e-01 4.82 -3.382690115e-01 -1.678242419e-01 -5.908833954e-01 4.84 -3.376723070e-01 -1.596658626e-01 -5.797766339e-01 4.86 -3.364869609e-01 -1.507378072e-01 -5.662067080e-01 4.88 -3.333583021e-01 -1.405224361e-01 -5.478032616e-01 4.90 -3.252648082e-01 -1.281806381e-01 -5.201464813e-01 4.92 -3.064941571e-01 -1.123736347e-01 -4.756319168e-01 4.94 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