# 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 = FeS3SiS # 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 7.608269760e+02 nan nan 0.92 7.213598952e+02 nan nan 0.94 6.877150006e+02 nan nan 0.96 6.566766753e+02 nan nan 0.98 6.263469985e+02 7.480305607e+02 nan 1.00 5.957813081e+02 7.039255951e+02 nan 1.02 5.657318923e+02 6.663015768e+02 7.189592001e+02 1.04 5.360686226e+02 6.359606350e+02 6.856997928e+02 1.06 5.063853054e+02 6.097488086e+02 6.599904262e+02 1.08 4.765826418e+02 5.855387394e+02 6.383305850e+02 1.10 4.467470938e+02 5.619893751e+02 6.183720730e+02 1.12 4.170671280e+02 5.383223342e+02 5.986176198e+02 1.14 3.877759694e+02 5.141527309e+02 5.781879806e+02 1.16 3.591141135e+02 4.893623612e+02 5.566431628e+02 1.18 3.313057622e+02 4.640059035e+02 5.338466597e+02 1.20 3.045446455e+02 4.382424594e+02 5.098633344e+02 1.22 2.789873843e+02 4.122865339e+02 4.848835854e+02 1.24 2.547516505e+02 3.863738262e+02 4.591678761e+02 1.26 2.319175024e+02 3.607379689e+02 4.330073264e+02 1.28 2.105306034e+02 3.355956058e+02 4.066963682e+02 1.30 1.906064505e+02 3.111375600e+02 3.805144570e+02 1.32 1.721350019e+02 2.875243536e+02 3.547146130e+02 1.34 1.550849307e+02 2.648847898e+02 3.295170013e+02 1.36 1.394082770e+02 2.433166071e+02 3.051061193e+02 1.38 1.250449705e+02 2.228884879e+02 2.816305426e+02 1.40 1.119263780e+02 2.036428672e+02 2.592044202e+02 1.42 9.997838754e+01 1.855991528e+02 2.379102969e+02 1.44 8.912392020e+01 1.687571097e+02 2.178022548e+02 1.46 7.928494176e+01 1.531001667e+02 1.989092142e+02 1.48 7.038411512e+01 1.385985281e+02 1.812385513e+02 1.50 6.234608324e+01 1.252120303e+02 1.647796305e+02 1.52 5.509843831e+01 1.128926983e+02 1.495071253e+02 1.54 4.857274408e+01 1.015869900e+02 1.353840601e+02 1.56 4.270495477e+01 9.123772562e+01 1.223645422e+02 1.58 3.743518689e+01 8.178571551e+01 1.103961742e+02 1.60 3.270784679e+01 7.317110984e+01 9.942212988e+01 1.62 2.847165566e+01 6.533448822e+01 8.938286585e+01 1.64 2.467949737e+01 5.821770415e+01 8.021732849e+01 1.66 2.128821508e+01 5.176457127e+01 7.186443508e+01 1.68 1.825840387e+01 4.592137298e+01 6.426418740e+01 1.70 1.555421719e+01 4.063718188e+01 5.735840670e+01 1.72 1.314315799e+01 3.586400322e+01 5.109128520e+01 1.74 1.099585410e+01 3.155687689e+01 4.540978268e+01 1.76 9.085694156e+00 2.767388883e+01 4.026389269e+01 1.78 7.388098659e+00 2.417615165e+01 3.560680697e+01 1.80 5.880618970e+00 2.102776039e+01 3.139497808e+01 1.82 4.543032137e+00 1.819570993e+01 2.758811103e+01 1.84 3.357150279e+00 1.564978338e+01 2.414910588e+01 1.86 2.306641273e+00 1.336241980e+01 2.104396369e+01 1.88 1.376908988e+00 1.130858530e+01 1.824184725e+01 1.90 5.549344267e-01 9.465615280e+00 1.571491403e+01 1.92 -1.709365613e-01 7.813026476e+00 1.343787377e+01 1.94 -8.111261290e-01 6.332353944e+00 1.138780910e+01 1.96 -1.374942600e+00 5.006963245e+00 9.543966137e+00 1.98 -1.870689105e+00 3.821831551e+00 7.887491019e+00 2.00 -2.305765141e+00 2.763389155e+00 6.401250119e+00 2.02 -2.686771428e+00 1.819353394e+00 5.069632863e+00 2.04 -3.019418401e+00 9.785829514e-01 3.878379587e+00 2.06 -3.308440038e+00 2.309731666e-01 2.814466016e+00 2.08 -3.558082292e+00 -4.326373914e-01 1.866000195e+00 2.10 -3.772203719e+00 -1.020552195e+00 1.022127696e+00 2.12 -3.954310094e+00 -1.540294297e+00 2.729448456e-01 2.14 -4.107585988e+00 -1.998677089e+00 -3.905811091e-01 2.16 -4.234946146e+00 -2.401877643e+00 -9.767757561e-01 2.18 -4.339100118e+00 -2.755510526e+00 -1.493478433e+00 2.20 -4.422508323e+00 -3.064654683e+00 -1.947832728e+00 2.22 -4.487391849e+00 -3.333897545e+00 -2.346295316e+00 2.24 -4.535754937e+00 -3.567380438e+00 -2.694698587e+00 2.26 -4.569405432e+00 -3.768840041e+00 -2.998307929e+00 2.28 -4.589973324e+00 -3.941646039e+00 -3.261873838e+00 2.30 -4.598927576e+00 -4.088835396e+00 -3.489679428e+00 2.32 -4.597591420e+00 -4.213143594e+00 -3.685583806e+00 2.34 -4.587156212e+00 -4.317032987e+00 -3.853061504e+00 2.36 -4.568694017e+00 -4.402718625e+00 -3.995238452e+00 2.38 -4.543169029e+00 -4.472191752e+00 -4.114924751e+00 2.40 -4.511447919e+00 -4.527241123e+00 -4.214644464e+00 2.42 -4.474309229e+00 -4.569472425e+00 -4.296662788e+00 2.44 -4.432451887e+00 -4.600325904e+00 -4.363010766e+00 2.46 -4.386502918e+00 -4.621092365e+00 -4.415507725e+00 2.48 -4.337021854e+00 -4.632920806e+00 -4.455771364e+00 2.50 -4.284464152e+00 -4.636717179e+00 -4.485064670e+00 2.52 -4.229202993e+00 -4.633199179e+00 -4.504377012e+00 2.54 -4.171578073e+00 -4.623023358e+00 -4.514613852e+00 2.56 -4.111899915e+00 -4.606793918e+00 -4.516609075e+00 2.58 -4.050452397e+00 -4.585067017e+00 -4.511130685e+00 2.60 -3.987495046e+00 -4.558354700e+00 -4.498886034e+00 2.62 -3.923265130e+00 -4.527128500e+00 -4.480526614e+00 2.64 -3.857979560e+00 -4.491822726e+00 -4.456652471e+00 2.66 -3.791836622e+00 -4.452837480e+00 -4.427816247e+00 2.68 -3.725017552e+00 -4.410541409e+00 -4.394526898e+00 2.70 -3.657687974e+00 -4.365274232e+00 -4.357253110e+00 2.72 -3.589999208e+00 -4.317349048e+00 -4.316426436e+00 2.74 -3.522089464e+00 -4.267054450e+00 -4.272444182e+00 2.76 -3.454084926e+00 -4.214656466e+00 -4.225672051e+00 2.78 -3.386100750e+00 -4.160400334e+00 -4.176446585e+00 2.80 -3.318241965e+00 -4.104512129e+00 -4.125077405e+00 2.82 -3.250604303e+00 -4.047200252e+00 -4.071849268e+00 2.84 -3.183274955e+00 -3.988656802e+00 -4.017023963e+00 2.86 -3.116333258e+00 -3.929058828e+00 -3.960842061e+00 2.88 -3.049851333e+00 -3.868569481e+00 -3.903524513e+00 2.90 -2.983894655e+00 -3.807339070e+00 -3.845274138e+00 2.92 -2.918522592e+00 -3.745506032e+00 -3.786276975e+00 2.94 -2.853788880e+00 -3.683197826e+00 -3.726703550e+00 2.96 -2.789742074e+00 -3.620531744e+00 -3.666710026e+00 2.98 -2.726425956e+00 -3.557615671e+00 -3.606439274e+00 3.00 -2.663879903e+00 -3.494548772e+00 -3.546021859e+00 3.02 -2.602139239e+00 -3.431422131e+00 -3.485576952e+00 3.04 -2.541235543e+00 -3.368319332e+00 -3.425213169e+00 3.06 -2.481196945e+00 -3.305317000e+00 -3.365029350e+00 3.08 -2.422048391e+00 -3.242485298e+00 -3.305115279e+00 3.10 -2.363811887e+00 -3.179888378e+00 -3.245552349e+00 3.12 -2.306506730e+00 -3.117584810e+00 -3.186414180e+00 3.14 -2.250149710e+00 -3.055627958e+00 -3.127767191e+00 3.16 -2.194755307e+00 -2.994066346e+00 -3.069671129e+00 3.18 -2.140335868e+00 -2.932943984e+00 -3.012179561e+00 3.20 -2.086901766e+00 -2.872300665e+00 -2.955340333e+00 3.22 -2.034461553e+00 -2.812172253e+00 -2.899195990e+00 3.24 -1.983022097e+00 -2.752590931e+00 -2.843784177e+00 3.26 -1.932588711e+00 -2.693585442e+00 -2.789137999e+00 3.28 -1.883165268e+00 -2.635181304e+00 -2.735286364e+00 3.30 -1.834754309e+00 -2.577401008e+00 -2.682254304e+00 3.32 -1.787357143e+00 -2.520264199e+00 -2.630063267e+00 3.34 -1.740973935e+00 -2.463787844e+00 -2.578731394e+00 3.36 -1.695603789e+00 -2.407986383e+00 -2.528273808e+00 3.38 -1.651244823e+00 -2.352871860e+00 -2.478715291e+00 3.40 -1.607894239e+00 -2.298454052e+00 -2.430148646e+00 3.42 -1.565548383e+00 -2.244740570e+00 -2.382752225e+00 3.44 -1.524202800e+00 -2.191736959e+00 -2.336759588e+00 3.46 -1.483852285e+00 -2.139446774e+00 -2.292394318e+00 3.48 -1.444490928e+00 -2.087871647e+00 -2.249747600e+00 3.50 -1.406112152e+00 -2.037011340e+00 -2.208580281e+00 3.52 -1.368708749e+00 -1.986863778e+00 -2.168042654e+00 3.54 -1.332272911e+00 -1.937425064e+00 -2.126408699e+00 3.56 -1.296796255e+00 -1.888689480e+00 -2.084618826e+00 3.58 -1.262269844e+00 -1.840649461e+00 -2.043729678e+00 3.60 -1.228684213e+00 -1.793295541e+00 -2.003734702e+00 3.62 -1.196029379e+00 -1.746616273e+00 -1.964626369e+00 3.64 -1.164294861e+00 -1.700598108e+00 -1.926396272e+00 3.66 -1.133469688e+00 -1.655225225e+00 -1.889035210e+00 3.68 -1.103542411e+00 -1.610479303e+00 -1.852533280e+00 3.70 -1.074501117e+00 -1.566339223e+00 -1.816879942e+00 3.72 -1.046333432e+00 -1.522780656e+00 -1.782064101e+00 3.74 -1.019026534e+00 -1.479775535e+00 -1.748074168e+00 3.76 -9.925671621e-01 -1.437291334e+00 -1.714898120e+00 3.78 -9.669416272e-01 -1.395290109e+00 -1.682523561e+00 3.80 -9.421358220e-01 -1.353727181e+00 -1.650937770e+00 3.82 -9.181352351e-01 -1.312549317e+00 -1.620127754e+00 3.84 -8.949249661e-01 -1.271692156e+00 -1.590080288e+00 3.86 -8.724897428e-01 -1.231076483e+00 -1.560781961e+00 3.88 -8.508158249e-01 -1.190602667e+00 -1.532219211e+00 3.90 -8.303072351e-01 -1.150142068e+00 -1.504378360e+00 3.92 -8.136460124e-01 -1.109523164e+00 -1.477245648e+00 3.94 -8.064044729e-01 -1.068507898e+00 -1.450807261e+00 3.96 -8.149473698e-01 -1.026748420e+00 -1.425049359e+00 3.98 -8.418282853e-01 -9.837003332e-01 -1.399958100e+00 4.00 -8.822340834e-01 -9.384245819e-01 -1.375519663e+00 4.02 -9.248854367e-01 -8.890364173e-01 -1.351720270e+00 4.04 -9.561733414e-01 -8.305250762e-01 -1.328546203e+00 4.06 -9.667554761e-01 -7.277179742e-01 -1.305983819e+00 4.08 -9.602777514e-01 -6.221476587e-01 -1.284019573e+00 4.10 -9.499093653e-01 -5.869462248e-01 -1.262640023e+00 4.12 -9.397876382e-01 -5.564096248e-01 -1.241831849e+00 4.14 -9.299300175e-01 -5.285126513e-01 -1.221581862e+00 4.16 -9.203294921e-01 -5.022417497e-01 -1.201877015e+00 4.18 -9.109791780e-01 -4.768246336e-01 -1.182704410e+00 4.20 -9.018723176e-01 -4.516190575e-01 -1.164051310e+00 4.22 -8.930022795e-01 -4.261367562e-01 -1.145905142e+00 4.24 -8.843625581e-01 -4.001240236e-01 -1.128253506e+00 4.26 -8.759366450e-01 -3.736758202e-01 -1.111084181e+00 4.28 -8.675380699e-01 -3.473840961e-01 -1.094385128e+00 4.30 -8.586281816e-01 -3.225495805e-01 -1.078144492e+00 4.32 -8.483482661e-01 -3.015004673e-01 -1.062350613e+00 4.34 -8.355847651e-01 -2.867205814e-01 -1.046992021e+00 4.36 -8.190474503e-01 -2.735107662e-01 -1.032057442e+00 4.38 -7.973868222e-01 -2.607567754e-01 -1.017535801e+00 4.40 -7.694187848e-01 -2.484417911e-01 -1.003416219e+00 4.42 -7.346347580e-01 -2.365499329e-01 -9.896880192e-01 4.44 -6.944826199e-01 -2.250661634e-01 -9.763407251e-01 4.46 -6.560321020e-01 -2.139762067e-01 -9.633640606e-01 4.48 -6.430179262e-01 -2.032664796e-01 -9.507479505e-01 4.50 -6.416500072e-01 -1.929240315e-01 -9.384825205e-01 4.52 -6.402914205e-01 -1.829364933e-01 -9.265580958e-01 4.54 -6.389411732e-01 -1.732920319e-01 -9.149652011e-01 4.56 -6.375983105e-01 -1.639793110e-01 -9.036945592e-01 4.58 -6.362619151e-01 -1.549874557e-01 -8.927370899e-01 4.60 -6.349311061e-01 -1.463060220e-01 -8.820839082e-01 4.62 -6.336050384e-01 -1.379249689e-01 -8.717263231e-01 4.64 -6.322829017e-01 -1.298346339e-01 -8.616558359e-01 4.66 -6.309639201e-01 -1.220257105e-01 -8.518641380e-01 4.68 -6.296473506e-01 -1.144892282e-01 -8.423431091e-01 4.70 -6.283324831e-01 -1.072165347e-01 -8.330848151e-01 4.72 -6.270186390e-01 -1.001992784e-01 -8.240815057e-01 4.74 -6.257051705e-01 -9.342939425e-02 -8.153256125e-01 4.76 -6.243874209e-01 -8.689828927e-02 -8.068022169e-01 4.78 -6.229787976e-01 -8.058559755e-02 -7.983498391e-01 4.80 -6.211823172e-01 -7.446017044e-02 -7.894615715e-01 4.82 -6.184198966e-01 -6.850754463e-02 -7.792350877e-01 4.84 -6.136912545e-01 -6.274622143e-02 -7.662566870e-01 4.86 -6.052566597e-01 -5.721533018e-02 -7.482915313e-01 4.88 -5.900500253e-01 -5.191772949e-02 -7.216804751e-01 4.90 -5.627943793e-01 -4.670591940e-02 -6.804185714e-01 4.92 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