# 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 = AlSSiS3 # 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 6.581415745e+02 nan nan 0.92 6.134163829e+02 nan nan 0.94 5.718226399e+02 nan nan 0.96 5.332164576e+02 nan nan 0.98 4.974296015e+02 4.368143029e+02 nan 1.00 4.642836311e+02 4.092877198e+02 nan 1.02 4.336008715e+02 3.835615324e+02 8.258812793e+02 1.04 4.052132484e+02 3.595634292e+02 7.753407976e+02 1.06 3.789717675e+02 3.372026854e+02 7.281088514e+02 1.08 3.547638631e+02 3.163791467e+02 6.839846850e+02 1.10 3.325737014e+02 2.969895250e+02 6.427658995e+02 1.12 3.137409615e+02 2.789316986e+02 6.042547074e+02 1.14 2.936566873e+02 2.621075564e+02 5.682620185e+02 1.16 2.733057313e+02 2.464247934e+02 5.346099658e+02 1.18 2.544386239e+02 2.317979798e+02 5.031333542e+02 1.20 2.369448871e+02 2.181491592e+02 4.736804109e+02 1.22 2.207144791e+02 2.054081885e+02 4.461131615e+02 1.24 2.056486061e+02 1.935130412e+02 4.203077573e+02 1.26 1.916592018e+02 1.824103444e+02 3.961551634e+02 1.28 1.786682350e+02 1.720566300e+02 3.735629227e+02 1.30 1.666079856e+02 1.624214009e+02 3.524596537e+02 1.32 1.554234563e+02 1.534952645e+02 3.328071507e+02 1.34 1.450817140e+02 1.453161389e+02 3.146396033e+02 1.36 1.356239344e+02 1.381090867e+02 2.982732610e+02 1.38 1.276995940e+02 1.337117190e+02 2.864444576e+02 1.40 1.184039662e+02 1.244749668e+02 2.676606941e+02 1.42 1.097139112e+02 1.157592300e+02 2.499447899e+02 1.44 1.016214798e+02 1.076246378e+02 2.333702069e+02 1.46 9.408602058e+01 1.000372677e+02 2.178703159e+02 1.48 8.706767146e+01 9.295901784e+01 2.033731458e+02 1.50 8.052974658e+01 8.635449111e+01 1.898116543e+02 1.52 7.443864728e+01 8.019124353e+01 1.771240486e+02 1.54 6.876353781e+01 7.443937431e+01 1.652531219e+02 1.56 6.347600135e+01 6.907115527e+01 1.541456513e+02 1.58 5.854970712e+01 6.406076234e+01 1.437519525e+02 1.60 5.396019847e+01 5.938408522e+01 1.340255529e+02 1.62 4.968473386e+01 5.501858905e+01 1.249229470e+02 1.64 4.570215243e+01 5.094320831e+01 1.164034007e+02 1.66 4.199275741e+01 4.713826010e+01 1.084287876e+02 1.68 3.853821310e+01 4.358536944e+01 1.009634456e+02 1.70 3.532145210e+01 4.026740132e+01 9.397404534e+01 1.72 3.232659077e+01 3.716839680e+01 8.742946628e+01 1.74 2.953885125e+01 3.427351175e+01 8.130067886e+01 1.76 2.694448921e+01 3.156895695e+01 7.556062996e+01 1.78 2.453072623e+01 2.904193952e+01 7.018413190e+01 1.80 2.228568657e+01 2.668060559e+01 6.514775468e+01 1.82 2.019833725e+01 2.447398389e+01 6.042972099e+01 1.84 1.825842391e+01 2.241193092e+01 5.600980465e+01 1.86 1.645640621e+01 2.048507752e+01 5.186923243e+01 1.88 1.478338449e+01 1.868477672e+01 4.799058875e+01 1.90 1.323104128e+01 1.700303485e+01 4.435769640e+01 1.92 1.179158518e+01 1.543241481e+01 4.095545635e+01 1.94 1.045771138e+01 1.396598020e+01 3.776974974e+01 1.96 9.222570133e+00 1.259725792e+01 3.478736849e+01 1.98 8.079737528e+00 1.132020429e+01 3.199595192e+01 2.00 7.023188410e+00 1.012917424e+01 2.938392868e+01 2.02 6.047271184e+00 9.018893167e+00 2.694046347e+01 2.04 5.146684354e+00 7.984430466e+00 2.465540684e+01 2.06 4.316454680e+00 7.021170846e+00 2.251924261e+01 2.08 3.551916808e+00 6.124788341e+00 2.052303939e+01 2.10 2.848694240e+00 5.291215753e+00 1.865839577e+01 2.12 2.202681581e+00 4.516625857e+00 1.691740399e+01 2.14 1.610027929e+00 3.797416699e+00 1.529262008e+01 2.16 1.067121341e+00 3.130197889e+00 1.377703604e+01 2.18 5.705742990e-01 2.511777852e+00 1.236405384e+01 2.20 1.172100958e-01 1.939151896e+00 1.104746107e+01 2.22 -2.959499217e-01 1.409491070e+00 9.821408096e+00 2.24 -6.716983030e-01 9.201317557e-01 8.680386746e+00 2.26 -1.012652711e+00 4.685659002e-01 7.619210223e+00 2.28 -1.321266437e+00 5.243188593e-02 6.632994321e+00 2.30 -1.599838273e+00 -3.304940306e-01 5.717139781e+00 2.32 -1.850521782e+00 -6.823057616e-01 4.867315696e+00 2.34 -2.075334000e+00 -1.004974919e+00 4.079443956e+00 2.36 -2.276163616e+00 -1.300357897e+00 3.349684603e+00 2.38 -2.454778658e+00 -1.570202525e+00 2.674422061e+00 2.40 -2.612833716e+00 -1.816154312e+00 2.050252202e+00 2.42 -2.751876739e+00 -2.039762331e+00 1.473970160e+00 2.44 -2.873355424e+00 -2.242484744e+00 9.425588688e-01 2.46 -2.978623229e+00 -2.425694002e+00 4.531782740e-01 2.48 -3.068945030e+00 -2.590681747e+00 3.155169790e-03 2.50 -3.145502449e+00 -2.738663420e+00 -4.100263693e-01 2.52 -3.209398864e+00 -2.870782598e+00 -7.887339986e-01 2.54 -3.261664138e+00 -2.988115096e+00 -1.135195603e+00 2.56 -3.303259055e+00 -3.091672812e+00 -1.451507296e+00 2.58 -3.335079520e+00 -3.182407364e+00 -1.739640960e+00 2.60 -3.357960498e+00 -3.261213518e+00 -2.001451365e+00 2.62 -3.372679736e+00 -3.328932413e+00 -2.238682864e+00 2.64 -3.379961266e+00 -3.386354612e+00 -2.452975718e+00 2.66 -3.380478708e+00 -3.434222974e+00 -2.645872055e+00 2.68 -3.374858382e+00 -3.473235360e+00 -2.818821490e+00 2.70 -3.363682243e+00 -3.504047198e+00 -2.973186432e+00 2.72 -3.347490642e+00 -3.527273894e+00 -3.110247078e+00 2.74 -3.326784940e+00 -3.543493107e+00 -3.231206134e+00 2.76 -3.302029999e+00 -3.553246906e+00 -3.337193268e+00 2.78 -3.273656893e+00 -3.557043792e+00 -3.429269305e+00 2.80 -3.242065315e+00 -3.555360620e+00 -3.508430190e+00 2.82 -3.207625355e+00 -3.548644407e+00 -3.575610728e+00 2.84 -3.170678670e+00 -3.537314041e+00 -3.631688110e+00 2.86 -3.131538696e+00 -3.521761890e+00 -3.677485240e+00 2.88 -3.090489381e+00 -3.502355333e+00 -3.713773879e+00 2.90 -3.047788974e+00 -3.479438192e+00 -3.741277606e+00 2.92 -3.003692696e+00 -3.453332096e+00 -3.760674616e+00 2.94 -2.958427358e+00 -3.424337760e+00 -3.772600361e+00 2.96 -2.912199909e+00 -3.392736199e+00 -3.777650037e+00 2.98 -2.865199965e+00 -3.358789875e+00 -3.776380938e+00 3.00 -2.817600996e+00 -3.322743773e+00 -3.769314669e+00 3.02 -2.769561443e+00 -3.284826428e+00 -3.756939244e+00 3.04 -2.721225763e+00 -3.245250885e+00 -3.739711060e+00 3.06 -2.672725422e+00 -3.204215611e+00 -3.718056757e+00 3.08 -2.624179808e+00 -3.161905358e+00 -3.692374978e+00 3.10 -2.575697103e+00 -3.118491971e+00 -3.663038027e+00 3.12 -2.527375090e+00 -3.074135159e+00 -3.630393437e+00 3.14 -2.479301917e+00 -3.028983216e+00 -3.594765440e+00 3.16 -2.431556805e+00 -2.983173709e+00 -3.556456368e+00 3.18 -2.384210714e+00 -2.936834119e+00 -3.515747957e+00 3.20 -2.337326967e+00 -2.890082456e+00 -3.472902594e+00 3.22 -2.290961828e+00 -2.843027830e+00 -3.428164480e+00 3.24 -2.245165050e+00 -2.795770996e+00 -3.381760737e+00 3.26 -2.199980377e+00 -2.748404870e+00 -3.333902441e+00 3.28 -2.155446021e+00 -2.701015007e+00 -3.284785606e+00 3.30 -2.111595101e+00 -2.653680059e+00 -3.234592104e+00 3.32 -2.068456057e+00 -2.606472212e+00 -3.183490542e+00 3.34 -2.026053027e+00 -2.559457584e+00 -3.131637072e+00 3.36 -1.984406211e+00 -2.512696612e+00 -3.079176179e+00 3.38 -1.943532196e+00 -2.466244414e+00 -3.026242633e+00 3.40 -1.903444268e+00 -2.420151132e+00 -2.972967865e+00 3.42 -1.864152696e+00 -2.374462245e+00 -2.919482131e+00 3.44 -1.825664999e+00 -2.329218882e+00 -2.865912051e+00 3.46 -1.787986193e+00 -2.284458101e+00 -2.812375017e+00 3.48 -1.751119020e+00 -2.240213161e+00 -2.758968273e+00 3.50 -1.715064156e+00 -2.196513773e+00 -2.705750393e+00 3.52 -1.679820414e+00 -2.153386341e+00 -2.652713226e+00 3.54 -1.645384919e+00 -2.110854183e+00 -2.599753741e+00 3.56 -1.611753281e+00 -2.068937749e+00 -2.547026440e+00 3.58 -1.578919746e+00 -2.027654813e+00 -2.494692418e+00 3.60 -1.546877345e+00 -1.987020666e+00 -2.442802322e+00 3.62 -1.515618018e+00 -1.947048286e+00 -2.391401894e+00 3.64 -1.485132744e+00 -1.907748511e+00 -2.340532305e+00 3.66 -1.455411649e+00 -1.869130189e+00 -2.290230466e+00 3.68 -1.426444111e+00 -1.831200329e+00 -2.240529321e+00 3.70 -1.398218852e+00 -1.793964232e+00 -2.191458119e+00 3.72 -1.370724032e+00 -1.757425628e+00 -2.143042679e+00 3.74 -1.343947321e+00 -1.721586793e+00 -2.095305625e+00 3.76 -1.317875979e+00 -1.686448661e+00 -2.048266618e+00 3.78 -1.292496920e+00 -1.652010938e+00 -2.001942571e+00 3.80 -1.267796776e+00 -1.618272192e+00 -1.956347843e+00 3.82 -1.243761950e+00 -1.585229957e+00 -1.911494437e+00 3.84 -1.220378670e+00 -1.552880815e+00 -1.867392165e+00 3.86 -1.197633035e+00 -1.521220480e+00 -1.824048823e+00 3.88 -1.175511130e+00 -1.490243874e+00 -1.781470342e+00 3.90 -1.154014428e+00 -1.459945201e+00 -1.739660930e+00 3.92 -1.133225077e+00 -1.430318016e+00 -1.698623213e+00 3.94 -1.113330960e+00 -1.401355284e+00 -1.658358361e+00 3.96 -1.094610089e+00 -1.373049442e+00 -1.618866205e+00 3.98 -1.077390422e+00 -1.345392452e+00 -1.580145348e+00 4.00 -1.061966448e+00 -1.318375855e+00 -1.542193273e+00 4.02 -1.048447887e+00 -1.291990818e+00 -1.505006437e+00 4.04 -1.036511595e+00 -1.266228176e+00 -1.468580362e+00 4.06 -1.025024083e+00 -1.241078479e+00 -1.432909721e+00 4.08 -1.011498993e+00 -1.216532025e+00 -1.397988416e+00 4.10 -9.950371068e-01 -1.192578900e+00 -1.363809653e+00 4.12 -9.789660552e-01 -1.169209010e+00 -1.330366010e+00 4.14 -9.633308918e-01 -1.146412110e+00 -1.297649501e+00 4.16 -9.481203995e-01 -1.124177838e+00 -1.265651638e+00 4.18 -9.333235197e-01 -1.102495736e+00 -1.234363482e+00 4.20 -9.189293592e-01 -1.081355279e+00 -1.203775699e+00 4.22 -9.049271963e-01 -1.060745893e+00 -1.173878606e+00 4.24 -8.913064852e-01 -1.040656981e+00 -1.144662216e+00 4.26 -8.780561224e-01 -1.021077939e+00 -1.116116279e+00 4.28 -8.651513184e-01 -1.001998177e+00 -1.088230321e+00 4.30 -8.525149194e-01 -9.834071298e-01 -1.060993678e+00 4.32 -8.398602480e-01 -9.652942784e-01 -1.034395532e+00 4.34 -8.261359808e-01 -9.476491595e-01 -1.008424939e+00 4.36 -8.081859069e-01 -9.304613790e-01 -9.830708566e-01 4.38 -7.783070728e-01 -9.137206240e-01 -9.583221712e-01 4.40 -7.209461560e-01 -8.974166727e-01 -9.341677218e-01 4.42 -6.106745837e-01 -8.815394036e-01 -9.105963212e-01 4.44 -4.205290184e-01 -8.660788043e-01 -8.875967768e-01 4.46 -1.967064843e-01 -8.510249787e-01 -8.651579088e-01 4.48 -1.611648792e-01 -8.363681542e-01 -8.432685673e-01 4.50 -1.554949407e-01 -8.220986874e-01 -8.219176473e-01 4.52 -1.500171150e-01 -8.082070695e-01 -8.010941035e-01 4.54 -1.447253424e-01 -7.946839313e-01 -7.807869626e-01 4.56 -1.396137259e-01 -7.815200470e-01 -7.609853354e-01 4.58 -1.346765284e-01 -7.687063375e-01 -7.416784267e-01 4.60 -1.299081707e-01 -7.562338741e-01 -7.228555457e-01 4.62 -1.253032284e-01 -7.440938805e-01 -7.045061137e-01 4.64 -1.208564293e-01 -7.322777351e-01 -6.866196725e-01 4.66 -1.165626507e-01 -7.207769724e-01 -6.691858907e-01 4.68 -1.124169164e-01 -7.095832847e-01 -6.521945699e-01 4.70 -1.084143940e-01 -6.986885228e-01 -6.356356503e-01 4.72 -1.045503917e-01 -6.880846964e-01 -6.194992152e-01 4.74 -1.008203555e-01 -6.777639749e-01 -6.037754949e-01 4.76 -9.721723993e-02 -6.677175723e-01 -5.884520252e-01 4.78 -9.368461345e-02 -6.579158083e-01 -5.734649266e-01 4.80 -9.005912460e-02 -6.482786393e-01 -5.586462064e-01 4.82 -8.608156660e-02 -6.386366085e-01 -5.437236777e-01 4.84 -8.141977958e-02 -6.285748311e-01 -5.282407499e-01 4.86 -7.569557958e-02 -6.170296380e-01 -5.112905522e-01 4.88 -6.852079359e-02 -6.015027617e-01 -4.909660449e-01 4.90 -5.955080661e-02 -5.768300290e-01 -4.634834337e-01 4.92 -4.857132637e-02 -5.336972423e-01 -4.221281859e-01 4.94 -3.565096262e-02 -4.577833017e-01 -3.566832111e-01 4.96 -2.143559894e-02 -3.322694643e-01 -2.553715184e-01 4.98 -7.802345452e-03 -1.525549571e-01 -1.158512819e-01 5.00 -2.469895040e-24 -8.765841641e-23 -8.008069889e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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