# Diatom energy (eV) vs. 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 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r AlS AlS AlS CuS AlS FeS AlS MgS AlS SiS CuS CuS CuS FeS CuS MgS CuS SiS FeS FeS FeS MgS FeS SiS MgS MgS MgS SiS SiS SiS 0.02 1.030993177e+05 2.264299857e+05 2.029543521e+05 9.514344779e+04 1.122745382e+05 4.965814570e+05 4.459001110e+05 2.090059735e+05 2.452505786e+05 4.001147152e+05 1.875113795e+05 2.197001959e+05 8.789426591e+04 1.031190681e+05 1.243797233e+05 0.04 4.427545580e+04 9.606141773e+04 8.598640540e+04 4.081977088e+04 4.888256012e+04 2.077949636e+05 1.867405447e+05 8.860880556e+04 1.048363886e+05 1.675585240e+05 7.948002038e+04 9.372700155e+04 3.772287200e+04 4.460478980e+04 5.594780602e+04 0.06 2.579890832e+04 5.542307226e+04 4.950265063e+04 2.374917021e+04 2.893499209e+04 1.184945171e+05 1.065224953e+05 5.106273196e+04 6.103342174e+04 9.551330774e+04 4.576282677e+04 5.440982159e+04 2.194767474e+04 2.620172849e+04 3.430128793e+04 0.08 1.710829039e+04 3.644145844e+04 3.245731176e+04 1.571771123e+04 1.952319349e+04 7.709148119e+04 6.930140453e+04 3.352158075e+04 4.054168203e+04 6.206485278e+04 3.000185471e+04 3.601575391e+04 1.452192803e+04 1.752901068e+04 2.400373073e+04 0.10 1.221028631e+04 2.580886951e+04 2.291079164e+04 1.119096783e+04 1.419500280e+04 5.405510355e+04 4.858004239e+04 2.369590127e+04 2.903558360e+04 4.343816234e+04 2.117113898e+04 2.569189601e+04 1.033497991e+04 1.262854563e+04 1.810871837e+04 0.12 9.141722820e+03 1.918397582e+04 1.696573609e+04 8.355441000e+03 1.083753089e+04 3.979254031e+04 3.574558202e+04 1.757506525e+04 2.184323055e+04 3.190044947e+04 1.567021518e+04 1.924411903e+04 7.711600498e+03 9.548593420e+03 1.434194704e+04 0.14 7.079761205e+03 1.475485466e+04 1.299455461e+04 6.450740007e+03 8.565402286e+03 3.031668377e+04 2.721612190e+04 1.348455879e+04 1.701529394e+04 2.423390378e+04 1.199490898e+04 1.492141479e+04 5.949107077e+03 7.471037126e+03 1.175047718e+04 0.16 5.623259861e+03 1.164157118e+04 1.020642953e+04 5.106038028e+03 6.947047175e+03 2.369819469e+04 2.125754726e+04 1.061092102e+04 1.360529626e+04 1.887991673e+04 9.414122246e+03 1.187318149e+04 4.704693002e+03 5.996985688e+03 9.869738707e+03 0.18 4.555294463e+03 9.369824720e+03 8.174930247e+03 4.120745162e+03 5.749081889e+03 1.890017638e+04 1.693752313e+04 8.515574072e+03 1.110310834e+04 1.500019721e+04 7.533517308e+03 9.640798159e+03 3.792867901e+03 4.910691856e+03 8.448387767e+03 0.20 3.749241123e+03 7.663488142e+03 6.651730242e+03 3.377745191e+03 4.835246049e+03 1.532044669e+04 1.371442532e+04 6.943141666e+03 9.211728640e+03 1.210761304e+04 6.123405133e+03 7.957187387e+03 3.105304086e+03 4.086186409e+03 7.339554595e+03 0.22 3.126682686e+03 6.351940130e+03 5.483357795e+03 2.804496081e+03 4.121118999e+03 1.258774009e+04 1.125423335e+04 5.735803774e+03 7.747603805e+03 9.901676407e+03 5.041805732e+03 6.657265910e+03 2.574889294e+03 3.445430554e+03 6.452128170e+03 0.24 2.636718346e+03 5.324656445e+03 4.570385006e+03 2.353904031e+03 3.551867424e+03 1.046210728e+04 9.341010144e+03 4.791318016e+03 6.591795661e+03 8.188083846e+03 4.196720254e+03 5.634055828e+03 2.158047049e+03 2.937746075e+03 5.726823478e+03 0.26 2.245018611e+03 4.507249503e+03 3.845886304e+03 1.994203444e+03 3.090476625e+03 8.782461255e+03 7.829745119e+03 4.040864733e+03 5.664218532e+03 6.836321066e+03 3.526212655e+03 4.815522864e+03 1.825379494e+03 2.528933788e+03 5.123526562e+03 0.28 1.927683484e+03 3.848047957e+03 3.263370145e+03 1.703276930e+03 2.711147549e+03 7.437233682e+03 6.619970071e+03 3.436636120e+03 4.909211007e+03 5.755939369e+03 2.987249088e+03 4.151601941e+03 1.556414485e+03 2.195167219e+03 4.614195189e+03 0.30 1.667627301e+03 3.310206918e+03 2.789683188e+03 1.465311500e+03 2.395410541e+03 6.347136171e+03 5.640257834e+03 2.944539363e+03 4.287054134e+03 4.882616298e+03 2.549135166e+03 3.606569078e+03 1.336512742e+03 1.919398219e+03 4.178680635e+03 0.32 1.452358622e+03 2.866866302e+03 2.400655547e+03 1.268744914e+03 2.129738839e+03 5.454585702e+03 4.838713081e+03 2.539718638e+03 3.768766532e+03 4.169604258e+03 2.189488165e+03 3.154360083e+03 1.154968157e+03 1.689149549e+03 3.802161775e+03 0.34 1.272567897e+03 2.498072062e+03 2.078331575e+03 1.104959177e+03 1.904030351e+03 4.716982636e+03 4.176927250e+03 2.203707527e+03 3.332794592e+03 3.582294099e+03 1.891675632e+03 2.775593636e+03 1.003799154e+03 1.495110555e+03 3.473512512e+03 0.36 1.121201799e+03 2.188758926e+03 1.809155363e+03 9.674242042e+02 1.710612517e+03 4.102308437e+03 3.626019255e+03 1.922563198e+03 2.962843777e+03 3.094654231e+03 1.643137023e+03 2.455620652e+03 8.769564786e+02 1.330216707e+03 3.184231480e+03 0.38 9.928391365e+02 1.927390853e+03 1.582747794e+03 8.511204693e+02 1.543571310e+03 3.586161103e+03 3.163968865e+03 1.685608875e+03 2.646416973e+03 2.686832034e+03 1.434252470e+03 2.183209563e+03 7.697890666e+02 1.189028971e+03 2.927720169e+03 0.40 8.832604277e+02 1.705023927e+03 1.391063531e+03 7.521408005e+02 1.398288406e+03 3.149714215e+03 2.773780489e+03 1.484567008e+03 2.373806983e+03 2.343501910e+03 1.257562918e+03 1.949640004e+03 6.786756365e+02 1.067305726e+03 2.698784807e+03 0.42 7.891449469e+02 1.514647380e+03 1.227798115e+03 6.674100920e+02 1.271115355e+03 2.778284124e+03 2.442193746e+03 1.312949652e+03 2.137388032e+03 2.052704964e+03 1.107221607e+03 1.748065405e+03 6.007653634e+02 9.617014311e+02 2.493285551e+03 0.44 7.078531976e+02 1.350711056e+03 1.087962743e+03 5.944840380e+02 1.159139604e+03 2.460304731e+03 2.158760527e+03 1.165621272e+03 1.931107719e+03 1.805018207e+03 9.786006090e+02 1.573055838e+03 5.337916503e+02 8.695502214e+02 2.307884425e+03 0.46 6.372684125e+02 1.208781694e+03 9.675748813e+02 5.314024649e+02 1.060013963e+03 2.186583700e+03 1.915175133e+03 1.038480679e+03 1.750117464e+03 1.592951365e+03 8.680045066e+02 1.420265408e+03 4.759364046e+02 7.887082026e+02 2.139861486e+03 0.48 5.756793263e+02 1.085289256e+03 8.634298761e+02 4.765808416e+02 9.718304498e+02 1.949755179e+03 1.704781180e+03 9.282262497e+02 1.590499767e+03 1.410502659e+03 7.724589805e+02 1.286186715e+03 4.257296292e+02 7.174367816e+02 1.986978727e+03 0.50 5.216922310e+02 9.773371080e+02 7.729299911e+02 4.287288748e+02 8.930256184e+02 1.743871674e+03 1.522203688e+03 8.321802008e+02 1.449064113e+03 1.252827211e+03 6.895525182e+02 1.167967056e+03 3.819740687e+02 6.543151163e+02 1.847377841e+03 0.52 4.741643633e+02 8.825586575e+02 6.939552440e+02 3.867888381e+02 8.223088277e+02 1.564096937e+03 1.363072088e+03 7.481558446e+02 1.323192815e+03 1.115987285e+03 6.173167887e+02 1.063269565e+03 3.436881095e+02 5.981737808e+02 1.719502673e+03 0.54 4.321528455e+02 7.990078183e+02 6.247646827e+02 3.498882909e+02 7.586072319e+02 1.406472244e+03 1.223809313e+03 6.743561374e+02 1.210723219e+03 9.967620002e+02 5.541351815e+02 9.701670588e+02 3.100619932e+02 5.480438986e+02 1.602039668e+03 0.56 3.948751593e+02 7.250745115e+02 5.639201986e+02 3.173034665e+02 7.010231756e+02 1.267736843e+03 1.101469672e+03 6.092953975e+02 1.109856820e+03 8.925009984e+02 4.986722016e+02 8.870601211e+02 2.804239013e+02 5.031177474e+02 1.493871675e+03 0.58 3.616783406e+02 6.594190496e+02 5.102273434e+02 2.884307315e+02 6.488009657e+02 1.145189114e+03 9.936134246e+02 5.517385014e+02 1.019088670e+03 8.010111689e+02 4.498186035e+02 8.126134479e+02 2.542135094e+02 4.627180398e+02 1.394041844e+03 0.60 3.320147269e+02 6.009206768e+02 4.626888984e+02 2.627641094e+02 6.013006931e+02 1.036578155e+03 8.982087817e+02 5.006531853e+02 9.371519953e+02 7.204681103e+02 4.066483324e+02 7.457059015e+02 2.309611536e+02 4.262737228e+02 1.301725122e+03 0.62 3.054227415e+02 5.486369566e+02 4.204682191e+02 2.398774674e+02 5.579774697e+02 9.400185997e+02 8.135548720e+02 4.551723928e+02 8.629744751e+02 6.493464913e+02 3.683845187e+02 6.853910649e+02 2.102713141e+02 3.933007907e+02 1.216205589e+03 0.64 2.815115826e+02 5.017715410e+02 3.828601364e+02 2.194103186e+02 5.183648677e+02 8.539233073e+02 7.382208347e+02 4.145643862e+02 7.956435172e+02 5.863649733e+02 3.343724731e+02 6.308659145e+02 1.918094468e+02 3.633869833e+02 1.136858318e+03 0.66 2.599489176e+02 4.596483690e+02 3.492676581e+02 2.010564077e+02 4.820615913e+02 7.769497141e+02 6.709972558e+02 3.782088153e+02 7.343784470e+02 5.304422755e+02 3.040580566e+02 5.814457240e+02 1.752913928e+02 3.361794771e+02 1.063134733e+03 0.68 2.404509557e+02 4.216909363e+02 3.191832449e+02 1.845545011e+02 4.487207080e+02 7.079569130e+02 6.108572974e+02 3.455774868e+02 6.785081407e+02 4.806619968e+02 2.769702921e+02 5.365438815e+02 1.604748300e+02 3.113749452e+02 9.945507244e+02 0.70 2.227743948e+02 3.874055427e+02 2.921736793e+02 1.696809125e+02 4.180408978e+02 6.459711128e+02 5.569254037e+02 3.162188211e+02 6.274529333e+02 4.362442882e+02 2.527073075e+02 4.956555655e+02 1.471523343e+02 2.887114833e+02 9.306769542e+02 0.72 2.067098423e+02 3.563676581e+02 2.678677502e+02 1.562433959e+02 3.897592886e+02 5.901576422e+02 5.084519293e+02 2.897452023e+02 5.807098767e+02 3.965228802e+02 2.309248906e+02 4.583444456e+02 1.351457066e+02 2.679620057e+02 8.711308717e+02 0.74 1.920764285e+02 3.282108023e+02 2.459462098e+02 1.440761443e+02 3.636455774e+02 5.397982042e+02 4.647925189e+02 2.658226594e+02 5.378406993e+02 3.609264098e+02 2.113271533e+02 4.242318242e+02 1.243013274e+02 2.489288302e+02 8.155701287e+02 0.76 1.787173708e+02 3.026174183e+02 2.261335310e+02 1.330356701e+02 3.394971756e+02 4.942722768e+02 4.253912433e+02 2.441623977e+02 4.984619075e+02 3.289631484e+02 1.936588673e+02 3.929877126e+02 1.144863275e+02 2.314392109e+02 7.636871047e+02 0.78 1.664963006e+02 2.793113416e+02 2.081911105e+02 1.229973940e+02 3.171351778e+02 4.530418234e+02 3.897667333e+02 2.245138117e+02 4.622366035e+02 3.002084446e+02 1.776991420e+02 3.643234600e+02 1.055854173e+02 2.153416332e+02 7.152043296e+02 0.80 1.552942187e+02 2.580515767e+02 1.919116516e+02 1.138528164e+02 2.964010081e+02 4.156386976e+02 3.575007570e+02 2.066587116e+02 4.288677087e+02 2.742943806e+02 1.632561991e+02 3.379856516e+02 9.749825646e+01 2.005027358e+02 6.698706457e+02 0.82 1.450069541e+02 2.386271181e+02 1.771144946e+02 1.055071566e+02 2.771536111e+02 3.816541973e+02 3.282287454e+02 1.904065196e+02 3.980923117e+02 2.509011957e+02 1.501630268e+02 3.137510246e+02 9.013725827e+01 1.868047366e+02 6.274579654e+02 0.84 1.355430373e+02 2.208526277e+02 1.636417200e+02 9.787737700e+01 2.592670910e+02 3.507303709e+02 3.016319088e+02 1.755902614e+02 3.696769374e+02 2.297501504e+02 1.382737538e+02 2.914222168e+02 8.342575147e+01 1.741432726e+02 5.877585206e+02 0.86 1.268219167e+02 2.045648184e+02 1.513551649e+02 9.089052621e+01 2.426287223e+02 3.225527648e+02 2.774306597e+02 1.620632142e+02 3.434135778e+02 2.105975769e+02 1.274606180e+02 2.708242040e+02 7.729643836e+01 1.624255838e+02 5.505825221e+02 0.88 1.187724528e+02 1.896194075e+02 1.397978153e+02 8.448234009e+01 2.271372623e+02 2.968443305e+02 2.553790899e+02 1.496960840e+02 3.191163374e+02 1.932298846e+02 1.176114154e+02 2.518012930e+02 7.169009300e+01 1.515689756e+02 5.157561523e+02 0.90 1.113316465e+02 1.758795948e+02 1.282014337e+02 7.859606023e+01 2.126911531e+02 2.733602988e+02 2.352603243e+02 1.383746265e+02 2.966206556e+02 1.774593626e+02 1.086273506e+02 2.342145811e+02 6.655446143e+01 1.414995156e+02 4.831199468e+02 0.92 1.044435604e+02 1.626814746e+02 1.169029945e+02 7.318143252e+01 1.988955831e+02 2.518838516e+02 2.168826004e+02 1.279976352e+02 2.751785404e+02 1.631206383e+02 1.004212206e+02 2.179398008e+02 6.184332935e+01 1.321509254e+02 4.525015208e+02 0.94 9.805839993e+01 1.498352011e+02 1.061626118e+02 6.819385355e+01 1.856577398e+02 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