# 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 = CuS # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan 7.194277807e+02 nan nan nan nan 0.80 nan nan nan nan nan 6.577093953e+02 nan nan nan nan 0.82 nan nan nan nan nan 6.020092668e+02 nan nan 6.644542344e+02 nan 0.84 nan nan nan nan nan 5.516592216e+02 nan nan 6.073859952e+02 nan 0.86 nan nan nan nan nan 5.060754462e+02 nan nan 5.558504856e+02 nan 0.88 nan nan nan nan nan 4.647464399e+02 nan nan 5.080135272e+02 nan 0.90 nan 8.931960905e+02 nan nan nan 4.272228956e+02 nan nan 4.630055691e+02 6.501738986e+02 0.92 nan 8.124023852e+02 nan nan nan 3.931091685e+02 6.729324938e+02 nan 4.211735085e+02 5.982996684e+02 0.94 nan 7.378981529e+02 nan nan nan 3.620560412e+02 6.147810217e+02 nan 3.826469852e+02 5.510979839e+02 0.96 nan 6.686153823e+02 nan nan nan 3.337545882e+02 5.618494318e+02 nan 3.474105326e+02 5.080963772e+02 0.98 nan 6.024133112e+02 8.495424073e+02 nan nan 3.079309463e+02 5.137704700e+02 nan 3.153530668e+02 4.688752389e+02 1.00 nan 5.402370176e+02 7.782977312e+02 nan 8.870656193e+02 2.843418388e+02 4.701401042e+02 8.215795924e+02 2.863037356e+02 4.330614185e+02 1.02 8.212991251e+02 4.827038888e+02 7.128455573e+02 8.213317514e+02 8.213643776e+02 2.627707450e+02 4.298469559e+02 7.602087230e+02 2.600575796e+02 4.003226430e+02 1.04 7.611028746e+02 4.300774509e+02 6.529397256e+02 7.611350172e+02 7.611671598e+02 2.430246030e+02 3.924852769e+02 7.027725586e+02 2.363936199e+02 3.703626360e+02 1.06 7.057991352e+02 3.823643974e+02 5.982034102e+02 7.058307988e+02 7.058624623e+02 2.248998627e+02 3.580326651e+02 6.464327391e+02 2.150640108e+02 3.428701988e+02 1.08 6.510749544e+02 3.389373607e+02 5.457179404e+02 6.511061434e+02 6.511373325e+02 2.069591499e+02 3.251333882e+02 5.908056387e+02 1.948867506e+02 3.156841686e+02 1.10 5.960661228e+02 2.994887096e+02 4.948157362e+02 5.960968419e+02 5.961275610e+02 1.889146633e+02 2.935122302e+02 5.364597475e+02 1.755401993e+02 2.883684543e+02 1.12 5.422769411e+02 2.639392442e+02 4.463791949e+02 5.423071948e+02 5.423374484e+02 1.712680962e+02 2.636364576e+02 4.844552513e+02 1.572976239e+02 2.616718496e+02 1.14 4.907269904e+02 2.321129564e+02 4.009522161e+02 4.907567831e+02 4.907865758e+02 1.543595611e+02 2.357810762e+02 4.354682821e+02 1.403167840e+02 2.361013453e+02 1.16 4.420760261e+02 2.037748071e+02 3.588331080e+02 4.421053622e+02 4.421346983e+02 1.384092201e+02 2.100824402e+02 3.898909870e+02 1.246728273e+02 2.119845039e+02 1.18 3.967136092e+02 1.786571967e+02 3.201409740e+02 3.967424931e+02 3.967713770e+02 1.235471634e+02 1.865768003e+02 3.479065167e+02 1.103815126e+02 1.895142086e+02 1.20 3.548290903e+02 1.564788660e+02 2.848667686e+02 3.548575263e+02 3.548859624e+02 1.098367370e+02 1.652298003e+02 3.095469777e+02 9.741693239e+01 1.687835933e+02 1.22 3.164660016e+02 1.369581026e+02 2.529123222e+02 3.164939941e+02 3.165219867e+02 9.729267375e+01 1.459588991e+02 2.747379630e+02 8.572494662e+01 1.498131840e+02 1.24 2.815640454e+02 1.198216802e+02 2.241199128e+02 2.815915987e+02 2.816191520e+02 8.589508995e+01 1.286502543e+02 2.433325150e+02 7.523326526e+01 1.325718450e+02 1.26 2.499913429e+02 1.048106453e+02 1.982944981e+02 2.500184612e+02 2.500455795e+02 7.560023508e+01 1.131713245e+02 2.151368191e+02 6.585895035e+01 1.169928607e+02 1.28 2.215689784e+02 9.168378999e+01 1.752202239e+02 2.215956659e+02 2.216223534e+02 6.634867354e+01 9.938014358e+01 1.899294257e+02 5.751391598e+01 1.029861725e+02 1.30 1.960894926e+02 8.021944932e+01 1.546724984e+02 1.961157534e+02 1.961420143e+02 5.807144923e+01 8.713203224e+01 1.674754385e+02 5.010889064e+01 9.044759435e+01 1.32 1.733306559e+02 7.021611539e+01 1.364266625e+02 1.733564943e+02 1.733823326e+02 5.069467692e+01 7.628434957e+01 1.475368108e+02 4.355620731e+01 7.926567339e+01 1.34 1.530655510e+02 6.149222551e+01 1.202640437e+02 1.530909710e+02 1.531163910e+02 4.414290325e+01 6.669974683e+01 1.298796375e+02 3.777170070e+01 6.932670940e+01 1.36 1.350698051e+02 5.388540243e+01 1.059760276e+02 1.350948108e+02 1.351198165e+02 3.834151768e+01 5.824829455e+01 1.142791553e+02 3.267593440e+01 6.051835266e+01 1.38 1.191266245e+02 4.725134376e+01 9.336663389e+01 1.191512199e+02 1.191758153e+02 3.321843089e+01 5.080876491e+01 1.005230048e+02 2.819492741e+01 5.273210601e+01 1.40 1.050301514e+02 4.146251016e+01 8.225398022e+01 1.050543405e+02 1.050785297e+02 2.870519387e+01 4.426929213e+01 8.841318690e+01 2.426051336e+01 4.586499073e+01 1.42 9.258755454e+01 3.640671656e+01 7.247093057e+01 9.261134137e+01 9.263512820e+01 2.473769491e+01 3.852758123e+01 7.776705448e+01 2.081043430e+01 3.982058127e+01 1.44 8.162016707e+01 3.198570122e+01 6.386515357e+01 8.164355554e+01 8.166694400e+01 2.125653911e+01 3.349079412e+01 6.841759966e+01 1.778824617e+01 3.450956574e+01 1.46 7.196393021e+01 2.811372443e+01 5.629877046e+01 7.198692422e+01 7.200991823e+01 1.820719635e+01 2.907521506e+01 6.021324244e+01 1.514309677e+01 2.984996065e+01 1.48 6.346933108e+01 2.471622967e+01 4.964772272e+01 6.349193451e+01 6.351453794e+01 1.553998075e+01 2.520577285e+01 5.301727291e+01 1.282942013e+01 2.576707301e+01 1.50 5.600098490e+01 2.172858895e+01 4.380096027e+01 5.602320159e+01 5.604541827e+01 1.320991150e+01 2.181547439e+01 4.670706516e+01 1.080658021e+01 2.219328061e+01 1.52 4.943698129e+01 1.909494351e+01 3.865952862e+01 4.945881504e+01 4.948064880e+01 1.117649516e+01 1.884479259e+01 4.117315415e+01 9.038490413e+00 1.906769975e+01 1.54 4.366807505e+01 1.676714508e+01 3.413560569e+01 4.368952964e+01 4.371098424e+01 9.403455940e+00 1.624103693e+01 3.631823883e+01 7.493224490e+00 1.633578015e+01 1.56 3.859679101e+01 1.470379754e+01 3.015153112e+01 3.861787020e+01 3.863894939e+01 7.858437528e+00 1.395772965e+01 3.205616031e+01 6.142633072e+00 1.394885719e+01 1.58 3.413649206e+01 1.286939681e+01 2.663885674e+01 3.415719956e+01 3.417790706e+01 6.512692467e+00 1.195400302e+01 2.831088998e+01 4.961974282e+00 1.186368568e+01 1.60 3.021044072e+01 1.123356295e+01 2.353743426e+01 3.023078021e+01 3.025111970e+01 5.340769486e+00 1.019402600e+01 2.501555024e+01 3.929563249e+00 1.004197052e+01 1.62 2.675088437e+01 9.770359193e+00 2.079455593e+01 2.677085951e+01 2.679083465e+01 4.320208668e+00 8.646468071e+00 2.211148535e+01 3.026445029e+00 8.449909110e+00 1.64 2.369817879e+01 8.457690456e+00 1.836415411e+01 2.371779320e+01 2.373740762e+01 3.431249401e+00 7.284002851e+00 1.954739081e+01 2.236092289e+00 7.057753029e+00 1.66 2.099995970e+01 7.276774184e+00 1.620606206e+01 2.101921699e+01 2.103847427e+01 2.656554317e+00 6.082851262e+00 1.727850675e+01 1.544127893e+00 5.839393622e+00 1.68 1.861037226e+01 6.211676793e+00 1.428533947e+01 1.862927597e+01 1.864817968e+01 1.980952553e+00 5.022333478e+00 1.526587835e+01 9.380729607e-01 4.771976649e+00 1.70 1.648935872e+01 5.248899939e+00 1.257165929e+01 1.650791240e+01 1.652646608e+01 1.391202403e+00 4.084433282e+00 1.347568220e+01 4.071032023e-01 3.835546016e+00 1.72 1.460200589e+01 4.376926379e+00 1.103875421e+01 1.462021303e+01 1.463842018e+01 8.757738807e-01 3.253470674e+00 1.187861649e+01 -5.822194312e-02 3.012717377e+00 1.74 1.291795261e+01 3.585832239e+00 9.663920424e+00 1.293581670e+01 1.295368079e+01 4.246513173e-01 2.515824921e+00 1.044935260e+01 -4.661544337e-01 2.288381826e+00 1.76 1.141085300e+01 2.867061406e+00 8.427573188e+00 1.142837748e+01 1.144590196e+01 2.915450412e-02 1.859685590e+00 9.166043836e+00 -8.238962516e-01 1.649437394e+00 1.78 1.005789377e+01 2.213240503e+00 7.312851369e+00 1.007508206e+01 1.009227036e+01 -3.182220979e-01 1.274830082e+00 8.009887487e+00 -1.137722991e+00 1.084547675e+00 1.80 8.839362362e+00 1.618017332e+00 6.305263102e+00 8.856217857e+00 8.873073352e+00 -6.239532488e-01 7.524255983e-01 6.964735759e+00 -1.413094590e+00 5.839258057e-01 1.82 7.738260739e+00 1.075919891e+00 5.392316074e+00 7.754786796e+00 7.771312853e+00 -8.936115780e-01 2.848530768e-01 6.016751073e+00 -1.654754461e+00 1.391413186e-01 1.84 6.739962564e+00 5.822337007e-01 4.563180303e+00 6.756162516e+00 6.772362468e+00 -1.131981787e+00 -1.344484633e-01 5.154101988e+00 -1.866817623e+00 -2.570513193e-01 1.86 5.831909225e+00 1.328895989e-01 3.808468423e+00 5.847786377e+00 5.863663529e+00 -1.343161898e+00 -5.111193567e-01 4.366695504e+00 -2.052848967e+00 -6.108647396e-01 1.88 5.003340768e+00 -2.756992015e-01 3.120052717e+00 5.018898399e+00 5.034456030e+00 -1.530652876e+00 -8.500004460e-01 3.645941761e+00 -2.215932661e+00 -9.276132400e-01 1.90 4.245059097e+00 -6.467793830e-01 2.490903850e+00 4.260300456e+00 4.275541815e+00 -1.697437488e+00 -1.155239408e+00 2.984548019e+00 -2.358733353e+00 -1.211831220e+00 1.92 3.549219399e+00 -9.833020040e-01 1.914948602e+00 3.564147710e+00 3.579076021e+00 -1.846049762e+00 -1.430384098e+00 2.376338430e+00 -2.483550189e+00 -1.467377490e+00 1.94 2.909147011e+00 -1.287952546e+00 1.386944741e+00 2.923765470e+00 2.938383929e+00 -1.978635968e+00 -1.678464302e+00 1.816096703e+00 -2.592364366e+00 -1.697526865e+00 1.96 2.319177196e+00 -1.563177710e+00 9.023713257e-01 2.333488973e+00 2.347800750e+00 -2.097007958e+00 -1.902064736e+00 1.299429038e+00 -2.686880839e+00 -1.905050294e+00 1.98 1.774514763e+00 -1.811209355e+00 4.573324020e-01 1.788523000e+00 1.802531237e+00 -2.202689901e+00 -2.103406889e+00 8.226447561e-01 -2.768564971e+00 -2.092285062e+00 2.00 1.271111568e+00 -2.034085859e+00 4.847276178e-02 1.284819382e+00 1.298527196e+00 -2.296959053e+00 -2.284420046e+00 3.826525930e-01 -2.838674610e+00 -2.261196054e+00 2.02 8.055597568e-01 -2.233671175e+00 -3.270956607e-01 8.189702382e-01 8.323807197e-01 -2.380881285e+00 -2.446782068e+00 -2.314106767e-02 -2.898288152e+00 -2.413429141e+00 2.04 3.749986166e-01 -2.411671874e+00 -6.718581886e-01 3.881148297e-01 4.012310428e-01 -2.455342076e+00 -2.591952738e+00 -3.969926356e-01 -2.948329103e+00 -2.550357757e+00 2.06 -2.296637320e-02 -2.569652366e+00 -9.879535423e-01 -1.014138979e-02 2.683593622e-03 -2.521073441e+00 -2.721202919e+00 -7.409289900e-01 -2.989587525e+00 -2.673123380e+00 2.08 -3.903459733e-01 -2.709050030e+00 -1.277230851e+00 -3.778092064e-01 -3.652724396e-01 -2.578681354e+00 -2.835644069e+00 -1.056782876e+00 -3.022741768e+00 -2.782676745e+00 2.10 -7.289322140e-01 -2.831200396e+00 -1.541361615e+00 -7.166806759e-01 -7.044291378e-01 -2.628700703e+00 -2.936285169e+00 -1.346251262e+00 -3.048400787e+00 -2.879860359e+00 2.12 -1.040416225e+00 -2.937356184e+00 -1.781920095e+00 -1.028446953e+00 -1.016477681e+00 -2.671634520e+00 -3.024073808e+00 -1.610937809e+00 -3.067134596e+00 -2.965467412e+00 2.14 -1.326400862e+00 -3.028692949e+00 -2.000393467e+00 -1.314710919e+00 -1.303020975e+00 -2.707958139e+00 -3.099902087e+00 -1.852360111e+00 -3.079478346e+00 -3.040248083e+00 2.16 -1.588405034e+00 -3.106313467e+00 -2.198186343e+00 -1.576991506e+00 -1.565577978e+00 -2.738120588e+00 -3.164609667e+00 -2.071954020e+00 -3.085934288e+00 -3.104911697e+00 2.18 -1.827867807e+00 -3.171251878e+00 -2.376625062e+00 -1.816727806e+00 -1.805587805e+00 -2.762545915e+00 -3.218986635e+00 -2.271077760e+00 -3.086973614e+00 -3.160128770e+00 2.20 -2.046152338e+00 -3.224477610e+00 -2.536961768e+00 -2.035283000e+00 -2.024413663e+00 -2.781634448e+00 -3.263776232e+00 -2.451015844e+00 -3.083038206e+00 -3.206532963e+00 2.22 -2.244549609e+00 -3.266899088e+00 -2.680378290e+00 -2.233948095e+00 -2.223346580e+00 -2.795764001e+00 -3.299677433e+00 -2.612982801e+00 -3.074542289e+00 -3.244722941e+00 2.24 -2.424281986e+00 -3.299367234e+00 -2.807989815e+00 -2.413945479e+00 -2.403608971e+00 -2.805291012e+00 -3.327347382e+00 -2.758126722e+00 -3.061873994e+00 -3.275264136e+00 2.26 -2.586506615e+00 -3.322678785e+00 -2.920848389e+00 -2.576432322e+00 -2.566358030e+00 -2.810551641e+00 -3.347403705e+00 -2.887532635e+00 -3.045396841e+00 -3.298690437e+00 2.28 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