# 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 = AlS3FeS # 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 3.677169650e+02 nan nan 0.92 3.360313903e+02 nan nan 0.94 3.078298817e+02 nan nan 0.96 2.826398888e+02 nan nan 0.98 2.600464608e+02 2.996639572e+02 nan 1.00 2.396907098e+02 2.750300973e+02 nan 1.02 2.212936431e+02 2.526772660e+02 3.391599987e+02 1.04 2.048232511e+02 2.330442822e+02 3.107242698e+02 1.06 1.900178768e+02 2.158408643e+02 2.860098153e+02 1.08 1.766035309e+02 2.006508464e+02 2.644125604e+02 1.10 1.643596547e+02 1.871270219e+02 2.454170464e+02 1.12 1.531097051e+02 1.749822383e+02 2.285876566e+02 1.14 1.427129258e+02 1.639807756e+02 2.135592095e+02 1.16 1.330573980e+02 1.539306270e+02 2.000280232e+02 1.18 1.240542112e+02 1.446766004e+02 1.877435577e+02 1.20 1.156323834e+02 1.360940656e+02 1.765005497e+02 1.22 1.077349680e+02 1.280836187e+02 1.661320370e+02 1.24 1.003162070e+02 1.205665072e+02 1.565031894e+02 1.26 9.333895099e+01 1.134807224e+02 1.475058926e+02 1.28 8.677259091e+01 1.067777007e+02 1.390540450e+02 1.30 8.059145354e+01 1.004195634e+02 1.310795200e+02 1.32 7.477353385e+01 9.437681522e+01 1.235287116e+02 1.34 6.929952048e+01 8.862631290e+01 1.163594504e+02 1.36 6.415206573e+01 8.314978806e+01 1.095386434e+02 1.38 5.931548623e+01 7.793276501e+01 1.030404554e+02 1.40 5.477535381e+01 7.296356835e+01 9.684465485e+01 1.42 5.051783353e+01 6.823253252e+01 9.093525621e+01 1.44 4.652950195e+01 6.373138511e+01 8.529941582e+01 1.46 4.279727309e+01 5.945277429e+01 7.992655332e+01 1.48 3.930834151e+01 5.538991382e+01 7.480766849e+01 1.50 3.605016177e+01 5.153632358e+01 6.993481476e+01 1.52 3.301046162e+01 4.788565051e+01 6.530070604e+01 1.54 3.017726784e+01 4.443167470e+01 6.089858654e+01 1.56 2.753893844e+01 4.116822432e+01 5.672200995e+01 1.58 2.508411862e+01 3.808894680e+01 5.276445566e+01 1.60 2.280151044e+01 3.518729735e+01 4.901923909e+01 1.62 2.068026174e+01 3.245655916e+01 4.547947853e+01 1.64 1.871010435e+01 2.988987636e+01 4.213809159e+01 1.66 1.688134658e+01 2.748029466e+01 3.898781291e+01 1.68 1.518486376e+01 2.522080586e+01 3.602122618e+01 1.70 1.361208675e+01 2.310439359e+01 3.323080534e+01 1.72 1.215498824e+01 2.112407787e+01 3.060896066e+01 1.74 1.080606123e+01 1.927295728e+01 2.814808662e+01 1.76 9.558248539e+00 1.754423048e+01 2.584058643e+01 1.78 8.404885328e+00 1.593109127e+01 2.367872961e+01 1.80 7.339689801e+00 1.442687402e+01 2.165484900e+01 1.82 6.356755048e+00 1.302518018e+01 1.976151423e+01 1.84 5.450538434e+00 1.171988947e+01 1.799155176e+01 1.86 4.615845675e+00 1.050516684e+01 1.633806010e+01 1.88 3.847799390e+00 9.375466388e+00 1.479442190e+01 1.90 3.141815594e+00 8.325532803e+00 1.335431285e+01 1.92 2.493589708e+00 7.350400302e+00 1.201170771e+01 1.94 1.899083209e+00 6.445388091e+00 1.076088127e+01 1.96 1.354510551e+00 5.606075771e+00 9.596379723e+00 1.98 8.563264223e-01 4.828272752e+00 8.512987467e+00 2.00 4.012133019e-01 4.108007649e+00 7.505727581e+00 2.02 -1.393060130e-02 3.441523963e+00 6.569864240e+00 2.04 -3.920030734e-01 2.825275554e+00 5.700902588e+00 2.06 -7.357092159e-01 2.255921087e+00 4.894586503e+00 2.08 -1.047572371e+00 1.730317747e+00 4.146894766e+00 2.10 -1.329944648e+00 1.245514272e+00 3.454035751e+00 2.12 -1.585017010e+00 7.987435043e-01 2.812440969e+00 2.14 -1.814828966e+00 3.874145910e-01 2.218757701e+00 2.16 -2.021277811e+00 9.104949934e-03 1.669840924e+00 2.18 -2.206127462e+00 -3.384478468e-01 1.162744793e+00 2.20 -2.371016855e+00 -6.573542425e-01 6.947137446e-01 2.22 -2.517467945e+00 -9.495808078e-01 2.631734082e-01 2.24 -2.646893273e+00 -1.216958222e+00 -1.342785278e-01 2.26 -2.760603185e+00 -1.461189198e+00 -4.998816055e-01 2.28 -2.859813624e+00 -1.683858779e+00 -8.357256410e-01 2.30 -2.945654563e+00 -1.886447123e+00 -1.143767714e+00 2.32 -3.019176406e+00 -2.070337570e+00 -1.425842240e+00 2.34 -3.081355497e+00 -2.236823013e+00 -1.683668673e+00 2.36 -3.133086741e+00 -2.387111839e+00 -1.918858712e+00 2.38 -3.175166354e+00 -2.522333481e+00 -2.132923057e+00 2.40 -3.208333199e+00 -2.643543575e+00 -2.327277707e+00 2.42 -3.233280354e+00 -2.751728788e+00 -2.503249871e+00 2.44 -3.250657769e+00 -2.847811311e+00 -2.662083500e+00 2.46 -3.261074057e+00 -2.932653057e+00 -2.804944454e+00 2.48 -3.265097007e+00 -3.007059584e+00 -2.932925362e+00 2.50 -3.263251994e+00 -3.071780459e+00 -3.047050154e+00 2.52 -3.256033711e+00 -3.127503829e+00 -3.148278315e+00 2.54 -3.243914364e+00 -3.174871415e+00 -3.237508878e+00 2.56 -3.227328801e+00 -3.214484820e+00 -3.315584152e+00 2.58 -3.206683205e+00 -3.246907961e+00 -3.383293225e+00 2.60 -3.182356789e+00 -3.272669356e+00 -3.441375251e+00 2.62 -3.154703385e+00 -3.292264266e+00 -3.490522520e+00 2.64 -3.124052964e+00 -3.306156710e+00 -3.531383349e+00 2.66 -3.090713050e+00 -3.314781356e+00 -3.564564788e+00 2.68 -3.054970063e+00 -3.318545294e+00 -3.590635154e+00 2.70 -3.017090591e+00 -3.317829709e+00 -3.610126417e+00 2.72 -2.977322576e+00 -3.312991445e+00 -3.623536434e+00 2.74 -2.935896446e+00 -3.304364477e+00 -3.631331040e+00 2.76 -2.893028238e+00 -3.292261299e+00 -3.633946022e+00 2.78 -2.848938367e+00 -3.276974219e+00 -3.631788962e+00 2.80 -2.803863621e+00 -3.258776582e+00 -3.625240968e+00 2.82 -2.758045382e+00 -3.237923924e+00 -3.614658304e+00 2.84 -2.711695508e+00 -3.214655043e+00 -3.600373915e+00 2.86 -2.664921683e+00 -3.189193021e+00 -3.582698858e+00 2.88 -2.617588023e+00 -3.161744213e+00 -3.561920708e+00 2.90 -2.569410215e+00 -3.132487929e+00 -3.538288000e+00 2.92 -2.520945853e+00 -3.101587394e+00 -3.512026253e+00 2.94 -2.472352419e+00 -3.069201838e+00 -3.483348454e+00 2.96 -2.423721267e+00 -3.035494538e+00 -3.452455689e+00 2.98 -2.375136551e+00 -3.000631333e+00 -3.419537716e+00 3.00 -2.326675653e+00 -2.964772071e+00 -3.384773505e+00 3.02 -2.278409595e+00 -2.928050438e+00 -3.348331763e+00 3.04 -2.230403414e+00 -2.890534284e+00 -3.310371426e+00 3.06 -2.182716533e+00 -2.852157379e+00 -3.271042136e+00 3.08 -2.135403102e+00 -2.812925316e+00 -3.230484693e+00 3.10 -2.088512327e+00 -2.773147021e+00 -3.188831486e+00 3.12 -2.042088774e+00 -2.732913244e+00 -3.146206908e+00 3.14 -1.996172667e+00 -2.692306845e+00 -3.102727751e+00 3.16 -1.950800158e+00 -2.651405385e+00 -3.058503579e+00 3.18 -1.906003593e+00 -2.610281394e+00 -3.013637089e+00 3.20 -1.861811757e+00 -2.569002632e+00 -2.968224452e+00 3.22 -1.818250107e+00 -2.527632331e+00 -2.922355642e+00 3.24 -1.775340993e+00 -2.486229431e+00 -2.876114745e+00 3.26 -1.733103866e+00 -2.444848802e+00 -2.829580259e+00 3.28 -1.691555473e+00 -2.403541459e+00 -2.782825373e+00 3.30 -1.650710048e+00 -2.362354764e+00 -2.735918241e+00 3.32 -1.610579479e+00 -2.321332620e+00 -2.688922238e+00 3.34 -1.571173480e+00 -2.280515657e+00 -2.641896203e+00 3.36 -1.532499744e+00 -2.239941404e+00 -2.594894687e+00 3.38 -1.494564089e+00 -2.199644462e+00 -2.547972560e+00 3.40 -1.457370597e+00 -2.159656661e+00 -2.501206051e+00 3.42 -1.420921746e+00 -2.120007213e+00 -2.454700279e+00 3.44 -1.385218530e+00 -2.080722856e+00 -2.408580398e+00 3.46 -1.350260575e+00 -2.041827993e+00 -2.362970562e+00 3.48 -1.316046249e+00 -2.003344824e+00 -2.317951027e+00 3.50 -1.282572764e+00 -1.965293471e+00 -2.273481220e+00 3.52 -1.249836270e+00 -1.927692096e+00 -2.229275100e+00 3.54 -1.217831947e+00 -1.890557014e+00 -2.184661345e+00 3.56 -1.186554088e+00 -1.853902803e+00 -2.140005928e+00 3.58 -1.155996181e+00 -1.817742406e+00 -2.095748395e+00 3.60 -1.126150981e+00 -1.782087226e+00 -2.051906271e+00 3.62 -1.097010579e+00 -1.746947220e+00 -2.008494943e+00 3.64 -1.068566473e+00 -1.712330990e+00 -1.965527761e+00 3.66 -1.040809623e+00 -1.678245862e+00 -1.923016154e+00 3.68 -1.013730509e+00 -1.644697967e+00 -1.880969720e+00 3.70 -9.873191892e-01 -1.611692318e+00 -1.839396323e+00 3.72 -9.615653459e-01 -1.579232881e+00 -1.798302177e+00 3.74 -9.364583331e-01 -1.547322640e+00 -1.757691929e+00 3.76 -9.119872204e-01 -1.515963666e+00 -1.717568733e+00 3.78 -8.881408338e-01 -1.485157176e+00 -1.677934316e+00 3.80 -8.649077928e-01 -1.454903590e+00 -1.638789048e+00 3.82 -8.422765462e-01 -1.425202587e+00 -1.600131993e+00 3.84 -8.202354045e-01 -1.396053158e+00 -1.561960964e+00 3.86 -7.987725703e-01 -1.367453653e+00 -1.524272568e+00 3.88 -7.778767707e-01 -1.339401830e+00 -1.487062249e+00 3.90 -7.576653087e-01 -1.311894899e+00 -1.450324318e+00 3.92 -7.389147570e-01 -1.284929561e+00 -1.414051985e+00 3.94 -7.231812156e-01 -1.258502051e+00 -1.378237377e+00 3.96 -7.123330807e-01 -1.232608175e+00 -1.342871553e+00 3.98 -7.073303090e-01 -1.207243341e+00 -1.307944513e+00 4.00 -7.059797503e-01 -1.182402599e+00 -1.273445194e+00 4.02 -7.004910423e-01 -1.158080668e+00 -1.239361460e+00 4.04 -6.792167798e-01 -1.134271967e+00 -1.205680082e+00 4.06 -6.425389931e-01 -1.110970643e+00 -1.172386711e+00 4.08 -6.163739839e-01 -1.088170599e+00 -1.139465826e+00 4.10 -6.006502597e-01 -1.065865514e+00 -1.106900684e+00 4.12 -5.853264313e-01 -1.044051104e+00 -1.074673244e+00 4.14 -5.703123340e-01 -1.022825404e+00 -1.042764070e+00 4.16 -5.555978732e-01 -1.002629799e+00 -1.011152223e+00 4.18 -5.411730041e-01 -9.843038243e-01 -9.798151106e-01 4.20 -5.270277287e-01 -9.690320694e-01 -9.487283198e-01 4.22 -5.131520924e-01 -9.581881254e-01 -9.178654010e-01 4.24 -4.995361777e-01 -9.530128887e-01 -8.871976092e-01 4.26 -4.861732585e-01 -9.540806712e-01 -8.566935865e-01 4.28 -4.731101655e-01 -9.605327320e-01 -8.263189715e-01 4.30 -4.605024755e-01 -9.690076859e-01 -7.960359183e-01 4.32 -4.485747661e-01 -9.719527375e-01 -7.658024984e-01 4.34 -4.375029631e-01 -9.590331888e-01 -7.355719538e-01 4.36 -4.272524744e-01 -9.430316598e-01 -7.052917546e-01 4.38 -4.176750796e-01 -9.273784469e-01 -6.749023984e-01 4.40 -4.096705431e-01 -9.120671269e-01 -6.443358633e-01 4.42 -4.068940035e-01 -8.970912953e-01 -6.135135877e-01 4.44 -4.080268543e-01 -8.824445729e-01 -5.823437931e-01 4.46 -3.874975881e-01 -8.681206122e-01 -5.507178741e-01 4.48 -3.622376689e-01 -8.541131033e-01 -5.185054345e-01 4.50 -3.562240392e-01 -8.404157791e-01 -4.855473039e-01 4.52 -3.503036326e-01 -8.270224208e-01 -4.516454507e-01 4.54 -3.444756027e-01 -8.139268617e-01 -4.165479503e-01 4.56 -3.387390715e-01 -8.011229920e-01 -3.799257328e-01 4.58 -3.330931322e-01 -7.886047622e-01 -3.413349475e-01 4.60 -3.275368523e-01 -7.763661870e-01 -3.001525221e-01 4.62 -3.220692762e-01 -7.644013479e-01 -2.554575783e-01 4.64 -3.166894278e-01 -7.527043966e-01 -2.057912812e-01 4.66 -3.113963130e-01 -7.412695572e-01 -1.486003482e-01 4.68 -3.061889217e-01 -7.300911285e-01 -7.865056871e-02 4.70 -3.010662303e-01 -7.191634863e-01 1.858451519e-02 4.72 -2.960272032e-01 -7.084810848e-01 3.539744004e-01 4.74 -2.910707949e-01 -6.980384585e-01 4.474019262e-01 4.76 -2.861900015e-01 -6.878305493e-01 4.928947091e-01 4.78 -2.812633147e-01 -6.778596372e-01 5.279726732e-01 4.80 -2.759097402e-01 -6.681440852e-01 5.551854325e-01 4.82 -2.694889329e-01 -6.586789919e-01 5.728060725e-01 4.84 -2.611183343e-01 -6.492575019e-01 5.767404958e-01 4.86 -2.496774376e-01 -6.390092799e-01 5.613955337e-01 4.88 -2.337976609e-01 -6.254983018e-01 5.208022787e-01 4.90 -2.118538615e-01 -6.032987566e-01 4.504607265e-01 4.92 -1.820230812e-01 -5.622475652e-01 3.501993737e-01 4.94 -1.426021344e-01 -4.863293076e-01 2.281250874e-01 4.96 -9.311056565e-02 -3.562026673e-01 1.051270358e-01 4.98 -3.779950491e-02 -1.651227392e-01 1.728090545e-02 5.00 -4.782227236e-23 -1.026895414e-22 -7.730820260e-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 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00