# 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 = AlSCuS # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 4.305911407e+02 4.305911407e+02 nan nan 0.80 nan nan nan nan 3.956303534e+02 3.956303534e+02 nan nan 0.82 nan nan nan nan 3.638036646e+02 3.638036646e+02 nan nan 0.84 nan nan nan nan 3.347874971e+02 3.347874971e+02 nan nan 0.86 nan nan nan nan 3.083020647e+02 3.083020647e+02 nan nan 0.88 nan nan nan nan 2.841029239e+02 2.841029239e+02 nan nan 0.90 4.144814551e+02 4.144814551e+02 nan nan 2.619566579e+02 2.619566579e+02 nan nan 0.92 3.821580414e+02 3.821580414e+02 nan nan 2.405711598e+02 2.405711598e+02 nan nan 0.94 3.503182855e+02 3.503182855e+02 nan nan 2.195978945e+02 2.195978945e+02 nan nan 0.96 3.196378290e+02 3.196378290e+02 nan nan 1.994813256e+02 1.994813256e+02 nan nan 0.98 2.905526554e+02 2.905526554e+02 4.025704823e+02 4.025704823e+02 1.805020368e+02 1.805020368e+02 nan nan 1.00 2.633243796e+02 2.633243796e+02 3.671739193e+02 3.671739193e+02 1.628221766e+02 1.628221766e+02 5.467588614e+02 5.467588614e+02 1.02 2.380860158e+02 2.380860158e+02 3.344401231e+02 3.344401231e+02 1.465173441e+02 1.465173441e+02 4.996614681e+02 4.996614681e+02 1.04 2.148773286e+02 2.148773286e+02 3.043486319e+02 3.043486319e+02 1.316011090e+02 1.316011090e+02 4.560617999e+02 4.560617999e+02 1.06 1.936719719e+02 1.936719719e+02 2.768155683e+02 2.768155683e+02 1.180437346e+02 1.180437346e+02 4.155116815e+02 4.155116815e+02 1.08 1.743981859e+02 1.743981859e+02 2.517156584e+02 2.517156584e+02 1.057863653e+02 1.057863653e+02 3.780765163e+02 3.780765163e+02 1.10 1.569544749e+02 1.569544749e+02 2.288985671e+02 2.288985671e+02 9.475168777e+01 9.475168777e+01 3.437163854e+02 3.437163854e+02 1.12 1.412213479e+02 1.412213479e+02 2.082008417e+02 2.082008417e+02 8.485183955e+01 8.485183955e+01 3.123219792e+02 3.123219792e+02 1.14 1.270700063e+02 1.270700063e+02 1.894545063e+02 1.894545063e+02 7.599419014e+01 7.599419014e+01 2.837392063e+02 2.837392063e+02 1.16 1.143686664e+02 1.143686664e+02 1.724931084e+02 1.724931084e+02 6.808548463e+01 6.808548463e+01 2.577874137e+02 2.577874137e+02 1.18 1.029870548e+02 1.029870548e+02 1.571558349e+02 1.571558349e+02 6.103473121e+01 6.103473121e+01 2.342726867e+02 2.342726867e+02 1.20 9.279951125e+01 9.279951125e+01 1.432901874e+02 1.432901874e+02 5.475513747e+01 5.475513747e+01 2.129973854e+02 2.129973854e+02 1.22 8.368702791e+01 8.368702791e+01 1.307535838e+02 1.307535838e+02 4.916532870e+01 4.916532870e+01 1.937668119e+02 1.937668119e+02 1.24 7.553849315e+01 7.553849315e+01 1.194141786e+02 1.194141786e+02 4.419003534e+01 4.419003534e+01 1.763937138e+02 1.763937138e+02 1.26 6.825134330e+01 6.825134330e+01 1.091511205e+02 1.091511205e+02 3.976039064e+01 3.976039064e+01 1.607011671e+02 1.607011671e+02 1.28 6.173178105e+01 6.173178105e+01 9.985441329e+01 9.985441329e+01 3.581394898e+01 3.581394898e+01 1.465242592e+02 1.465242592e+02 1.30 5.589468768e+01 5.589468768e+01 9.142451277e+01 9.142451277e+01 3.229451155e+01 3.229451155e+01 1.337109008e+02 1.337109008e+02 1.32 5.066331957e+01 5.066331957e+01 8.377174808e+01 8.377174808e+01 2.915182114e+01 2.915182114e+01 1.221220116e+02 1.221220116e+02 1.34 4.596886427e+01 4.596886427e+01 7.681564262e+01 7.681564262e+01 2.634117615e+01 2.634117615e+01 1.116312718e+02 1.116312718e+02 1.36 4.174991098e+01 4.174991098e+01 7.048418653e+01 7.048418653e+01 2.382300055e+01 2.382300055e+01 1.021245832e+02 1.021245832e+02 1.38 3.795187323e+01 3.795187323e+01 6.471309364e+01 6.471309364e+01 2.156239382e+01 2.156239382e+01 9.349934538e+01 9.349934538e+01 1.40 3.452639690e+01 3.452639690e+01 5.944507336e+01 5.944507336e+01 1.952867960e+01 1.952867960e+01 8.566362692e+01 8.566362692e+01 1.42 3.143077333e+01 3.143077333e+01 5.462913281e+01 5.462913281e+01 1.769495427e+01 1.769495427e+01 7.853529074e+01 7.853529074e+01 1.44 2.862737161e+01 2.862737161e+01 5.021991922e+01 5.021991922e+01 1.603766435e+01 1.603766435e+01 7.204111107e+01 7.204111107e+01 1.46 2.608310212e+01 2.608310212e+01 4.617711201e+01 4.617711201e+01 1.453622369e+01 1.453622369e+01 6.611591435e+01 6.611591435e+01 1.48 2.376891543e+01 2.376891543e+01 4.246486481e+01 4.246486481e+01 1.317266216e+01 1.317266216e+01 6.070175983e+01 6.070175983e+01 1.50 2.165934044e+01 2.165934044e+01 3.905129882e+01 3.905129882e+01 1.193130657e+01 1.193130657e+01 5.574717262e+01 5.574717262e+01 1.52 1.973206383e+01 1.973206383e+01 3.590804719e+01 3.590804719e+01 1.079849390e+01 1.079849390e+01 5.120643653e+01 5.120643653e+01 1.54 1.796754903e+01 1.796754903e+01 3.300984647e+01 3.300984647e+01 9.762314604e+00 9.762314604e+00 4.703894749e+01 4.703894749e+01 1.56 1.634869434e+01 1.634869434e+01 3.033417315e+01 3.033417315e+01 8.812384999e+00 8.812384999e+00 4.320862862e+01 4.320862862e+01 1.58 1.486052827e+01 1.486052827e+01 2.786092195e+01 2.786092195e+01 7.939646483e+00 7.939646483e+00 3.968340511e+01 3.968340511e+01 1.60 1.348993850e+01 1.348993850e+01 2.557212109e+01 2.557212109e+01 7.136188943e+00 7.136188943e+00 3.643473465e+01 3.643473465e+01 1.62 1.222542695e+01 1.222542695e+01 2.345168215e+01 2.345168215e+01 6.395096599e+00 6.395096599e+00 3.343719099e+01 3.343719099e+01 1.64 1.105688412e+01 1.105688412e+01 2.148518045e+01 2.148518045e+01 5.710313750e+00 5.710313750e+00 3.066809528e+01 3.066809528e+01 1.66 9.975401860e+00 9.975401860e+00 1.965966222e+01 1.965966222e+01 5.076528149e+00 5.076528149e+00 2.810719096e+01 2.810719096e+01 1.68 8.973115042e+00 8.973115042e+00 1.796347626e+01 1.796347626e+01 4.489070296e+00 4.489070296e+00 2.573635786e+01 2.573635786e+01 1.70 8.043064531e+00 8.043064531e+00 1.638612649e+01 1.638612649e+01 3.943826475e+00 3.943826475e+00 2.353936002e+01 2.353936002e+01 1.72 7.179078830e+00 7.179078830e+00 1.491814311e+01 1.491814311e+01 3.437163895e+00 3.437163895e+00 2.150162548e+01 2.150162548e+01 1.74 6.375672219e+00 6.375672219e+00 1.355097006e+01 1.355097006e+01 2.965866485e+00 2.965866485e+00 1.961005481e+01 1.961005481e+01 1.76 5.627956937e+00 5.627956937e+00 1.227686650e+01 1.227686650e+01 2.527079964e+00 2.527079964e+00 1.785285363e+01 1.785285363e+01 1.78 4.931567708e+00 4.931567708e+00 1.108882061e+01 1.108882061e+01 2.118278910e+00 2.118278910e+00 1.621938641e+01 1.621938641e+01 1.80 4.282596898e+00 4.282596898e+00 9.980474074e+00 9.980474074e+00 1.737230451e+00 1.737230451e+00 1.470004895e+01 1.470004895e+01 1.82 3.677538672e+00 3.677538672e+00 8.946055486e+00 8.946055486e+00 1.381934422e+00 1.381934422e+00 1.328615653e+01 1.328615653e+01 1.84 3.113241038e+00 3.113241038e+00 7.980321913e+00 7.980321913e+00 1.050592776e+00 1.050592776e+00 1.196984629e+01 1.196984629e+01 1.86 2.586864533e+00 2.586864533e+00 7.078507308e+00 7.078507308e+00 7.415855255e-01 7.415855255e-01 1.074399148e+01 1.074399148e+01 1.88 2.095846563e+00 2.095846563e+00 6.236276780e+00 6.236276780e+00 4.534500883e-01 4.534500883e-01 9.602126177e+00 9.602126177e+00 1.90 1.637870635e+00 1.637870635e+00 5.449686059e+00 5.449686059e+00 1.848635769e-01 1.848635769e-01 8.538378908e+00 8.538378908e+00 1.92 1.210839669e+00 1.210839669e+00 4.715145324e+00 4.715145324e+00 -6.537247501e-02 -6.537247501e-02 7.547414093e+00 7.547414093e+00 1.94 8.128527849e-01 8.128527849e-01 4.029386836e+00 4.029386836e+00 -2.983453254e-01 -2.983453254e-01 6.624380072e+00 6.624380072e+00 1.96 4.421850839e-01 4.421850839e-01 3.389435785e+00 3.389435785e+00 -5.150424767e-01 -5.150424767e-01 5.764862965e+00 5.764862965e+00 1.98 9.726988791e-02 9.726988791e-02 2.792580388e+00 2.792580388e+00 -7.163616939e-01 -7.163616939e-01 4.964845497e+00 4.964845497e+00 2.00 -2.233174971e-01 -2.233174971e-01 2.236340723e+00 2.236340723e+00 -9.031201942e-01 -9.031201942e-01 4.220668506e+00 4.220668506e+00 2.02 -5.208906148e-01 -5.208906148e-01 1.718423678e+00 1.718423678e+00 -1.076073737e+00 -1.076073737e+00 3.528960291e+00 3.528960291e+00 2.04 -7.966931284e-01 -7.966931284e-01 1.236661347e+00 1.236661347e+00 -1.235944878e+00 -1.235944878e+00 2.886545085e+00 2.886545085e+00 2.06 -1.051908886e+00 -1.051908886e+00 7.889664142e-01 7.889664142e-01 -1.383442943e+00 -1.383442943e+00 2.290392590e+00 2.290392590e+00 2.08 -1.287664641e+00 -1.287664641e+00 3.733509289e-01 3.733509289e-01 -1.519252509e+00 -1.519252509e+00 1.737634776e+00 1.737634776e+00 2.10 -1.505032633e+00 -1.505032633e+00 -1.206037399e-02 -1.206037399e-02 -1.644024845e+00 -1.644024845e+00 1.225576910e+00 1.225576910e+00 2.12 -1.705033050e+00 -1.705033050e+00 -3.690366078e-01 -3.690366078e-01 -1.758379374e+00 -1.758379374e+00 7.516886983e-01 7.516886983e-01 2.14 -1.888636393e+00 -1.888636393e+00 -6.992470036e-01 -6.992470036e-01 -1.862904990e+00 -1.862904990e+00 3.135977852e-01 3.135977852e-01 2.16 -2.056765733e+00 -2.056765733e+00 -1.004266781e+00 -1.004266781e+00 -1.958161016e+00 -1.958161016e+00 -9.092035650e-02 -9.092035650e-02 2.18 -2.210298866e+00 -2.210298866e+00 -1.285582638e+00 -1.285582638e+00 -2.044678567e+00 -2.044678567e+00 -4.639529424e-01 -4.639529424e-01 2.20 -2.350070388e+00 -2.350070388e+00 -1.544597897e+00 -1.544597897e+00 -2.122964023e+00 -2.122964023e+00 -8.074595904e-01 -8.074595904e-01 2.22 -2.476873660e+00 -2.476873660e+00 -1.782637332e+00 -1.782637332e+00 -2.193497839e+00 -2.193497839e+00 -1.123282912e+00 -1.123282912e+00 2.24 -2.591462703e+00 -2.591462703e+00 -2.000951686e+00 -2.000951686e+00 -2.256736367e+00 -2.256736367e+00 -1.413156118e+00 -1.413156118e+00 2.26 -2.694554004e+00 -2.694554004e+00 -2.200721914e+00 -2.200721914e+00 -2.313113051e+00 -2.313113051e+00 -1.678709631e+00 -1.678709631e+00 2.28 -2.786828240e+00 -2.786828240e+00 -2.383063169e+00 -2.383063169e+00 -2.363039488e+00 -2.363039488e+00 -1.921477269e+00 -1.921477269e+00 2.30 -2.868931933e+00 -2.868931933e+00 -2.549028530e+00 -2.549028530e+00 -2.406906454e+00 -2.406906454e+00 -2.142902041e+00 -2.142902041e+00 2.32 -2.941479028e+00 -2.941479028e+00 -2.699612522e+00 -2.699612522e+00 -2.445084874e+00 -2.445084874e+00 -2.344341585e+00 -2.344341585e+00 2.34 -3.005052400e+00 -3.005052400e+00 -2.835754406e+00 -2.835754406e+00 -2.477926754e+00 -2.477926754e+00 -2.527073261e+00 -2.527073261e+00 2.36 -3.060205299e+00 -3.060205299e+00 -2.958341285e+00 -2.958341285e+00 -2.505766068e+00 -2.505766068e+00 -2.692298924e+00 -2.692298924e+00 2.38 -3.107462730e+00 -3.107462730e+00 -3.068211015e+00 -3.068211015e+00 -2.528919606e+00 -2.528919606e+00 -2.841149412e+00 -2.841149412e+00 2.40 -3.147322769e+00 -3.147322769e+00 -3.166154948e+00 -3.166154948e+00 -2.547687788e+00 -2.547687788e+00 -2.974688746e+00 -2.974688746e+00 2.42 -3.180257825e+00 -3.180257825e+00 -3.252920515e+00 -3.252920515e+00 -2.562355431e+00 -2.562355431e+00 -3.093918074e+00 -3.093918074e+00 2.44 -3.206715843e+00 -3.206715843e+00 -3.329213652e+00 -3.329213652e+00 -2.573192492e+00 -2.573192492e+00 -3.199779377e+00 -3.199779377e+00 2.46 -3.227121452e+00 -3.227121452e+00 -3.395701084e+00 -3.395701084e+00 -2.580454771e+00 -2.580454771e+00 -3.293158943e+00 -3.293158943e+00 2.48 -3.241877070e+00 -3.241877070e+00 -3.453012493e+00 -3.453012493e+00 -2.584384586e+00 -2.584384586e+00 -3.374890635e+00 -3.374890635e+00 2.50 -3.251363950e+00 -3.251363950e+00 -3.501738605e+00 -3.501738605e+00 -2.585211412e+00 -2.585211412e+00 -3.445758953e+00 -3.445758953e+00 2.52 -3.255943184e+00 -3.255943184e+00 -3.542422545e+00 -3.542422545e+00 -2.583152499e+00 -2.583152499e+00 -3.506501921e+00 -3.506501921e+00 2.54 -3.255956664e+00 -3.255956664e+00 -3.575575740e+00 -3.575575740e+00 -2.578413455e+00 -2.578413455e+00 -3.557813788e+00 -3.557813788e+00 2.56 -3.251727994e+00 -3.251727994e+00 -3.601683599e+00 -3.601683599e+00 -2.571188805e+00 -2.571188805e+00 -3.600347579e+00 -3.600347579e+00 2.58 -3.243563366e+00 -3.243563366e+00 -3.621206703e+00 -3.621206703e+00 -2.561662525e+00 -2.561662525e+00 -3.634717484e+00 -3.634717484e+00 2.60 -3.231752400e+00 -3.231752400e+00 -3.634581939e+00 -3.634581939e+00 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