# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = AlNb # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 1.078128601e+06 1.078128601e+06 nan nan 0.86 nan nan nan nan 9.351752500e+05 9.351752500e+05 nan nan 0.88 nan nan nan nan 8.135976124e+05 8.135976124e+05 nan nan 0.90 nan nan nan nan 7.098066504e+05 7.098066504e+05 nan nan 0.92 nan nan nan nan 6.208816169e+05 6.208816169e+05 nan nan 0.94 8.344651262e+05 8.344651262e+05 nan nan 5.444322656e+05 5.444322656e+05 nan nan 0.96 7.346065836e+05 7.346065836e+05 nan nan 4.785071076e+05 4.785071076e+05 nan nan 0.98 6.482264161e+05 6.482264161e+05 nan nan 4.214810818e+05 4.214810818e+05 nan nan 1.00 5.732860671e+05 5.732860671e+05 nan nan 3.720148981e+05 3.720148981e+05 nan nan 1.02 5.080673081e+05 5.080673081e+05 nan nan 3.289996271e+05 3.289996271e+05 nan nan 1.04 4.511628847e+05 4.511628847e+05 nan nan 2.914794236e+05 2.914794236e+05 nan nan 1.06 4.013748843e+05 4.013748843e+05 nan nan 2.586639050e+05 2.586639050e+05 nan nan 1.08 3.577144408e+05 3.577144408e+05 4.778308336e+05 4.778308336e+05 2.298910538e+05 2.298910538e+05 4.858871262e+05 4.858871262e+05 1.10 3.193404491e+05 3.193404491e+05 4.272077970e+05 4.272077970e+05 2.046040707e+05 2.046040707e+05 4.344823681e+05 4.344823681e+05 1.12 2.855014107e+05 2.855014107e+05 3.825660467e+05 3.825660467e+05 1.823199899e+05 1.823199899e+05 3.891642888e+05 3.891642888e+05 1.14 2.555916584e+05 2.555916584e+05 3.431045313e+05 3.431045313e+05 1.626332839e+05 1.626332839e+05 3.491215272e+05 3.491215272e+05 1.16 2.290988072e+05 2.290988072e+05 3.081528555e+05 3.081528555e+05 1.452067099e+05 1.452067099e+05 3.136594701e+05 3.136594701e+05 1.18 2.055838777e+05 2.055838777e+05 2.771325011e+05 2.771325011e+05 1.297508060e+05 1.297508060e+05 2.821943959e+05 2.821943959e+05 1.20 1.846762919e+05 1.846762919e+05 2.495517355e+05 2.495517355e+05 1.160184898e+05 1.160184898e+05 2.542253468e+05 2.542253468e+05 1.22 1.660495780e+05 1.660495780e+05 2.249668781e+05 2.249668781e+05 1.037862567e+05 1.037862567e+05 2.293092150e+05 2.293092150e+05 1.24 1.494238389e+05 1.494238389e+05 2.030075862e+05 2.030075862e+05 9.286753469e+04 9.286753469e+04 2.070592664e+05 2.070592664e+05 1.26 1.345616897e+05 1.345616897e+05 1.833647786e+05 1.833647786e+05 8.310695076e+04 8.310695076e+04 1.871502744e+05 1.871502744e+05 1.28 1.212462136e+05 1.212462136e+05 1.657660545e+05 1.657660545e+05 7.436871116e+04 7.436871116e+04 1.693049244e+05 1.693049244e+05 1.30 1.092965636e+05 1.092965636e+05 1.499801723e+05 1.499801723e+05 6.653680858e+04 6.653680858e+04 1.532844571e+05 1.532844571e+05 1.32 9.855698346e+04 9.855698346e+04 1.358055396e+05 1.358055396e+05 5.950979717e+04 5.950979717e+04 1.388796705e+05 1.388796705e+05 1.34 8.889251376e+04 8.889251376e+04 1.230448312e+05 1.230448312e+05 5.318741583e+04 5.318741583e+04 1.259055086e+05 1.259055086e+05 1.36 8.018736070e+04 8.018736070e+04 1.115302604e+05 1.115302604e+05 4.747961300e+04 4.747961300e+04 1.142010734e+05 1.142010734e+05 1.38 7.232991469e+04 7.232991469e+04 1.011268186e+05 1.011268186e+05 4.232010721e+04 4.232010721e+04 1.036204045e+05 1.036204045e+05 1.40 6.522462302e+04 6.522462302e+04 9.171678846e+04 9.171678846e+04 3.765501651e+04 3.765501651e+04 9.403922015e+04 9.403922015e+04 1.42 5.879203752e+04 5.879203752e+04 8.319067448e+04 8.319067448e+04 3.343037909e+04 3.343037909e+04 8.535171445e+04 8.535171445e+04 1.44 5.296374743e+04 5.296374743e+04 7.545798697e+04 7.545798697e+04 2.960083000e+04 2.960083000e+04 7.746619819e+04 7.746619819e+04 1.46 4.767724339e+04 4.767724339e+04 6.843323219e+04 6.843323219e+04 2.612357898e+04 2.612357898e+04 7.030058418e+04 7.030058418e+04 1.48 4.287971738e+04 4.287971738e+04 6.204535013e+04 6.204535013e+04 2.296297568e+04 2.296297568e+04 6.377743041e+04 6.377743041e+04 1.50 3.852387695e+04 3.852387695e+04 5.623199697e+04 5.623199697e+04 2.008745041e+04 2.008745041e+04 5.783167878e+04 5.783167878e+04 1.52 3.455971958e+04 3.455971958e+04 5.093002853e+04 5.093002853e+04 1.746545835e+04 1.746545835e+04 5.240505415e+04 5.240505415e+04 1.54 3.093996906e+04 3.093996906e+04 4.608208074e+04 4.608208074e+04 1.506840584e+04 1.506840584e+04 4.744666085e+04 4.744666085e+04 1.56 2.762365104e+04 2.762365104e+04 4.164436368e+04 4.164436368e+04 1.287451143e+04 1.287451143e+04 4.291103987e+04 4.291103987e+04 1.58 2.458510518e+04 2.458510518e+04 3.757809126e+04 3.757809126e+04 1.086450799e+04 1.086450799e+04 3.875835607e+04 3.875835607e+04 1.60 2.180118126e+04 2.180118126e+04 3.384979911e+04 3.384979911e+04 9.021804267e+03 9.021804267e+03 3.495289320e+04 3.495289320e+04 1.62 1.924489326e+04 1.924489326e+04 3.042638959e+04 3.042638959e+04 7.329974818e+03 7.329974818e+03 3.146338833e+04 3.146338833e+04 1.64 1.689172541e+04 1.689172541e+04 2.728159653e+04 2.728159653e+04 5.776049527e+03 5.776049527e+03 2.826284022e+04 2.826284022e+04 1.66 1.472261277e+04 1.472261277e+04 2.439089850e+04 2.439089850e+04 4.347954600e+03 4.347954600e+03 2.532515667e+04 2.532515667e+04 1.68 1.272115503e+04 1.272115503e+04 2.173229539e+04 2.173229539e+04 3.034889041e+03 3.034889041e+03 2.262177860e+04 2.262177860e+04 1.70 1.087274777e+04 1.087274777e+04 1.928616172e+04 1.928616172e+04 1.843135338e+03 1.843135338e+03 2.013147719e+04 2.013147719e+04 1.72 9.163599706e+03 9.163599706e+03 1.702923511e+04 1.702923511e+04 1.008934257e+03 1.008934257e+03 1.783664205e+04 1.783664205e+04 1.74 7.581763561e+03 7.581763561e+03 1.494607236e+04 1.494607236e+04 5.041106775e+02 5.041106775e+02 1.571877396e+04 1.571877396e+04 1.76 6.116639383e+03 6.116639383e+03 1.302663532e+04 1.302663532e+04 2.179512086e+02 2.179512086e+02 1.375907181e+04 1.375907181e+04 1.78 4.758742562e+03 4.758742562e+03 1.125811249e+04 1.125811249e+04 7.109953842e+01 7.109953842e+01 1.194427102e+04 1.194427102e+04 1.80 3.499538734e+03 3.499538734e+03 9.627382201e+03 9.627382201e+03 7.399116339e+00 7.399116339e+00 1.025622650e+04 1.025622650e+04 1.82 2.331375490e+03 2.331375490e+03 8.117187617e+03 8.117187617e+03 -1.203922453e+01 -1.203922453e+01 8.690794685e+03 8.690794685e+03 1.84 1.367459091e+03 1.367459091e+03 6.716960429e+03 6.716960429e+03 -1.345256565e+01 -1.345256565e+01 7.237715929e+03 7.237715929e+03 1.86 7.477238120e+02 7.477238120e+02 5.417798898e+03 5.417798898e+03 -1.236522234e+01 -1.236522234e+01 5.888819175e+03 5.888819175e+03 1.88 3.702645454e+02 3.702645454e+02 4.210593153e+03 4.210593153e+03 -1.141598242e+01 -1.141598242e+01 4.636146331e+03 4.636146331e+03 1.90 1.559000738e+02 1.559000738e+02 3.086296835e+03 3.086296835e+03 -1.015242704e+01 -1.015242704e+01 3.472536357e+03 3.472536357e+03 1.92 4.654084143e+01 4.654084143e+01 2.036885846e+03 2.036885846e+03 -9.434281250e+00 -9.434281250e+00 2.391455555e+03 2.391455555e+03 1.94 1.841770807e-01 1.841770807e-01 1.227798459e+03 1.227798459e+03 -8.808405295e+00 -8.808405295e+00 1.474790090e+03 1.474790090e+03 1.96 -1.295175876e+01 -1.295175876e+01 6.949561071e+02 6.949561071e+02 -8.263895741e+00 -8.263895741e+00 8.607213458e+02 8.607213458e+02 1.98 -1.338558957e+01 -1.338558957e+01 3.593603089e+02 3.593603089e+02 -7.788471425e+00 -7.788471425e+00 4.672697615e+02 4.672697615e+02 2.00 -1.247479954e+01 -1.247479954e+01 1.609338606e+02 1.609338606e+02 -7.369436508e+00 -7.369436508e+00 2.276519592e+02 2.276519592e+02 2.02 -1.168000662e+01 -1.168000662e+01 5.429431604e+01 5.429431604e+01 -7.006485672e+00 -7.006485672e+00 9.218407520e+01 9.218407520e+01 2.04 -1.098370888e+01 -1.098370888e+01 5.468491180e+00 5.468491180e+00 -6.699112564e+00 -6.699112564e+00 2.397587567e+01 2.397587567e+01 2.06 -1.037417384e+01 -1.037417384e+01 -1.066753963e+01 -1.066753963e+01 -6.439971924e+00 -6.439971924e+00 -3.950245121e+00 -3.950245121e+00 2.08 -9.843209509e+00 -9.843209509e+00 -1.238971312e+01 -1.238971312e+01 -6.222144734e+00 -6.222144734e+00 -1.065858122e+01 -1.065858122e+01 2.10 -9.381381925e+00 -9.381381925e+00 -1.159236714e+01 -1.159236714e+01 -6.038885665e+00 -6.038885665e+00 -1.050175744e+01 -1.050175744e+01 2.12 -8.979880636e+00 -8.979880636e+00 -1.088168615e+01 -1.088168615e+01 -5.884933197e+00 -5.884933197e+00 -9.929066714e+00 -9.929066714e+00 2.14 -7.762255026e+00 -7.762255026e+00 -1.025168370e+01 -1.025168370e+01 -5.756081280e+00 -5.756081280e+00 -9.426350933e+00 -9.426350933e+00 2.16 -7.468530987e+00 -7.468530987e+00 -9.694177380e+00 -9.694177380e+00 -5.647010139e+00 -5.647010139e+00 -8.986443032e+00 -8.986443032e+00 2.18 -7.220121532e+00 -7.220121532e+00 -9.200857824e+00 -9.200857824e+00 -5.552662510e+00 -5.552662510e+00 -8.602686441e+00 -8.602686441e+00 2.20 -7.014140608e+00 -7.014140608e+00 -8.764938002e+00 -8.764938002e+00 -5.468199643e+00 -5.468199643e+00 -7.978701330e+00 -7.978701330e+00 2.22 -6.845631743e+00 -6.845631743e+00 -8.382406524e+00 -8.382406524e+00 -5.391523829e+00 -5.391523829e+00 -7.695522079e+00 -7.695522079e+00 2.24 -6.709966307e+00 -6.709966307e+00 -8.051941300e+00 -8.051941300e+00 -5.324281722e+00 -5.324281722e+00 -7.451153706e+00 -7.451153706e+00 2.26 -6.602649733e+00 -6.602649733e+00 -7.766560323e+00 -7.766560323e+00 -5.267445953e+00 -5.267445953e+00 -7.239649325e+00 -7.239649325e+00 2.28 -6.518928624e+00 -6.518928624e+00 -7.527428183e+00 -7.527428183e+00 -5.218406948e+00 -5.218406948e+00 -7.055120159e+00 -7.055120159e+00 2.30 -6.454520159e+00 -6.454520159e+00 -7.333822911e+00 -7.333822911e+00 -5.174643152e+00 -5.174643152e+00 -6.901224809e+00 -6.901224809e+00 2.32 -6.405584885e+00 -6.405584885e+00 -7.180206143e+00 -7.180206143e+00 -5.134051723e+00 -5.134051723e+00 -6.777933903e+00 -6.777933903e+00 2.34 -6.368528227e+00 -6.368528227e+00 -7.061339942e+00 -7.061339942e+00 -5.094941014e+00 -5.094941014e+00 -6.681381904e+00 -6.681381904e+00 2.36 -6.339907119e+00 -6.339907119e+00 -6.971825909e+00 -6.971825909e+00 -5.056017051e+00 -5.056017051e+00 -6.607992907e+00 -6.607992907e+00 2.38 -6.316409883e+00 -6.316409883e+00 -6.904852643e+00 -6.904852643e+00 -5.016414280e+00 -5.016414280e+00 -6.554386495e+00 -6.554386495e+00 2.40 -6.294806495e+00 -6.294806495e+00 -6.857589647e+00 -6.857589647e+00 -4.975371368e+00 -4.975371368e+00 -6.517293717e+00 -6.517293717e+00 2.42 -6.273494656e+00 -6.273494656e+00 -6.827704544e+00 -6.827704544e+00 -4.933507602e+00 -4.933507602e+00 -6.494203409e+00 -6.494203409e+00 2.44 -6.253573305e+00 -6.253573305e+00 -6.812157223e+00 -6.812157223e+00 -4.890907358e+00 -4.890907358e+00 -6.482659460e+00 -6.482659460e+00 2.46 -6.233195600e+00 -6.233195600e+00 -6.808451061e+00 -6.808451061e+00 -4.847426636e+00 -4.847426636e+00 -6.480175377e+00 -6.480175377e+00 2.48 -6.210607125e+00 -6.210607125e+00 -6.895094799e+00 -6.895094799e+00 -4.843465538e+00 -4.843465538e+00 -6.485901664e+00 -6.485901664e+00 2.50 -6.184288738e+00 -6.184288738e+00 -5.959187850e+00 -5.959187850e+00 -4.323756101e+00 -4.323756101e+00 -6.497868074e+00 -6.497868074e+00 2.52 -6.152937005e+00 -6.152937005e+00 -5.985376445e+00 -5.985376445e+00 -4.281605041e+00 -4.281605041e+00 -6.513814345e+00 -6.513814345e+00 2.54 -6.115452781e+00 -6.115452781e+00 -6.011293199e+00 -6.011293199e+00 -4.236663891e+00 -4.236663891e+00 -6.531567017e+00 -6.531567017e+00 2.56 -6.072616166e+00 -6.072616166e+00 -6.038069967e+00 -6.038069967e+00 -4.189140400e+00 -4.189140400e+00 -6.549534063e+00 -6.549534063e+00 2.58 -6.027281362e+00 -6.027281362e+00 -6.065500970e+00 -6.065500970e+00 -4.139269154e+00 -4.139269154e+00 -6.569182611e+00 -6.569182611e+00 2.60 -5.979285998e+00 -5.979285998e+00 -6.092514182e+00 -6.092514182e+00 -4.087299675e+00 -4.087299675e+00 -6.589959253e+00 -6.589959253e+00 2.62 -5.929597760e+00 -5.929597760e+00 -6.118196039e+00 -6.118196039e+00 -4.033486790e+00 -4.033486790e+00 -6.611060735e+00 -6.611060735e+00 2.64 -5.878116489e+00 -5.878116489e+00 -6.141782846e+00 -6.141782846e+00 -3.978073798e+00 -3.978073798e+00 -6.631704602e+00 -6.631704602e+00 2.66 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