# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = CoTi # 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 2024-03-01 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 1.705814074e+01 1.705814074e+01 nan nan 0.82 nan nan nan nan 1.633487730e+01 1.633487730e+01 nan nan 0.84 nan nan nan nan 1.473833196e+01 1.473833196e+01 nan nan 0.86 nan nan nan nan 1.221333902e+01 1.221333902e+01 nan nan 0.88 nan nan nan nan 9.652661446e+00 9.652661446e+00 nan nan 0.90 1.891213731e+01 1.891213731e+01 nan nan 6.751163344e+00 6.751163344e+00 nan nan 0.92 1.380540459e+01 1.380540459e+01 nan nan 3.573726866e+00 3.573726866e+00 nan nan 0.94 9.203265605e+00 9.203265605e+00 nan nan 1.205154686e+00 1.205154686e+00 nan nan 0.96 4.905765054e+00 4.905765054e+00 nan nan -1.952829588e-01 -1.952829588e-01 nan nan 0.98 1.389804987e+00 1.389804987e+00 nan nan -1.024421126e+00 -1.024421126e+00 nan nan 1.00 -1.134542787e+00 -1.134542787e+00 nan nan -1.033186005e+00 -1.033186005e+00 nan nan 1.02 -3.534662025e+00 -3.534662025e+00 6.339684914e+00 6.339684914e+00 -2.039274611e-01 -2.039274611e-01 1.196994050e+01 1.196994050e+01 1.04 -6.993028885e+00 -6.993028885e+00 2.194380537e+00 2.194380537e+00 8.331680846e-01 8.331680846e-01 1.034868931e+01 1.034868931e+01 1.06 -1.086385114e+01 -1.086385114e+01 -1.695603393e+00 -1.695603394e+00 1.736818565e+00 1.736818565e+00 9.188895812e+00 9.188895812e+00 1.08 -1.382455175e+01 -1.382455175e+01 -5.336877193e+00 -5.336877193e+00 2.458357199e+00 2.458357199e+00 7.933702371e+00 7.933702371e+00 1.10 -1.549141118e+01 -1.549141118e+01 -8.727986432e+00 -8.727986432e+00 2.828803981e+00 2.828803981e+00 5.871260875e+00 5.871260875e+00 1.12 -1.598968660e+01 -1.598968660e+01 -1.162317354e+01 -1.162317354e+01 2.898488041e+00 2.898488041e+00 2.784273424e+00 2.784273424e+00 1.14 -1.521765309e+01 -1.521765309e+01 -1.335704262e+01 -1.335704262e+01 2.869183168e+00 2.869183168e+00 -1.012018322e+00 -1.012018322e+00 1.16 -1.302624155e+01 -1.302624155e+01 -1.365626792e+01 -1.365626792e+01 2.646470968e+00 2.646470968e+00 -4.957898691e+00 -4.957898691e+00 1.18 -1.008853791e+01 -1.008853791e+01 -1.292417860e+01 -1.292417860e+01 2.095483132e+00 2.095483132e+00 -8.567915392e+00 -8.567915392e+00 1.20 -7.187188944e+00 -7.187188944e+00 -1.164062132e+01 -1.164062132e+01 1.329171446e+00 1.329171446e+00 -1.173189009e+01 -1.173189009e+01 1.22 -4.539994041e+00 -4.539994041e+00 -1.043939246e+01 -1.043939246e+01 2.849640393e-01 2.849640393e-01 -1.467591024e+01 -1.467591024e+01 1.24 -2.114010542e+00 -2.114010542e+00 -9.819628880e+00 -9.819628880e+00 -1.070635952e+00 -1.070635952e+00 -1.757663270e+01 -1.757663270e+01 1.26 -9.087178932e-02 -9.087178932e-02 -9.583742488e+00 -9.583742488e+00 -2.372702797e+00 -2.372702797e+00 -2.020667971e+01 -2.020667971e+01 1.28 1.403215150e+00 1.403215150e+00 -9.022493030e+00 -9.022493030e+00 -3.129307373e+00 -3.129307373e+00 -2.236927624e+01 -2.236927624e+01 1.30 2.311974844e+00 2.311974844e+00 -8.036145683e+00 -8.036145683e+00 -3.412154522e+00 -3.412154522e+00 -2.405867719e+01 -2.405867719e+01 1.32 2.363947430e+00 2.363947430e+00 -7.169749308e+00 -7.169749308e+00 -3.707651382e+00 -3.707651382e+00 -2.526214310e+01 -2.526214310e+01 1.34 1.257758634e+00 1.257758634e+00 -6.865393776e+00 -6.865393776e+00 -4.299836762e+00 -4.299836762e+00 -2.589408855e+01 -2.589408855e+01 1.36 -8.583644096e-01 -8.583644096e-01 -7.112259993e+00 -7.112259993e+00 -5.093833315e+00 -5.093833315e+00 -2.588422012e+01 -2.588422012e+01 1.38 -3.506477643e+00 -3.506477643e+00 -7.717637763e+00 -7.717637763e+00 -5.942621039e+00 -5.942621039e+00 -2.519090643e+01 -2.519090643e+01 1.40 -6.342917209e+00 -6.342917209e+00 -8.557348401e+00 -8.557348401e+00 -6.842695895e+00 -6.842695895e+00 -2.384066174e+01 -2.384066174e+01 1.42 -9.143856609e+00 -9.143856609e+00 -9.660692701e+00 -9.660692701e+00 -7.901148755e+00 -7.901148755e+00 -2.202713334e+01 -2.202713334e+01 1.44 -1.162759931e+01 -1.162759931e+01 -1.115556903e+01 -1.115556903e+01 -9.208375257e+00 -9.208375257e+00 -2.008563581e+01 -2.008563581e+01 1.46 -1.350489299e+01 -1.350489299e+01 -1.307072956e+01 -1.307072956e+01 -1.069564330e+01 -1.069564330e+01 -1.836210709e+01 -1.836210709e+01 1.48 -1.470405443e+01 -1.470405443e+01 -1.525127704e+01 -1.525127704e+01 -1.215078593e+01 -1.215078593e+01 -1.706459633e+01 -1.706459633e+01 1.50 -1.544859732e+01 -1.544859732e+01 -1.743140457e+01 -1.743140457e+01 -1.333353052e+01 -1.333353052e+01 -1.616094060e+01 -1.616094060e+01 1.52 -1.604113419e+01 -1.604113419e+01 -1.941486017e+01 -1.941486017e+01 -1.412439238e+01 -1.412439238e+01 -1.545999237e+01 -1.545999237e+01 1.54 -1.660716756e+01 -1.660716756e+01 -2.113015977e+01 -2.113015977e+01 -1.457904410e+01 -1.457904410e+01 -1.479574779e+01 -1.479574779e+01 1.56 -1.706231897e+01 -1.706231897e+01 -2.257904278e+01 -2.257904278e+01 -1.483098960e+01 -1.483098960e+01 -1.412758799e+01 -1.412758799e+01 1.58 -1.729790690e+01 -1.729790690e+01 -2.379036699e+01 -2.379036699e+01 -1.499394841e+01 -1.499394841e+01 -1.353787774e+01 -1.353787774e+01 1.60 -1.734173001e+01 -1.734173001e+01 -2.485000595e+01 -2.485000595e+01 -1.513785674e+01 -1.513785674e+01 -1.311576159e+01 -1.311576159e+01 1.62 -1.731928312e+01 -1.731928312e+01 -2.581124729e+01 -2.581124729e+01 -1.516572507e+01 -1.516572507e+01 -1.286945257e+01 -1.286945257e+01 1.64 -1.736798549e+01 -1.736798549e+01 -2.656046113e+01 -2.656046113e+01 -1.484525613e+01 -1.484525613e+01 -1.276175475e+01 -1.276175475e+01 1.66 -1.753087572e+01 -1.753087572e+01 -2.685992370e+01 -2.685992370e+01 -1.408185472e+01 -1.408185472e+01 -1.272604872e+01 -1.272604872e+01 1.68 -1.771044373e+01 -1.771044373e+01 -2.651866502e+01 -2.651866502e+01 -1.284355076e+01 -1.284355076e+01 -1.267822241e+01 -1.267822241e+01 1.70 -1.773315422e+01 -1.773315422e+01 -2.552823003e+01 -2.552823003e+01 -1.119421728e+01 -1.119421728e+01 -1.254570806e+01 -1.254570806e+01 1.72 -1.744126259e+01 -1.744126259e+01 -2.398760202e+01 -2.398760202e+01 -9.234948061e+00 -9.234948061e+00 -1.231207032e+01 -1.231207032e+01 1.74 -1.675725173e+01 -1.675725173e+01 -2.200091038e+01 -2.200091038e+01 -7.074410371e+00 -7.074410371e+00 -1.202947330e+01 -1.202947330e+01 1.76 -1.572666274e+01 -1.572666274e+01 -1.970903613e+01 -1.970903613e+01 -5.203554997e+00 -5.203554997e+00 -1.176084188e+01 -1.176084188e+01 1.78 -1.450826703e+01 -1.450826703e+01 -1.728530822e+01 -1.728530822e+01 -3.808723678e+00 -3.808723678e+00 -1.153448116e+01 -1.153448116e+01 1.80 -1.327544725e+01 -1.327544725e+01 -1.491232890e+01 -1.491232890e+01 -2.841363577e+00 -2.841363577e+00 -1.134053267e+01 -1.134053267e+01 1.82 -1.216064956e+01 -1.216064956e+01 -1.275501131e+01 -1.275501131e+01 -2.219214649e+00 -2.219214649e+00 -1.115669975e+01 -1.115669975e+01 1.84 -1.121061636e+01 -1.121061636e+01 -1.090940716e+01 -1.090940716e+01 -1.841837487e+00 -1.841837487e+00 -1.094721868e+01 -1.094721868e+01 1.86 -1.033587668e+01 -1.033587668e+01 -9.372398246e+00 -9.372398246e+00 -1.617311089e+00 -1.617311089e+00 -1.067111669e+01 -1.067111669e+01 1.88 -9.429810468e+00 -9.429810468e+00 -8.057776926e+00 -8.057776926e+00 -1.478722894e+00 -1.478722894e+00 -1.029271095e+01 -1.029271095e+01 1.90 -8.442938653e+00 -8.442938653e+00 -6.860779890e+00 -6.860779890e+00 -1.386239753e+00 -1.386239753e+00 -9.782926996e+00 -9.782926996e+00 1.92 -7.355552330e+00 -7.355552330e+00 -5.704042399e+00 -5.704042399e+00 -1.318475941e+00 -1.318475941e+00 -9.142905972e+00 -9.142905972e+00 1.94 -6.171240299e+00 -6.171240299e+00 -4.563094071e+00 -4.563094071e+00 -1.296276429e+00 -1.296276429e+00 -8.411856220e+00 -8.411856220e+00 1.96 -4.946984881e+00 -4.946984881e+00 -3.458212352e+00 -3.458212352e+00 -1.353506583e+00 -1.353506583e+00 -7.643509432e+00 -7.643509432e+00 1.98 -3.965113776e+00 -3.965113776e+00 -2.412683638e+00 -2.412683638e+00 -1.467343412e+00 -1.467343412e+00 -6.873747073e+00 -6.873747073e+00 2.00 -3.256652206e+00 -3.256652206e+00 -1.454438757e+00 -1.454438757e+00 -1.602839917e+00 -1.602839917e+00 -6.113225205e+00 -6.113225205e+00 2.02 -2.793565823e+00 -2.793565823e+00 -6.065959646e-01 -6.065959646e-01 -1.730761744e+00 -1.730761744e+00 -5.356220978e+00 -5.356220978e+00 2.04 -2.540119687e+00 -2.540119687e+00 1.371219492e-01 1.371219492e-01 -1.840348754e+00 -1.840348754e+00 -4.599754391e+00 -4.599754391e+00 2.06 -2.453821498e+00 -2.453821498e+00 8.162357532e-01 8.162357532e-01 -1.931893765e+00 -1.931893765e+00 -3.856890362e+00 -3.856890362e+00 2.08 -2.490038955e+00 -2.490038955e+00 1.238163280e+00 1.238163280e+00 -2.006675305e+00 -2.006675305e+00 -3.162427654e+00 -3.162427654e+00 2.10 -2.608288264e+00 -2.608288264e+00 1.394939905e+00 1.394939905e+00 -2.067307540e+00 -2.067307540e+00 -2.523081359e+00 -2.523081359e+00 2.12 -2.772937166e+00 -2.772937166e+00 1.357066222e+00 1.357066222e+00 -2.116927006e+00 -2.116927006e+00 -1.934398290e+00 -1.934398290e+00 2.14 -2.953073842e+00 -2.953073842e+00 1.155960899e+00 1.155960899e+00 -2.158752266e+00 -2.158752266e+00 -1.592945213e+00 -1.592945213e+00 2.16 -3.120338566e+00 -3.120338566e+00 8.126212265e-01 8.126212265e-01 -2.195512289e+00 -2.195512289e+00 -1.466294379e+00 -1.466294379e+00 2.18 -3.251523937e+00 -3.251523937e+00 3.553259159e-01 3.553259159e-01 -2.228900050e+00 -2.228900050e+00 -1.479012370e+00 -1.479012370e+00 2.20 -3.337274253e+00 -3.337274253e+00 -1.728301156e-01 -1.728301156e-01 -2.259307291e+00 -2.259307291e+00 -1.580114251e+00 -1.580114251e+00 2.22 -3.392877810e+00 -3.392877810e+00 -7.251343493e-01 -7.251343493e-01 -2.286950330e+00 -2.286950330e+00 -1.738544479e+00 -1.738544479e+00 2.24 -3.446496667e+00 -3.446496667e+00 -1.264384542e+00 -1.264384542e+00 -2.313294487e+00 -2.313294487e+00 -1.935433750e+00 -1.935433750e+00 2.26 -3.511265770e+00 -3.511265770e+00 -1.765419101e+00 -1.765419101e+00 -2.340068391e+00 -2.340068391e+00 -2.154394421e+00 -2.154394421e+00 2.28 -3.582071503e+00 -3.582071503e+00 -2.215793896e+00 -2.215793896e+00 -2.368996433e+00 -2.368996433e+00 -2.380531289e+00 -2.380531289e+00 2.30 -3.649043366e+00 -3.649043366e+00 -2.610770204e+00 -2.610770204e+00 -2.400941751e+00 -2.400941751e+00 -2.601250558e+00 -2.601250558e+00 2.32 -3.699225662e+00 -3.699225662e+00 -2.949202143e+00 -2.949202143e+00 -2.436472216e+00 -2.436472216e+00 -2.805704700e+00 -2.805704700e+00 2.34 -3.724518301e+00 -3.724518301e+00 -3.230886948e+00 -3.230886948e+00 -2.475973455e+00 -2.475973455e+00 -2.985474641e+00 -2.985474641e+00 2.36 -3.726954887e+00 -3.726954887e+00 -3.457732677e+00 -3.457732677e+00 -2.518922072e+00 -2.518922072e+00 -3.134773821e+00 -3.134773821e+00 2.38 -3.710783992e+00 -3.710783992e+00 -3.636812555e+00 -3.636812555e+00 -2.563683564e+00 -2.563683564e+00 -3.250848805e+00 -3.250848805e+00 2.40 -3.681233419e+00 -3.681233419e+00 -3.779133495e+00 -3.779133495e+00 -2.608557748e+00 -2.608557748e+00 -3.338507662e+00 -3.338507662e+00 2.42 -3.643756400e+00 -3.643756400e+00 -3.894556659e+00 -3.894556659e+00 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