# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Huang-X-Liu-L-Duan-X-et-al--Hf-Nb-Ta-Ti-Zr # implementation = 2021--Huang-X--Hf-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = HfTiZr2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 1.939380901e+02 1.939380901e+02 1.00 1.862696214e+02 1.862696214e+02 1.02 1.788479228e+02 1.788479228e+02 1.04 1.716668354e+02 1.716668354e+02 1.06 1.647202694e+02 1.647202694e+02 1.08 1.580022095e+02 1.580022095e+02 1.10 1.515067183e+02 1.515067183e+02 1.12 1.452279411e+02 1.452279411e+02 1.14 1.391601086e+02 1.391601086e+02 1.16 1.332975405e+02 1.332975405e+02 1.18 1.276346477e+02 1.276346477e+02 1.20 1.221659348e+02 1.221659348e+02 1.22 1.168860020e+02 1.168860020e+02 1.24 1.117895465e+02 1.117895465e+02 1.26 1.068713644e+02 1.068713644e+02 1.28 1.021263511e+02 1.021263511e+02 1.30 9.754950263e+01 9.754950263e+01 1.32 9.313591592e+01 9.313591592e+01 1.34 8.888078934e+01 8.888078934e+01 1.36 8.477942285e+01 8.477942285e+01 1.38 8.082721796e+01 8.082721796e+01 1.40 7.701967758e+01 7.701967758e+01 1.42 7.335240569e+01 7.335240569e+01 1.44 6.982110685e+01 6.982110685e+01 1.46 6.642158560e+01 6.642158560e+01 1.48 6.314974578e+01 6.314974578e+01 1.50 6.000158962e+01 6.000158962e+01 1.52 5.697321689e+01 5.697321689e+01 1.54 5.406082383e+01 5.406082383e+01 1.56 5.126070205e+01 5.126070205e+01 1.58 4.856923741e+01 4.856923741e+01 1.60 4.598290870e+01 4.598290870e+01 1.62 4.349828642e+01 4.349828642e+01 1.64 4.111203138e+01 4.111203138e+01 1.66 3.882089333e+01 3.882089333e+01 1.68 3.662170951e+01 3.662170951e+01 1.70 3.451140320e+01 3.451140320e+01 1.72 3.248698200e+01 3.248698200e+01 1.74 3.054553652e+01 3.054553652e+01 1.76 2.868423890e+01 2.868423890e+01 1.78 2.690034127e+01 2.690034127e+01 1.80 2.519117415e+01 2.519117415e+01 1.82 2.355414486e+01 2.355414486e+01 1.84 2.198673598e+01 2.198673598e+01 1.86 2.048650374e+01 2.048650374e+01 1.88 1.905107639e+01 1.905107639e+01 1.90 1.767815271e+01 1.767815271e+01 1.92 1.636550036e+01 1.636550036e+01 1.94 1.511095431e+01 1.511095431e+01 1.96 1.391241533e+01 1.391241533e+01 1.98 1.276784823e+01 1.276784823e+01 2.00 1.167528053e+01 1.167528053e+01 2.02 1.063280094e+01 1.063280094e+01 2.04 9.638557871e+00 9.638557871e+00 2.06 8.690757976e+00 8.690757976e+00 2.08 7.787664645e+00 7.787664645e+00 2.10 6.927596568e+00 6.927596568e+00 2.12 6.108926308e+00 6.108926308e+00 2.14 5.330078891e+00 5.330078891e+00 2.16 4.589530420e+00 4.589530420e+00 2.18 3.885806710e+00 3.885806710e+00 2.20 3.217481952e+00 3.217481952e+00 2.22 2.583177392e+00 2.583177392e+00 2.24 1.981560042e+00 1.981560042e+00 2.26 1.411341405e+00 1.411341405e+00 2.28 8.712762368e-01 8.712762368e-01 2.30 3.601613236e-01 3.601613236e-01 2.32 -1.231657165e-01 -1.231657165e-01 2.34 -5.798276014e-01 -5.798276014e-01 2.36 -1.010908532e+00 -1.010908532e+00 2.38 -1.417455317e+00 -1.417455317e+00 2.40 -1.800476592e+00 -1.800476592e+00 2.42 -2.160938733e+00 -2.160938733e+00 2.44 -2.499773460e+00 -2.499773460e+00 2.46 -2.817880801e+00 -2.817880801e+00 2.48 -3.116129959e+00 -3.116129959e+00 2.50 -3.395360160e+00 -3.395360160e+00 2.52 -3.656381492e+00 -3.656381492e+00 2.54 -3.899977404e+00 -3.899977404e+00 2.56 -4.126927729e+00 -4.126927729e+00 2.58 -4.337999863e+00 -4.337999863e+00 2.60 -4.533929976e+00 -4.533929976e+00 2.62 -4.715423767e+00 -4.715423767e+00 2.64 -4.883157690e+00 -4.883157690e+00 2.66 -5.037780124e+00 -5.037780124e+00 2.68 -5.179912493e+00 -5.179912493e+00 2.70 -5.310150351e+00 -5.310150351e+00 2.72 -5.429064414e+00 -5.429064414e+00 2.74 -5.537201556e+00 -5.537201556e+00 2.76 -5.635085468e+00 -5.635085468e+00 2.78 -5.723213370e+00 -5.723213370e+00 2.80 -5.802058475e+00 -5.802058475e+00 2.82 -5.872074665e+00 -5.872074665e+00 2.84 -5.933697323e+00 -5.933697323e+00 2.86 -5.987344038e+00 -5.987344038e+00 2.88 -6.033415283e+00 -6.033415283e+00 2.90 -6.072295062e+00 -6.072295062e+00 2.92 -6.104351539e+00 -6.104351539e+00 2.94 -6.129937639e+00 -6.129937639e+00 2.96 -6.149391634e+00 -6.149391634e+00 2.98 -6.163038041e+00 -6.163038041e+00 3.00 -6.171198859e+00 -6.171198859e+00 3.02 -6.174205952e+00 -6.174205952e+00 3.04 -6.172505699e+00 -6.172505699e+00 3.06 -6.166442173e+00 -6.166442173e+00 3.08 -6.155719737e+00 -6.155719737e+00 3.10 -6.140949978e+00 -6.140949978e+00 3.12 -6.122369387e+00 -6.122369387e+00 3.14 -6.100196939e+00 -6.100196939e+00 3.16 -6.074642290e+00 -6.074642290e+00 3.18 -6.045906138e+00 -6.045906138e+00 3.20 -6.014180568e+00 -6.014180568e+00 3.22 -5.979649391e+00 -5.979649391e+00 3.24 -5.942488467e+00 -5.942488467e+00 3.26 -5.902866010e+00 -5.902866010e+00 3.28 -5.860942890e+00 -5.860942890e+00 3.30 -5.816872921e+00 -5.816872921e+00 3.32 -5.770803131e+00 -5.770803131e+00 3.34 -5.722874034e+00 -5.722874034e+00 3.36 -5.673219878e+00 -5.673219878e+00 3.38 -5.621968897e+00 -5.621968897e+00 3.40 -5.569243542e+00 -5.569243542e+00 3.42 -5.515160711e+00 -5.515160711e+00 3.44 -5.459831966e+00 -5.459831966e+00 3.46 -5.403363743e+00 -5.403363743e+00 3.48 -5.345857554e+00 -5.345857554e+00 3.50 -5.287410181e+00 -5.287410181e+00 3.52 -5.228113867e+00 -5.228113867e+00 3.54 -5.168056489e+00 -5.168056489e+00 3.56 -5.107321736e+00 -5.107321736e+00 3.58 -5.045989274e+00 -5.045989274e+00 3.60 -4.984134907e+00 -4.984134907e+00 3.62 -4.921830731e+00 -4.921830731e+00 3.64 -4.859145281e+00 -4.859145281e+00 3.66 -4.796143675e+00 -4.796143675e+00 3.68 -4.732887751e+00 -4.732887751e+00 3.70 -4.669436200e+00 -4.669436200e+00 3.72 -4.605844691e+00 -4.605844691e+00 3.74 -4.542165995e+00 -4.542165995e+00 3.76 -4.478450103e+00 -4.478450103e+00 3.78 -4.414744339e+00 -4.414744339e+00 3.80 -4.351093468e+00 -4.351093468e+00 3.82 -4.287539802e+00 -4.287539802e+00 3.84 -4.224123299e+00 -4.224123299e+00 3.86 -4.160881665e+00 -4.160881665e+00 3.88 -4.097850440e+00 -4.097850440e+00 3.90 -4.035063096e+00 -4.035063096e+00 3.92 -3.972551117e+00 -3.972551117e+00 3.94 -3.910344086e+00 -3.910344086e+00 3.96 -3.848469764e+00 -3.848469764e+00 3.98 -3.786954167e+00 -3.786954167e+00 4.00 -3.725821640e+00 -3.725821640e+00 4.02 -3.665094929e+00 -3.665094929e+00 4.04 -3.604795251e+00 -3.604795251e+00 4.06 -3.544942357e+00 -3.544942357e+00 4.08 -3.485554596e+00 -3.485554596e+00 4.10 -3.426648982e+00 -3.426648982e+00 4.12 -3.368241244e+00 -3.368241244e+00 4.14 -3.310345889e+00 -3.310345889e+00 4.16 -3.252976254e+00 -3.252976254e+00 4.18 -3.196144561e+00 -3.196144561e+00 4.20 -3.139861964e+00 -3.139861964e+00 4.22 -3.084138600e+00 -3.084138600e+00 4.24 -3.028983635e+00 -3.028983635e+00 4.26 -2.974145574e+00 -2.974145574e+00 4.28 -2.914347183e+00 -2.914347183e+00 4.30 -2.829486852e+00 -2.829486852e+00 4.32 -2.682943940e+00 -2.682943940e+00 4.34 -2.598339132e+00 -2.598339132e+00 4.36 -2.553599122e+00 -2.553599122e+00 4.38 -2.509271931e+00 -2.509271931e+00 4.40 -2.465361871e+00 -2.465361871e+00 4.42 -2.421872725e+00 -2.421872725e+00 4.44 -2.378807768e+00 -2.378807768e+00 4.46 -2.336169784e+00 -2.336169784e+00 4.48 -2.293961096e+00 -2.293961096e+00 4.50 -2.252183579e+00 -2.252183579e+00 4.52 -2.210838688e+00 -2.210838688e+00 4.54 -2.169927470e+00 -2.169927470e+00 4.56 -2.129450589e+00 -2.129450589e+00 4.58 -2.089408345e+00 -2.089408345e+00 4.60 -2.049800686e+00 -2.049800686e+00 4.62 -2.010627232e+00 -2.010627232e+00 4.64 -1.971887291e+00 -1.971887291e+00 4.66 -1.933579873e+00 -1.933579873e+00 4.68 -1.895703709e+00 -1.895703709e+00 4.70 -1.858257269e+00 -1.858257269e+00 4.72 -1.821238771e+00 -1.821238771e+00 4.74 -1.784646206e+00 -1.784646206e+00 4.76 -1.748477344e+00 -1.748477344e+00 4.78 -1.712729755e+00 -1.712729755e+00 4.80 -1.677400822e+00 -1.677400822e+00 4.82 -1.642487753e+00 -1.642487753e+00 4.84 -1.607987600e+00 -1.607987600e+00 4.86 -1.573897270e+00 -1.573897270e+00 4.88 -1.540213539e+00 -1.540213539e+00 4.90 -1.506933067e+00 -1.506933067e+00 4.92 -1.471492868e+00 -1.471492868e+00 4.94 -1.401306855e+00 -1.401306855e+00 4.96 -1.204436581e+00 -1.204436581e+00 4.98 -7.143972417e-01 -7.143972417e-01 5.00 -1.143016462e-21 -1.145625555e-21 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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