# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Oliveira-D-S-Cotta-M-A--Ga-As-Au # implementation = 2021--Oliveira-D-S--Ga-As-Au--LAMMPS--ipr1 # composition = As2AuGa # 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 2025-07-01 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 3.367839612e+02 3.367839612e+02 1.06 3.129451172e+02 3.129451172e+02 1.08 2.908194585e+02 2.908194585e+02 1.10 2.705679252e+02 2.705679252e+02 1.12 2.517125917e+02 2.517125917e+02 1.14 2.342533018e+02 2.342533018e+02 1.16 2.181925000e+02 2.181925000e+02 1.18 2.029579005e+02 2.029579005e+02 1.20 1.887694287e+02 1.887694588e+02 1.22 1.754811128e+02 1.754811128e+02 1.24 1.629711173e+02 1.629711173e+02 1.26 1.512044182e+02 1.512044182e+02 1.28 1.403653521e+02 1.403653521e+02 1.30 1.300877558e+02 1.300877558e+02 1.32 1.204590012e+02 1.204590012e+02 1.34 1.114198911e+02 1.114198911e+02 1.36 1.031789145e+02 1.031789145e+02 1.38 9.514211236e+01 9.514211236e+01 1.40 8.762828484e+01 8.762828484e+01 1.42 8.046263430e+01 8.046263430e+01 1.44 7.370100018e+01 7.370100018e+01 1.46 6.754581103e+01 6.754581103e+01 1.48 6.154881566e+01 6.154881566e+01 1.50 5.591993399e+01 5.591993407e+01 1.52 5.063258594e+01 5.063258594e+01 1.54 4.566640248e+01 4.566640248e+01 1.56 4.101244453e+01 4.101244453e+01 1.58 3.669252720e+01 3.669252720e+01 1.60 3.271186307e+01 3.271186307e+01 1.62 2.891775528e+01 2.891775528e+01 1.64 2.539035204e+01 2.539035204e+01 1.66 2.216012891e+01 2.216012891e+01 1.68 1.913827399e+01 1.913827399e+01 1.70 1.635088518e+01 1.635088518e+01 1.72 1.378282686e+01 1.378282686e+01 1.74 1.146621545e+01 1.146621545e+01 1.76 9.478059637e+00 9.478059637e+00 1.78 7.495289767e+00 7.495289767e+00 1.80 5.693583366e+00 5.693583366e+00 1.82 4.062100688e+00 4.062100688e+00 1.84 2.609705831e+00 2.609705831e+00 1.86 1.287733004e+00 1.287733004e+00 1.88 1.069052692e-01 1.069052692e-01 1.90 -9.444631200e-01 -9.444631200e-01 1.92 -1.878297520e+00 -1.878297520e+00 1.94 -2.706105768e+00 -2.706105768e+00 1.96 -3.436384497e+00 -3.436384497e+00 1.98 -4.076570701e+00 -4.076570701e+00 2.00 -4.558624766e+00 -4.558621870e+00 2.02 -4.996414033e+00 -4.996414033e+00 2.04 -5.408403585e+00 -5.408403585e+00 2.06 -5.755425364e+00 -5.755425364e+00 2.08 -6.043117080e+00 -6.043117080e+00 2.10 -6.276585586e+00 -6.276585586e+00 2.12 -6.460916709e+00 -6.460916709e+00 2.14 -6.559209372e+00 -6.559209372e+00 2.16 -6.653294590e+00 -6.653294590e+00 2.18 -6.707955544e+00 -6.707955544e+00 2.20 -6.729355529e+00 -6.729355529e+00 2.22 -6.724060265e+00 -6.724060265e+00 2.24 -6.698100724e+00 -6.698100724e+00 2.26 -6.654989821e+00 -6.654989821e+00 2.28 -6.597439512e+00 -6.597439512e+00 2.30 -6.528199945e+00 -6.528199945e+00 2.32 -6.449536971e+00 -6.449536971e+00 2.34 -6.324425386e+00 -6.324425386e+00 2.36 -6.229150921e+00 -6.229150921e+00 2.38 -6.126833232e+00 -6.126833232e+00 2.40 -5.926208728e+00 -5.926208728e+00 2.42 -5.809205557e+00 -5.809205557e+00 2.44 -5.685102708e+00 -5.685102708e+00 2.46 -5.554981035e+00 -5.554981035e+00 2.48 -5.419953067e+00 -5.419953067e+00 2.50 -5.281234832e+00 -5.281234832e+00 2.52 -5.140240327e+00 -5.140240327e+00 2.54 -4.998405877e+00 -4.998405877e+00 2.56 -4.857167811e+00 -4.857167811e+00 2.58 -4.717962452e+00 -4.717962452e+00 2.60 -4.572181301e+00 -4.572181301e+00 2.62 -4.440427982e+00 -4.440427982e+00 2.64 -4.313383013e+00 -4.313383013e+00 2.66 -4.191806405e+00 -4.191806405e+00 2.68 -4.075880288e+00 -4.075880288e+00 2.70 -3.965596717e+00 -3.965596717e+00 2.72 -3.860769308e+00 -3.860769308e+00 2.74 -3.760908719e+00 -3.760908719e+00 2.76 -3.665495308e+00 -3.665495308e+00 2.78 -3.574009435e+00 -3.574009435e+00 2.80 -3.485938957e+00 -3.485938957e+00 2.82 -3.427222163e+00 -3.427222163e+00 2.84 -3.409480985e+00 -3.409480985e+00 2.86 -3.385065613e+00 -3.385065613e+00 2.88 -3.362960740e+00 -3.362960740e+00 2.90 -3.349096846e+00 -3.349096846e+00 2.92 -3.353790862e+00 -3.353790862e+00 2.94 -3.352471626e+00 -3.352471626e+00 2.96 -3.345073111e+00 -3.345073111e+00 2.98 -3.332345178e+00 -3.332345178e+00 3.00 -3.308679270e+00 -3.308679266e+00 3.02 -3.281846605e+00 -3.281846605e+00 3.04 -3.256212917e+00 -3.256212917e+00 3.06 -3.226752614e+00 -3.226752614e+00 3.08 -3.195118689e+00 -3.195118689e+00 3.10 -3.163215505e+00 -3.163215505e+00 3.12 -3.132680521e+00 -3.132680521e+00 3.14 -3.010011770e+00 -3.010011770e+00 3.16 -2.975491677e+00 -2.975491677e+00 3.18 -2.935387385e+00 -2.935387385e+00 3.20 -2.888903742e+00 -2.888903742e+00 3.22 -2.837609652e+00 -2.837609652e+00 3.24 -2.784843530e+00 -2.784843530e+00 3.26 -2.733268117e+00 -2.733268117e+00 3.28 -2.684684544e+00 -2.684684544e+00 3.30 -2.639458423e+00 -2.639458423e+00 3.32 -2.597258578e+00 -2.597258578e+00 3.34 -2.557649656e+00 -2.557649656e+00 3.36 -2.520140569e+00 -2.520140569e+00 3.38 -2.484217200e+00 -2.484217200e+00 3.40 -2.449358509e+00 -2.449358509e+00 3.42 -2.415011864e+00 -2.415011864e+00 3.44 -2.380689423e+00 -2.380689423e+00 3.46 -2.346253721e+00 -2.346253721e+00 3.48 -2.311661797e+00 -2.311661797e+00 3.50 -2.276949679e+00 -2.276949679e+00 3.52 -2.242369085e+00 -2.242369085e+00 3.54 -2.208227536e+00 -2.208227536e+00 3.56 -2.174801456e+00 -2.174801456e+00 3.58 -2.142334390e+00 -2.142334390e+00 3.60 -2.111002354e+00 -2.111002354e+00 3.62 -2.080533615e+00 -2.080533615e+00 3.64 -2.050537100e+00 -2.050537100e+00 3.66 -2.020798961e+00 -2.020798961e+00 3.68 -1.957697226e+00 -1.957697226e+00 3.70 -1.927607123e+00 -1.927607123e+00 3.72 -1.897456341e+00 -1.897456341e+00 3.74 -1.867442137e+00 -1.867442137e+00 3.76 -1.837781733e+00 -1.837781733e+00 3.78 -1.808743209e+00 -1.808743209e+00 3.80 -1.780607205e+00 -1.780607205e+00 3.82 -1.753646075e+00 -1.753646075e+00 3.84 -1.728116844e+00 -1.728116844e+00 3.86 -1.704255546e+00 -1.704255546e+00 3.88 -1.682272789e+00 -1.682272789e+00 3.90 -1.662350468e+00 -1.662350468e+00 3.92 -1.644628563e+00 -1.644628563e+00 3.94 -1.629060527e+00 -1.629060527e+00 3.96 -1.615399565e+00 -1.615399565e+00 3.98 -1.603401002e+00 -1.603401002e+00 4.00 -1.592826408e+00 -1.592826408e+00 4.02 -1.583431622e+00 -1.583431622e+00 4.04 -1.574956858e+00 -1.574956858e+00 4.06 -1.567118280e+00 -1.567118280e+00 4.08 -1.559600455e+00 -1.559600455e+00 4.10 -1.552049167e+00 -1.552049167e+00 4.12 -1.544069507e+00 -1.544069507e+00 4.14 -1.535270505e+00 -1.535270505e+00 4.16 -1.525284730e+00 -1.525284730e+00 4.18 -1.513768346e+00 -1.513768346e+00 4.20 -1.500410592e+00 -1.500410592e+00 4.22 -1.484942594e+00 -1.484942594e+00 4.24 -1.467145270e+00 -1.467145270e+00 4.26 -1.446856234e+00 -1.446856234e+00 4.28 -1.423975557e+00 -1.423975557e+00 4.30 -1.398470302e+00 -1.398470302e+00 4.32 -1.370377753e+00 -1.370377753e+00 4.34 -1.339832097e+00 -1.339832097e+00 4.36 -1.307134157e+00 -1.307134157e+00 4.38 -1.272693426e+00 -1.272693426e+00 4.40 -1.237007810e+00 -1.237007810e+00 4.42 -1.200658665e+00 -1.200658665e+00 4.44 -1.164303197e+00 -1.164303197e+00 4.46 -1.128664155e+00 -1.128664155e+00 4.48 -1.094491792e+00 -1.094491792e+00 4.50 -1.062194790e+00 -1.062194790e+00 4.52 -1.031854091e+00 -1.031854091e+00 4.54 -1.003465654e+00 -1.003465654e+00 4.56 -9.769525556e-01 -9.769525556e-01 4.58 -9.521712786e-01 -9.521712786e-01 4.60 -9.289180937e-01 -9.289180937e-01 4.62 -9.069352278e-01 -9.069352278e-01 4.64 -8.859165675e-01 -8.859165675e-01 4.66 -8.655126818e-01 -8.655126818e-01 4.68 -8.453349847e-01 -8.453349847e-01 4.70 -8.249588852e-01 -8.249588852e-01 4.72 -8.039257967e-01 -8.039257967e-01 4.74 -7.817438995e-01 -7.817438995e-01 4.76 -7.579490152e-01 -7.579490152e-01 4.78 -7.322613984e-01 -7.322613984e-01 4.80 -7.044284253e-01 -7.044284253e-01 4.82 -6.741798411e-01 -6.741798411e-01 4.84 -6.412355407e-01 -6.412355407e-01 4.86 -6.055694237e-01 -6.055694237e-01 4.88 -5.674899161e-01 -5.674899161e-01 4.90 -5.273506344e-01 -5.273506344e-01 4.92 -4.855349325e-01 -4.855349325e-01 4.94 -4.424587864e-01 -4.424587864e-01 4.96 -3.985728744e-01 -3.985728744e-01 4.98 -3.543637797e-01 -3.543637797e-01 5.00 -3.103542391e-01 -3.103542391e-01 5.02 -2.671023627e-01 -2.671023627e-01 5.04 -2.251997539e-01 -2.251997539e-01 5.06 -1.852788617e-01 -1.852788617e-01 5.08 -1.490769499e-01 -1.490769499e-01 5.10 -1.191795591e-01 -1.191795591e-01 5.12 -9.657503314e-02 -9.657503314e-02 5.14 -8.076501356e-02 -8.076501356e-02 5.16 -7.027225259e-02 -7.027225259e-02 5.18 -6.324430651e-02 -6.324430651e-02 5.20 1.357205075e-04 1.357205075e-04 5.22 4.628434548e-03 4.628434548e-03 5.24 8.112391607e-03 8.112391607e-03 5.26 1.036983155e-02 1.036983155e-02 5.28 1.102929407e-02 1.102929407e-02 5.30 9.670898426e-03 9.670898426e-03 5.32 5.921701310e-03 5.921701310e-03 5.34 -4.656628953e-04 -4.656628953e-04 5.36 -9.559077665e-03 -9.559077665e-03 5.38 -2.121721210e-02 -2.121721210e-02 5.40 -3.508607121e-02 -3.508607121e-02 5.42 -5.061934540e-02 -5.061934540e-02 5.44 -6.711919727e-02 -6.711919727e-02 5.46 -8.382586621e-02 -8.382586621e-02 5.48 -1.002898293e-01 -1.002898293e-01 5.50 -1.162328267e-01 -1.162328267e-01 5.52 -1.313806019e-01 -1.313806019e-01 5.54 -1.454648252e-01 -1.454648252e-01 5.56 -1.582222209e-01 -1.582222209e-01 5.58 -1.693934283e-01 -1.693934283e-01 5.60 -1.787994699e-01 -1.787994699e-01 5.62 -1.865242796e-01 -1.865242796e-01 5.64 -1.927036043e-01 -1.927036043e-01 5.66 -1.974695422e-01 -1.974695422e-01 5.68 -2.009511952e-01 -2.009511952e-01 5.70 -2.032752590e-01 -2.032752590e-01 5.72 -2.045665547e-01 -2.045665547e-01 5.74 -2.049485018e-01 -2.049485018e-01 5.76 -2.045435345e-01 -2.045435345e-01 5.78 -2.034734623e-01 -2.034734623e-01 5.80 -2.018597736e-01 -2.018597736e-01 5.82 -1.998238848e-01 -1.998238848e-01 5.84 -1.974873324e-01 -1.974873324e-01 5.86 -1.949719107e-01 -1.949719107e-01 5.88 -1.923997512e-01 -1.923997512e-01 5.90 -1.898933476e-01 -1.898933476e-01 5.92 -1.875755226e-01 -1.875755226e-01 5.94 -1.855693239e-01 -1.855693239e-01 5.96 -1.839975416e-01 -1.839975416e-01 5.98 -1.829841538e-01 -1.829841538e-01 6.00 -8.654903208e-02 -9.401160633e-02