# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Cl2FNa # 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 2024-11-27 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 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 4.173032508e+03 4.173032508e+03 1.22 3.571103217e+03 3.571103217e+03 1.24 3.064540768e+03 3.064540768e+03 1.26 2.636888908e+03 2.636888908e+03 1.28 2.274947667e+03 2.274947667e+03 1.30 1.967812348e+03 1.967812348e+03 1.32 1.706351960e+03 1.706351960e+03 1.34 1.483300158e+03 1.483300158e+03 1.36 1.292474253e+03 1.292474253e+03 1.38 1.128803512e+03 1.128803512e+03 1.40 9.881366974e+02 9.881366974e+02 1.42 8.668891214e+02 8.668891214e+02 1.44 7.621635381e+02 7.621635381e+02 1.46 6.715633724e+02 6.715633724e+02 1.48 5.929806530e+02 5.929806530e+02 1.50 5.246559670e+02 5.246559670e+02 1.52 4.651156445e+02 4.651156445e+02 1.54 4.131620445e+02 4.131620445e+02 1.56 3.677174028e+02 3.677174028e+02 1.58 3.278815333e+02 3.278815333e+02 1.60 2.928923730e+02 2.928923730e+02 1.62 2.621044164e+02 2.621044164e+02 1.64 2.349519707e+02 2.349519707e+02 1.66 2.109537066e+02 2.109537066e+02 1.68 1.897056063e+02 1.897056063e+02 1.70 1.708610250e+02 1.708610250e+02 1.72 1.541213954e+02 1.541213954e+02 1.74 1.392316285e+02 1.392316285e+02 1.76 1.259513384e+02 1.259513384e+02 1.78 1.140873371e+02 1.140873371e+02 1.80 1.034714306e+02 1.034714306e+02 1.82 9.395316649e+01 9.395316649e+01 1.84 8.540979318e+01 8.540979318e+01 1.86 7.773543911e+01 7.773543911e+01 1.88 7.083178886e+01 7.083178886e+01 1.90 6.461140472e+01 6.461140472e+01 1.92 5.899823028e+01 5.899823028e+01 1.94 5.392876740e+01 5.392876740e+01 1.96 4.934362639e+01 4.934362639e+01 1.98 4.519258087e+01 4.519258087e+01 2.00 4.142943492e+01 4.142943492e+01 2.02 3.801371886e+01 3.801371886e+01 2.04 3.490885239e+01 3.490885239e+01 2.06 3.208220604e+01 3.208220604e+01 2.08 2.950453044e+01 2.950453044e+01 2.10 2.714933167e+01 2.714933167e+01 2.12 2.499346170e+01 2.499346170e+01 2.14 2.301780943e+01 2.301780943e+01 2.16 2.120430561e+01 2.120430561e+01 2.18 1.953665101e+01 1.953665101e+01 2.20 1.800045182e+01 1.800045182e+01 2.22 1.658270091e+01 1.658270091e+01 2.24 1.527274301e+01 1.527274301e+01 2.26 1.406005945e+01 1.406005945e+01 2.28 1.293559594e+01 1.293559594e+01 2.30 1.189179744e+01 1.189179744e+01 2.32 1.092215553e+01 1.092215553e+01 2.34 1.001934107e+01 1.001934107e+01 2.36 9.180035095e+00 9.180035095e+00 2.38 8.399746257e+00 8.399746257e+00 2.40 7.674277059e+00 7.674277059e+00 2.42 6.999755104e+00 6.999755104e+00 2.44 6.372610864e+00 6.372610864e+00 2.46 5.790250514e+00 5.790250514e+00 2.48 5.249780250e+00 5.249780250e+00 2.50 4.748531536e+00 4.748531536e+00 2.52 4.283298990e+00 4.283298990e+00 2.54 3.853169477e+00 3.853169477e+00 2.56 3.453891990e+00 3.453891990e+00 2.58 3.085340703e+00 3.085340703e+00 2.60 2.746060509e+00 2.746060509e+00 2.62 2.433916861e+00 2.433916861e+00 2.64 2.147122333e+00 2.147122333e+00 2.66 1.883795267e+00 1.883795267e+00 2.68 1.642220765e+00 1.642220765e+00 2.70 1.420723243e+00 1.420723243e+00 2.72 1.217713871e+00 1.217713871e+00 2.74 1.031690277e+00 1.031690277e+00 2.76 8.612220993e-01 8.612220993e-01 2.78 7.049526074e-01 7.049526074e-01 2.80 5.615966607e-01 5.615966607e-01 2.82 4.299271573e-01 4.299271573e-01 2.84 3.088759979e-01 3.088759979e-01 2.86 1.971335228e-01 1.971335228e-01 2.88 9.405826042e-02 9.405826042e-02 2.90 -1.104129094e-03 -1.104129094e-03 2.92 -8.910907833e-02 -8.910907833e-02 2.94 -1.706064571e-01 -1.706064571e-01 2.96 -2.461855980e-01 -2.461855980e-01 2.98 -3.163260361e-01 -3.163260361e-01 3.00 -3.814257467e-01 -3.814257467e-01 3.02 -4.418108980e-01 -4.418108980e-01 3.04 -4.977800612e-01 -4.977800612e-01 3.06 -5.495143435e-01 -5.495143435e-01 3.08 -5.971790929e-01 -5.971790929e-01 3.10 -6.409126386e-01 -6.409126386e-01 3.12 -6.808359389e-01 -6.808359389e-01 3.14 -7.170851097e-01 -7.170851097e-01 3.16 -7.497107628e-01 -7.497107628e-01 3.18 -7.788107383e-01 -7.788107383e-01 3.20 -8.044882728e-01 -8.044882728e-01 3.22 -8.268542489e-01 -8.268542489e-01 3.24 -8.460338085e-01 -8.460338085e-01 3.26 -8.621831302e-01 -8.621831302e-01 3.28 -8.754472178e-01 -8.754472178e-01 3.30 -8.869967823e-01 -8.869967823e-01 3.32 -8.959855254e-01 -8.959855254e-01 3.34 -9.023490603e-01 -9.023490603e-01 3.36 -9.063473827e-01 -9.063473827e-01 3.38 -9.082362616e-01 -9.082362616e-01 3.40 -9.082658653e-01 -9.082658653e-01 3.42 -9.066791567e-01 -9.066791567e-01 3.44 -9.037101406e-01 -9.037101406e-01 3.46 -8.995820476e-01 -8.995820476e-01 3.48 -8.945055440e-01 -8.945055440e-01 3.50 -8.886770548e-01 -8.886770548e-01 3.52 -8.822772781e-01 -8.822772781e-01 3.54 -8.754699607e-01 -8.754699607e-01 3.56 -8.684009888e-01 -8.684009888e-01 3.58 -8.611978330e-01 -8.611978330e-01 3.60 -8.539693674e-01 -8.539693674e-01 3.62 -8.468060665e-01 -8.468060665e-01 3.64 -8.397805635e-01 -8.397805635e-01 3.66 -8.329485432e-01 -8.329485432e-01 3.68 -8.263522168e-01 -8.263522168e-01 3.70 -8.201408441e-01 -8.201408441e-01 3.72 -8.141749087e-01 -8.141749087e-01 3.74 -8.084602379e-01 -8.084602379e-01 3.76 -8.029931979e-01 -8.029931979e-01 3.78 -7.977615195e-01 -7.977615195e-01 3.80 -7.927471424e-01 -7.927471424e-01 3.82 -7.879271969e-01 -7.879271969e-01 3.84 -7.832762596e-01 -7.832762596e-01 3.86 -7.787665334e-01 -7.787665334e-01 3.88 -7.743692497e-01 -7.743692497e-01 3.90 -7.700816721e-01 -7.700816721e-01 3.92 -7.659886494e-01 -7.659886494e-01 3.94 -7.619016068e-01 -7.619016068e-01 3.96 -7.578100865e-01 -7.578100865e-01 3.98 -7.537352640e-01 -7.537352640e-01 4.00 -7.496025183e-01 -7.496025183e-01 4.02 -7.453873619e-01 -7.453873619e-01 4.04 -7.415382126e-01 -7.415382126e-01 4.06 -7.375423641e-01 -7.375423641e-01 4.08 -7.333307198e-01 -7.333307198e-01 4.10 -7.289120728e-01 -7.289120728e-01 4.12 -7.242929863e-01 -7.242929863e-01 4.14 -7.194779287e-01 -7.194779287e-01 4.16 -7.144694148e-01 -7.144694148e-01 4.18 -7.092681544e-01 -7.092681544e-01 4.20 -7.038732080e-01 -7.038732080e-01 4.22 -6.982821504e-01 -6.982821504e-01 4.24 -6.924912424e-01 -6.924912424e-01 4.26 -6.864956091e-01 -6.864956091e-01 4.28 -6.802894267e-01 -6.802894267e-01 4.30 -6.738661150e-01 -6.738661150e-01 4.32 -6.672185281e-01 -6.672185281e-01 4.34 -6.603391838e-01 -6.603391838e-01 4.36 -6.532204457e-01 -6.532204457e-01 4.38 -6.458547373e-01 -6.458547373e-01 4.40 -6.382347532e-01 -6.382347532e-01 4.42 -6.303536652e-01 -6.303536652e-01 4.44 -6.222053244e-01 -6.222053244e-01 4.46 -6.137844558e-01 -6.137844558e-01 4.48 -6.050868438e-01 -6.050868438e-01 4.50 -5.961095046e-01 -5.961095046e-01 4.52 -5.868508444e-01 -5.868508444e-01 4.54 -5.773108026e-01 -5.773108026e-01 4.56 -5.674902451e-01 -5.674902451e-01 4.58 -5.573933282e-01 -5.573933282e-01 4.60 -5.470252112e-01 -5.470252112e-01 4.62 -5.363928457e-01 -5.363928457e-01 4.64 -5.255045639e-01 -5.255045639e-01 4.66 -5.143719316e-01 -5.143719316e-01 4.68 -5.030076088e-01 -5.030076088e-01 4.70 -4.914260572e-01 -4.914260572e-01 4.72 -4.796434545e-01 -4.796434545e-01 4.74 -4.676775849e-01 -4.676775849e-01 4.76 -4.555477066e-01 -4.555477066e-01 4.78 -4.432743984e-01 -4.432743984e-01 4.80 -4.308793897e-01 -4.308793897e-01 4.82 -4.183853747e-01 -4.183853747e-01 4.84 -4.058158165e-01 -4.058158165e-01 4.86 -3.931947429e-01 -3.931947429e-01 4.88 -3.806085556e-01 -3.806085556e-01 4.90 -3.681466951e-01 -3.681466951e-01 4.92 -3.556815735e-01 -3.556815735e-01 4.94 -3.432400905e-01 -3.432400905e-01 4.96 -3.308484563e-01 -3.308484563e-01 4.98 -3.185320758e-01 -3.185320758e-01 5.00 -3.063152651e-01 -3.063152651e-01 5.02 -2.942212562e-01 -2.942212562e-01 5.04 -2.822720524e-01 -2.822720524e-01 5.06 -2.704883239e-01 -2.704883239e-01 5.08 -2.588893328e-01 -2.588893328e-01 5.10 -2.474928769e-01 -2.474928769e-01 5.12 -2.363152520e-01 -2.363152520e-01 5.14 -2.253712324e-01 -2.253712324e-01 5.16 -2.146740687e-01 -2.146740687e-01 5.18 -2.042355001e-01 -2.042355001e-01 5.20 -1.940657820e-01 -1.940657820e-01 5.22 -1.841737245e-01 -1.841737245e-01 5.24 -1.745667420e-01 -1.745667420e-01 5.26 -1.652509111e-01 -1.652509111e-01 5.28 -1.562310344e-01 -1.562310344e-01 5.30 -1.475107100e-01 -1.475107100e-01 5.32 -1.390924025e-01 -1.390924025e-01 5.34 -1.309775168e-01 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