# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = PdTiZr2 # 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 2024-04-11 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 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 3.824157431e+02 3.824157431e+02 1.30 3.560704587e+02 3.560704587e+02 1.32 3.316085693e+02 3.316085693e+02 1.34 3.088809341e+02 3.088809341e+02 1.36 2.877508582e+02 2.877508582e+02 1.38 2.680937376e+02 2.680937376e+02 1.40 2.497963461e+02 2.497963461e+02 1.42 2.327558208e+02 2.327558208e+02 1.44 2.168786994e+02 2.168786994e+02 1.46 2.020798600e+02 2.020798600e+02 1.48 1.882813457e+02 1.882813457e+02 1.50 1.754114228e+02 1.754114228e+02 1.52 1.634039896e+02 1.634039896e+02 1.54 1.521979119e+02 1.521979119e+02 1.56 1.417363716e+02 1.417363716e+02 1.58 1.319663257e+02 1.319663257e+02 1.60 1.228383167e+02 1.228383167e+02 1.62 1.143064931e+02 1.143064931e+02 1.64 1.063287821e+02 1.063287821e+02 1.66 9.886685558e+01 9.886685558e+01 1.68 9.188583811e+01 9.188583811e+01 1.70 8.535380236e+01 8.535380236e+01 1.72 7.924113330e+01 7.924113330e+01 1.74 7.352004134e+01 7.352004134e+01 1.76 6.816435127e+01 6.816435127e+01 1.78 6.314951145e+01 6.314951145e+01 1.80 5.845263243e+01 5.845263243e+01 1.82 5.405243223e+01 5.405243223e+01 1.84 4.992913085e+01 4.992913085e+01 1.86 4.606439509e+01 4.606439509e+01 1.88 4.244125282e+01 4.244125282e+01 1.90 3.904399000e+01 3.904399000e+01 1.92 3.585804352e+01 3.585804352e+01 1.94 3.286987016e+01 3.286987016e+01 1.96 3.006748369e+01 3.006748369e+01 1.98 2.743977794e+01 2.743977794e+01 2.00 2.497605628e+01 2.497605628e+01 2.02 2.267375426e+01 2.267375426e+01 2.04 2.052810930e+01 2.052810930e+01 2.06 1.852907304e+01 1.852907304e+01 2.08 1.666716770e+01 1.666716770e+01 2.10 1.493347161e+01 1.493347161e+01 2.12 1.331959702e+01 1.331959702e+01 2.14 1.181768001e+01 1.181768001e+01 2.16 1.042036584e+01 1.042036584e+01 2.18 9.120784596e+00 9.120784596e+00 2.20 7.912541533e+00 7.912541533e+00 2.22 6.789678357e+00 6.789678357e+00 2.24 5.746641997e+00 5.746641997e+00 2.26 4.778258111e+00 4.778258111e+00 2.28 3.879696764e+00 3.879696764e+00 2.30 3.046477842e+00 3.046477842e+00 2.32 2.274430227e+00 2.274430227e+00 2.34 1.559679054e+00 1.559679054e+00 2.36 8.986081015e-01 8.986081015e-01 2.38 2.878260117e-01 2.878260117e-01 2.40 -2.758697878e-01 -2.758697878e-01 2.42 -7.955335115e-01 -7.955335115e-01 2.44 -1.274089631e+00 -1.274089631e+00 2.46 -1.714352481e+00 -1.714352481e+00 2.48 -2.119021302e+00 -2.119021302e+00 2.50 -2.490662905e+00 -2.490662905e+00 2.52 -2.831687150e+00 -2.831687150e+00 2.54 -3.144323485e+00 -3.144323485e+00 2.56 -3.430605458e+00 -3.430605458e+00 2.58 -3.692367719e+00 -3.692367719e+00 2.60 -3.931257033e+00 -3.931257033e+00 2.62 -4.148752897e+00 -4.148752897e+00 2.64 -4.346206151e+00 -4.346206151e+00 2.66 -4.524853122e+00 -4.524853122e+00 2.68 -4.685851219e+00 -4.685851219e+00 2.70 -4.830293770e+00 -4.830293770e+00 2.72 -4.959220749e+00 -4.959220749e+00 2.74 -5.073623287e+00 -5.073623287e+00 2.76 -5.174450786e+00 -5.174450786e+00 2.78 -5.262702789e+00 -5.262702789e+00 2.80 -5.339160344e+00 -5.339160344e+00 2.82 -5.404499111e+00 -5.404499111e+00 2.84 -5.459373612e+00 -5.459373612e+00 2.86 -5.504415064e+00 -5.504415064e+00 2.88 -5.540234934e+00 -5.540234934e+00 2.90 -5.567428756e+00 -5.567428756e+00 2.92 -5.586578584e+00 -5.586578584e+00 2.94 -5.598226643e+00 -5.598226643e+00 2.96 -5.602706138e+00 -5.602706138e+00 2.98 -5.600288316e+00 -5.600288316e+00 3.00 -5.591284538e+00 -5.591284538e+00 3.02 -5.576061071e+00 -5.576061071e+00 3.04 -5.554933136e+00 -5.554933136e+00 3.06 -5.528228526e+00 -5.528228526e+00 3.08 -5.496268840e+00 -5.496268840e+00 3.10 -5.459381031e+00 -5.459381031e+00 3.12 -5.417885700e+00 -5.417885700e+00 3.14 -5.372168883e+00 -5.372168883e+00 3.16 -5.322760535e+00 -5.322760535e+00 3.18 -5.269894754e+00 -5.269894754e+00 3.20 -5.213772223e+00 -5.213772223e+00 3.22 -5.154554038e+00 -5.154554038e+00 3.24 -5.092410348e+00 -5.092410348e+00 3.26 -5.027536822e+00 -5.027536822e+00 3.28 -4.960152671e+00 -4.960152671e+00 3.30 -4.890497597e+00 -4.890497597e+00 3.32 -4.818826324e+00 -4.818826324e+00 3.34 -4.745409362e+00 -4.745409362e+00 3.36 -4.670534225e+00 -4.670534225e+00 3.38 -4.594470216e+00 -4.594470216e+00 3.40 -4.517455814e+00 -4.517455814e+00 3.42 -4.439702363e+00 -4.439702363e+00 3.44 -4.361384982e+00 -4.361384982e+00 3.46 -4.282654510e+00 -4.282654510e+00 3.48 -4.203641569e+00 -4.203641569e+00 3.50 -4.124462559e+00 -4.124462559e+00 3.52 -4.045224443e+00 -4.045224443e+00 3.54 -3.966027735e+00 -3.966027735e+00 3.56 -3.886967564e+00 -3.886967564e+00 3.58 -3.808133149e+00 -3.808133149e+00 3.60 -3.729606226e+00 -3.729606226e+00 3.62 -3.651459171e+00 -3.651459171e+00 3.64 -3.573753491e+00 -3.573753491e+00 3.66 -3.496539245e+00 -3.496539245e+00 3.68 -3.419855654e+00 -3.419855654e+00 3.70 -3.343732935e+00 -3.343732935e+00 3.72 -3.268195201e+00 -3.268195201e+00 3.74 -3.193264144e+00 -3.193264144e+00 3.76 -3.118963131e+00 -3.118963131e+00 3.78 -3.045321289e+00 -3.045321289e+00 3.80 -2.972377088e+00 -2.972377088e+00 3.82 -2.900180851e+00 -2.900180851e+00 3.84 -2.828795650e+00 -2.828795650e+00 3.86 -2.758296189e+00 -2.758296189e+00 3.88 -2.688765566e+00 -2.688765566e+00 3.90 -2.620290269e+00 -2.620290269e+00 3.92 -2.552950858e+00 -2.552950858e+00 3.94 -2.486829880e+00 -2.486829880e+00 3.96 -2.421985171e+00 -2.421985171e+00 3.98 -2.358462427e+00 -2.358462427e+00 4.00 -2.296290438e+00 -2.296290438e+00 4.02 -2.235482464e+00 -2.235482464e+00 4.04 -2.176039019e+00 -2.176039019e+00 4.06 -2.117951340e+00 -2.117951340e+00 4.08 -2.061204828e+00 -2.061204828e+00 4.10 -2.005774385e+00 -2.005774385e+00 4.12 -1.951658059e+00 -1.951658059e+00 4.14 -1.898828343e+00 -1.898828343e+00 4.16 -1.847267566e+00 -1.847267566e+00 4.18 -1.796958290e+00 -1.796958290e+00 4.20 -1.747882664e+00 -1.747882664e+00 4.22 -1.700021680e+00 -1.700021680e+00 4.24 -1.653354511e+00 -1.653354511e+00 4.26 -1.607858070e+00 -1.607858070e+00 4.28 -1.563506843e+00 -1.563506843e+00 4.30 -1.520272986e+00 -1.520272986e+00 4.32 -1.478126648e+00 -1.478126648e+00 4.34 -1.437036434e+00 -1.437036434e+00 4.36 -1.396969936e+00 -1.396969936e+00 4.38 -1.357894271e+00 -1.357894271e+00 4.40 -1.319776571e+00 -1.319776571e+00 4.42 -1.282584407e+00 -1.282584407e+00 4.44 -1.246286131e+00 -1.246286131e+00 4.46 -1.210851143e+00 -1.210851143e+00 4.48 -1.176250109e+00 -1.176250109e+00 4.50 -1.142455139e+00 -1.142455139e+00 4.52 -1.109439950e+00 -1.109439950e+00 4.54 -1.077180046e+00 -1.077180046e+00 4.56 -1.045652906e+00 -1.045652906e+00 4.58 -1.014838211e+00 -1.014838211e+00 4.60 -9.847180737e-01 -9.847180737e-01 4.62 -9.552772766e-01 -9.552772766e-01 4.64 -9.265034823e-01 -9.265034823e-01 4.66 -8.983873755e-01 -8.983873755e-01 4.68 -8.709227020e-01 -8.709227020e-01 4.70 -8.441061649e-01 -8.441061649e-01 4.72 -8.179371474e-01 -8.179371474e-01 4.74 -7.924172523e-01 -7.924172523e-01 4.76 -7.675496662e-01 -7.675496662e-01 4.78 -7.433383857e-01 -7.433383857e-01 4.80 -7.197812741e-01 -7.197812741e-01 4.82 -6.968945880e-01 -6.968945880e-01 4.84 -6.746724006e-01 -6.746724006e-01 4.86 -6.531137953e-01 -6.531137953e-01 4.88 -6.322151066e-01 -6.322151066e-01 4.90 -6.119697206e-01 -6.119697206e-01 4.92 -5.923680956e-01 -5.923680956e-01 4.94 -5.733979681e-01 -5.733979681e-01 4.96 -5.550446887e-01 -5.550446887e-01 4.98 -5.372916249e-01 -5.372916249e-01 5.00 -5.201205689e-01 -5.201205689e-01 5.02 -5.035121045e-01 -5.035121045e-01 5.04 -4.874459040e-01 -4.874459040e-01 5.06 -4.719009487e-01 -4.719009487e-01 5.08 -4.568556830e-01 -4.568556830e-01 5.10 -4.422881273e-01 -4.422881273e-01 5.12 -4.281759763e-01 -4.281759763e-01 5.14 -4.144967125e-01 -4.144967125e-01 5.16 -4.012277518e-01 -4.012277518e-01 5.18 -3.883466348e-01 -3.883466348e-01 5.20 -3.758312635e-01 -3.758312635e-01 5.22 -3.636601798e-01 -3.636601798e-01 5.24 -3.518128740e-01 -3.518128740e-01 5.26 -3.402701113e-01 -3.402701113e-01 5.28 -3.290142620e-01 -3.290142620e-01 5.30 -3.180296209e-01 -3.180296209e-01 5.32 -3.073026966e-01 -3.073026966e-01 5.34 -2.968224551e-01 -2.968224551e-01 5.36 -2.865804936e-01 -2.865804936e-01 5.38 -2.765711224e-01 -2.765711224e-01 5.40 -2.667913338e-01 -2.667913338e-01 5.42 -2.572406399e-01 -2.572406399e-01 5.44 -2.479207699e-01 -2.479207699e-01 5.46 -2.388352322e-01 -2.388352322e-01 5.48 -2.299887606e-01 -2.299887606e-01 5.50 -2.213866812e-01 -2.213866812e-01 5.52 -2.130342506e-01 -2.130342506e-01 5.54 -2.049360229e-01 -2.049360229e-01 5.56 -1.970953052e-01 -1.970953052e-01 5.58 -1.895137477e-01 -1.895137477e-01 5.60 -1.821911034e-01 -1.821911034e-01 5.62 -1.751251668e-01 -1.751251668e-01 5.64 -1.683118803e-01 -1.683118803e-01 5.66 -1.617455789e-01 -1.617455789e-01 5.68 -1.554193284e-01 -1.554193284e-01 5.70 -1.493253067e-01 -1.493253067e-01 5.72 -1.434551805e-01 -1.434551805e-01 5.74 -1.378004352e-01 -1.378004352e-01 5.76 -1.323526266e-01 -1.323526266e-01 5.78 -1.271035388e-01 -1.271035388e-01 5.80 -1.220452440e-01 -1.220452440e-01 5.82 -1.171700584e-01 -1.171700584e-01 5.84 -1.124702127e-01 -1.124702127e-01 5.86 -1.079382919e-01 -1.079382919e-01 5.88 -1.035668559e-01 -1.035668559e-01 5.90 -9.934816598e-02 -9.934816598e-02 5.92 -9.527409686e-02 -9.527409686e-02 5.94 -9.133609917e-02 -9.133609917e-02 5.96 -8.752521973e-02 -8.752521973e-02 5.98 -8.383218036e-02 -8.383218036e-02 6.00 -8.024750950e-02 -8.024750950e-02