# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Pal-S-Mukhopadhyay-S--Ba-Pd # implementation = 2024--Pal-S--Ba-Pd--LAMMPS--ipr1 # composition = BaPd # 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 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 nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan nan nan nan nan 1.02 nan nan nan nan nan nan nan nan 1.04 nan nan nan nan nan nan nan nan 1.06 nan nan nan nan nan nan nan nan 1.08 nan nan nan nan nan nan nan nan 1.10 nan nan nan nan nan nan nan nan 1.12 nan nan nan nan nan nan nan nan 1.14 nan nan nan nan nan nan nan nan 1.16 nan nan nan nan nan nan nan nan 1.18 nan nan nan nan nan nan nan nan 1.20 nan nan nan nan nan nan nan nan 1.22 nan nan nan nan 3.532929607e+05 3.532929607e+05 nan nan 1.24 nan nan nan nan 3.176513389e+05 3.176513389e+05 nan nan 1.26 nan nan nan nan 2.842349161e+05 2.842349161e+05 nan nan 1.28 nan nan nan nan 2.528800254e+05 2.528800254e+05 nan nan 1.30 nan nan nan nan 2.234417201e+05 2.234417201e+05 nan nan 1.32 nan nan nan nan 1.957905908e+05 1.957905908e+05 nan nan 1.34 nan nan nan nan 1.698057028e+05 1.698057028e+05 nan nan 1.36 nan nan nan nan 1.453732968e+05 1.453732968e+05 nan nan 1.38 4.055484164e+05 4.055484164e+05 nan nan 1.232471301e+05 1.232471301e+05 nan nan 1.40 3.722030693e+05 3.722030693e+05 nan nan 1.046184723e+05 1.046184723e+05 nan nan 1.42 3.406635649e+05 3.406635649e+05 nan nan 8.871953892e+04 8.871953892e+04 nan nan 1.44 3.108116011e+05 3.108116011e+05 nan nan 7.493210557e+04 7.493210557e+04 nan nan 1.46 2.825368766e+05 2.825368766e+05 nan nan 6.279301356e+04 6.279301356e+04 nan nan 1.48 2.557343384e+05 2.557343384e+05 nan nan 5.195451793e+04 5.195451793e+04 nan nan 1.50 2.303050317e+05 2.303050317e+05 nan nan 4.219549788e+04 4.219549788e+04 nan nan 1.52 2.061587208e+05 2.061587208e+05 nan nan 3.411524368e+04 3.411524368e+04 nan nan 1.54 1.832145799e+05 1.832145799e+05 nan nan 2.766088652e+04 2.766088652e+04 nan nan 1.56 1.614001853e+05 1.614001853e+05 3.279659796e+05 3.279659796e+05 2.248684348e+04 2.248684348e+04 3.646426887e+05 3.646426887e+05 1.58 1.407175719e+05 1.407175719e+05 3.014525559e+05 3.014525559e+05 1.832493418e+04 1.832493418e+04 3.367667146e+05 3.367667146e+05 1.60 1.224250663e+05 1.224250663e+05 2.762170791e+05 2.762170791e+05 1.496597767e+04 1.496597767e+04 3.102392036e+05 3.102392036e+05 1.62 1.065513328e+05 1.065513328e+05 2.521778337e+05 2.521778337e+05 1.224622703e+04 1.224622703e+04 2.849719694e+05 2.849719694e+05 1.64 9.259340441e+04 9.259340441e+04 2.292560694e+05 2.292560694e+05 1.003716169e+04 1.003716169e+04 2.608825121e+05 2.608825121e+05 1.66 8.016244958e+04 8.016244958e+04 2.073769876e+05 2.073769876e+05 8.237596699e+03 8.237596699e+03 2.378951101e+05 2.378951101e+05 1.68 6.895874415e+04 6.895874415e+04 1.864721514e+05 1.864721514e+05 6.767691414e+03 6.767691414e+03 2.159415187e+05 2.159415187e+05 1.70 5.875234431e+04 5.875234431e+04 1.664812459e+05 1.664812459e+05 5.564282673e+03 5.564282673e+03 1.949606156e+05 1.949606156e+05 1.72 4.936697418e+04 4.936697418e+04 1.473517085e+05 1.473517085e+05 4.577153794e+03 4.577153794e+03 1.748970658e+05 1.748970658e+05 1.74 4.075852753e+04 4.075852753e+04 1.297090026e+05 1.297090026e+05 3.766178475e+03 3.766178475e+03 1.556999569e+05 1.556999569e+05 1.76 3.354359919e+04 3.354359919e+04 1.141394806e+05 1.141394806e+05 3.099138340e+03 3.099138340e+03 1.373233507e+05 1.373233507e+05 1.78 2.762501351e+04 2.762501351e+04 1.002578332e+05 1.002578332e+05 2.549997537e+03 2.549997537e+03 1.204679429e+05 1.204679429e+05 1.80 2.276256011e+04 2.276256011e+04 8.775478434e+04 8.775478434e+04 2.097587282e+03 2.097587282e+03 1.054728315e+05 1.054728315e+05 1.82 1.876234383e+04 1.876234383e+04 7.638477494e+04 7.638477494e+04 1.724653430e+03 1.724653430e+03 9.200822234e+04 9.200822234e+04 1.84 1.546765433e+04 1.546765433e+04 6.595334323e+04 6.595334323e+04 1.417131472e+03 1.417131472e+03 7.981158673e+04 7.981158673e+04 1.86 1.275147219e+04 1.275147219e+04 5.630657370e+04 5.630657370e+04 1.163538701e+03 1.163538701e+03 6.867327096e+04 6.867327096e+04 1.88 1.051048165e+04 1.051048165e+04 4.732201453e+04 4.732201453e+04 9.544671581e+02 9.544671581e+02 5.842498101e+04 5.842498101e+04 1.90 8.660346374e+03 8.660346374e+03 3.918377190e+04 3.918377190e+04 7.821789468e+02 7.821789468e+02 4.893073287e+04 4.893073287e+04 1.92 7.132131648e+03 7.132131648e+03 3.240920201e+04 3.240920201e+04 6.402956578e+02 6.402956578e+02 4.041729840e+04 4.041729840e+04 1.94 5.869501102e+03 5.869501102e+03 2.679239746e+04 2.679239746e+04 5.235478168e+02 5.235478168e+02 3.336011597e+04 3.336011597e+04 1.96 4.826364953e+03 4.826364953e+03 2.213521853e+04 2.213521853e+04 4.275722889e+02 4.275722889e+02 2.752281477e+04 2.752281477e+04 1.98 3.964914592e+03 3.964914592e+03 1.827421427e+04 1.827421427e+04 3.487511309e+02 3.487511309e+02 2.269427553e+04 2.269427553e+04 2.00 3.254015732e+03 3.254015732e+03 1.507423903e+04 1.507423903e+04 2.840824061e+02 2.840824061e+02 1.870076184e+04 1.870076184e+04 2.02 2.667902654e+03 2.667902654e+03 1.242338864e+04 1.242338864e+04 2.310791731e+02 2.310791731e+02 1.539899392e+04 1.539899392e+04 2.04 2.185148879e+03 2.185148879e+03 1.022889933e+04 1.022889933e+04 1.876851227e+02 1.876851227e+02 1.267050517e+04 1.267050517e+04 2.06 1.787892995e+03 1.787892995e+03 8.413781771e+03 8.413781771e+03 1.522056517e+02 1.522056517e+02 1.041710245e+04 1.041710245e+04 2.08 1.461264007e+03 1.461264007e+03 6.914001361e+03 6.914001361e+03 1.232487680e+02 1.232487680e+02 8.557257099e+03 8.557257099e+03 2.10 1.192921875e+03 1.192921875e+03 5.676121775e+03 5.676121775e+03 9.967162483e+01 9.967162483e+01 7.023241421e+03 7.023241421e+03 2.12 9.726601892e+02 9.726601892e+02 4.655445578e+03 4.655445578e+03 8.053600043e+01 8.053600043e+01 5.758830237e+03 5.758830237e+03 2.14 7.920507306e+02 7.920507306e+02 3.814598936e+03 3.814598936e+03 6.506934065e+01 6.506934065e+01 4.717404700e+03 4.717404700e+03 2.16 6.441356242e+02 6.441356242e+02 3.122431709e+03 3.122431709e+03 5.263025831e+01 5.263025831e+01 3.860345863e+03 3.860345863e+03 2.18 5.231705611e+02 5.231705611e+02 2.553102402e+03 2.553102402e+03 4.268075376e+01 4.268075376e+01 3.155668968e+03 3.155668968e+03 2.20 4.244156134e+02 4.244156134e+02 2.085247681e+03 2.085247681e+03 3.476601956e+01 3.476601956e+01 2.576871864e+03 2.576871864e+03 2.22 3.439563059e+02 3.439563059e+02 1.701220023e+03 1.701220023e+03 2.850154529e+01 2.850154529e+01 2.101982893e+03 2.101982893e+03 2.24 2.785518704e+02 2.785518704e+02 1.386419544e+03 1.386419544e+03 2.356612508e+01 2.356612508e+01 1.712783435e+03 1.712783435e+03 2.26 2.255136880e+02 2.255136880e+02 1.128737880e+03 1.128737880e+03 1.969627411e+01 1.969627411e+01 1.394174375e+03 1.394174375e+03 2.28 1.826053619e+02 1.826053619e+02 9.181130500e+02 9.181130500e+02 1.667880921e+01 1.667880921e+01 1.133656686e+03 1.133656686e+03 2.30 1.479653571e+02 1.479653571e+02 7.461754254e+02 7.461754254e+02 1.433993896e+01 1.433993896e+01 9.208962344e+02 9.208962344e+02 2.32 1.200481177e+02 1.200481177e+02 6.059789215e+02 6.059789215e+02 1.253715017e+01 1.253715017e+01 7.473573029e+02 7.473573029e+02 2.34 9.757532258e+01 9.757532258e+01 4.917838757e+02 4.917838757e+02 1.115422143e+01 1.115422143e+01 6.059936462e+02 6.059936462e+02 2.36 7.949607589e+01 7.949607589e+01 3.988640846e+02 3.988640846e+02 1.009462402e+01 1.009462402e+01 4.909907939e+02 4.909907939e+02 2.38 6.495302132e+01 6.495302132e+01 3.233384510e+02 3.233384510e+02 9.277994804e+00 9.277994804e+00 3.975543566e+02 3.975543566e+02 2.40 5.325074024e+01 5.325074024e+01 2.620267280e+02 2.620267280e+02 8.639373484e+00 8.639373484e+00 3.217375057e+02 3.217375057e+02 2.42 4.382951075e+01 4.382951075e+01 2.123264102e+02 2.123264102e+02 8.128638698e+00 8.128638698e+00 2.602973961e+02 2.602973961e+02 2.44 3.624452573e+01 3.624452573e+01 1.721076775e+02 1.721076775e+02 7.709637387e+00 7.709637387e+00 2.105746625e+02 2.105746625e+02 2.46 3.014549416e+01 3.014549416e+01 1.396233367e+02 1.396233367e+02 7.357898632e+00 7.357898632e+00 1.703927553e+02 1.703927553e+02 2.48 2.525581662e+01 2.525581662e+01 1.134350952e+02 1.134350952e+02 7.057255394e+00 7.057255394e+00 1.379725112e+02 1.379725112e+02 2.50 2.135550206e+01 2.135550206e+01 9.235808886e+01 9.235808886e+01 6.797806801e+00 6.797806801e+00 1.118602606e+02 1.118602606e+02 2.52 1.826646377e+01 1.826646377e+01 7.541756807e+01 7.541756807e+01 6.574233810e+00 6.574233810e+00 9.086795666e+01 9.086795666e+01 2.54 1.584091619e+01 1.584091619e+01 6.181362031e+01 6.181362031e+01 6.383692093e+00 6.383692093e+00 7.402387795e+01 7.402387795e+01 2.56 1.395377772e+01 1.395377772e+01 5.089175284e+01 5.089175284e+01 6.223584376e+00 6.223584376e+00 6.053315847e+01 6.053315847e+01 2.58 1.249844461e+01 1.249844461e+01 4.211843077e+01 4.211843077e+01 6.089906986e+00 6.089906986e+00 4.974716413e+01 4.974716413e+01 2.60 1.138417542e+01 1.138417542e+01 3.506107484e+01 3.506107484e+01 5.976501186e+00 5.976501186e+00 4.113834724e+01 4.113834724e+01 2.62 1.053411436e+01 1.053411436e+01 2.937240683e+01 2.937240683e+01 5.875630791e+00 5.875630791e+00 3.427872087e+01 3.427872087e+01 2.64 9.883798874e+00 9.883798874e+00 2.477791369e+01 2.477791369e+01 5.779688007e+00 5.779688007e+00 2.882150737e+01 2.882150737e+01 2.66 9.380248597e+00 9.380248597e+00 2.106423153e+01 2.106423153e+01 5.683240460e+00 5.683240460e+00 2.448607414e+01 2.448607414e+01 2.68 8.981533986e+00 8.981533986e+00 1.806789474e+01 1.806789474e+01 5.584166805e+00 5.584166805e+00 2.104592855e+01 2.104592855e+01 2.70 8.655949918e+00 8.655949918e+00 1.566399512e+01 1.566399512e+01 5.483683818e+00 5.483683818e+00 1.831883574e+01 1.831883574e+01 2.72 8.379342373e+00 8.379342373e+00 1.375558323e+01 1.375558323e+01 5.385705640e+00 5.385705640e+00 1.615840093e+01 1.615840093e+01 2.74 8.133799235e+00 8.133799235e+00 1.226414351e+01 1.226414351e+01 5.295522105e+00 5.295522105e+00 1.444740044e+01 1.444740044e+01 2.76 7.907264098e+00 7.907264098e+00 1.112236314e+01 1.112236314e+01 5.218335621e+00 5.218335621e+00 1.309279604e+01 1.309279604e+01 2.78 7.692919879e+00 7.692919879e+00 1.026925489e+01 1.026925489e+01 5.157560741e+00 5.157560741e+00 1.202085854e+01 1.202085854e+01 2.80 7.487998667e+00 7.487998667e+00 9.648337827e+00 9.648337827e+00 5.114109363e+00 5.114109363e+00 1.117283985e+01 1.117283985e+01 2.82 7.291559093e+00 7.291559093e+00 9.208296789e+00 9.208296789e+00 5.086982607e+00 5.086982607e+00 1.050185095e+01 1.050185095e+01 2.84 7.102933046e+00 7.102933046e+00 8.904103827e+00 8.904103827e+00 5.074006441e+00 5.074006441e+00 9.969957790e+00 9.969957790e+00 2.86 6.921158756e+00 6.921158756e+00 8.697676895e+00 8.697676895e+00 5.072307128e+00 5.072307128e+00 9.545612839e+00 9.545612839e+00 2.88 6.745068412e+00 6.745068412e+00 8.557886859e+00 8.557886859e+00 5.078489625e+00 5.078489625e+00 9.202435278e+00 9.202435278e+00 2.90 6.573782680e+00 6.573782680e+00 8.460186291e+00 8.460186291e+00 5.088718904e+00 5.088718904e+00 8.918866548e+00 8.918866548e+00 2.92 6.407041805e+00 6.407041805e+00 8.385740599e+00 8.385740599e+00 5.098934779e+00 5.098934779e+00 8.677957426e+00 8.677957426e+00 2.94 6.245039236e+00 6.245039236e+00 8.320253420e+00 8.320253420e+00 5.105293109e+00 5.105293109e+00 8.467358267e+00 8.467358267e+00 2.96 6.088140097e+00 6.088140097e+00 8.253249681e+00 8.253249681e+00 5.104425814e+00 5.104425814e+00 8.279194329e+00 8.279194329e+00 2.98 5.936600081e+00 5.936600081e+00 8.176844292e+00 8.176844292e+00 5.093282471e+00 5.093282471e+00 8.109339963e+00 8.109339963e+00 3.00 5.790566072e+00 5.790566072e+00 8.085816755e+00 8.085816755e+00 5.069536158e+00 5.069536158e+00 7.956401594e+00 7.956401594e+00 3.02 5.650505928e+00 5.650505928e+00 7.977960190e+00 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