# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = CrMn # 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 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 2.157426842e+03 2.157426842e+03 nan nan 0.80 nan nan nan nan 1.928554027e+03 1.928554027e+03 nan nan 0.82 nan nan nan nan 1.723723283e+03 1.723723283e+03 nan nan 0.84 nan nan nan nan 1.540289900e+03 1.540289900e+03 nan nan 0.86 nan nan nan nan 1.375831130e+03 1.375831130e+03 nan nan 0.88 nan nan nan nan 1.228193563e+03 1.228193563e+03 nan nan 0.90 2.154377391e+03 2.154377391e+03 nan nan 1.095355543e+03 1.095355543e+03 nan nan 0.92 1.954961224e+03 1.954961224e+03 nan nan 9.757135945e+02 9.757135945e+02 nan nan 0.94 1.773488132e+03 1.773488132e+03 nan nan 8.680691292e+02 8.680691292e+02 nan nan 0.96 1.608244329e+03 1.608244329e+03 nan nan 7.711225916e+02 7.711225916e+02 nan nan 0.98 1.457580744e+03 1.457580744e+03 nan nan 6.837352235e+02 6.837352235e+02 nan nan 1.00 1.320078058e+03 1.320078058e+03 2.010695899e+03 2.010695899e+03 6.049232006e+02 6.049232006e+02 2.210514224e+03 2.210514224e+03 1.02 1.194457100e+03 1.194457100e+03 1.841635036e+03 1.841635036e+03 5.338156271e+02 5.338156271e+02 2.029061885e+03 2.029061885e+03 1.04 1.079522340e+03 1.079522340e+03 1.686772321e+03 1.686772321e+03 4.694750488e+02 4.694750488e+02 1.862941100e+03 1.862941100e+03 1.06 9.743422329e+02 9.743422329e+02 1.544547628e+03 1.544547628e+03 4.110448980e+02 4.110448980e+02 1.710609367e+03 1.710609367e+03 1.08 8.781713088e+02 8.781713088e+02 1.413692574e+03 1.413692574e+03 3.578933002e+02 3.578933002e+02 1.570650283e+03 1.570650283e+03 1.10 7.901755274e+02 7.901755274e+02 1.293174826e+03 1.293174826e+03 3.094821492e+02 3.094821492e+02 1.441790048e+03 1.441790048e+03 1.12 7.095604736e+02 7.095604736e+02 1.182080003e+03 1.182080003e+03 2.654103834e+02 2.654103834e+02 1.322898154e+03 1.322898154e+03 1.14 6.356702230e+02 6.356702230e+02 1.079595458e+03 1.079595458e+03 2.252648537e+02 2.252648537e+02 1.212960538e+03 1.212960538e+03 1.16 5.679112958e+02 5.679112958e+02 9.849725360e+02 9.849725360e+02 1.912976331e+02 1.912976331e+02 1.111119064e+03 1.111119064e+03 1.18 5.057441629e+02 5.057441629e+02 8.974400575e+02 8.974400575e+02 1.645489895e+02 1.645489895e+02 1.016686963e+03 1.016686963e+03 1.20 4.486305061e+02 4.486305061e+02 8.162962842e+02 8.162962842e+02 1.431364664e+02 1.431364664e+02 9.290718129e+02 9.290718129e+02 1.22 3.960925051e+02 3.960925051e+02 7.409550383e+02 7.409550383e+02 1.256733187e+02 1.256733187e+02 8.477381003e+02 8.477381003e+02 1.24 3.477430584e+02 3.477430584e+02 6.708884162e+02 6.708884162e+02 1.111288900e+02 1.111288900e+02 7.722054842e+02 7.722054842e+02 1.26 3.032081285e+02 3.032081285e+02 6.057274328e+02 6.057274328e+02 9.881600121e+01 9.881600121e+01 7.020345321e+02 7.020345321e+02 1.28 2.621815720e+02 2.621815720e+02 5.451749232e+02 5.451749232e+02 8.825633469e+01 8.825633469e+01 6.368240367e+02 6.368240367e+02 1.30 2.244130197e+02 2.244130197e+02 4.888793348e+02 4.888793348e+02 7.907995422e+01 7.907995422e+01 5.761922513e+02 5.761922513e+02 1.32 1.897071411e+02 1.897071411e+02 4.365192144e+02 4.365192144e+02 7.100019443e+01 7.100019443e+01 5.197774212e+02 5.197774212e+02 1.34 1.604977223e+02 1.604977223e+02 3.877835974e+02 3.877835974e+02 6.380217996e+01 6.380217996e+01 4.672510851e+02 4.672510851e+02 1.36 1.367739656e+02 1.367739656e+02 3.423945977e+02 3.423945977e+02 5.732270036e+01 5.732270036e+01 4.183280999e+02 4.183280999e+02 1.38 1.173093981e+02 1.173093981e+02 3.001501986e+02 3.001501986e+02 5.145399248e+01 5.145399248e+01 3.727568709e+02 3.727568709e+02 1.40 1.011565310e+02 1.011565310e+02 2.608708143e+02 2.608708143e+02 4.612512035e+01 4.612512035e+01 3.302857571e+02 3.302857571e+02 1.42 8.757615757e+01 8.757615757e+01 2.244000389e+02 2.244000389e+02 4.128333223e+01 4.128333223e+01 2.906762386e+02 2.906762386e+02 1.44 7.602320856e+01 7.602320856e+01 1.905725894e+02 1.905725894e+02 3.688148923e+01 3.688148923e+01 2.537214235e+02 2.537214235e+02 1.46 6.612215298e+01 6.612215298e+01 1.599399787e+02 1.599399787e+02 3.287076614e+01 3.287076614e+01 2.192455706e+02 2.192455706e+02 1.48 5.757973539e+01 5.757973539e+01 1.344776856e+02 1.344776856e+02 2.921039528e+01 2.921039528e+01 1.870769265e+02 1.870769265e+02 1.50 5.015997283e+01 5.015997283e+01 1.133604504e+02 1.133604504e+02 2.586618420e+01 2.586618420e+01 1.575865633e+02 1.575865633e+02 1.52 4.366977227e+01 4.366977227e+01 9.574565053e+01 9.574565053e+01 2.280975744e+01 2.280975744e+01 1.327690874e+02 1.327690874e+02 1.54 3.795588192e+01 3.795588192e+01 8.096958692e+01 8.096958692e+01 2.001765517e+01 2.001765517e+01 1.120287570e+02 1.120287570e+02 1.56 3.289480846e+01 3.289480846e+01 6.852414262e+01 6.852414262e+01 1.747122004e+01 1.747122004e+01 9.460434799e+01 9.460434799e+01 1.58 2.839166864e+01 2.839166864e+01 5.801235892e+01 5.801235892e+01 1.515622911e+01 1.515622911e+01 7.990069464e+01 7.990069464e+01 1.60 2.438243263e+01 2.438243263e+01 4.910559788e+01 4.910559788e+01 1.305729081e+01 1.305729081e+01 6.745196653e+01 6.745196653e+01 1.62 2.081783847e+01 2.081783847e+01 4.153230365e+01 4.153230365e+01 1.115656089e+01 1.115656089e+01 5.688282070e+01 5.688282070e+01 1.64 1.765867984e+01 1.765867984e+01 3.507717052e+01 3.507717052e+01 9.438004728e+00 9.438004728e+00 4.788499750e+01 4.788499750e+01 1.66 1.486712453e+01 1.486712453e+01 2.956403195e+01 2.956403195e+01 7.886818260e+00 7.886818260e+00 4.020851740e+01 4.020851740e+01 1.68 1.240338351e+01 1.240338351e+01 2.484602910e+01 2.484602910e+01 6.490725547e+00 6.490725547e+00 3.365385319e+01 3.365385319e+01 1.70 1.023246494e+01 1.023246494e+01 2.080090570e+01 2.080090570e+01 5.241849728e+00 5.241849728e+00 2.805687272e+01 2.805687272e+01 1.72 8.324197872e+00 8.324197872e+00 1.732518782e+01 1.732518782e+01 4.133855973e+00 4.133855973e+00 2.327945143e+01 2.327945143e+01 1.74 6.652572763e+00 6.652572763e+00 1.433083850e+01 1.433083850e+01 3.160688887e+00 3.160688887e+00 1.920731788e+01 1.920731788e+01 1.76 5.194966398e+00 5.194966398e+00 1.175101565e+01 1.175101565e+01 2.315942198e+00 2.315942198e+00 1.574623556e+01 1.574623556e+01 1.78 3.930683776e+00 3.930683776e+00 9.538270548e+00 9.538270548e+00 1.591970973e+00 1.591970973e+00 1.281599750e+01 1.281599750e+01 1.80 2.842410346e+00 2.842410346e+00 7.651006720e+00 7.651006720e+00 9.796164993e-01 9.796164993e-01 1.034624555e+01 1.034624555e+01 1.82 1.916004008e+00 1.916004008e+00 6.051386601e+00 6.051386601e+00 4.689153772e-01 4.689153772e-01 8.275914754e+00 8.275914754e+00 1.84 1.136721057e+00 1.136721057e+00 4.703402653e+00 4.703402653e+00 4.982748062e-02 4.982748062e-02 6.550734684e+00 6.550734684e+00 1.86 4.876546031e-01 4.876546031e-01 3.571768821e+00 3.571768821e+00 -2.891550104e-01 -2.891550104e-01 5.120356325e+00 5.120356325e+00 1.88 -4.830131290e-02 -4.830131290e-02 2.623718739e+00 2.623718739e+00 -5.602186719e-01 -5.602186719e-01 3.940091776e+00 3.940091776e+00 1.90 -4.881354294e-01 -4.881354294e-01 1.829648034e+00 1.829648034e+00 -7.745202714e-01 -7.745202714e-01 2.968718932e+00 2.968718932e+00 1.92 -8.485121203e-01 -8.485121203e-01 1.163975112e+00 1.163975112e+00 -9.411394946e-01 -9.411394946e-01 2.167695496e+00 2.167695496e+00 1.94 -1.143955928e+00 -1.143955928e+00 6.050271601e-01 6.050271601e-01 -1.068877785e+00 -1.068877785e+00 1.502267517e+00 1.502267517e+00 1.96 -1.386489235e+00 -1.386489235e+00 1.335879770e-01 1.335879770e-01 -1.166199359e+00 -1.166199359e+00 9.446135279e-01 9.446135279e-01 1.98 -1.587365760e+00 -1.587365760e+00 -2.686386567e-01 -2.686386567e-01 -1.241433077e+00 -1.241433077e+00 4.713900566e-01 4.713900566e-01 2.00 -1.757810667e+00 -1.757810667e+00 -6.189435802e-01 -6.189435802e-01 -1.302803079e+00 -1.302803079e+00 5.997029809e-02 5.997029809e-02 2.02 -1.907190478e+00 -1.907190478e+00 -9.320069871e-01 -9.320069871e-01 -1.357494339e+00 -1.357494339e+00 -3.088012813e-01 -3.088012813e-01 2.04 -2.037478124e+00 -2.037478124e+00 -1.214328279e+00 -1.214328279e+00 -1.408125562e+00 -1.408125562e+00 -6.424398232e-01 -6.424398232e-01 2.06 -2.149527616e+00 -2.149527616e+00 -1.469802908e+00 -1.469802908e+00 -1.455914396e+00 -1.455914396e+00 -9.441944391e-01 -9.441944391e-01 2.08 -2.245003644e+00 -2.245003644e+00 -1.701852051e+00 -1.701852051e+00 -1.501798549e+00 -1.501798549e+00 -1.216431795e+00 -1.216431795e+00 2.10 -2.325496670e+00 -2.325496670e+00 -1.913553888e+00 -1.913553888e+00 -1.546451082e+00 -1.546451082e+00 -1.461209384e+00 -1.461209384e+00 2.12 -2.392183230e+00 -2.392183230e+00 -2.107428745e+00 -2.107428745e+00 -1.590133686e+00 -1.590133686e+00 -1.680055021e+00 -1.680055021e+00 2.14 -2.447121050e+00 -2.447121050e+00 -2.284442039e+00 -2.284442039e+00 -1.631876695e+00 -1.631876695e+00 -1.874410889e+00 -1.874410889e+00 2.16 -2.492928440e+00 -2.492928440e+00 -2.444711002e+00 -2.444711002e+00 -1.670087688e+00 -1.670087688e+00 -2.047130746e+00 -2.047130746e+00 2.18 -2.532108716e+00 -2.532108716e+00 -2.588314559e+00 -2.588314559e+00 -1.703181139e+00 -1.703181139e+00 -2.201077501e+00 -2.201077501e+00 2.20 -2.565807238e+00 -2.565807238e+00 -2.714833329e+00 -2.714833329e+00 -1.729635318e+00 -1.729635318e+00 -2.338929342e+00 -2.338929342e+00 2.22 -2.594313531e+00 -2.594313531e+00 -2.823425794e+00 -2.823425794e+00 -1.747950080e+00 -1.747950080e+00 -2.463190867e+00 -2.463190867e+00 2.24 -2.617746575e+00 -2.617746575e+00 -2.913768329e+00 -2.913768329e+00 -1.757202014e+00 -1.757202014e+00 -2.576417231e+00 -2.576417231e+00 2.26 -2.636008510e+00 -2.636008510e+00 -2.987892243e+00 -2.987892243e+00 -1.758861849e+00 -1.758861849e+00 -2.680485303e+00 -2.680485303e+00 2.28 -2.648923744e+00 -2.648923744e+00 -3.048559604e+00 -3.048559604e+00 -1.755155696e+00 -1.755155696e+00 -2.776074911e+00 -2.776074911e+00 2.30 -2.656361355e+00 -2.656361355e+00 -3.098529235e+00 -3.098529235e+00 -1.748325594e+00 -1.748325594e+00 -2.863418308e+00 -2.863418308e+00 2.32 -2.658320347e+00 -2.658320347e+00 -3.140551805e+00 -3.140551805e+00 -1.740623475e+00 -1.740623475e+00 -2.942591897e+00 -2.942591897e+00 2.34 -2.655688898e+00 -2.655688898e+00 -3.177374783e+00 -3.177374783e+00 -1.734317005e+00 -1.734317005e+00 -3.013606545e+00 -3.013606545e+00 2.36 -2.649548768e+00 -2.649548768e+00 -3.210611549e+00 -3.210611549e+00 -1.730546257e+00 -1.730546257e+00 -3.076578735e+00 -3.076578735e+00 2.38 -2.640864680e+00 -2.640864680e+00 -3.239832435e+00 -3.239832435e+00 -1.728457092e+00 -1.728457092e+00 -3.131849208e+00 -3.131849208e+00 2.40 -2.630298693e+00 -2.630298693e+00 -3.264141584e+00 -3.264141584e+00 -1.726970680e+00 -1.726970680e+00 -3.179369653e+00 -3.179369653e+00 2.42 -2.618388444e+00 -2.618388444e+00 -3.282570591e+00 -3.282570591e+00 -1.724985193e+00 -1.724985193e+00 -3.219120836e+00 -3.219120836e+00 2.44 -2.605506199e+00 -2.605506199e+00 -3.294153783e+00 -3.294153783e+00 -1.721409436e+00 -1.721409436e+00 -3.251013682e+00 -3.251013682e+00 2.46 -2.591414485e+00 -2.591414485e+00 -3.297903025e+00 -3.297903025e+00 -1.715135914e+00 -1.715135914e+00 -3.274743982e+00 -3.274743982e+00 2.48 -2.575217070e+00 -2.575217070e+00 -3.293470674e+00 -3.293470674e+00 -1.705707294e+00 -1.705707294e+00 -3.290005386e+00 -3.290005386e+00 2.50 -2.555977975e+00 -2.555977975e+00 -3.281146432e+00 -3.281146432e+00 -1.693303670e+00 -1.693303670e+00 -3.296885072e+00 -3.296885072e+00 2.52 -2.532764066e+00 -2.532764066e+00 -3.261437262e+00 -3.261437262e+00 -1.678129751e+00 -1.678129751e+00 -3.295960699e+00 -3.295960699e+00 2.54 -2.504645572e+00 -2.504645572e+00 -3.235038926e+00 -3.235038926e+00 -1.660390315e+00 -1.660390315e+00 -3.287868960e+00 -3.287868960e+00 2.56 -2.470691994e+00 -2.470691994e+00 -3.202647775e+00 -3.202647775e+00 -1.640290189e+00 -1.640290189e+00 -3.273204111e+00 -3.273204111e+00 2.58 -2.430186017e+00 -2.430186017e+00 -3.164852536e+00 -3.164852536e+00 -1.618034220e+00 -1.618034220e+00 -3.252561854e+00 -3.252561854e+00 2.60 -2.383869922e+00 -2.383869922e+00 -3.122216572e+00 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-2.747781765e+00 -1.388081837e+00 -1.388081837e+00 -2.927233325e+00 -2.927233325e+00 2.76 -1.977349984e+00 -1.977349984e+00 -2.688529148e+00 -2.688529148e+00 -1.356207802e+00 -1.356207802e+00 -2.871328203e+00 -2.871328203e+00 2.78 -1.933391257e+00 -1.933391257e+00 -2.628356363e+00 -2.628356363e+00 -1.324331805e+00 -1.324331805e+00 -2.813584157e+00 -2.813584157e+00 2.80 -1.889897193e+00 -1.889897193e+00 -2.567369455e+00 -2.567369455e+00 -1.292654456e+00 -1.292654456e+00 -2.754522486e+00 -2.754522486e+00 2.82 -1.846201299e+00 -1.846201299e+00 -2.505693373e+00 -2.505693373e+00 -1.261392564e+00 -1.261392564e+00 -2.694718748e+00 -2.694718748e+00 2.84 -1.801627368e+00 -1.801627368e+00 -2.443560044e+00 -2.443560044e+00 -1.230775430e+00 -1.230775430e+00 -2.634503517e+00 -2.634503517e+00 2.86 -1.755962226e+00 -1.755962226e+00 -2.381444320e+00 -2.381444320e+00 -1.201021957e+00 -1.201021957e+00 -2.574069088e+00 -2.574069088e+00 2.88 -1.709379581e+00 -1.709379581e+00 -2.319826172e+00 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