# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Ahn-H-H-Hur-J-Xu-G-Ko-W-S--Mg-Sc # implementation = 2026--Ahn-H-H--Mg-Sc--LAMMPS--ipr1 # composition = MgSc # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 1.016472815e+02 1.016472815e+02 1.015581879e+02 1.015581879e+02 nan nan 0.80 nan nan nan nan 9.743924845e+01 9.743924845e+01 9.735121622e+01 9.735121622e+01 nan nan 0.82 nan nan nan nan 9.338572478e+01 9.338572478e+01 9.329881063e+01 9.329881063e+01 nan nan 0.84 nan nan nan nan 8.948170241e+01 8.948170241e+01 8.939595790e+01 8.939595790e+01 nan nan 0.86 nan nan nan nan 8.572230430e+01 8.572230430e+01 8.563777610e+01 8.563777610e+01 nan nan 0.88 nan nan nan nan 8.210278310e+01 8.210278310e+01 8.201951317e+01 8.201951317e+01 nan nan 0.90 1.199819533e+02 1.199819533e+02 nan nan 7.861851949e+01 7.861851949e+01 7.853654534e+01 7.853654534e+01 nan nan 0.92 1.149216636e+02 1.149216636e+02 nan nan 7.526502046e+01 7.526502046e+01 7.518437540e+01 7.518437540e+01 nan nan 0.94 1.100513598e+02 1.100513598e+02 nan nan 7.203791747e+01 7.203791747e+01 7.195863077e+01 7.195863077e+01 nan nan 0.96 1.053646662e+02 1.053646662e+02 nan nan 6.893296435e+01 6.893296435e+01 6.885506152e+01 6.885506152e+01 nan nan 0.98 1.008553876e+02 1.008553876e+02 2.175733975e+02 2.175733975e+02 6.594603534e+01 6.594603534e+01 6.586953828e+01 6.586953828e+01 nan nan 1.00 9.651750616e+01 9.651750616e+01 2.074393361e+02 2.074393361e+02 6.307312281e+01 6.307312281e+01 6.299805005e+01 6.299805005e+01 1.967996784e+02 1.967996784e+02 1.02 9.234517818e+01 9.234517818e+01 1.977442562e+02 1.977442562e+02 6.031033514e+01 6.031033514e+01 6.023670198e+01 6.023670198e+01 1.879447427e+02 1.879447427e+02 1.04 8.833273054e+01 8.833273054e+01 1.884698889e+02 1.884698889e+02 5.765389438e+01 5.765389438e+01 5.758171312e+01 5.758171312e+01 1.794483580e+02 1.794483580e+02 1.06 8.447465732e+01 8.447465732e+01 1.795987056e+02 1.795987056e+02 5.510013398e+01 5.510013398e+01 5.502941407e+01 5.502941407e+01 1.712978189e+02 1.712978189e+02 1.08 8.076561628e+01 8.076561628e+01 1.711138886e+02 1.711138886e+02 5.264549647e+01 5.264549647e+01 5.257624468e+01 5.257624468e+01 1.634808724e+02 1.634808724e+02 1.10 7.720042535e+01 7.720042535e+01 1.629993026e+02 1.629993026e+02 5.028653109e+01 5.028653109e+01 5.021875167e+01 5.021875167e+01 1.559856784e+02 1.559856784e+02 1.12 7.377405911e+01 7.377405911e+01 1.552394681e+02 1.552394681e+02 4.801989145e+01 4.801989145e+01 4.795358631e+01 4.795358631e+01 1.488007731e+02 1.488007731e+02 1.14 7.048164523e+01 7.048164523e+01 1.478195345e+02 1.478195345e+02 4.584233317e+01 4.584233317e+01 4.577750199e+01 4.577750199e+01 1.419150369e+02 1.419150369e+02 1.16 6.731846094e+01 6.731846094e+01 1.407252561e+02 1.407252561e+02 4.375071155e+01 4.375071155e+01 4.368735194e+01 4.368735194e+01 1.353176662e+02 1.353176662e+02 1.18 6.427992951e+01 6.427992951e+01 1.339429670e+02 1.339429670e+02 4.174197915e+01 4.174197915e+01 4.168008680e+01 4.168008680e+01 1.289981509e+02 1.289981509e+02 1.20 6.136161676e+01 6.136161676e+01 1.274595586e+02 1.274595586e+02 3.981318353e+01 3.981318353e+01 3.975275232e+01 3.975275232e+01 1.229462559e+02 1.229462559e+02 1.22 5.855922753e+01 5.855922753e+01 1.212624573e+02 1.212624573e+02 3.796146489e+01 3.796146489e+01 3.790248703e+01 3.790248703e+01 1.171520073e+02 1.171520073e+02 1.24 5.586860226e+01 5.586860226e+01 1.153396028e+02 1.153396028e+02 3.618405377e+01 3.618405377e+01 3.612651990e+01 3.612651990e+01 1.116056834e+02 1.116056834e+02 1.26 5.328571357e+01 5.328571357e+01 1.096794281e+02 1.096794281e+02 3.447826877e+01 3.447826877e+01 3.442216811e+01 3.442216811e+01 1.062978090e+02 1.062978090e+02 1.28 5.080666286e+01 5.080666286e+01 1.042708393e+02 1.042708393e+02 3.284151431e+01 3.284151431e+01 3.278683473e+01 3.278683473e+01 1.012191529e+02 1.012191529e+02 1.30 4.842767696e+01 4.842767696e+01 9.910319712e+01 9.910319712e+01 3.127127838e+01 3.127127838e+01 3.121800652e+01 3.121800652e+01 9.636072771e+01 9.636072771e+01 1.32 4.614510484e+01 4.614510484e+01 9.416629816e+01 9.416629816e+01 2.976513035e+01 2.976513035e+01 2.971325173e+01 2.971325173e+01 9.171379189e+01 9.171379189e+01 1.34 4.395541436e+01 4.395541436e+01 8.945035792e+01 8.945035792e+01 2.832071879e+01 2.832071879e+01 2.827021789e+01 2.827021789e+01 8.726985238e+01 8.726985238e+01 1.36 4.185518904e+01 4.185518904e+01 8.494599376e+01 8.494599376e+01 2.693576935e+01 2.693576935e+01 2.688662971e+01 2.688662971e+01 8.302066803e+01 8.302066803e+01 1.38 3.984112492e+01 3.984112492e+01 8.064420883e+01 8.064420883e+01 2.560808265e+01 2.560808265e+01 2.556028693e+01 2.556028693e+01 7.895825285e+01 7.895825285e+01 1.40 3.791002746e+01 3.791002746e+01 7.653637655e+01 7.653637655e+01 2.433553219e+01 2.433553219e+01 2.428906229e+01 2.428906229e+01 7.507487889e+01 7.507487889e+01 1.42 3.605880845e+01 3.605880845e+01 7.261422574e+01 7.261422574e+01 2.311606235e+01 2.311606235e+01 2.307089947e+01 2.307089947e+01 7.136307832e+01 7.136307832e+01 1.44 3.428448309e+01 3.428448309e+01 6.886982631e+01 6.886982631e+01 2.194768636e+01 2.194768636e+01 2.190381107e+01 2.190381107e+01 6.781564444e+01 6.781564444e+01 1.46 3.258416695e+01 3.258416695e+01 6.529557556e+01 6.529557556e+01 2.082848438e+01 2.082848438e+01 2.078587668e+01 2.078587668e+01 6.442563162e+01 6.442563162e+01 1.48 3.095507316e+01 3.095507316e+01 6.188418496e+01 6.188418496e+01 1.975660154e+01 1.975660154e+01 1.971524094e+01 1.971524094e+01 6.118635398e+01 6.118635398e+01 1.50 2.939450955e+01 2.939450955e+01 5.862866746e+01 5.862866746e+01 1.873024606e+01 1.873024606e+01 1.869011165e+01 1.869011165e+01 5.809138286e+01 5.809138286e+01 1.52 2.789987590e+01 2.789987590e+01 5.552232537e+01 5.552232537e+01 1.774768743e+01 1.774768743e+01 1.770875791e+01 1.770875791e+01 5.513454318e+01 5.513454318e+01 1.54 2.646866121e+01 2.646866121e+01 5.255873866e+01 5.255873866e+01 1.680725458e+01 1.680725458e+01 1.676950836e+01 1.676950836e+01 5.230990878e+01 5.230990878e+01 1.56 2.509844104e+01 2.509844104e+01 4.973175368e+01 4.973175368e+01 1.590733411e+01 1.590733411e+01 1.587074932e+01 1.587074932e+01 4.961179672e+01 4.961179672e+01 1.58 2.378687494e+01 2.378687494e+01 4.703547248e+01 4.703547248e+01 1.504636859e+01 1.504636859e+01 1.501092313e+01 1.501092313e+01 4.703476103e+01 4.703476103e+01 1.60 2.253170390e+01 2.253170390e+01 4.446424237e+01 4.446424237e+01 1.422285484e+01 1.422285484e+01 1.418852646e+01 1.418852646e+01 4.457358562e+01 4.457358562e+01 1.62 2.133074785e+01 2.133074785e+01 4.201264600e+01 4.201264600e+01 1.343534227e+01 1.343534227e+01 1.340210859e+01 1.340210859e+01 4.222327680e+01 4.222327680e+01 1.64 2.018190328e+01 2.018190328e+01 3.967549187e+01 3.967549187e+01 1.268243129e+01 1.268243129e+01 1.265026985e+01 1.265026985e+01 3.997905555e+01 3.997905555e+01 1.66 1.908314084e+01 1.908314084e+01 3.744780506e+01 3.744780506e+01 1.196277175e+01 1.196277175e+01 1.193166002e+01 1.193166002e+01 3.783634936e+01 3.783634936e+01 1.68 1.803250305e+01 1.803250305e+01 3.532481855e+01 3.532481855e+01 1.127506134e+01 1.127506134e+01 1.124497681e+01 1.124497681e+01 3.579078419e+01 3.579078419e+01 1.70 1.702810206e+01 1.702810206e+01 3.330196464e+01 3.330196464e+01 1.061804416e+01 1.061804416e+01 1.058896433e+01 1.058896433e+01 3.383817626e+01 3.383817626e+01 1.72 1.606811742e+01 1.606811742e+01 3.137486694e+01 3.137486694e+01 9.990509214e+00 9.990509214e+00 9.962411632e+00 9.962411632e+00 3.197452400e+01 3.197452400e+01 1.74 1.515079398e+01 1.515079398e+01 2.953933252e+01 2.953933252e+01 9.391289008e+00 9.391289008e+00 9.364151312e+00 9.364151312e+00 3.019600008e+01 3.019600008e+01 1.76 1.427443978e+01 1.427443978e+01 2.779134445e+01 2.779134445e+01 8.819258148e+00 8.819258148e+00 8.793058083e+00 8.793058083e+00 2.849894369e+01 2.849894369e+01 1.78 1.343742403e+01 1.343742403e+01 2.612705460e+01 2.612705460e+01 8.273331989e+00 8.273331989e+00 8.248047437e+00 8.248047437e+00 2.687985302e+01 2.687985302e+01 1.80 1.263817514e+01 1.263817514e+01 2.454277676e+01 2.454277676e+01 7.752465328e+00 7.752465328e+00 7.728074327e+00 7.728074327e+00 2.533537800e+01 2.533537800e+01 1.82 1.187517879e+01 1.187517879e+01 2.303498003e+01 2.303498003e+01 7.255651110e+00 7.255651110e+00 7.232131880e+00 7.232131880e+00 2.386231331e+01 2.386231331e+01 1.84 1.114697605e+01 1.114697605e+01 2.160028242e+01 2.160028242e+01 6.781919189e+00 6.781919189e+00 6.759250149e+00 6.759250149e+00 2.245759173e+01 2.245759173e+01 1.86 1.045216158e+01 1.045216158e+01 2.023544480e+01 2.023544480e+01 6.330335114e+00 6.330335114e+00 6.308494898e+00 6.308494898e+00 2.111827774e+01 2.111827774e+01 1.88 9.789381835e+00 9.789381835e+00 1.893736502e+01 1.893736502e+01 5.899998945e+00 5.899998945e+00 5.878966423e+00 5.878966423e+00 1.984156144e+01 1.984156144e+01 1.90 9.157333365e+00 9.157333365e+00 1.770307229e+01 1.770307229e+01 5.490044110e+00 5.490044110e+00 5.469798402e+00 5.469798402e+00 1.862475278e+01 1.862475278e+01 1.92 8.554761132e+00 8.554761132e+00 1.652972177e+01 1.652972177e+01 5.099636291e+00 5.099636291e+00 5.080156779e+00 5.080156779e+00 1.746527606e+01 1.746527606e+01 1.94 7.980456883e+00 7.980456883e+00 1.541458943e+01 1.541458943e+01 4.727972339e+00 4.727972339e+00 4.709238680e+00 4.709238680e+00 1.636066470e+01 1.636066470e+01 1.96 7.433257578e+00 7.433257578e+00 1.435506704e+01 1.435506704e+01 4.374279223e+00 4.374279223e+00 4.356271361e+00 4.356271361e+00 1.530855630e+01 1.530855630e+01 1.98 6.912043857e+00 6.912043857e+00 1.334865740e+01 1.334865740e+01 4.037813011e+00 4.037813011e+00 4.020511186e+00 4.020511186e+00 1.430668795e+01 1.430668795e+01 2.00 6.415738545e+00 6.415738545e+00 1.239296980e+01 1.239296980e+01 3.717857874e+00 3.717857874e+00 3.701242632e+00 3.701242632e+00 1.335289180e+01 1.335289180e+01 2.02 5.943305216e+00 5.943305216e+00 1.148571558e+01 1.148571558e+01 3.413725128e+00 3.413725128e+00 3.397777330e+00 3.397777330e+00 1.244509080e+01 1.244509080e+01 2.04 5.493746787e+00 5.493746787e+00 1.062470392e+01 1.062470392e+01 3.124752299e+00 3.124752299e+00 3.109453124e+00 3.109453124e+00 1.158129477e+01 1.158129477e+01 2.06 5.066104160e+00 5.066104160e+00 9.807837833e+00 9.807837833e+00 2.850302217e+00 2.850302217e+00 2.835633172e+00 2.835633172e+00 1.075959651e+01 1.075959651e+01 2.08 4.659454906e+00 4.659454906e+00 9.033110227e+00 9.033110227e+00 2.589762138e+00 2.589762138e+00 2.575705061e+00 2.575705061e+00 9.978168327e+00 9.978168327e+00 2.10 4.272911982e+00 4.272911982e+00 8.298600209e+00 8.298600209e+00 2.342542893e+00 2.342542893e+00 2.329079957e+00 2.329079957e+00 9.235258491e+00 9.235258491e+00 2.12 3.905622498e+00 3.905622498e+00 7.602469503e+00 7.602469503e+00 2.108078060e+00 2.108078060e+00 2.095191777e+00 2.095191777e+00 8.529188073e+00 8.529188073e+00 2.14 3.556766511e+00 3.556766511e+00 6.942959016e+00 6.942959016e+00 1.885823167e+00 1.885823167e+00 1.873496391e+00 1.873496391e+00 7.858347825e+00 7.858347825e+00 2.16 3.225555865e+00 3.225555865e+00 6.318385543e+00 6.318385543e+00 1.675254915e+00 1.675254915e+00 1.663470845e+00 1.663470845e+00 7.221195248e+00 7.221195248e+00 2.18 2.911233063e+00 2.911233063e+00 5.727138616e+00 5.727138616e+00 1.475870427e+00 1.475870427e+00 1.464612605e+00 1.464612605e+00 6.616251795e+00 6.616251795e+00 2.20 2.613070174e+00 2.613070174e+00 5.167677467e+00 5.167677467e+00 1.287186520e+00 1.287186520e+00 1.276438836e+00 1.276438836e+00 6.042100208e+00 6.042100208e+00 2.22 2.330367778e+00 2.330367778e+00 4.638528119e+00 4.638528119e+00 1.108739003e+00 1.108739003e+00 1.098485692e+00 1.098485692e+00 5.497381974e+00 5.497381974e+00 2.24 2.062453943e+00 2.062453943e+00 4.138280603e+00 4.138280603e+00 9.400819900e-01 9.400819900e-01 9.303076331e-01 9.303076331e-01 4.980794910e+00 4.980794910e+00 2.26 1.808683232e+00 1.808683232e+00 3.665586276e+00 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