# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Kushnerov-O-I-Ryabtsev-S-I-Bashev-V-F--Co-Cr-Fe-Ni-Mn-Al # implementation = 2025--Kushnerov-O-I--Co-Cr-Fe-Ni-Mn-Al--LAMMPS--ipr1 # composition = AlFe # 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 2.577641410e+02 2.577641410e+02 nan nan 0.86 nan nan nan nan 2.346741122e+02 2.346741122e+02 nan nan 0.88 nan nan nan nan 2.139832956e+02 2.139832956e+02 nan nan 0.90 nan nan nan nan 1.954127343e+02 1.954127343e+02 nan nan 0.92 nan nan nan nan 1.783738011e+02 1.783738011e+02 nan nan 0.94 nan nan nan nan 1.632238800e+02 1.632238800e+02 nan nan 0.96 2.566940702e+02 2.566940702e+02 nan nan 1.493420777e+02 1.493420777e+02 nan nan 0.98 2.358190278e+02 2.358190278e+02 nan nan 1.364693212e+02 1.364693212e+02 nan nan 1.00 2.170429705e+02 2.170429705e+02 nan nan 1.251600500e+02 1.251600500e+02 nan nan 1.02 1.992156960e+02 1.992156960e+02 nan nan 1.145781766e+02 1.145781766e+02 nan nan 1.04 1.835069544e+02 1.835069544e+02 nan nan 1.048075639e+02 1.048075639e+02 nan nan 1.06 1.687525637e+02 1.687525637e+02 nan nan 9.613095419e+01 9.613095419e+01 nan nan 1.08 1.553336051e+02 1.553336051e+02 2.223705851e+02 2.223705851e+02 8.844245675e+01 8.844245675e+01 2.389109034e+02 2.389109034e+02 1.10 1.433350691e+02 1.433350691e+02 2.058476070e+02 2.058476070e+02 8.118866869e+01 8.118866869e+01 2.210987987e+02 2.210987987e+02 1.12 1.318256316e+02 1.318256316e+02 1.901692334e+02 1.901692334e+02 7.449370346e+01 7.449370346e+01 2.045663950e+02 2.045663950e+02 1.14 1.211941788e+02 1.211941788e+02 1.755966965e+02 1.755966965e+02 6.822249678e+01 6.822249678e+01 1.894007174e+02 1.894007174e+02 1.16 1.117331154e+02 1.117331154e+02 1.624513402e+02 1.624513402e+02 6.262342527e+01 6.262342527e+01 1.753828014e+02 1.753828014e+02 1.18 1.031502514e+02 1.031502514e+02 1.502048770e+02 1.502048770e+02 5.750419324e+01 5.750419324e+01 1.625412729e+02 1.625412729e+02 1.20 9.482754833e+01 9.482754833e+01 1.395022193e+02 1.395022193e+02 5.289010097e+01 5.289010097e+01 1.504739576e+02 1.504739576e+02 1.22 8.736215274e+01 8.736215274e+01 1.290181465e+02 1.290181465e+02 4.859352510e+01 4.859352510e+01 1.395977551e+02 1.395977551e+02 1.24 8.075599588e+01 8.075599588e+01 1.191772290e+02 1.191772290e+02 4.449269011e+01 4.449269011e+01 1.292675228e+02 1.292675228e+02 1.26 7.431271303e+01 7.431271303e+01 1.104250961e+02 1.104250961e+02 4.079386808e+01 4.079386808e+01 1.198910066e+02 1.198910066e+02 1.28 6.831784525e+01 6.831784525e+01 1.021238973e+02 1.021238973e+02 3.743379093e+01 3.743379093e+01 1.110865492e+02 1.110865492e+02 1.30 6.287514436e+01 6.287514436e+01 9.451940492e+01 9.451940492e+01 3.446482678e+01 3.446482678e+01 1.028188806e+02 1.028188806e+02 1.32 5.770680263e+01 5.770680263e+01 8.725750393e+01 8.725750393e+01 3.151341468e+01 3.151341468e+01 9.521173600e+01 9.521173600e+01 1.34 5.293945351e+01 5.293945351e+01 8.096383533e+01 8.096383533e+01 2.887268482e+01 2.887268482e+01 8.810900441e+01 8.810900441e+01 1.36 4.868322442e+01 4.868322442e+01 7.469070929e+01 7.469070929e+01 2.637175944e+01 2.637175944e+01 8.157772647e+01 8.157772647e+01 1.38 4.489370400e+01 4.489370400e+01 6.891516092e+01 6.891516092e+01 2.410782550e+01 2.410782550e+01 7.556464026e+01 7.556464026e+01 1.40 4.109757699e+01 4.109757699e+01 6.352478519e+01 6.352478519e+01 2.198793089e+01 2.198793089e+01 6.997082820e+01 6.997082820e+01 1.42 3.773991850e+01 3.773991850e+01 5.852656916e+01 5.852656916e+01 2.003684874e+01 2.003684874e+01 6.477937537e+01 6.477937537e+01 1.44 3.448573370e+01 3.448573370e+01 5.428976662e+01 5.428976662e+01 1.844030797e+01 1.844030797e+01 5.978582950e+01 5.978582950e+01 1.46 3.161577992e+01 3.161577992e+01 5.025807441e+01 5.025807441e+01 1.707734415e+01 1.707734415e+01 5.522220876e+01 5.522220876e+01 1.48 2.882283199e+01 2.882283199e+01 4.619632998e+01 4.619632998e+01 1.550375387e+01 1.550375387e+01 5.112682659e+01 5.112682659e+01 1.50 2.646034167e+01 2.646034167e+01 4.242700629e+01 4.242700629e+01 1.405482970e+01 1.405482970e+01 4.712171955e+01 4.712171955e+01 1.52 2.405284004e+01 2.405284004e+01 3.908050195e+01 3.908050195e+01 1.272042050e+01 1.272042050e+01 4.350732718e+01 4.350732718e+01 1.54 2.210622957e+01 2.210622957e+01 3.609617441e+01 3.609617441e+01 1.163061592e+01 1.163061592e+01 4.003208683e+01 4.003208683e+01 1.56 2.002212045e+01 2.002212045e+01 3.303937088e+01 3.303937088e+01 1.048474846e+01 1.048474846e+01 3.681285163e+01 3.681285163e+01 1.58 1.813453741e+01 1.813453741e+01 3.025263843e+01 3.025263843e+01 9.480565763e+00 9.480565763e+00 3.390395490e+01 3.390395490e+01 1.60 1.635102370e+01 1.635102370e+01 2.761272387e+01 2.761272387e+01 8.503602312e+00 8.503602312e+00 3.114696246e+01 3.114696246e+01 1.62 1.470288504e+01 1.470288504e+01 2.516136076e+01 2.516136076e+01 7.603716378e+00 7.603716378e+00 2.848498611e+01 2.848498611e+01 1.64 1.317996789e+01 1.317996789e+01 2.288497729e+01 2.288497729e+01 6.774855049e+00 6.774855049e+00 2.601009739e+01 2.601009739e+01 1.66 1.177293216e+01 1.177293216e+01 2.091817323e+01 2.091817323e+01 6.011472545e+00 6.011472545e+00 2.370902201e+01 2.370902201e+01 1.68 1.047317952e+01 1.047317952e+01 1.907972693e+01 1.907972693e+01 5.377232566e+00 5.377232566e+00 2.166374054e+01 2.166374054e+01 1.70 9.565771562e+00 9.565771562e+00 1.723288582e+01 1.723288582e+01 4.723819585e+00 4.723819585e+00 1.985548096e+01 1.985548096e+01 1.72 8.432201440e+00 8.432201440e+00 1.551860165e+01 1.551860165e+01 4.122398626e+00 4.122398626e+00 1.798174201e+01 1.798174201e+01 1.74 7.386119259e+00 7.386119259e+00 1.407535491e+01 1.407535491e+01 3.716758658e+00 3.716758658e+00 1.633341615e+01 1.633341615e+01 1.76 6.561127456e+00 6.561127456e+00 1.258656748e+01 1.258656748e+01 3.195256450e+00 3.195256450e+00 1.470698719e+01 1.470698719e+01 1.78 5.659343119e+00 5.659343119e+00 1.120553037e+01 1.120553037e+01 2.715773769e+00 2.715773769e+00 1.339591103e+01 1.339591103e+01 1.80 4.828279671e+00 4.828279671e+00 9.924782781e+00 9.924782781e+00 2.275123295e+00 2.275123295e+00 1.197581329e+01 1.197581329e+01 1.82 4.115043338e+00 4.115043338e+00 8.933323393e+00 8.933323393e+00 1.870369684e+00 1.870369684e+00 1.070501701e+01 1.070501701e+01 1.84 3.406215033e+00 3.406215033e+00 7.817237085e+00 7.817237085e+00 1.498808176e+00 1.498808176e+00 9.476964472e+00 9.476964472e+00 1.86 2.754152290e+00 2.754152290e+00 7.060883198e+00 7.060883198e+00 1.296684707e+00 1.296684707e+00 8.437653064e+00 8.437653064e+00 1.88 2.154756634e+00 2.154756634e+00 6.081171991e+00 6.081171991e+00 9.729675965e-01 9.729675965e-01 7.372617448e+00 7.372617448e+00 1.90 1.752104605e+00 1.752104605e+00 5.174673058e+00 5.174673058e+00 6.764325507e-01 6.764325507e-01 6.478488592e+00 6.478488592e+00 1.92 1.235277817e+00 1.235277817e+00 4.336383484e+00 4.336383484e+00 4.050475166e-01 4.050475166e-01 5.608400513e+00 5.608400513e+00 1.94 7.614529492e-01 7.614529492e-01 3.637116860e+00 3.637116860e+00 2.324004684e-01 2.324004684e-01 4.749827034e+00 4.749827034e+00 1.96 3.275341362e-01 3.275341362e-01 2.915910951e+00 2.915910951e+00 1.211467452e-04 1.211467452e-04 4.005149031e+00 4.005149031e+00 1.98 -6.935097803e-02 -6.935097803e-02 2.250339748e+00 2.250339748e+00 -2.117939495e-01 -2.117939495e-01 3.266090257e+00 3.266090257e+00 2.00 -2.788429015e-01 -2.788429015e-01 1.636623108e+00 1.636623108e+00 -4.048599846e-01 -4.048599846e-01 2.582830189e+00 2.582830189e+00 2.02 -6.206827659e-01 -6.206827659e-01 1.071240627e+00 1.071240627e+00 -5.804789208e-01 -5.804789208e-01 1.951639693e+00 1.951639693e+00 2.04 -9.321103118e-01 -9.321103118e-01 5.509125689e-01 5.509125689e-01 -7.399484422e-01 -7.399484422e-01 1.541995493e+00 1.541995493e+00 2.06 -1.215320103e+00 -1.215320103e+00 7.258231743e-02 7.258231743e-02 -8.844701273e-01 -8.844701273e-01 9.921304845e-01 9.921304845e-01 2.08 -1.472351533e+00 -1.472351533e+00 -3.665997692e-01 -3.665997692e-01 -1.015156938e+00 -1.015156938e+00 4.855077175e-01 4.855077175e-01 2.10 -1.604083493e+00 -1.604083493e+00 -6.374440641e-01 -6.374440641e-01 -1.070780465e+00 -1.070780465e+00 4.513075172e-02 4.513075172e-02 2.12 -1.743377212e+00 -1.743377212e+00 -9.545562225e-01 -9.545562225e-01 -1.147367822e+00 -1.147367822e+00 -3.635173800e-01 -3.635173800e-01 2.14 -1.945036180e+00 -1.945036180e+00 -1.304670606e+00 -1.304670606e+00 -1.249007461e+00 -1.249007461e+00 -7.602697666e-01 -7.602697666e-01 2.16 -2.126462939e+00 -2.126462939e+00 -1.624312421e+00 -1.624312421e+00 -1.340040068e+00 -1.340040068e+00 -1.098945336e+00 -1.098945336e+00 2.18 -2.289137156e+00 -2.289137156e+00 -1.915563242e+00 -1.915563242e+00 -1.421260635e+00 -1.421260635e+00 -1.383619595e+00 -1.383619595e+00 2.20 -2.434435691e+00 -2.434435691e+00 -2.180366845e+00 -2.180366845e+00 -1.493406913e+00 -1.493406913e+00 -1.692767389e+00 -1.692767389e+00 2.22 -2.563639912e+00 -2.563639912e+00 -2.420538713e+00 -2.420538713e+00 -1.557163685e+00 -1.557163685e+00 -1.974770065e+00 -1.974770065e+00 2.24 -2.602446845e+00 -2.602446845e+00 -2.486783591e+00 -2.486783591e+00 -1.462175455e+00 -1.462175455e+00 -2.231457177e+00 -2.231457177e+00 2.26 -2.707926711e+00 -2.707926711e+00 -2.692606199e+00 -2.692606199e+00 -1.520952634e+00 -1.520952634e+00 -2.464539534e+00 -2.464539534e+00 2.28 -2.800322959e+00 -2.800322959e+00 -2.877907248e+00 -2.877907248e+00 -1.572463348e+00 -1.572463348e+00 -2.675617191e+00 -2.675617191e+00 2.30 -2.880618870e+00 -2.880618870e+00 -3.044112919e+00 -3.044112919e+00 -1.617258985e+00 -1.617258985e+00 -2.866186883e+00 -2.866186883e+00 2.32 -2.949730064e+00 -2.949730064e+00 -3.192556437e+00 -3.192556437e+00 -1.655852118e+00 -1.655852118e+00 -2.930207223e+00 -2.930207223e+00 2.34 -3.008509191e+00 -3.008509191e+00 -3.324484264e+00 -3.324484264e+00 -1.688719285e+00 -1.688719285e+00 -3.090869990e+00 -3.090869990e+00 2.36 -3.057750275e+00 -3.057750275e+00 -3.441061842e+00 -3.441061842e+00 -1.716303552e+00 -1.716303552e+00 -3.135062971e+00 -3.135062971e+00 2.38 -3.098192749e+00 -3.098192749e+00 -3.543378947e+00 -3.543378947e+00 -1.739016897e+00 -1.739016897e+00 -3.269087033e+00 -3.269087033e+00 2.40 -3.130525199e+00 -3.130525199e+00 -3.632454655e+00 -3.632454655e+00 -1.757242406e+00 -1.757242406e+00 -3.387975792e+00 -3.387975792e+00 2.42 -3.155388842e+00 -3.155388842e+00 -3.709241977e+00 -3.709241977e+00 -1.771336317e+00 -1.771336317e+00 -3.397863154e+00 -3.397863154e+00 2.44 -3.173380755e+00 -3.173380755e+00 -3.617028437e+00 -3.617028437e+00 -1.781629903e+00 -1.781629903e+00 -3.495532597e+00 -3.495532597e+00 2.46 -3.185056880e+00 -3.185056880e+00 -3.681349721e+00 -3.681349721e+00 -1.788431223e+00 -1.788431223e+00 -3.580663265e+00 -3.580663265e+00 2.48 -3.190934809e+00 -3.190934809e+00 -3.735317576e+00 -3.735317576e+00 -1.792026745e+00 -1.792026745e+00 -3.654143774e+00 -3.654143774e+00 2.50 -3.191496387e+00 -3.191496387e+00 -3.779694664e+00 -3.779694664e+00 -1.792682852e+00 -1.792682852e+00 -3.716806257e+00 -3.716806257e+00 2.52 -3.187190117e+00 -3.187190117e+00 -3.674509810e+00 -3.674509810e+00 -1.720304913e+00 -1.720304913e+00 -3.769429938e+00 -3.769429938e+00 2.54 -3.178433412e+00 -3.178433412e+00 -3.710297905e+00 -3.710297905e+00 -1.720056972e+00 -1.720056972e+00 -3.760253125e+00 -3.760253125e+00 2.56 -3.165614682e+00 -3.165614682e+00 -3.737990638e+00 -3.737990638e+00 -1.717306843e+00 -1.717306843e+00 -3.797983554e+00 -3.797983554e+00 2.58 -2.995170234e+00 -2.995170234e+00 -3.758201973e+00 -3.758201973e+00 -1.712268604e+00 -1.712268604e+00 -3.827552346e+00 -3.827552346e+00 2.60 -2.984098403e+00 -2.984098403e+00 -3.771506295e+00 -3.771506295e+00 -1.705141422e+00 -1.705141422e+00 -3.849568399e+00 -3.849568399e+00 2.62 -2.969472390e+00 -2.969472390e+00 -3.778440886e+00 -3.778440886e+00 -1.696110562e+00 -1.696110562e+00 -3.864601819e+00 -3.864601819e+00 2.64 -2.951611022e+00 -2.951611022e+00 -3.779508250e+00 -3.779508250e+00 -1.685348329e+00 -1.685348329e+00 -3.873186339e+00 -3.873186339e+00 2.66 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