# 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 = Cr2FeMn # 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 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 2.061166603e+04 2.061166603e+04 1.02 1.892332191e+04 1.892332191e+04 1.04 1.737468248e+04 1.737468248e+04 1.06 1.595678196e+04 1.595678196e+04 1.08 1.465743645e+04 1.465743645e+04 1.10 1.346251456e+04 1.346251456e+04 1.12 1.236097854e+04 1.236097854e+04 1.14 1.134386016e+04 1.134386016e+04 1.16 1.040382391e+04 1.040382391e+04 1.18 9.535336591e+03 9.535336591e+03 1.20 8.732792480e+03 8.732792480e+03 1.22 7.989460592e+03 7.989460592e+03 1.24 7.300111795e+03 7.300111795e+03 1.26 6.660031169e+03 6.660031169e+03 1.28 6.064700781e+03 6.064700781e+03 1.30 5.510192427e+03 5.510192427e+03 1.32 4.993157980e+03 4.993157980e+03 1.34 4.511680807e+03 4.511680807e+03 1.36 4.065255359e+03 4.065255359e+03 1.38 3.652579996e+03 3.652579996e+03 1.40 3.269719936e+03 3.269719936e+03 1.42 2.912839686e+03 2.912839686e+03 1.44 2.579706735e+03 2.579706735e+03 1.46 2.268608087e+03 2.268608087e+03 1.48 1.977748803e+03 1.977748803e+03 1.50 1.705554966e+03 1.705554966e+03 1.52 1.450663610e+03 1.450663610e+03 1.54 1.212531730e+03 1.212531730e+03 1.56 9.920495947e+02 9.920495947e+02 1.58 7.925069205e+02 7.925069205e+02 1.60 6.316845964e+02 6.316845964e+02 1.62 5.038782670e+02 5.038782670e+02 1.64 4.021664240e+02 4.021664240e+02 1.66 3.212516942e+02 3.212516942e+02 1.68 2.569017195e+02 2.569017195e+02 1.70 2.056119101e+02 2.056119101e+02 1.72 1.645898112e+02 1.645898112e+02 1.74 1.316903788e+02 1.316903788e+02 1.76 1.052646099e+02 1.052646099e+02 1.78 8.402288025e+01 8.402288025e+01 1.80 6.694794061e+01 6.694794061e+01 1.82 5.323353178e+01 5.323353178e+01 1.84 4.221902895e+01 4.221902895e+01 1.86 3.336272252e+01 3.336272252e+01 1.88 2.623625314e+01 2.623625314e+01 1.90 2.050124844e+01 2.050124844e+01 1.92 1.588686376e+01 1.588686376e+01 1.94 1.217435401e+01 1.217435401e+01 1.96 9.185988766e+00 9.185988766e+00 1.98 6.776913353e+00 6.776913353e+00 2.00 4.828653712e+00 4.828653712e+00 2.02 3.245271135e+00 3.245271135e+00 2.04 1.954843972e+00 1.954843972e+00 2.06 9.007644016e-01 9.007644016e-01 2.08 3.762902832e-02 3.762902832e-02 2.10 -6.711490886e-01 -6.711490886e-01 2.12 -1.254716820e+00 -1.254716820e+00 2.14 -1.735600249e+00 -1.735600249e+00 2.16 -2.131182859e+00 -2.131182859e+00 2.18 -2.455580174e+00 -2.455580174e+00 2.20 -2.720057452e+00 -2.720057452e+00 2.22 -2.933190777e+00 -2.933190777e+00 2.24 -3.101780741e+00 -3.101780741e+00 2.26 -3.232397595e+00 -3.232397595e+00 2.28 -3.331136473e+00 -3.331136473e+00 2.30 -3.403899246e+00 -3.403899246e+00 2.32 -3.456954720e+00 -3.456954720e+00 2.34 -3.496946636e+00 -3.496946636e+00 2.36 -3.529154827e+00 -3.529154827e+00 2.38 -3.555655615e+00 -3.555655615e+00 2.40 -3.576251019e+00 -3.576251019e+00 2.42 -3.589982176e+00 -3.589982176e+00 2.44 -3.596122471e+00 -3.596122471e+00 2.46 -3.594424824e+00 -3.594424824e+00 2.48 -3.585253152e+00 -3.585253152e+00 2.50 -3.569258742e+00 -3.569258742e+00 2.52 -3.547053067e+00 -3.547053067e+00 2.54 -3.519210107e+00 -3.519210107e+00 2.56 -3.486270391e+00 -3.486270391e+00 2.58 -3.448648801e+00 -3.448648801e+00 2.60 -3.406723150e+00 -3.406723150e+00 2.62 -3.361069070e+00 -3.361069070e+00 2.64 -3.312309307e+00 -3.312309307e+00 2.66 -3.261088287e+00 -3.261088287e+00 2.68 -3.208035791e+00 -3.208035791e+00 2.70 -3.153669144e+00 -3.153669144e+00 2.72 -3.098357208e+00 -3.098357208e+00 2.74 -3.042361428e+00 -3.042361428e+00 2.76 -2.985880217e+00 -2.985880217e+00 2.78 -2.929094483e+00 -2.929094483e+00 2.80 -2.872202363e+00 -2.872202363e+00 2.82 -2.815418303e+00 -2.815418303e+00 2.84 -2.758924285e+00 -2.758924285e+00 2.86 -2.702897552e+00 -2.702897552e+00 2.88 -2.647510417e+00 -2.647510417e+00 2.90 -2.592914150e+00 -2.592914150e+00 2.92 -2.539096243e+00 -2.539096243e+00 2.94 -2.485941474e+00 -2.485941474e+00 2.96 -2.433305944e+00 -2.433305944e+00 2.98 -2.381009528e+00 -2.381009528e+00 3.00 -2.328977462e+00 -2.328977462e+00 3.02 -2.277232722e+00 -2.277232722e+00 3.04 -2.225802649e+00 -2.225802649e+00 3.06 -2.174710018e+00 -2.174710018e+00 3.08 -2.123971583e+00 -2.123971583e+00 3.10 -2.073551792e+00 -2.073551792e+00 3.12 -2.023351501e+00 -2.023351501e+00 3.14 -1.973264880e+00 -1.973264880e+00 3.16 -1.923182383e+00 -1.923182383e+00 3.18 -1.873046903e+00 -1.873046903e+00 3.20 -1.822968433e+00 -1.822968433e+00 3.22 -1.773090806e+00 -1.773090806e+00 3.24 -1.723569335e+00 -1.723569335e+00 3.26 -1.674586690e+00 -1.674586690e+00 3.28 -1.626372859e+00 -1.626372859e+00 3.30 -1.579177401e+00 -1.579177401e+00 3.32 -1.533161007e+00 -1.533161007e+00 3.34 -1.488443911e+00 -1.488443911e+00 3.36 -1.445078536e+00 -1.445078536e+00 3.38 -1.403013916e+00 -1.403013916e+00 3.40 -1.362127287e+00 -1.362127287e+00 3.42 -1.322276436e+00 -1.322276436e+00 3.44 -1.283347152e+00 -1.283347152e+00 3.46 -1.245243025e+00 -1.245243025e+00 3.48 -1.207870672e+00 -1.207870672e+00 3.50 -1.171151880e+00 -1.171151880e+00 3.52 -1.135009648e+00 -1.135009648e+00 3.54 -1.099360516e+00 -1.099360516e+00 3.56 -1.064112941e+00 -1.064112941e+00 3.58 -1.029165406e+00 -1.029165406e+00 3.60 -9.944079261e-01 -9.944079261e-01 3.62 -9.597674259e-01 -9.597674259e-01 3.64 -9.251936106e-01 -9.251936106e-01 3.66 -8.906213662e-01 -8.906213662e-01 3.68 -8.559732478e-01 -8.559732478e-01 3.70 -8.211689192e-01 -8.211689192e-01 3.72 -7.861454389e-01 -7.861454389e-01 3.74 -7.509005641e-01 -7.509005641e-01 3.76 -7.155428880e-01 -7.155428880e-01 3.78 -6.803308092e-01 -6.803308092e-01 3.80 -6.457049588e-01 -6.457049588e-01 3.82 -6.122579060e-01 -6.122579060e-01 3.84 -5.806467007e-01 -5.806467007e-01 3.86 -5.514463865e-01 -5.514463865e-01 3.88 -5.249962813e-01 -5.249962813e-01 3.90 -5.011917855e-01 -5.011917855e-01 3.92 -4.797863891e-01 -4.797863891e-01 3.94 -4.605630012e-01 -4.605630012e-01 3.96 -4.430839346e-01 -4.430839346e-01 3.98 -4.269739331e-01 -4.269739331e-01 4.00 -4.120030234e-01 -4.120030234e-01 4.02 -3.981298530e-01 -3.981298530e-01 4.04 -3.852797775e-01 -3.852797775e-01 4.06 -3.733772781e-01 -3.733772781e-01 4.08 -3.623650762e-01 -3.623650762e-01 4.10 -3.521837093e-01 -3.521837093e-01 4.12 -3.427534601e-01 -3.427534601e-01 4.14 -3.339933275e-01 -3.339933275e-01 4.16 -3.258306798e-01 -3.258306798e-01 4.18 -3.182043357e-01 -3.182043357e-01 4.20 -3.110584428e-01 -3.110584428e-01 4.22 -3.043397283e-01 -3.043397283e-01 4.24 -2.979989380e-01 -2.979989380e-01 4.26 -2.919881982e-01 -2.919881982e-01 4.28 -2.862423006e-01 -2.862423006e-01 4.30 -2.807218802e-01 -2.807218802e-01 4.32 -2.754073933e-01 -2.754073933e-01 4.34 -2.702705450e-01 -2.702705450e-01 4.36 -2.652709521e-01 -2.652709521e-01 4.38 -2.603653726e-01 -2.603653726e-01 4.40 -2.555057272e-01 -2.555057272e-01 4.42 -2.506408701e-01 -2.506408701e-01 4.44 -2.457219399e-01 -2.457219399e-01 4.46 -2.406877684e-01 -2.406877684e-01 4.48 -2.354841152e-01 -2.354841152e-01 4.50 -2.300793647e-01 -2.300793647e-01 4.52 -2.244539270e-01 -2.244539270e-01 4.54 -2.185896511e-01 -2.185896511e-01 4.56 -2.124705500e-01 -2.124705500e-01 4.58 -2.060187809e-01 -2.060187809e-01 4.60 -1.992370060e-01 -1.992370060e-01 4.62 -1.922361452e-01 -1.922361452e-01 4.64 -1.851797370e-01 -1.851797370e-01 4.66 -1.782901482e-01 -1.782901482e-01 4.68 -1.718234995e-01 -1.718234995e-01 4.70 -1.660100651e-01 -1.660100651e-01 4.72 -1.609858996e-01 -1.609858996e-01 4.74 -1.567579815e-01 -1.567579815e-01 4.76 -1.532814200e-01 -1.532814200e-01 4.78 -1.503821512e-01 -1.503821512e-01 4.80 -1.478104665e-01 -1.478104665e-01 4.82 -1.453743387e-01 -1.453743387e-01 4.84 -1.429464624e-01 -1.429464624e-01 4.86 -1.404577251e-01 -1.404577251e-01 4.88 -1.378747459e-01 -1.378747459e-01 4.90 -1.351741876e-01 -1.351741876e-01 4.92 -1.323397668e-01 -1.323397668e-01 4.94 -1.293607471e-01 -1.293607471e-01 4.96 -1.262304798e-01 -1.262304798e-01 4.98 -1.229451136e-01 -1.229451136e-01 5.00 -1.195024281e-01 -1.195024281e-01 5.02 -1.159007499e-01 -1.159007499e-01 5.04 -1.121379078e-01 -1.121379078e-01 5.06 -1.081910734e-01 -1.081910734e-01 5.08 -1.040619610e-01 -1.040619610e-01 5.10 -9.977671695e-02 -9.977671695e-02 5.12 -9.535160070e-02 -9.535160070e-02 5.14 -9.079337355e-02 -9.079337355e-02 5.16 -8.609956921e-02 -8.609956921e-02 5.18 -8.125877955e-02 -8.125877955e-02 5.20 -7.625119432e-02 -7.625119432e-02 5.22 -7.104980477e-02 -7.104980477e-02 5.24 -6.562293553e-02 -6.562293553e-02 5.26 -5.993909340e-02 -5.993909340e-02 5.28 -5.397540676e-02 -5.397540676e-02 5.30 -4.773086265e-02 -4.773086265e-02 5.32 -4.124449419e-02 -4.124449419e-02 5.34 -3.461577592e-02 -3.461577592e-02 5.36 -2.801949069e-02 -2.801949069e-02 5.38 -2.170239908e-02 -2.170239908e-02 5.40 -1.595004484e-02 -1.595004484e-02 5.42 -1.102490328e-02 -1.102490328e-02 5.44 -7.097842172e-03 -7.097842172e-03 5.46 -4.205806327e-03 -4.205806327e-03 5.48 -2.255539522e-03 -2.255539522e-03 5.50 -1.065871507e-03 -1.065871507e-03 5.52 -4.234644472e-04 -4.234644472e-04 5.54 -1.290816480e-04 -1.290816480e-04 5.56 -2.446767768e-05 -2.446767768e-05 5.58 -1.464808577e-06 -1.464808577e-06 5.60 -8.313177937e-12 -8.240860157e-12 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00