# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti-Co # implementation = 2025--Sharifi-H--Fe-Ti-Co--LAMMPS--ipr1 # composition = CoFe # 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 6.159907749e+02 6.159907749e+02 nan nan 0.80 nan nan nan nan 5.628907949e+02 5.628907949e+02 nan nan 0.82 nan nan nan nan 5.149728286e+02 5.149728286e+02 nan nan 0.84 nan nan nan nan 4.716624121e+02 4.716624121e+02 nan nan 0.86 nan nan nan nan 4.324574688e+02 4.324574688e+02 nan nan 0.88 nan nan nan nan 3.969179924e+02 3.969179924e+02 nan nan 0.90 5.509999519e+02 5.509999519e+02 nan nan 3.646573775e+02 3.646573775e+02 nan nan 0.92 5.068507962e+02 5.068507962e+02 nan nan 3.353351077e+02 3.353351077e+02 nan nan 0.94 4.666752767e+02 4.666752767e+02 nan nan 3.086505522e+02 3.086505522e+02 nan nan 0.96 4.300719764e+02 4.300719764e+02 nan nan 2.843377032e+02 2.843377032e+02 nan nan 0.98 3.965082408e+02 3.965082408e+02 6.722814422e+02 6.722814422e+02 2.620428756e+02 2.620428756e+02 nan nan 1.00 3.635899801e+02 3.635899801e+02 6.120760885e+02 6.120760885e+02 2.401712428e+02 2.401712428e+02 7.027842930e+02 7.027842930e+02 1.02 3.313944365e+02 3.313944365e+02 5.543820364e+02 5.543820364e+02 2.187753594e+02 2.187753594e+02 6.412893785e+02 6.412893785e+02 1.04 3.005900915e+02 3.005900915e+02 5.000619022e+02 5.000619022e+02 1.983017818e+02 1.983017818e+02 5.822381087e+02 5.822381087e+02 1.06 2.715950528e+02 2.715950528e+02 4.496010458e+02 4.496010458e+02 1.790300099e+02 1.790300099e+02 5.263683039e+02 5.263683039e+02 1.08 2.446428543e+02 2.446428543e+02 4.032127459e+02 4.032127459e+02 1.611163726e+02 1.611163726e+02 4.742353397e+02 4.742353397e+02 1.10 2.198339699e+02 2.198339699e+02 3.609192690e+02 3.609192690e+02 1.446283866e+02 1.446283866e+02 4.261114890e+02 4.261114890e+02 1.12 1.971749486e+02 1.971749486e+02 3.226126745e+02 3.226126745e+02 1.295708631e+02 1.295708631e+02 3.820670619e+02 3.820670619e+02 1.14 1.766079583e+02 1.766079583e+02 2.881000496e+02 2.881000496e+02 1.159056171e+02 1.159056171e+02 3.420321199e+02 3.420321199e+02 1.16 1.580329106e+02 1.580329106e+02 2.571368194e+02 2.571368194e+02 1.035662299e+02 1.035662299e+02 3.058428657e+02 3.058428657e+02 1.18 1.413238331e+02 1.413238331e+02 2.294509128e+02 2.294509128e+02 9.246897447e+01 9.246897447e+01 2.732761477e+02 2.732761477e+02 1.20 1.263408363e+02 1.263408363e+02 2.047600032e+02 2.047600032e+02 8.252080225e+01 8.252080225e+01 2.440748357e+02 2.440748357e+02 1.22 1.129387052e+02 1.129387052e+02 1.827835128e+02 1.827835128e+02 7.362507887e+01 7.362507887e+01 2.179661865e+02 2.179661865e+02 1.24 1.009729248e+02 1.009729248e+02 1.632506911e+02 1.632506911e+02 6.568560720e+01 6.568560720e+01 1.946748649e+02 1.946748649e+02 1.26 9.030377293e+01 9.030377293e+01 1.459057810e+02 1.459057810e+02 5.860936126e+01 5.860936126e+01 1.739319252e+02 1.739319252e+02 1.28 8.079896514e+01 8.079896514e+01 1.305110491e+02 1.305110491e+02 5.230825374e+01 5.230825374e+01 1.554807539e+02 1.554807539e+02 1.30 7.233523394e+01 7.233523394e+01 1.168482761e+02 1.168482761e+02 4.670019259e+01 4.670019259e+01 1.390807613e+02 1.390807613e+02 1.32 6.479912927e+01 6.479912927e+01 1.047191526e+02 1.047191526e+02 4.170961742e+01 4.170961742e+01 1.245094179e+02 1.245094179e+02 1.34 5.808726390e+01 5.808726390e+01 9.394492312e+01 9.394492312e+01 3.726766555e+01 3.726766555e+01 1.115631008e+02 1.115631008e+02 1.36 5.210617471e+01 5.210617471e+01 8.436553427e+01 8.436553427e+01 3.331208146e+01 3.331208146e+01 1.000571032e+02 1.000571032e+02 1.38 4.677192221e+01 4.677192221e+01 7.583846852e+01 7.583846852e+01 2.978695141e+01 2.978695141e+01 8.982506586e+01 8.982506586e+01 1.40 4.200952792e+01 4.200952792e+01 6.823740723e+01 6.823740723e+01 2.664232968e+01 2.664232968e+01 8.071803635e+01 8.071803635e+01 1.42 3.775231677e+01 3.775231677e+01 6.145081883e+01 6.145081883e+01 2.383380177e+01 2.383380177e+01 7.260330298e+01 7.260330298e+01 1.44 3.394121342e+01 3.394121342e+01 5.538054179e+01 5.538054179e+01 2.132201725e+01 2.132201725e+01 6.536310775e+01 6.536310775e+01 1.46 3.052403463e+01 3.052403463e+01 4.994041044e+01 4.994041044e+01 1.907221853e+01 1.907221853e+01 5.889332060e+01 5.889332060e+01 1.48 2.745479764e+01 2.745479764e+01 4.505495096e+01 4.505495096e+01 1.705378019e+01 1.705378019e+01 5.310212473e+01 5.310212473e+01 1.50 2.469306168e+01 2.469306168e+01 4.065816737e+01 4.065816737e+01 1.523977006e+01 1.523977006e+01 4.790875077e+01 4.790875077e+01 1.52 2.220331392e+01 2.220331392e+01 3.669242916e+01 3.669242916e+01 1.360653996e+01 1.360653996e+01 4.324228531e+01 4.324228531e+01 1.54 1.995440272e+01 1.995440272e+01 3.310746028e+01 3.310746028e+01 1.213334798e+01 1.213334798e+01 3.904056399e+01 3.904056399e+01 1.56 1.791902228e+01 1.791902228e+01 2.985943047e+01 2.985943047e+01 1.080201495e+01 1.080201495e+01 3.524915711e+01 3.524915711e+01 1.58 1.607324832e+01 1.607324832e+01 2.691014507e+01 2.691014507e+01 9.596614960e+00 9.596614960e+00 3.182045093e+01 3.182045093e+01 1.60 1.439612186e+01 1.439612186e+01 2.422632573e+01 2.422632573e+01 8.503197964e+00 8.503197964e+00 2.871282139e+01 2.871282139e+01 1.62 1.286927984e+01 1.286927984e+01 2.177897749e+01 2.177897749e+01 7.509543572e+00 7.509543572e+00 2.588989611e+01 2.588989611e+01 1.64 1.147662854e+01 1.147662854e+01 1.954283192e+01 1.954283192e+01 6.604943394e+00 6.604943394e+00 2.331989865e+01 2.331989865e+01 1.66 1.020405575e+01 1.020405575e+01 1.749585836e+01 1.749585836e+01 5.780009222e+00 5.780009222e+00 2.097506848e+01 2.097506848e+01 1.68 9.039178956e+00 9.039178956e+00 1.561883948e+01 1.561883948e+01 5.026505206e+00 5.026505206e+00 1.883115120e+01 1.883115120e+01 1.70 7.971125033e+00 7.971125033e+00 1.389500165e+01 1.389500165e+01 4.337201011e+00 4.337201011e+00 1.686695093e+01 1.686695093e+01 1.72 6.990338084e+00 6.990338084e+00 1.230969017e+01 1.230969017e+01 3.705743778e+00 3.705743778e+00 1.506393876e+01 1.506393876e+01 1.74 6.088412605e+00 6.088412605e+00 1.085005822e+01 1.085005822e+01 3.126546932e+00 3.126546932e+00 1.340591123e+01 1.340591123e+01 1.76 5.257948266e+00 5.257948266e+00 9.504804431e+00 9.504804431e+00 2.594693392e+00 2.594693392e+00 1.187869276e+01 1.187869276e+01 1.78 4.492424009e+00 4.492424009e+00 8.263952553e+00 8.263952553e+00 2.105851678e+00 2.105851678e+00 1.046987685e+01 1.046987685e+01 1.80 3.786088960e+00 3.786088960e+00 7.118644208e+00 7.118644208e+00 1.656203233e+00 1.656203233e+00 9.168602053e+00 9.168602053e+00 1.82 3.133867632e+00 3.133867632e+00 6.060996495e+00 6.060996495e+00 1.242379267e+00 1.242379267e+00 7.965356275e+00 7.965356275e+00 1.84 2.531277841e+00 2.531277841e+00 5.083987873e+00 5.083987873e+00 8.614060563e-01 8.614060563e-01 6.851806383e+00 6.851806383e+00 1.86 1.974359421e+00 1.974359421e+00 4.181358295e+00 4.181358295e+00 5.106574493e-01 5.106574493e-01 5.820650921e+00 5.820650921e+00 1.88 1.459612171e+00 1.459612171e+00 3.347521815e+00 3.347521815e+00 1.878135205e-01 1.878135205e-01 4.865492033e+00 4.865492033e+00 1.90 9.839419386e-01 9.839419386e-01 2.577492176e+00 2.577492176e+00 -1.091753572e-01 -1.091753572e-01 3.980724073e+00 3.980724073e+00 1.92 5.446134905e-01 5.446134905e-01 1.866816569e+00 1.866816569e+00 -3.821199078e-01 -3.821199078e-01 3.161428044e+00 3.161428044e+00 1.94 1.392092633e-01 1.392092633e-01 1.211517209e+00 1.211517209e+00 -6.326194385e-01 -6.326194385e-01 2.403262592e+00 2.403262592e+00 1.96 -2.344077025e-01 -2.344077025e-01 6.080387162e-01 6.080387162e-01 -8.620865340e-01 -8.620865340e-01 1.702385279e+00 1.702385279e+00 1.98 -5.781591202e-01 -5.781591202e-01 5.315797435e-02 5.315797435e-02 -1.071790615e+00 -1.071790615e+00 1.055331510e+00 1.055331510e+00 2.00 -8.938453692e-01 -8.938453692e-01 -4.561438996e-01 -4.561438996e-01 -1.262920536e+00 -1.262920536e+00 4.588538124e-01 4.588538124e-01 2.02 -1.183170071e+00 -1.183170071e+00 -9.227169553e-01 -9.227169553e-01 -1.436600958e+00 -1.436600958e+00 -9.011820495e-02 -9.011820495e-02 2.04 -1.447745069e+00 -1.447745069e+00 -1.349251519e+00 -1.349251519e+00 -1.593895662e+00 -1.593895662e+00 -5.944871703e-01 -5.944871703e-01 2.06 -1.689095061e+00 -1.689095061e+00 -1.738286688e+00 -1.738286688e+00 -1.735810634e+00 -1.735810634e+00 -1.056996762e+00 -1.056996762e+00 2.08 -1.908662006e+00 -1.908662006e+00 -2.092218378e+00 -2.092218378e+00 -1.863296995e+00 -1.863296995e+00 -1.480240663e+00 -1.480240663e+00 2.10 -2.107809334e+00 -2.107809334e+00 -2.413306970e+00 -2.413306970e+00 -1.977253806e+00 -1.977253806e+00 -1.866669772e+00 -1.866669772e+00 2.12 -2.287825930e+00 -2.287825930e+00 -2.703684541e+00 -2.703684541e+00 -2.078530728e+00 -2.078530728e+00 -2.218599219e+00 -2.218599219e+00 2.14 -2.449929930e+00 -2.449929930e+00 -2.965361482e+00 -2.965361482e+00 -2.167930552e+00 -2.167930552e+00 -2.538215462e+00 -2.538215462e+00 2.16 -2.595272344e+00 -2.595272344e+00 -3.200232205e+00 -3.200232205e+00 -2.246211620e+00 -2.246211620e+00 -2.827583044e+00 -2.827583044e+00 2.18 -2.724940484e+00 -2.724940484e+00 -3.410082173e+00 -3.410082173e+00 -2.314090115e+00 -2.314090115e+00 -3.088650975e+00 -3.088650975e+00 2.20 -2.839961232e+00 -2.839961232e+00 -3.596593177e+00 -3.596593177e+00 -2.372242250e+00 -2.372242250e+00 -3.323258808e+00 -3.323258808e+00 2.22 -2.941304154e+00 -2.941304154e+00 -3.761349608e+00 -3.761349608e+00 -2.421306357e+00 -2.421306357e+00 -3.533142402e+00 -3.533142402e+00 2.24 -3.029884444e+00 -3.029884444e+00 -3.905844258e+00 -3.905844258e+00 -2.461884860e+00 -2.461884860e+00 -3.719939375e+00 -3.719939375e+00 2.26 -3.106565745e+00 -3.106565745e+00 -4.031483225e+00 -4.031483225e+00 -2.494546171e+00 -2.494546171e+00 -3.885194298e+00 -3.885194298e+00 2.28 -3.172162812e+00 -3.172162812e+00 -4.139590547e+00 -4.139590547e+00 -2.519826488e+00 -2.519826488e+00 -4.030363613e+00 -4.030363613e+00 2.30 -3.227444053e+00 -3.227444053e+00 -4.231412604e+00 -4.231412604e+00 -2.538231507e+00 -2.538231507e+00 -4.156820294e+00 -4.156820294e+00 2.32 -3.273133948e+00 -3.273133948e+00 -4.308122301e+00 -4.308122301e+00 -2.550238059e+00 -2.550238059e+00 -4.265858286e+00 -4.265858286e+00 2.34 -3.309915335e+00 -3.309915335e+00 -4.370823029e+00 -4.370823029e+00 -2.556295660e+00 -2.556295660e+00 -4.358696697e+00 -4.358696697e+00 2.36 -3.338431596e+00 -3.338431596e+00 -4.420552425e+00 -4.420552425e+00 -2.556827999e+00 -2.556827999e+00 -4.436483790e+00 -4.436483790e+00 2.38 -3.359288729e+00 -3.359288729e+00 -4.458285942e+00 -4.458285942e+00 -2.552234349e+00 -2.552234349e+00 -4.500300584e+00 -4.500300584e+00 2.40 -3.373057317e+00 -3.373057317e+00 -4.484940231e+00 -4.484940231e+00 -2.542890916e+00 -2.542890916e+00 -4.551163885e+00 -4.551163885e+00 2.42 -3.380274395e+00 -3.380274395e+00 -4.501376349e+00 -4.501376349e+00 -2.529152120e+00 -2.529152120e+00 -4.590030375e+00 -4.590030375e+00 2.44 -3.381445429e+00 -3.381445429e+00 -4.508403067e+00 -4.508403067e+00 -2.511351953e+00 -2.511351953e+00 -4.617799719e+00 -4.617799719e+00 2.46 -3.377059819e+00 -3.377059819e+00 -4.506798174e+00 -4.506798174e+00 -2.489814361e+00 -2.489814361e+00 -4.635336240e+00 -4.635336240e+00 2.48 -3.367598465e+00 -3.367598465e+00 -4.497319170e+00 -4.497319170e+00 -2.464858327e+00 -2.464858327e+00 -4.643480387e+00 -4.643480387e+00 2.50 -3.353510656e+00 -3.353510656e+00 -4.480673005e+00 -4.480673005e+00 -2.436782517e+00 -2.436782517e+00 -4.643018612e+00 -4.643018612e+00 2.52 -3.335213869e+00 -3.335213869e+00 -4.457516348e+00 -4.457516348e+00 -2.405865187e+00 -2.405865187e+00 -4.634683744e+00 -4.634683744e+00 2.54 -3.313095944e+00 -3.313095944e+00 -4.428458984e+00 -4.428458984e+00 -2.372365692e+00 -2.372365692e+00 -4.619158502e+00 -4.619158502e+00 2.56 -3.287517104e+00 -3.287517104e+00 -4.394066980e+00 -4.394066980e+00 -2.336525879e+00 -2.336525879e+00 -4.597078757e+00 -4.597078757e+00 2.58 -3.258811840e+00 -3.258811840e+00 -4.354865638e+00 -4.354865638e+00 -2.298571400e+00 -2.298571400e+00 -4.569036595e+00 -4.569036595e+00 2.60 -3.227290664e+00 -3.227290664e+00 -4.311342247e+00 -4.311342247e+00 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