# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuFe # 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 2023-06-29 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 9.463246190e+02 9.463246190e+02 nan nan 0.80 nan nan nan nan 8.482549963e+02 8.482549963e+02 nan nan 0.82 nan nan nan nan 7.613329653e+02 7.613329653e+02 nan nan 0.84 nan nan nan nan 6.841593059e+02 6.841593059e+02 nan nan 0.86 nan nan nan nan 6.156231452e+02 6.156231452e+02 nan nan 0.88 nan nan nan nan 5.547720631e+02 5.547720631e+02 nan nan 0.90 8.203737465e+02 8.203737465e+02 nan nan 5.007384394e+02 5.007384394e+02 nan nan 0.92 7.399633250e+02 7.399633250e+02 nan nan 4.527381758e+02 4.527381758e+02 nan nan 0.94 6.684731042e+02 6.684731042e+02 nan nan 4.099599499e+02 4.099599499e+02 nan nan 0.96 6.048751311e+02 6.048751311e+02 nan nan 3.716022556e+02 3.716022556e+02 nan nan 0.98 5.482908030e+02 5.482908030e+02 nan nan 3.369969282e+02 3.369969282e+02 nan nan 1.00 4.979102635e+02 4.979102635e+02 7.059143168e+02 7.059143168e+02 3.056137001e+02 3.056137001e+02 7.577764352e+02 7.577764352e+02 1.02 4.529209053e+02 4.529209053e+02 6.407280503e+02 6.407280503e+02 2.772214729e+02 2.772214729e+02 6.905960733e+02 6.905960733e+02 1.04 4.125827870e+02 4.125827870e+02 5.818885552e+02 5.818885552e+02 2.516834841e+02 2.516834841e+02 6.296794198e+02 6.296794198e+02 1.06 3.762362304e+02 3.762362304e+02 5.291444130e+02 5.291444130e+02 2.288729585e+02 2.288729585e+02 5.742487390e+02 5.742487390e+02 1.08 3.433641805e+02 3.433641805e+02 4.819700964e+02 4.819700964e+02 2.085287182e+02 2.085287182e+02 5.236858991e+02 5.236858991e+02 1.10 3.135449112e+02 3.135449112e+02 4.397516840e+02 4.397516840e+02 1.903545710e+02 1.903545710e+02 4.776567952e+02 4.776567952e+02 1.12 2.864808807e+02 2.864808807e+02 4.019433523e+02 4.019433523e+02 1.741003570e+02 1.741003570e+02 4.359501428e+02 4.359501428e+02 1.14 2.619597569e+02 2.619597569e+02 3.680483765e+02 3.680483765e+02 1.595447485e+02 1.595447485e+02 3.983802609e+02 3.983802609e+02 1.16 2.398130922e+02 2.398130922e+02 3.376151300e+02 3.376151300e+02 1.464905550e+02 1.464905550e+02 3.646274196e+02 3.646274196e+02 1.18 2.198582865e+02 2.198582865e+02 3.102395063e+02 3.102395063e+02 1.347618747e+02 1.347618747e+02 3.342834311e+02 3.342834311e+02 1.20 2.018711849e+02 2.018711849e+02 2.855594674e+02 2.855594674e+02 1.242092155e+02 1.242092155e+02 3.069423454e+02 3.069423454e+02 1.22 1.856394638e+02 1.856394638e+02 2.632249124e+02 2.632249124e+02 1.146843247e+02 1.146843247e+02 2.822623742e+02 2.822623742e+02 1.24 1.709677767e+02 1.709677767e+02 2.428748179e+02 2.428748179e+02 1.060093362e+02 1.060093362e+02 2.599449499e+02 2.599449499e+02 1.26 1.576815566e+02 1.576815566e+02 2.242422148e+02 2.242422148e+02 9.804048016e+01 9.804048016e+01 2.397239306e+02 2.397239306e+02 1.28 1.456324764e+02 1.456324764e+02 2.071754193e+02 2.071754193e+02 9.070154652e+01 9.070154652e+01 2.213469098e+02 2.213469098e+02 1.30 1.346874472e+02 1.346874472e+02 1.915507806e+02 1.915507806e+02 8.394334678e+01 8.394334678e+01 2.045936370e+02 2.045936370e+02 1.32 1.247318198e+02 1.247318198e+02 1.772697765e+02 1.772697765e+02 7.772961416e+01 7.772961416e+01 1.892764227e+02 1.892764227e+02 1.34 1.156638269e+02 1.156638269e+02 1.642240395e+02 1.642240395e+02 7.202514179e+01 7.202514179e+01 1.752279857e+02 1.752279857e+02 1.36 1.073873477e+02 1.073873477e+02 1.523158024e+02 1.523158024e+02 6.679773995e+01 6.679773995e+01 1.623375619e+02 1.623375619e+02 1.38 9.982533993e+01 9.982533993e+01 1.414458695e+02 1.414458695e+02 6.200859122e+01 6.200859122e+01 1.505146955e+02 1.505146955e+02 1.40 9.292364266e+01 9.292364266e+01 1.315138047e+02 1.315138047e+02 5.761467716e+01 5.761467716e+01 1.396695917e+02 1.396695917e+02 1.42 8.660930333e+01 8.660930333e+01 1.224197385e+02 1.224197385e+02 5.357240615e+01 5.357240615e+01 1.297216179e+02 1.297216179e+02 1.44 8.078147520e+01 8.078147520e+01 1.140694950e+02 1.140694950e+02 4.984177197e+01 4.984177197e+01 1.205912494e+02 1.205912494e+02 1.46 7.536442901e+01 7.536442901e+01 1.063749011e+02 1.063749011e+02 4.638680460e+01 4.638680460e+01 1.122028554e+02 1.122028554e+02 1.48 7.029664989e+01 7.029664989e+01 9.925310501e+01 9.925310501e+01 4.317428463e+01 4.317428463e+01 1.044752959e+02 1.044752959e+02 1.50 6.553316970e+01 6.553316970e+01 9.263200236e+01 9.263200236e+01 4.017580614e+01 4.017580614e+01 9.732548879e+01 9.732548879e+01 1.52 6.104381783e+01 6.104381783e+01 8.645135030e+01 8.645135030e+01 3.736945542e+01 3.736945542e+01 9.068291433e+01 9.068291433e+01 1.54 5.680763933e+01 5.680763933e+01 8.066056050e+01 8.066056050e+01 3.473726841e+01 3.473726841e+01 8.448462710e+01 8.448462710e+01 1.56 5.280806101e+01 5.280806101e+01 7.522005455e+01 7.522005455e+01 3.226288408e+01 3.226288408e+01 7.868008162e+01 7.868008162e+01 1.58 4.903113249e+01 4.903113249e+01 7.009658576e+01 7.009658576e+01 2.993172828e+01 2.993172828e+01 7.323057063e+01 7.323057063e+01 1.60 4.546186753e+01 4.546186753e+01 6.526434094e+01 6.526434094e+01 2.773252449e+01 2.773252449e+01 6.810657268e+01 6.810657268e+01 1.62 4.208771558e+01 4.208771558e+01 6.069806285e+01 6.069806285e+01 2.565793037e+01 2.565793037e+01 6.328525374e+01 6.328525374e+01 1.64 3.889780653e+01 3.889780653e+01 5.638109873e+01 5.638109873e+01 2.370243516e+01 2.370243516e+01 5.874819373e+01 5.874819373e+01 1.66 3.588561013e+01 3.588561013e+01 5.230273707e+01 5.230273707e+01 2.186060037e+01 2.186060037e+01 5.447349502e+01 5.447349502e+01 1.68 3.304717871e+01 3.304717871e+01 4.845437989e+01 4.845437989e+01 2.012690812e+01 2.012690812e+01 5.044488593e+01 5.044488593e+01 1.70 3.037869684e+01 3.037869684e+01 4.482772260e+01 4.482772260e+01 1.849502427e+01 1.849502427e+01 4.665120286e+01 4.665120286e+01 1.72 2.787472836e+01 2.787472836e+01 4.140970538e+01 4.140970538e+01 1.695777355e+01 1.695777355e+01 4.308225181e+01 4.308225181e+01 1.74 2.552556849e+01 2.552556849e+01 3.817981569e+01 3.817981569e+01 1.550626827e+01 1.550626827e+01 3.972553336e+01 3.972553336e+01 1.76 2.331735724e+01 2.331735724e+01 3.510651350e+01 3.510651350e+01 1.413070452e+01 1.413070452e+01 3.656176678e+01 3.656176678e+01 1.78 2.123570665e+01 2.123570665e+01 3.217258070e+01 3.217258070e+01 1.282346402e+01 1.282346402e+01 3.356901415e+01 3.356901415e+01 1.80 1.926728274e+01 1.926728274e+01 2.936739236e+01 2.936739236e+01 1.157890057e+01 1.157890057e+01 3.072824212e+01 3.072824212e+01 1.82 1.739752069e+01 1.739752069e+01 2.668072124e+01 2.668072124e+01 1.039163821e+01 1.039163821e+01 2.802096099e+01 2.802096099e+01 1.84 1.561188870e+01 1.561188870e+01 2.410244249e+01 2.410244249e+01 9.256357359e+00 9.256357359e+00 2.542893135e+01 2.542893135e+01 1.86 1.389639968e+01 1.389639968e+01 2.162197157e+01 2.162197157e+01 8.167298501e+00 8.167298501e+00 2.293438532e+01 2.293438532e+01 1.88 1.223840818e+01 1.223840818e+01 1.922708074e+01 1.922708074e+01 7.117357737e+00 7.117357737e+00 2.051976841e+01 2.051976841e+01 1.90 1.063255527e+01 1.063255527e+01 1.691362538e+01 1.691362538e+01 6.103284616e+00 6.103284616e+00 1.817897301e+01 1.817897301e+01 1.92 9.087699144e+00 9.087699144e+00 1.469575134e+01 1.469575134e+01 5.130847157e+00 5.130847157e+00 1.592485925e+01 1.592485925e+01 1.94 7.614673239e+00 7.614673239e+00 1.258821959e+01 1.258821959e+01 4.206822501e+00 4.206822501e+00 1.377099741e+01 1.377099741e+01 1.96 6.225558151e+00 6.225558151e+00 1.060515682e+01 1.060515682e+01 3.338078547e+00 3.338078547e+00 1.172844444e+01 1.172844444e+01 1.98 4.932702007e+00 4.932702007e+00 8.760973823e+00 8.760973823e+00 2.531640118e+00 2.531640118e+00 9.814726760e+00 9.814726760e+00 2.00 3.748517355e+00 3.748517355e+00 7.070212793e+00 7.070212793e+00 1.794610993e+00 1.794610993e+00 8.047895539e+00 8.047895539e+00 2.02 2.682173453e+00 2.682173453e+00 5.542477493e+00 5.542477493e+00 1.131445260e+00 1.131445260e+00 6.441364577e+00 6.441364577e+00 2.04 1.730608450e+00 1.730608450e+00 4.171481632e+00 4.171481632e+00 5.385901408e-01 5.385901408e-01 4.991723944e+00 4.991723944e+00 2.06 8.879981811e-01 8.879981811e-01 2.948309084e+00 2.948309084e+00 1.187619045e-02 1.187619045e-02 3.691717251e+00 3.691717251e+00 2.08 1.484307058e-01 1.484307058e-01 1.864187754e+00 1.864187754e+00 -4.525039159e-01 -4.525039159e-01 2.534019313e+00 2.534019313e+00 2.10 -4.941727823e-01 -4.941727823e-01 9.103343829e-01 9.103343829e-01 -8.583120233e-01 -8.583120233e-01 1.511287333e+00 1.511287333e+00 2.12 -1.045902555e+00 -1.045902555e+00 7.800742666e-02 7.800742666e-02 -1.209388287e+00 -1.209388287e+00 6.161951746e-01 6.161951746e-01 2.14 -1.512959484e+00 -1.512959484e+00 -6.414940094e-01 -6.414940094e-01 -1.509649390e+00 -1.509649390e+00 -1.587164792e-01 -1.587164792e-01 2.16 -1.902247162e+00 -1.902247162e+00 -1.256750907e+00 -1.256750907e+00 -1.762992239e+00 -1.762992239e+00 -8.219083746e-01 -8.219083746e-01 2.18 -2.220974184e+00 -2.220974184e+00 -1.776338168e+00 -1.776338168e+00 -1.973290810e+00 -1.973290810e+00 -1.382843639e+00 -1.382843639e+00 2.20 -2.476404225e+00 -2.476404225e+00 -2.209125011e+00 -2.209125011e+00 -2.144387758e+00 -2.144387758e+00 -1.851485036e+00 -1.851485036e+00 2.22 -2.675903568e+00 -2.675903568e+00 -2.564077819e+00 -2.564077819e+00 -2.280083612e+00 -2.280083612e+00 -2.237802360e+00 -2.237802360e+00 2.24 -2.827059296e+00 -2.827059296e+00 -2.850097069e+00 -2.850097069e+00 -2.384145756e+00 -2.384145756e+00 -2.551644540e+00 -2.551644540e+00 2.26 -2.937332441e+00 -2.937332441e+00 -3.076041232e+00 -3.076041232e+00 -2.460270380e+00 -2.460270380e+00 -2.802528960e+00 -2.802528960e+00 2.28 -3.013781399e+00 -3.013781399e+00 -3.250380139e+00 -3.250380139e+00 -2.512094646e+00 -2.512094646e+00 -2.999748654e+00 -2.999748654e+00 2.30 -3.063291083e+00 -3.063291083e+00 -3.381606029e+00 -3.381606029e+00 -2.543685101e+00 -2.543685101e+00 -3.152473123e+00 -3.152473123e+00 2.32 -3.092705392e+00 -3.092705392e+00 -3.478422721e+00 -3.478422721e+00 -2.559377733e+00 -2.559377733e+00 -3.269949367e+00 -3.269949367e+00 2.34 -3.108826875e+00 -3.108826875e+00 -3.549527261e+00 -3.549527261e+00 -2.563534163e+00 -2.563534163e+00 -3.361329061e+00 -3.361329061e+00 2.36 -3.117916866e+00 -3.117916866e+00 -3.603465675e+00 -3.603465675e+00 -2.560432047e+00 -2.560432047e+00 -3.435393909e+00 -3.435393909e+00 2.38 -3.122979637e+00 -3.122979637e+00 -3.645204213e+00 -3.645204213e+00 -2.552488739e+00 -2.552488739e+00 -3.497183595e+00 -3.497183595e+00 2.40 -3.124361463e+00 -3.124361463e+00 -3.676035835e+00 -3.676035835e+00 -2.540259958e+00 -2.540259958e+00 -3.547987583e+00 -3.547987583e+00 2.42 -3.122277061e+00 -3.122277061e+00 -3.697041658e+00 -3.697041658e+00 -2.524201039e+00 -2.524201039e+00 -3.588861724e+00 -3.588861724e+00 2.44 -3.116916314e+00 -3.116916314e+00 -3.709212556e+00 -3.709212556e+00 -2.504772361e+00 -2.504772361e+00 -3.620846236e+00 -3.620846236e+00 2.46 -3.108460612e+00 -3.108460612e+00 -3.713437874e+00 -3.713437874e+00 -2.482427858e+00 -2.482427858e+00 -3.644924579e+00 -3.644924579e+00 2.48 -3.097088130e+00 -3.097088130e+00 -3.710544225e+00 -3.710544225e+00 -2.457607902e+00 -2.457607902e+00 -3.661968192e+00 -3.661968192e+00 2.50 -3.082949179e+00 -3.082949179e+00 -3.701322731e+00 -3.701322731e+00 -2.430738423e+00 -2.430738423e+00 -3.672736572e+00 -3.672736572e+00 2.52 -3.066112518e+00 -3.066112518e+00 -3.686532528e+00 -3.686532528e+00 -2.402233801e+00 -2.402233801e+00 -3.677922505e+00 -3.677922505e+00 2.54 -3.046591926e+00 -3.046591926e+00 -3.666901348e+00 -3.666901348e+00 -2.372498340e+00 -2.372498340e+00 -3.678016581e+00 -3.678016581e+00 2.56 -3.024426921e+00 -3.024426921e+00 -3.643119249e+00 -3.643119249e+00 -2.341923126e+00 -2.341923126e+00 -3.673477261e+00 -3.673477261e+00 2.58 -2.999686213e+00 -2.999686213e+00 -3.615844910e+00 -3.615844910e+00 -2.310886151e+00 -2.310886151e+00 -3.664779251e+00 -3.664779251e+00 2.60 -2.972462117e+00 -2.972462117e+00 -3.585664966e+00 -3.585664966e+00 -2.279722702e+00 -2.279722702e+00 -3.652391936e+00 -3.652391936e+00 2.62 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