# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Y # implementation = 2015--Kim-K-H--Mg-Y--LAMMPS--ipr1 # composition = MgY # 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 2022-05-24 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 nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 6.472493337e+01 6.472493337e+01 nan nan 0.90 nan nan nan nan 6.189870214e+01 6.189870214e+01 nan nan 0.92 nan nan nan nan 5.918677969e+01 5.918677969e+01 nan nan 0.94 nan nan nan nan 5.658463911e+01 5.658463911e+01 nan nan 0.96 nan nan nan nan 5.408792076e+01 5.408792076e+01 nan nan 0.98 nan nan nan nan 5.169242799e+01 5.169242799e+01 nan nan 1.00 nan nan nan nan 4.939412287e+01 4.939412287e+01 nan nan 1.02 nan nan nan nan 4.718912170e+01 4.718912170e+01 nan nan 1.04 1.051845822e+02 1.051845822e+02 nan nan 4.507369047e+01 4.507369047e+01 nan nan 1.06 1.003771861e+02 1.003771861e+02 nan nan 4.304424027e+01 4.304424027e+01 nan nan 1.08 9.577302674e+01 9.577302674e+01 nan nan 4.109732271e+01 4.109732271e+01 nan nan 1.10 9.136363630e+01 9.136363630e+01 nan nan 3.922962531e+01 3.922962531e+01 nan nan 1.12 8.714090441e+01 8.714090441e+01 1.351383959e+02 1.351383959e+02 3.743796687e+01 3.743796687e+01 nan nan 1.14 8.309706303e+01 8.309706303e+01 1.295014463e+02 1.295014463e+02 3.571929302e+01 3.571929302e+01 1.302220182e+02 1.302220182e+02 1.16 7.922467167e+01 7.922467167e+01 1.240749516e+02 1.240749516e+02 3.407067167e+01 3.407067167e+01 1.249626140e+02 1.249626140e+02 1.18 7.551660326e+01 7.551660326e+01 1.188515249e+02 1.188515249e+02 3.248928863e+01 3.248928863e+01 1.198920316e+02 1.198920316e+02 1.20 7.196603064e+01 7.196603064e+01 1.138240285e+02 1.138240285e+02 3.097244330e+01 3.097244330e+01 1.150039607e+02 1.150039607e+02 1.22 6.856641371e+01 6.856641371e+01 1.089855658e+02 1.089855658e+02 2.951754439e+01 2.951754439e+01 1.102922908e+02 1.102922908e+02 1.24 6.531148705e+01 6.531148705e+01 1.043294734e+02 1.043294734e+02 2.812210579e+01 2.812210579e+01 1.057511051e+02 1.057511051e+02 1.26 6.219524813e+01 6.219524813e+01 9.984931326e+01 9.984931326e+01 2.678374258e+01 2.678374258e+01 1.013746751e+02 1.013746751e+02 1.28 5.921194601e+01 5.921194601e+01 9.553886555e+01 9.553886555e+01 2.550016704e+01 2.550016704e+01 9.715745435e+01 9.715745435e+01 1.30 5.635607055e+01 5.635607055e+01 9.139212129e+01 9.139212129e+01 2.426918484e+01 2.426918484e+01 9.309407317e+01 9.309407317e+01 1.32 5.362234209e+01 5.362234209e+01 8.740327543e+01 8.740327543e+01 2.308869137e+01 2.308869137e+01 8.917933329e+01 8.917933329e+01 1.34 5.100570156e+01 5.100570156e+01 8.356672017e+01 8.356672017e+01 2.195666811e+01 2.195666811e+01 8.540820256e+01 8.540820256e+01 1.36 4.850130106e+01 4.850130106e+01 7.987703842e+01 7.987703842e+01 2.087117920e+01 2.087117920e+01 8.177580993e+01 8.177580993e+01 1.38 4.610449481e+01 4.610449481e+01 7.632899748e+01 7.632899748e+01 1.983036803e+01 1.983036803e+01 7.827744051e+01 7.827744051e+01 1.40 4.381083051e+01 4.381083051e+01 7.291754301e+01 7.291754301e+01 1.883245403e+01 1.883245403e+01 7.490853082e+01 7.490853082e+01 1.42 4.161604110e+01 4.161604110e+01 6.963779309e+01 6.963779309e+01 1.787572952e+01 1.787572952e+01 7.166466413e+01 7.166466413e+01 1.44 3.951603686e+01 3.951603686e+01 6.648503251e+01 6.648503251e+01 1.695855672e+01 1.695855672e+01 6.854156597e+01 6.854156597e+01 1.46 3.750689785e+01 3.750689785e+01 6.345470727e+01 6.345470727e+01 1.607936485e+01 1.607936485e+01 6.553509979e+01 6.553509979e+01 1.48 3.558486669e+01 3.558486669e+01 6.054241923e+01 6.054241923e+01 1.523664729e+01 1.523664729e+01 6.264126266e+01 6.264126266e+01 1.50 3.374634163e+01 3.374634163e+01 5.774392094e+01 5.774392094e+01 1.442895894e+01 1.442895894e+01 5.985618124e+01 5.985618124e+01 1.52 3.198786999e+01 3.198786999e+01 5.505511065e+01 5.505511065e+01 1.365491364e+01 1.365491364e+01 5.717610770e+01 5.717610770e+01 1.54 3.030614181e+01 3.030614181e+01 5.247202744e+01 5.247202744e+01 1.291318164e+01 1.291318164e+01 5.459741591e+01 5.459741591e+01 1.56 2.869798380e+01 2.869798380e+01 4.999084657e+01 4.999084657e+01 1.220248727e+01 1.220248727e+01 5.211659766e+01 5.211659766e+01 1.58 2.716035360e+01 2.716035360e+01 4.760787494e+01 4.760787494e+01 1.152160666e+01 1.152160666e+01 4.973025900e+01 4.973025900e+01 1.60 2.569033422e+01 2.569033422e+01 4.531954669e+01 4.531954669e+01 1.086936552e+01 1.086936552e+01 4.743511670e+01 4.743511670e+01 1.62 2.428512874e+01 2.428512874e+01 4.312241899e+01 4.312241899e+01 1.024463703e+01 1.024463703e+01 4.522799482e+01 4.522799482e+01 1.64 2.294205529e+01 2.294205529e+01 4.101316792e+01 4.101316792e+01 9.646339906e+00 9.646339906e+00 4.310582138e+01 4.310582138e+01 1.66 2.165854219e+01 2.165854219e+01 3.898858450e+01 3.898858450e+01 9.073436376e+00 9.073436376e+00 4.106562509e+01 4.106562509e+01 1.68 2.043212333e+01 2.043212333e+01 3.704557086e+01 3.704557086e+01 8.524930408e+00 8.524930408e+00 3.910453227e+01 3.910453227e+01 1.70 1.926043373e+01 1.926043373e+01 3.518113650e+01 3.518113650e+01 7.999865915e+00 7.999865915e+00 3.721976374e+01 3.721976374e+01 1.72 1.814120534e+01 1.814120534e+01 3.339239474e+01 3.339239474e+01 7.497325071e+00 7.497325071e+00 3.540863191e+01 3.540863191e+01 1.74 1.707226292e+01 1.707226292e+01 3.167655921e+01 3.167655921e+01 7.016426696e+00 7.016426695e+00 3.366853790e+01 3.366853790e+01 1.76 1.605152023e+01 1.605152023e+01 3.003094050e+01 3.003094050e+01 6.556324708e+00 6.556324708e+00 3.199696872e+01 3.199696872e+01 1.78 1.507697630e+01 1.507697630e+01 2.845294290e+01 2.845294290e+01 6.116206650e+00 6.116206650e+00 3.039149465e+01 3.039149465e+01 1.80 1.414671184e+01 1.414671184e+01 2.694006127e+01 2.694006127e+01 5.695292271e+00 5.695292271e+00 2.884976654e+01 2.884976654e+01 1.82 1.325888592e+01 1.325888592e+01 2.548987796e+01 2.548987796e+01 5.292832174e+00 5.292832174e+00 2.736951333e+01 2.736951333e+01 1.84 1.241173264e+01 1.241173264e+01 2.410005993e+01 2.410005993e+01 4.908106531e+00 4.908106531e+00 2.594853955e+01 2.594853955e+01 1.86 1.160355806e+01 1.160355806e+01 2.276835583e+01 2.276835583e+01 4.540423837e+00 4.540423837e+00 2.458472296e+01 2.458472296e+01 1.88 1.083273723e+01 1.083273723e+01 2.149259330e+01 2.149259330e+01 4.189119739e+00 4.189119739e+00 2.327601220e+01 2.327601220e+01 1.90 1.009771131e+01 1.009771131e+01 2.027067627e+01 2.027067627e+01 3.853555902e+00 3.853555902e+00 2.202042457e+01 2.202042457e+01 1.92 9.396984842e+00 9.396984842e+00 1.910058243e+01 1.910058243e+01 3.533118930e+00 3.533118930e+00 2.081604386e+01 2.081604386e+01 1.94 8.729123172e+00 8.729123172e+00 1.798036069e+01 1.798036069e+01 3.227219338e+00 3.227219338e+00 1.966101820e+01 1.966101820e+01 1.96 8.092749915e+00 8.092749915e+00 1.690812877e+01 1.690812877e+01 2.935290563e+00 2.935290563e+00 1.855355802e+01 1.855355802e+01 1.98 7.486544569e+00 7.486544569e+00 1.588207093e+01 1.588207093e+01 2.656788027e+00 2.656788027e+00 1.749193411e+01 1.749193411e+01 2.00 6.909240227e+00 6.909240227e+00 1.490043565e+01 1.490043565e+01 2.391188229e+00 2.391188229e+00 1.647447562e+01 1.647447562e+01 2.02 6.359621376e+00 6.359621376e+00 1.396153348e+01 1.396153348e+01 2.137987892e+00 2.137987892e+00 1.549956825e+01 1.549956825e+01 2.04 5.836521793e+00 5.836521793e+00 1.306373493e+01 1.306373493e+01 1.896703135e+00 1.896703135e+00 1.456565242e+01 1.456565242e+01 2.06 5.338822538e+00 5.338822538e+00 1.220546843e+01 1.220546843e+01 1.666868688e+00 1.666868688e+00 1.367122150e+01 1.367122150e+01 2.08 4.865450013e+00 4.865450013e+00 1.138521835e+01 1.138521835e+01 1.448037140e+00 1.448037140e+00 1.281482013e+01 1.281482013e+01 2.10 4.415374127e+00 4.415374127e+00 1.060152312e+01 1.060152312e+01 1.239778219e+00 1.239778219e+00 1.199504256e+01 1.199504256e+01 2.12 3.987606514e+00 3.987606514e+00 9.852973355e+00 9.852973355e+00 1.041678105e+00 1.041678105e+00 1.121053106e+01 1.121053106e+01 2.14 3.581198845e+00 3.581198845e+00 9.138210106e+00 9.138210106e+00 8.533387705e-01 8.533387705e-01 1.045997434e+01 1.045997434e+01 2.16 3.195241200e+00 3.195241200e+00 8.455923106e+00 8.455923106e+00 6.743773510e-01 6.743773510e-01 9.742106104e+00 9.742106104e+00 2.18 2.828860509e+00 2.828860509e+00 7.804849121e+00 7.804849121e+00 5.044255439e-01 5.044255439e-01 9.055703524e+00 9.055703524e+00 2.20 2.481219066e+00 2.481219066e+00 7.183770341e+00 7.183770341e+00 3.431290313e-01 3.431290313e-01 8.399585887e+00 8.399585887e+00 2.22 2.151513091e+00 2.151513091e+00 6.591512812e+00 6.591512812e+00 1.901469275e-01 1.901469275e-01 7.772613199e+00 7.772613199e+00 2.24 1.838971367e+00 1.838971367e+00 6.026944944e+00 6.026944944e+00 4.515125192e-02 4.515125192e-02 7.173684866e+00 7.173684866e+00 2.26 1.542853920e+00 1.542853920e+00 5.488976043e+00 5.488976043e+00 -9.217357770e-02 -9.217357770e-02 6.601738408e+00 6.601738408e+00 2.28 1.262450767e+00 1.262450767e+00 4.976554915e+00 4.976554915e+00 -2.221312292e-01 -2.221312292e-01 6.055748219e+00 6.055748219e+00 2.30 9.970807025e-01 9.970807025e-01 4.488668496e+00 4.488668496e+00 -3.450139202e-01 -3.450139202e-01 5.534724357e+00 5.534724357e+00 2.32 7.460901446e-01 7.460901446e-01 4.024340546e+00 4.024340546e+00 -4.611028626e-01 -4.611028626e-01 5.037711378e+00 5.037711378e+00 2.34 5.088520251e-01 5.088520251e-01 3.582630369e+00 3.582630369e+00 -5.706686892e-01 -5.706686892e-01 4.563787203e+00 4.563787203e+00 2.36 2.847647257e-01 2.847647257e-01 3.162631594e+00 3.162631594e+00 -6.739718612e-01 -6.739718612e-01 4.112062023e+00 4.112062023e+00 2.38 7.325105739e-02 7.325105739e-02 2.763470979e+00 2.763470979e+00 -7.712630608e-01 -7.712630608e-01 3.681677235e+00 3.681677235e+00 2.40 -1.262427175e-01 -1.262427175e-01 2.384307270e+00 2.384307270e+00 -8.627835659e-01 -8.627835659e-01 3.271804417e+00 3.271804417e+00 2.42 -3.142478236e-01 -3.142478236e-01 2.024330085e+00 2.024330085e+00 -9.487656112e-01 -9.487656112e-01 2.881644327e+00 2.881644327e+00 2.44 -4.912738724e-01 -4.912738724e-01 1.682758848e+00 1.682758848e+00 -1.029432733e+00 -1.029432733e+00 2.510425938e+00 2.510425938e+00 2.46 -6.578097259e-01 -6.578097259e-01 1.358841745e+00 1.358841745e+00 -1.105000102e+00 -1.105000102e+00 2.157405508e+00 2.157405508e+00 2.48 -8.143243244e-01 -8.143243244e-01 1.051854731e+00 1.051854731e+00 -1.175674841e+00 -1.175674841e+00 1.821865669e+00 1.821865669e+00 2.50 -9.612674808e-01 -9.612674808e-01 7.611005567e-01 7.611005567e-01 -1.241656331e+00 -1.241656331e+00 1.503114551e+00 1.503114551e+00 2.52 -1.099070643e+00 -1.099070643e+00 4.859078325e-01 4.859078325e-01 -1.303136505e+00 -1.303136505e+00 1.200484937e+00 1.200484937e+00 2.54 -1.228147627e+00 -1.228147627e+00 2.256301265e-01 2.256301265e-01 -1.360300129e+00 -1.360300129e+00 9.133334365e-01 9.133334365e-01 2.56 -1.348895314e+00 -1.348895314e+00 -2.035490893e-02 -2.035490893e-02 -1.413325091e+00 -1.413325091e+00 6.410396893e-01 6.410396893e-01 2.58 -1.461694329e+00 -1.461694329e+00 -2.526463836e-01 -2.526463836e-01 -1.462389398e+00 -1.462389398e+00 3.830055969e-01 3.830055969e-01 2.60 -1.566909686e+00 -1.566909686e+00 -4.718209829e-01 -4.718209829e-01 -1.507668630e+00 -1.507668630e+00 1.386545746e-01 1.386545746e-01 2.62 -1.664891405e+00 -1.664891405e+00 -6.784337577e-01 -6.784337577e-01 -1.549279398e+00 -1.549279398e+00 -9.256917119e-02 -9.256917119e-02 2.64 -1.755975112e+00 -1.755975112e+00 -8.730188850e-01 -8.730188850e-01 -1.587399070e+00 -1.587399070e+00 -3.112013425e-01 -3.112013425e-01 2.66 -1.840482607e+00 -1.840482607e+00 -1.056090404e+00 -1.056090404e+00 -1.622174766e+00 -1.622174766e+00 -5.177582268e-01 -5.177582268e-01 2.68 -1.918722415e+00 -1.918722415e+00 -1.228142929e+00 -1.228142929e+00 -1.653748132e+00 -1.653748132e+00 -7.127373528e-01 -7.127373528e-01 2.70 -1.990990313e+00 -1.990990313e+00 -1.389652331e+00 -1.389652331e+00 -1.682255549e+00 -1.682255549e+00 -8.966181254e-01 -8.966181254e-01 2.72 -2.057569832e+00 -2.057569832e+00 -1.541076407e+00 -1.541076407e+00 -1.707828332e+00 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