# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-K-H-Jeon-J-B-Lee-B-J--Mg-Sn # implementation = 2015--Kim-K-H--Mg-Sn--LAMMPS--ipr1 # composition = MgSn # 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 2.165246432e+02 2.165246432e+02 nan nan 0.90 nan nan nan nan 2.055649764e+02 2.055649764e+02 nan nan 0.92 nan nan nan nan 1.951236005e+02 1.951236005e+02 nan nan 0.94 nan nan nan nan 1.851769478e+02 1.851769478e+02 nan nan 0.96 nan nan nan nan 1.757024990e+02 1.757024990e+02 nan nan 0.98 nan nan nan nan 1.666787366e+02 1.666787366e+02 nan nan 1.00 nan nan nan nan 1.580851011e+02 1.580851011e+02 nan nan 1.02 nan nan nan nan 1.499019485e+02 1.499019485e+02 nan nan 1.04 3.015089035e+02 3.015089035e+02 nan nan 1.421105102e+02 1.421105102e+02 nan nan 1.06 2.866334097e+02 2.866334097e+02 nan nan 1.346928542e+02 1.346928542e+02 nan nan 1.08 2.724474670e+02 2.724474670e+02 nan nan 1.276318486e+02 1.276318486e+02 nan nan 1.10 2.589203560e+02 2.589203560e+02 nan nan 1.209111259e+02 1.209111259e+02 nan nan 1.12 2.460226889e+02 2.460226889e+02 4.080641174e+02 4.080641174e+02 1.145150497e+02 1.145150497e+02 nan nan 1.14 2.337263523e+02 2.337263523e+02 3.876267619e+02 3.876267619e+02 1.084286822e+02 1.084286822e+02 4.396362971e+02 4.396362971e+02 1.16 2.220044540e+02 2.220044540e+02 3.681499742e+02 3.681499742e+02 1.026377537e+02 1.026377537e+02 4.181190117e+02 4.181190117e+02 1.18 2.108312700e+02 2.108312700e+02 3.495904841e+02 3.495904841e+02 9.712863288e+01 9.712863288e+01 3.975868430e+02 3.975868430e+02 1.20 2.001821956e+02 2.001821956e+02 3.319069097e+02 3.319069097e+02 9.188829898e+01 9.188829898e+01 3.779967145e+02 3.779967145e+02 1.22 1.900336974e+02 1.900336974e+02 3.150596772e+02 3.150596772e+02 8.690431459e+01 8.690431459e+01 3.593073690e+02 3.593073690e+02 1.24 1.803632675e+02 1.803632675e+02 2.990109442e+02 2.990109442e+02 8.216480007e+01 8.216480007e+01 3.414792943e+02 3.414792943e+02 1.26 1.711493800e+02 1.711493800e+02 2.837245258e+02 2.837245258e+02 7.765840896e+01 7.765840896e+01 3.244746512e+02 3.244746512e+02 1.28 1.623714490e+02 1.623714490e+02 2.691658235e+02 2.691658235e+02 7.337430446e+01 7.337430446e+01 3.082572048e+02 3.082572048e+02 1.30 1.540097887e+02 1.540097887e+02 2.553017579e+02 2.553017579e+02 6.930213691e+01 6.930213691e+01 2.927922585e+02 2.927922585e+02 1.32 1.460455742e+02 1.460455742e+02 2.421007037e+02 2.421007037e+02 6.543202235e+01 6.543202235e+01 2.780465904e+02 2.780465904e+02 1.34 1.384608057e+02 1.384608057e+02 2.295324271e+02 2.295324271e+02 6.175452192e+01 6.175452192e+01 2.639883923e+02 2.639883923e+02 1.36 1.312382722e+02 1.312382722e+02 2.175680268e+02 2.175680268e+02 5.826062223e+01 5.826062223e+01 2.505872118e+02 2.505872118e+02 1.38 1.243615185e+02 1.243615185e+02 2.061798762e+02 2.061798762e+02 5.494171655e+01 5.494171655e+01 2.378138958e+02 2.378138958e+02 1.40 1.178148121e+02 1.178148121e+02 1.953415692e+02 1.953415692e+02 5.178958688e+01 5.178958688e+01 2.256405366e+02 2.256405366e+02 1.42 1.115831128e+02 1.115831128e+02 1.850278675e+02 1.850278675e+02 4.879638670e+01 4.879638670e+01 2.140404208e+02 2.140404208e+02 1.44 1.056520426e+02 1.056520426e+02 1.752146504e+02 1.752146504e+02 4.595462463e+01 4.595462463e+01 2.029879790e+02 2.029879790e+02 1.46 1.000078573e+02 1.000078573e+02 1.658788667e+02 1.658788667e+02 4.325714863e+01 4.325714863e+01 1.924587389e+02 1.924587389e+02 1.48 9.463741930e+01 9.463741930e+01 1.569984886e+02 1.569984886e+02 4.069713106e+01 4.069713106e+01 1.824292794e+02 1.824292794e+02 1.50 8.952817160e+01 8.952817160e+01 1.485524676e+02 1.485524676e+02 3.826805425e+01 3.826805425e+01 1.728771866e+02 1.728771866e+02 1.52 8.466811251e+01 8.466811251e+01 1.405206920e+02 1.405206920e+02 3.596369681e+01 3.596369681e+01 1.637810122e+02 1.637810122e+02 1.54 8.004577191e+01 8.004577191e+01 1.328839467e+02 1.328839467e+02 3.377812047e+01 3.377812047e+01 1.551202329e+02 1.551202329e+02 1.56 7.565018822e+01 7.565018822e+01 1.256238741e+02 1.256238741e+02 3.170565754e+01 3.170565754e+01 1.468752119e+02 1.468752119e+02 1.58 7.147088651e+01 7.147088651e+01 1.187229371e+02 1.187229371e+02 2.974089889e+01 2.974089889e+01 1.390271618e+02 1.390271618e+02 1.60 6.749785739e+01 6.749785739e+01 1.121643834e+02 1.121643834e+02 2.787868247e+01 2.787868247e+01 1.315581089e+02 1.315581089e+02 1.62 6.372153691e+01 6.372153691e+01 1.059322114e+02 1.059322114e+02 2.611408233e+01 2.611408233e+01 1.244508591e+02 1.244508591e+02 1.64 6.013278727e+01 6.013278727e+01 1.000111378e+02 1.000111378e+02 2.444239812e+01 2.444239812e+01 1.176889654e+02 1.176889654e+02 1.66 5.672287830e+01 5.672287830e+01 9.438656615e+01 9.438656615e+01 2.285914505e+01 2.285914505e+01 1.112566959e+02 1.112566959e+02 1.68 5.348346985e+01 5.348346985e+01 8.904455680e+01 8.904455680e+01 2.136004431e+01 2.136004431e+01 1.051390046e+02 1.051390046e+02 1.70 5.040659480e+01 5.040659480e+01 8.397179845e+01 8.397179845e+01 1.994101386e+01 1.994101386e+01 9.932150174e+01 9.932150174e+01 1.72 4.748464286e+01 4.748464286e+01 7.915558065e+01 7.915558065e+01 1.859815967e+01 1.859815967e+01 9.379042630e+01 9.379042630e+01 1.74 4.471034505e+01 4.471034505e+01 7.458376749e+01 7.458376749e+01 1.732776733e+01 1.732776733e+01 8.853261967e+01 8.853261967e+01 1.76 4.207675884e+01 4.207675884e+01 7.024477247e+01 7.024477247e+01 1.612629403e+01 1.612629403e+01 8.353549995e+01 8.353549995e+01 1.78 3.957725392e+01 3.957725392e+01 6.612753443e+01 6.612753443e+01 1.499036088e+01 1.499036088e+01 7.878703761e+01 7.878703761e+01 1.80 3.720549855e+01 3.720549855e+01 6.222149449e+01 6.222149449e+01 1.391674555e+01 1.391674555e+01 7.427573205e+01 7.427573205e+01 1.82 3.495544657e+01 3.495544657e+01 5.851657398e+01 5.851657398e+01 1.290237533e+01 1.290237533e+01 6.999058916e+01 6.999058916e+01 1.84 3.282132489e+01 3.282132489e+01 5.500315331e+01 5.500315331e+01 1.194432035e+01 1.194432035e+01 6.592109980e+01 6.592109980e+01 1.86 3.079762151e+01 3.079762151e+01 5.167205178e+01 5.167205178e+01 1.103978720e+01 1.103978720e+01 6.205721914e+01 6.205721914e+01 1.88 2.887907414e+01 2.887907414e+01 4.851450822e+01 4.851450822e+01 1.018611281e+01 1.018611281e+01 5.838934691e+01 5.838934691e+01 1.90 2.706065921e+01 2.706065921e+01 4.552216243e+01 4.552216243e+01 9.380758554e+00 9.380758554e+00 5.490830839e+01 5.490830839e+01 1.92 2.533758141e+01 2.533758141e+01 4.268703752e+01 4.268703752e+01 8.621304708e+00 8.621304708e+00 5.160533628e+01 5.160533628e+01 1.94 2.370526362e+01 2.370526362e+01 4.000152292e+01 4.000152292e+01 7.905445038e+00 7.905445038e+00 4.847205326e+01 4.847205326e+01 1.96 2.215933738e+01 2.215933738e+01 3.745835812e+01 3.745835812e+01 7.230981707e+00 7.230981707e+00 4.550045525e+01 4.550045525e+01 1.98 2.069563363e+01 2.069563363e+01 3.505061719e+01 3.505061719e+01 6.595820378e+00 6.595820378e+00 4.268289547e+01 4.268289547e+01 2.00 1.931017398e+01 1.931017398e+01 3.277169387e+01 3.277169387e+01 5.997965532e+00 5.997965532e+00 4.001206905e+01 4.001206905e+01 2.02 1.799916224e+01 1.799916224e+01 3.061528738e+01 3.061528738e+01 5.435515997e+00 5.435515997e+00 3.748099836e+01 3.748099836e+01 2.04 1.675897639e+01 1.675897639e+01 2.857538880e+01 2.857538880e+01 4.906660675e+00 4.906660675e+00 3.508301890e+01 3.508301890e+01 2.06 1.558616090e+01 1.558616090e+01 2.664626806e+01 2.664626806e+01 4.409674454e+00 4.409674454e+00 3.281176581e+01 3.281176581e+01 2.08 1.447741931e+01 1.447741931e+01 2.482246147e+01 2.482246147e+01 3.942914301e+00 3.942914301e+00 3.066116096e+01 3.066116096e+01 2.10 1.342960721e+01 1.342960721e+01 2.309875985e+01 2.309875985e+01 3.504815533e+00 3.504815533e+00 2.862540051e+01 2.862540051e+01 2.12 1.243972547e+01 1.243972547e+01 2.147019708e+01 2.147019708e+01 3.093888243e+00 3.093888243e+00 2.669894307e+01 2.669894307e+01 2.14 1.150491379e+01 1.150491379e+01 1.993203923e+01 1.993203923e+01 2.708713898e+00 2.708713898e+00 2.487649831e+01 2.487649831e+01 2.16 1.062244454e+01 1.062244454e+01 1.847977412e+01 1.847977412e+01 2.347942073e+00 2.347942073e+00 2.315301610e+01 2.315301610e+01 2.18 9.789716804e+00 9.789716804e+00 1.710910136e+01 1.710910136e+01 2.010287339e+00 2.010287339e+00 2.152367601e+01 2.152367601e+01 2.20 9.004250754e+00 9.004250754e+00 1.581592282e+01 1.581592282e+01 1.694526288e+00 1.694526288e+00 1.998387735e+01 1.998387735e+01 2.22 8.263682243e+00 8.263682243e+00 1.459633348e+01 1.459633348e+01 1.399494687e+00 1.399494687e+00 1.852922960e+01 1.852922960e+01 2.24 7.565757620e+00 7.565757620e+00 1.344661273e+01 1.344661273e+01 1.124084762e+00 1.124084762e+00 1.715554321e+01 1.715554321e+01 2.26 6.908328784e+00 6.908328784e+00 1.236321602e+01 1.236321602e+01 8.672425986e-01 8.672425986e-01 1.585882082e+01 1.585882082e+01 2.28 6.289348448e+00 6.289348448e+00 1.134276690e+01 1.134276690e+01 6.279656637e-01 6.279656637e-01 1.463524888e+01 1.463524888e+01 2.30 5.706865612e+00 5.706865612e+00 1.038204936e+01 1.038204936e+01 4.053004325e-01 4.053004325e-01 1.348118955e+01 1.348118955e+01 2.32 5.159021231e+00 5.159021231e+00 9.478000588e+00 9.478000588e+00 1.983401246e-01 1.983401246e-01 1.239317299e+01 1.239317299e+01 2.34 4.644044074e+00 4.644044074e+00 8.627703952e+00 8.627703952e+00 6.222539624e-03 6.222539624e-03 1.136789000e+01 1.136789000e+01 2.36 4.160246763e+00 4.160246763e+00 7.828382368e+00 7.828382368e+00 -1.718720096e-01 -1.718720096e-01 1.040218491e+01 1.040218491e+01 2.38 3.706021985e+00 3.706021985e+00 7.077391918e+00 7.077391918e+00 -3.367226721e-01 -3.367226721e-01 9.493048855e+00 9.493048855e+00 2.40 3.279838870e+00 3.279838870e+00 6.372215762e+00 6.372215762e+00 -4.890699448e-01 -4.890699448e-01 8.637613232e+00 8.637613232e+00 2.42 2.880239525e+00 2.880239525e+00 5.710458321e+00 5.710458321e+00 -6.296174747e-01 -6.296174747e-01 7.833143535e+00 7.833143535e+00 2.44 2.505835729e+00 2.505835729e+00 5.089839711e+00 5.089839711e+00 -7.590337794e-01 -7.590337794e-01 7.077033397e+00 7.077033397e+00 2.46 2.155305760e+00 2.155305760e+00 4.508190430e+00 4.508190430e+00 -8.779538911e-01 -8.779538911e-01 6.366798901e+00 6.366798901e+00 2.48 1.827391372e+00 1.827391372e+00 3.963446276e+00 3.963446276e+00 -9.869809259e-01 -9.869809259e-01 5.700073141e+00 5.700073141e+00 2.50 1.520894902e+00 1.520894902e+00 3.453643492e+00 3.453643492e+00 -1.086687584e+00 -1.086687584e+00 5.074601004e+00 5.074601004e+00 2.52 1.234676500e+00 1.234676500e+00 2.976914127e+00 2.976914127e+00 -1.177617578e+00 -1.177617578e+00 4.488234185e+00 4.488234185e+00 2.54 9.676514880e-01 9.676514880e-01 2.531481606e+00 2.531481606e+00 -1.260287006e+00 -1.260287006e+00 3.938926413e+00 3.938926413e+00 2.56 7.187878310e-01 7.187878310e-01 2.115656489e+00 2.115656489e+00 -1.335185657e+00 -1.335185657e+00 3.424728885e+00 3.424728885e+00 2.58 4.871037218e-01 4.871037218e-01 1.727832433e+00 1.727832433e+00 -1.402781880e+00 -1.402781880e+00 2.943785889e+00 2.943785889e+00 2.60 2.716652716e-01 2.716652716e-01 1.366482320e+00 1.366482320e+00 -1.463521879e+00 -1.463521879e+00 2.494330625e+00 2.494330625e+00 2.62 7.158430371e-02 7.158430371e-02 1.030154569e+00 1.030154569e+00 -1.517801569e+00 -1.517801569e+00 2.074681201e+00 2.074681201e+00 2.64 -1.139837554e-01 -1.139837554e-01 7.174696062e-01 7.174696062e-01 -1.566030573e+00 -1.566030573e+00 1.683236804e+00 1.683236804e+00 2.66 -2.858418913e-01 -2.858418913e-01 4.271165000e-01 4.271165000e-01 -1.608584707e+00 -1.608584707e+00 1.318474034e+00 1.318474034e+00 2.68 -4.447534270e-01 -4.447534270e-01 1.578497411e-01 1.578497411e-01 -1.645820153e+00 -1.645820153e+00 9.789434038e-01 9.789434038e-01 2.70 -5.914438629e-01 -5.914438629e-01 -9.151382898e-02 -9.151382898e-02 -1.678074397e+00 -1.678074397e+00 6.632659784e-01 6.632659784e-01 2.72 -7.266026345e-01 -7.266026345e-01 -3.220979513e-01 -3.220979513e-01 -1.705667136e+00 -1.705667136e+00 3.701301735e-01 3.701301735e-01 2.74 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