# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2007--Lee-B-J-Jang-J-W--Fe-H # implementation = 2007--Lee-B-J--Fe-H--LAMMPS--ipr1 # composition = FeH # 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 2.023761163e+02 2.023761163e+02 nan nan 0.64 nan nan nan nan 1.827160071e+02 1.827160071e+02 nan nan 0.66 nan nan nan nan 1.648498994e+02 1.648498994e+02 nan nan 0.68 nan nan nan nan 1.486197592e+02 1.486197592e+02 nan nan 0.70 nan nan nan nan 1.338811164e+02 1.338811164e+02 nan nan 0.72 3.496201226e+02 3.496201226e+02 nan nan 1.205019274e+02 1.205019274e+02 nan nan 0.74 3.176298399e+02 3.176298399e+02 nan nan 1.083615302e+02 1.083615302e+02 nan nan 0.76 2.883951310e+02 2.883951310e+02 nan nan 9.734968621e+01 9.734968621e+01 nan nan 0.78 2.616869448e+02 2.616869448e+02 3.240511435e+02 3.240511435e+02 8.736570051e+01 8.736570051e+01 nan nan 0.80 2.372947917e+02 2.372947917e+02 2.963529435e+02 2.963529435e+02 7.831761502e+01 7.831761502e+01 3.352206292e+02 3.352206292e+02 0.82 2.150252702e+02 2.150252702e+02 2.709248679e+02 2.709248679e+02 7.012146828e+01 7.012146828e+01 3.072728621e+02 3.072728621e+02 0.84 1.947007082e+02 1.947007082e+02 2.475842985e+02 2.475842985e+02 6.270061661e+01 6.270061661e+01 2.815861634e+02 2.815861634e+02 0.86 1.761579103e+02 1.761579103e+02 2.261631757e+02 2.261631757e+02 5.598511157e+01 5.598511157e+01 2.579794334e+02 2.579794334e+02 0.88 1.592470034e+02 1.592470034e+02 2.065068449e+02 2.065068449e+02 4.991112922e+01 4.991112922e+01 2.362860325e+02 2.362860325e+02 0.90 1.438303722e+02 1.438303722e+02 1.884729936e+02 1.884729936e+02 4.442044694e+01 4.442044694e+01 2.163526294e+02 2.163526294e+02 0.92 1.297816791e+02 1.297816791e+02 1.719306718e+02 1.719306718e+02 3.945996389e+01 3.945996389e+01 1.980381402e+02 1.980381402e+02 0.94 1.169849595e+02 1.169849595e+02 1.567593908e+02 1.567593908e+02 3.498126162e+01 3.498126162e+01 1.812127518e+02 1.812127518e+02 0.96 1.053337900e+02 1.053337900e+02 1.428482916e+02 1.428482916e+02 3.094020149e+01 3.094020149e+01 1.657570231e+02 1.657570231e+02 0.98 9.473052074e+01 9.473052074e+01 1.300953808e+02 1.300953808e+02 2.729655584e+01 2.729655584e+01 1.515610574e+02 1.515610574e+02 1.00 8.508556903e+01 8.508556903e+01 1.184068249e+02 1.184068249e+02 2.401367032e+01 2.401367032e+01 1.385237410e+02 1.385237410e+02 1.02 7.631676845e+01 7.631676845e+01 1.076963020e+02 1.076963020e+02 2.105815459e+01 2.105815459e+01 1.265520423e+02 1.265520423e+02 1.04 6.834876951e+01 6.834876951e+01 9.788440393e+01 9.788440393e+01 1.839959918e+01 1.839959918e+01 1.155603661e+02 1.155603661e+02 1.06 6.111248782e+01 6.111248782e+01 8.889808608e+01 8.889808608e+01 1.601031633e+01 1.601031633e+01 1.054699605e+02 1.054699605e+02 1.08 5.454459592e+01 5.454459592e+01 8.067016047e+01 8.067016047e+01 1.386510289e+01 1.386510289e+01 9.620836984e+01 9.620836984e+01 1.10 4.858705563e+01 4.858705563e+01 7.313882929e+01 7.313882929e+01 1.194102325e+01 1.194102325e+01 8.770893234e+01 8.770893234e+01 1.12 4.318668748e+01 4.318668748e+01 6.624725530e+01 6.624725530e+01 1.021721089e+01 1.021721089e+01 7.991031685e+01 7.991031685e+01 1.14 3.829477453e+01 3.829477453e+01 5.994316634e+01 5.994316634e+01 8.674686806e+00 8.674686806e+00 7.275609718e+01 7.275609718e+01 1.16 3.386669781e+01 3.386669781e+01 5.417849117e+01 5.417849117e+01 7.296193555e+00 7.296193555e+00 6.619436016e+01 6.619436016e+01 1.18 2.986160083e+01 2.986160083e+01 4.890902429e+01 4.890902429e+01 6.066043458e+00 6.066043458e+00 6.017734503e+01 6.017734503e+01 1.20 2.624208107e+01 2.624208107e+01 4.409411737e+01 4.409411737e+01 4.969979914e+00 4.969979914e+00 5.466111157e+01 5.466111157e+01 1.22 2.297390614e+01 2.297390614e+01 3.969639518e+01 3.969639518e+01 3.995050644e+00 3.995050644e+00 4.960523485e+01 4.960523485e+01 1.24 2.002575272e+01 2.002575272e+01 3.568149411e+01 3.568149411e+01 3.129491890e+00 3.129491890e+00 4.497252424e+01 4.497252424e+01 1.26 1.736896661e+01 1.736896661e+01 3.201782155e+01 3.201782155e+01 2.362622641e+00 2.362622641e+00 4.072876493e+01 4.072876493e+01 1.28 1.497734200e+01 1.497734200e+01 2.867633430e+01 2.867633430e+01 1.684748038e+00 1.684748038e+00 3.684248010e+01 3.684248010e+01 1.30 1.282691867e+01 1.282691867e+01 2.563033476e+01 2.563033476e+01 1.087071181e+00 1.087071181e+00 3.328471212e+01 3.328471212e+01 1.32 1.089579552e+01 1.089579552e+01 2.285528322e+01 2.285528322e+01 5.616126263e-01 5.616126263e-01 3.002882121e+01 3.002882121e+01 1.34 9.163959255e+00 9.163959255e+00 2.032862520e+01 2.032862520e+01 1.011369179e-01 1.011369179e-01 2.705030019e+01 2.705030019e+01 1.36 7.613126945e+00 7.613126945e+00 1.802963248e+01 1.802963248e+01 -3.009144438e-01 -3.009144438e-01 2.432660411e+01 2.432660411e+01 1.38 6.226601422e+00 6.226601422e+00 1.593925686e+01 1.593925686e+01 -6.504841501e-01 -6.504841501e-01 2.183699340e+01 2.183699340e+01 1.40 4.989138430e+00 4.989138430e+00 1.403999556e+01 1.403999556e+01 -9.529548486e-01 -9.529548486e-01 1.956238969e+01 1.956238969e+01 1.42 3.886824635e+00 3.886824635e+00 1.231576730e+01 1.231576730e+01 -1.213199990e+00 -1.213199990e+00 1.748524302e+01 1.748524302e+01 1.44 2.906965607e+00 2.906965607e+00 1.075179838e+01 1.075179838e+01 -1.435630177e+00 -1.435630177e+00 1.558940980e+01 1.558940980e+01 1.46 2.037982977e+00 2.037982977e+00 9.334517763e+00 9.334517763e+00 -1.624235408e+00 -1.624235408e+00 1.386004047e+01 1.386004047e+01 1.48 1.269320047e+00 1.269320047e+00 8.051460542e+00 8.051460542e+00 -1.782623564e+00 -1.782623564e+00 1.228347611e+01 1.228347611e+01 1.50 5.913551551e-01 5.913551551e-01 6.891179163e+00 6.891179163e+00 -1.914055470e+00 -1.914055470e+00 1.084715343e+01 1.084715343e+01 1.52 -4.677816000e-03 -4.677816000e-03 5.843161690e+00 5.843161690e+00 -2.021476339e+00 -2.021476339e+00 9.539517207e+00 9.539517207e+00 1.54 -5.267623609e-01 -5.267623609e-01 4.897756623e+00 4.897756623e+00 -2.107142392e+00 -2.107142392e+00 8.349939872e+00 8.349939872e+00 1.56 -9.821662426e-01 -9.821662426e-01 4.046103713e+00 4.046103713e+00 -2.172652295e+00 -2.172652295e+00 7.268647426e+00 7.268647426e+00 1.58 -1.377502834e+00 -1.377502834e+00 3.280070318e+00 3.280070318e+00 -2.223067076e+00 -2.223067076e+00 6.286651317e+00 6.286651317e+00 1.60 -1.718787360e+00 -1.718787360e+00 2.592192828e+00 2.592192828e+00 -2.258645014e+00 -2.258645014e+00 5.395685763e+00 5.395685763e+00 1.62 -2.011488457e+00 -2.011488457e+00 1.975622793e+00 1.975622793e+00 -2.281143233e+00 -2.281143233e+00 4.588150074e+00 4.588150074e+00 1.64 -2.260575428e+00 -2.260575428e+00 1.424077345e+00 1.424077345e+00 -2.292143393e+00 -2.292143393e+00 3.857055590e+00 3.857055590e+00 1.66 -2.470561540e+00 -2.470561540e+00 9.317935894e-01 9.317935894e-01 -2.293068167e+00 -2.293068167e+00 3.195976849e+00 3.195976849e+00 1.68 -2.645543695e+00 -2.645543695e+00 4.934866453e-01 4.934866453e-01 -2.285196216e+00 -2.285196216e+00 2.599006667e+00 2.599006667e+00 1.70 -2.789238766e+00 -2.789238766e+00 1.043110449e-01 1.043110449e-01 -2.269675808e+00 -2.269675808e+00 2.060714797e+00 2.060714797e+00 1.72 -2.905016869e+00 -2.905016869e+00 -2.401747824e-01 -2.401747824e-01 -2.247537180e+00 -2.247537180e+00 1.576109887e+00 1.576109887e+00 1.74 -2.995931826e+00 -2.995931826e+00 -5.440411803e-01 -5.440411803e-01 -2.219703775e+00 -2.219703775e+00 1.140604477e+00 1.140604477e+00 1.76 -3.064749049e+00 -3.064749049e+00 -8.110173215e-01 -8.110173215e-01 -2.187002445e+00 -2.187002445e+00 7.499827878e-01 7.499827878e-01 1.78 -3.113971059e+00 -3.113971059e+00 -1.044518857e+00 -1.044518857e+00 -2.150172712e+00 -2.150172712e+00 4.003710790e-01 4.003710790e-01 1.80 -3.145860830e+00 -3.145860830e+00 -1.247673349e+00 -1.247673349e+00 -2.109875177e+00 -2.109875177e+00 8.821036800e-02 8.821036800e-02 1.82 -3.162463146e+00 -3.162463146e+00 -1.423343670e+00 -1.423343670e+00 -2.066699149e+00 -2.066699149e+00 -1.897686755e-01 -1.897686755e-01 1.84 -3.165624121e+00 -3.165624121e+00 -1.574149526e+00 -1.574149526e+00 -2.021169567e+00 -2.021169567e+00 -4.365688351e-01 -4.365688351e-01 1.86 -3.157009062e+00 -3.157009062e+00 -1.702487249e+00 -1.702487249e+00 -1.973753278e+00 -1.973753278e+00 -6.549476128e-01 -6.549476128e-01 1.88 -3.138118777e+00 -3.138118777e+00 -1.810548012e+00 -1.810548012e+00 -1.924864726e+00 -1.924864726e+00 -8.474368017e-01 -8.474368017e-01 1.90 -3.110304486e+00 -3.110304486e+00 -1.900334579e+00 -1.900334579e+00 -1.874871116e+00 -1.874871116e+00 -1.016360502e+00 -1.016360502e+00 1.92 -3.074781443e+00 -3.074781443e+00 -1.973676706e+00 -1.973676706e+00 -1.824097087e+00 -1.824097087e+00 -1.163851704e+00 -1.163851704e+00 1.94 -3.032641372e+00 -3.032641372e+00 -2.032245319e+00 -2.032245319e+00 -1.772828947e+00 -1.772828947e+00 -1.291867550e+00 -1.291867550e+00 1.96 -2.984863821e+00 -2.984863821e+00 -2.077565536e+00 -2.077565536e+00 -1.721318512e+00 -1.721318512e+00 -1.402203385e+00 -1.402203385e+00 1.98 -2.932326526e+00 -2.932326526e+00 -2.111028662e+00 -2.111028662e+00 -1.669786579e+00 -1.669786579e+00 -1.496505694e+00 -1.496505694e+00 2.00 -2.875814869e+00 -2.875814869e+00 -2.133903207e+00 -2.133903207e+00 -1.618426070e+00 -1.618426070e+00 -1.576284007e+00 -1.576284007e+00 2.02 -2.816030499e+00 -2.816030499e+00 -2.147345022e+00 -2.147345022e+00 -1.567404876e+00 -1.567404876e+00 -1.642921858e+00 -1.642921858e+00 2.04 -2.753599201e+00 -2.753599201e+00 -2.152406621e+00 -2.152406621e+00 -1.516868434e+00 -1.516868434e+00 -1.697686884e+00 -1.697686884e+00 2.06 -2.689078059e+00 -2.689078059e+00 -2.150045751e+00 -2.150045751e+00 -1.466942048e+00 -1.466942048e+00 -1.741740109e+00 -1.741740109e+00 2.08 -2.622961994e+00 -2.622961994e+00 -2.141133276e+00 -2.141133276e+00 -1.417733001e+00 -1.417733001e+00 -1.776144491e+00 -1.776144491e+00 2.10 -2.555689708e+00 -2.555689708e+00 -2.126460416e+00 -2.126460416e+00 -1.369332448e+00 -1.369332448e+00 -1.801872801e+00 -1.801872801e+00 2.12 -2.487649109e+00 -2.487649109e+00 -2.106745413e+00 -2.106745413e+00 -1.321817137e+00 -1.321817137e+00 -1.819814970e+00 -1.819814970e+00 2.14 -2.419182232e+00 -2.419182232e+00 -2.082639652e+00 -2.082639652e+00 -1.275250961e+00 -1.275250961e+00 -1.830784580e+00 -1.830784580e+00 2.16 -2.350589735e+00 -2.350589735e+00 -2.054688746e+00 -2.054688746e+00 -1.226815529e+00 -1.226815529e+00 -1.835525134e+00 -1.835525134e+00 2.18 -2.282134974e+00 -2.282134974e+00 -2.022606027e+00 -2.022606027e+00 -1.123758047e+00 -1.123758047e+00 -1.834715703e+00 -1.834715703e+00 2.20 -2.214047713e+00 -2.214047713e+00 -1.986006236e+00 -1.986006236e+00 -9.567306749e-01 -9.567306749e-01 -1.828976130e+00 -1.828976130e+00 2.22 -2.146527494e+00 -2.146527494e+00 -1.949517391e+00 -1.949517391e+00 -9.150973856e-01 -9.150973856e-01 -1.818871830e+00 -1.818871830e+00 2.24 -2.079746700e+00 -2.079746700e+00 -1.911346243e+00 -1.911346243e+00 -8.815080674e-01 -8.815080674e-01 -1.804918211e+00 -1.804918211e+00 2.26 -2.013853330e+00 -2.013853330e+00 -1.871573910e+00 -1.871573910e+00 -8.487052402e-01 -8.487052402e-01 -1.787584743e+00 -1.787584743e+00 2.28 -1.948973526e+00 -1.948973526e+00 -1.830518043e+00 -1.830518043e+00 -8.167115090e-01 -8.167115090e-01 -1.767298709e+00 -1.767298709e+00 2.30 -1.885213854e+00 -1.885213854e+00 -1.788463594e+00 -1.788463594e+00 -7.855440488e-01 -7.855440488e-01 -1.744448649e+00 -1.744448649e+00 2.32 -1.822663379e+00 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