# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = CrH # 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 3.230866749e+02 3.230866749e+02 nan nan 0.86 nan nan nan nan 3.212364427e+02 3.212364427e+02 nan nan 0.88 nan nan nan nan 3.195030902e+02 3.195030902e+02 nan nan 0.90 nan nan nan nan 3.178634756e+02 3.178634756e+02 nan nan 0.92 nan nan nan nan 3.163112377e+02 3.163112377e+02 nan nan 0.94 3.256405586e+02 3.256405586e+02 nan nan 3.148559675e+02 3.148559675e+02 nan nan 0.96 3.232768488e+02 3.232768488e+02 nan nan 3.133716296e+02 3.133716296e+02 nan nan 0.98 3.212110001e+02 3.212110001e+02 nan nan 3.120516547e+02 3.120516547e+02 nan nan 1.00 3.192652933e+02 3.192652933e+02 nan nan 3.107865156e+02 3.107865156e+02 nan nan 1.02 3.173965951e+02 3.173965951e+02 nan nan 3.095876004e+02 3.095876004e+02 nan nan 1.04 3.155929395e+02 3.155929395e+02 nan nan 3.084791830e+02 3.084791830e+02 nan nan 1.06 3.138752144e+02 3.138752144e+02 nan nan 3.073815354e+02 3.073815354e+02 nan nan 1.08 3.122622280e+02 3.122622280e+02 3.176812719e+02 3.176812719e+02 3.062838570e+02 3.062838570e+02 3.450073318e+02 3.450073318e+02 1.10 3.107394902e+02 3.107394902e+02 3.155746304e+02 3.155746304e+02 3.052770484e+02 3.052770484e+02 3.434096838e+02 3.434096838e+02 1.12 3.092982076e+02 3.092982076e+02 3.136450160e+02 3.136450160e+02 3.043470961e+02 3.043470961e+02 3.418521813e+02 3.418521813e+02 1.14 3.079452959e+02 3.079452959e+02 3.118879910e+02 3.118879910e+02 3.034862002e+02 3.034862002e+02 3.403409327e+02 3.403409327e+02 1.16 3.066834614e+02 3.066834614e+02 3.103075994e+02 3.103075994e+02 3.026909285e+02 3.026909285e+02 3.389066076e+02 3.389066076e+02 1.18 3.055321183e+02 3.055321183e+02 3.088959656e+02 3.088959656e+02 3.019533242e+02 3.019533242e+02 3.374002846e+02 3.374002846e+02 1.20 3.045072681e+02 3.045072681e+02 3.076218777e+02 3.076218777e+02 2.175237146e+02 2.175237146e+02 3.356555586e+02 3.356555586e+02 1.22 3.035604702e+02 3.035604702e+02 3.064557755e+02 3.064557755e+02 1.464745792e+02 1.464745792e+02 3.335969868e+02 3.335969868e+02 1.24 3.026561265e+02 3.026561265e+02 3.053947311e+02 3.053947311e+02 1.016492742e+02 1.016492742e+02 3.311752529e+02 3.311752529e+02 1.26 3.018829276e+02 3.018829276e+02 3.044432332e+02 3.044432332e+02 7.167900372e+01 7.167900372e+01 3.283573408e+02 3.283573408e+02 1.28 3.012176870e+02 3.012176870e+02 3.035943186e+02 3.035943186e+02 5.007424548e+01 5.007424548e+01 3.251658061e+02 3.251658061e+02 1.30 3.006297119e+02 3.006297119e+02 3.028362160e+02 3.028362160e+02 3.377950878e+01 3.377950878e+01 3.216936664e+02 3.216936664e+02 1.32 3.001045409e+02 3.001045409e+02 3.021526079e+02 3.021526079e+02 2.144941846e+01 2.144941846e+01 3.180891759e+02 3.180891759e+02 1.34 2.996349835e+02 2.996349835e+02 3.015251575e+02 3.015251575e+02 1.249679419e+01 1.249679419e+01 3.145879042e+02 3.145879042e+02 1.36 2.961935572e+02 2.961935572e+02 3.009487880e+02 3.009487880e+02 6.305520268e+00 6.305520268e+00 3.113826872e+02 3.113826872e+02 1.38 2.135298205e+02 2.135298205e+02 3.004268406e+02 3.004268406e+02 2.408123372e+00 2.408123372e+00 3.085892857e+02 3.085892857e+02 1.40 1.516158101e+02 1.516158101e+02 2.718469821e+02 2.718469821e+02 9.398749332e-02 9.398749332e-02 3.062399213e+02 3.062399213e+02 1.42 1.091753685e+02 1.091753685e+02 2.230077703e+02 2.230077703e+02 -1.230450718e+00 -1.230450718e+00 3.042923823e+02 3.042923823e+02 1.44 7.916655457e+01 7.916655457e+01 1.810339738e+02 1.810339738e+02 -1.915844037e+00 -1.915844037e+00 2.779479986e+02 2.779479986e+02 1.46 5.645802004e+01 5.645802004e+01 1.463642099e+02 1.463642099e+02 -2.216455498e+00 -2.216455498e+00 2.143567380e+02 2.143567380e+02 1.48 3.910308009e+01 3.910308009e+01 1.185935955e+02 1.185935955e+02 -2.381526002e+00 -2.381526002e+00 1.672545478e+02 1.672545478e+02 1.50 2.596628829e+01 2.596628829e+01 9.664852974e+01 9.664852974e+01 -2.528001105e+00 -2.528001105e+00 1.312228460e+02 1.312228460e+02 1.52 1.624160900e+01 1.624160900e+01 7.928876053e+01 7.928876053e+01 -2.776508099e+00 -2.776508099e+00 1.034228808e+02 1.034228808e+02 1.54 9.279884538e+00 9.279884538e+00 6.501294573e+01 6.501294573e+01 -2.991968012e+00 -2.991968012e+00 8.148083264e+01 8.148083264e+01 1.56 4.460000879e+00 4.460000879e+00 5.256731431e+01 5.256731431e+01 -3.171779446e+00 -3.171779446e+00 6.330706866e+01 6.330706866e+01 1.58 1.276418414e+00 1.276418414e+00 4.153489380e+01 4.153489380e+01 -3.307275554e+00 -3.307275554e+00 4.792056392e+01 4.792056392e+01 1.60 -7.256743551e-01 -7.256743551e-01 3.197151162e+01 3.197151162e+01 -3.404385629e+00 -3.404385629e+00 3.531864084e+01 3.531864084e+01 1.62 -1.934160135e+00 -1.934160135e+00 2.392984759e+01 2.392984759e+01 -3.486705458e+00 -3.486705458e+00 2.558260738e+01 2.558260738e+01 1.64 -2.599221218e+00 -2.599221218e+00 1.752759249e+01 1.752759249e+01 -3.573155124e+00 -3.573155124e+00 1.844434363e+01 1.844434363e+01 1.66 -2.907945898e+00 -2.907945898e+00 1.255128518e+01 1.255128518e+01 -3.656175846e+00 -3.656175846e+00 1.341249893e+01 1.341249893e+01 1.68 -3.035909044e+00 -3.035909044e+00 8.681098898e+00 8.681098898e+00 -3.725364944e+00 -3.725364944e+00 9.888015686e+00 9.888015686e+00 1.70 -3.084199991e+00 -3.084199991e+00 5.713673971e+00 5.713673971e+00 -3.775336929e+00 -3.775336929e+00 7.342291025e+00 7.342291025e+00 1.72 -3.188418387e+00 -3.188418387e+00 3.444223385e+00 3.444223385e+00 -3.805719898e+00 -3.805719898e+00 5.408428094e+00 5.408428094e+00 1.74 -3.323818569e+00 -3.323818569e+00 1.613585948e+00 1.613585948e+00 -3.813522713e+00 -3.813522713e+00 3.826217883e+00 3.826217883e+00 1.76 -3.437663929e+00 -3.437663929e+00 9.279344560e-02 9.279344560e-02 -3.796098839e+00 -3.796098839e+00 2.482059728e+00 2.482059728e+00 1.78 -3.535312360e+00 -3.535312360e+00 -1.114401450e+00 -1.114401450e+00 -3.757156757e+00 -3.757156757e+00 1.319897126e+00 1.319897126e+00 1.80 -3.606870309e+00 -3.606870309e+00 -1.979717927e+00 -1.979717927e+00 -3.704962639e+00 -3.704962639e+00 2.963208613e-01 2.963208613e-01 1.82 -3.644363630e+00 -3.644363630e+00 -2.518912892e+00 -2.518912892e+00 -3.646063733e+00 -3.646063733e+00 -6.133057506e-01 -6.133057506e-01 1.84 -3.654175510e+00 -3.654175510e+00 -2.838865593e+00 -2.838865593e+00 -3.583756193e+00 -3.583756193e+00 -1.394701240e+00 -1.394701240e+00 1.86 -3.661828090e+00 -3.661828090e+00 -3.016164764e+00 -3.016164764e+00 -3.520061047e+00 -3.520061047e+00 -2.026331055e+00 -2.026331055e+00 1.88 -3.682614218e+00 -3.682614218e+00 -3.101865316e+00 -3.101865316e+00 -3.455408804e+00 -3.455408804e+00 -2.492196219e+00 -2.492196219e+00 1.90 -3.710264284e+00 -3.710264284e+00 -3.134761452e+00 -3.134761452e+00 -3.389316580e+00 -3.389316580e+00 -2.796285628e+00 -2.796285628e+00 1.92 -3.736357633e+00 -3.736357633e+00 -3.132945103e+00 -3.132945103e+00 -3.324120759e+00 -3.324120759e+00 -2.961172449e+00 -2.961172449e+00 1.94 -3.752134767e+00 -3.752134767e+00 -3.107830443e+00 -3.107830443e+00 -3.261665022e+00 -3.261665022e+00 -3.023384919e+00 -3.023384919e+00 1.96 -3.756059146e+00 -3.756059146e+00 -3.058072854e+00 -3.058072854e+00 -3.198888434e+00 -3.198888434e+00 -3.026328674e+00 -3.026328674e+00 1.98 -3.752271097e+00 -3.752271097e+00 -3.032918878e+00 -3.032918878e+00 -3.121727687e+00 -3.121727687e+00 -3.019635825e+00 -3.019635825e+00 2.00 -3.741218401e+00 -3.741218401e+00 -3.104736427e+00 -3.104736427e+00 -2.999042043e+00 -2.999042043e+00 -2.990634506e+00 -2.990634506e+00 2.02 -3.717469775e+00 -3.717469775e+00 -3.167122064e+00 -3.167122064e+00 -2.806199302e+00 -2.806199302e+00 -2.996427248e+00 -2.996427248e+00 2.04 -3.678595231e+00 -3.678595231e+00 -3.212411074e+00 -3.212411074e+00 -2.579696029e+00 -2.579696029e+00 -3.039879204e+00 -3.039879204e+00 2.06 -3.626476703e+00 -3.626476703e+00 -3.232431929e+00 -3.232431929e+00 -2.379855129e+00 -2.379855129e+00 -3.080299917e+00 -3.080299917e+00 2.08 -3.566971371e+00 -3.566971371e+00 -3.228891547e+00 -3.228891547e+00 -2.189585908e+00 -2.189585908e+00 -3.110329740e+00 -3.110329740e+00 2.10 -3.506041158e+00 -3.506041158e+00 -3.213986861e+00 -3.213986861e+00 -2.024950298e+00 -2.024950298e+00 -3.136856473e+00 -3.136856473e+00 2.12 -3.447720045e+00 -3.447720045e+00 -3.197906146e+00 -3.197906146e+00 -1.885231062e+00 -1.885231062e+00 -3.159198381e+00 -3.159198381e+00 2.14 -3.394539073e+00 -3.394539073e+00 -3.184123784e+00 -3.184123784e+00 -1.766996543e+00 -1.766996543e+00 -3.171037519e+00 -3.171037519e+00 2.16 -3.345955775e+00 -3.345955775e+00 -3.170233593e+00 -3.170233593e+00 -1.674139740e+00 -1.674139740e+00 -3.168007077e+00 -3.168007077e+00 2.18 -3.299089439e+00 -3.299089439e+00 -3.144988331e+00 -3.144988331e+00 -1.607971657e+00 -1.607971657e+00 -3.151520086e+00 -3.151520086e+00 2.20 -3.250263349e+00 -3.250263349e+00 -3.082802331e+00 -3.082802331e+00 -1.568016139e+00 -1.568016139e+00 -3.128676112e+00 -3.128676112e+00 2.22 -3.195851481e+00 -3.195851481e+00 -2.972044905e+00 -2.972044905e+00 -1.542306336e+00 -1.542306336e+00 -3.106325967e+00 -3.106325967e+00 2.24 -3.130579979e+00 -3.130579979e+00 -2.843560635e+00 -2.843560635e+00 -1.507298098e+00 -1.507298098e+00 -3.087712968e+00 -3.087712968e+00 2.26 -3.051946241e+00 -3.051946241e+00 -2.729027502e+00 -2.729027502e+00 -1.451687982e+00 -1.451687982e+00 -3.068109637e+00 -3.068109637e+00 2.28 -2.955964975e+00 -2.955964975e+00 -2.659011708e+00 -2.659011708e+00 -1.382031821e+00 -1.382031821e+00 -3.042489070e+00 -3.042489070e+00 2.30 -2.831993776e+00 -2.831993776e+00 -2.606500543e+00 -2.606500543e+00 -1.319721181e+00 -1.319721181e+00 -3.007082453e+00 -3.007082453e+00 2.32 -2.664006237e+00 -2.664006237e+00 -2.576460940e+00 -2.576460940e+00 -1.285671285e+00 -1.285671285e+00 -2.963309882e+00 -2.963309882e+00 2.34 -2.452606120e+00 -2.452606120e+00 -2.566297947e+00 -2.566297947e+00 -1.283059411e+00 -1.283059411e+00 -2.915814816e+00 -2.915814816e+00 2.36 -2.236465906e+00 -2.236465906e+00 -2.564377178e+00 -2.564377178e+00 -1.298904279e+00 -1.298904279e+00 -2.867387242e+00 -2.867387242e+00 2.38 -2.032451866e+00 -2.032451866e+00 -2.580657078e+00 -2.580657078e+00 -1.318529240e+00 -1.318529240e+00 -2.820821951e+00 -2.820821951e+00 2.40 -1.840043380e+00 -1.840043380e+00 -2.601453204e+00 -2.601453204e+00 -1.337221439e+00 -1.337221439e+00 -2.777872704e+00 -2.777872704e+00 2.42 -1.670210803e+00 -1.670210803e+00 -2.620215268e+00 -2.620215268e+00 -1.352035269e+00 -1.352035269e+00 -2.734430228e+00 -2.734430228e+00 2.44 -1.523072631e+00 -1.523072631e+00 -2.636969580e+00 -2.636969580e+00 -1.360779033e+00 -1.360779033e+00 -2.683369389e+00 -2.683369389e+00 2.46 -1.398576662e+00 -1.398576662e+00 -2.648314523e+00 -2.648314523e+00 -1.362010900e+00 -1.362010900e+00 -2.616317714e+00 -2.616317714e+00 2.48 -1.305807249e+00 -1.305807249e+00 -2.649986823e+00 -2.649986823e+00 -1.354482357e+00 -1.354482357e+00 -2.523283401e+00 -2.523283401e+00 2.50 -1.238588009e+00 -1.238588009e+00 -2.638680410e+00 -2.638680410e+00 -1.338139367e+00 -1.338139367e+00 -2.398810384e+00 -2.398810384e+00 2.52 -1.186607910e+00 -1.186607910e+00 -2.616750435e+00 -2.616750435e+00 -1.314672427e+00 -1.314672427e+00 -2.255842000e+00 -2.255842000e+00 2.54 -1.146490979e+00 -1.146490979e+00 -2.585956222e+00 -2.585956222e+00 -1.285547602e+00 -1.285547602e+00 -2.113032772e+00 -2.113032772e+00 2.56 -1.103602274e+00 -1.103602274e+00 -2.547249004e+00 -2.547249004e+00 -1.251887596e+00 -1.251887596e+00 -2.002956532e+00 -2.002956532e+00 2.58 -1.047977511e+00 -1.047977511e+00 -2.500100699e+00 -2.500100699e+00 -1.213676907e+00 -1.213676907e+00 -1.902715843e+00 -1.902715843e+00 2.60 -9.789259125e-01 -9.789259125e-01 -2.442884259e+00 -2.442884259e+00 -1.170230847e+00 -1.170230847e+00 -1.818520659e+00 -1.818520659e+00 2.62 -9.008239537e-01 -9.008239537e-01 -2.375163571e+00 -2.375163571e+00 -1.122431165e+00 -1.122431165e+00 -1.753088000e+00 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-1.751507512e+00 2.78 -8.253370625e-01 -8.253370625e-01 -1.612600429e+00 -1.612600429e+00 -8.367841316e-01 -8.367841316e-01 -1.778809640e+00 -1.778809640e+00 2.80 -8.885159760e-01 -8.885159760e-01 -1.558237232e+00 -1.558237232e+00 -8.463390479e-01 -8.463390479e-01 -1.801440767e+00 -1.801440767e+00 2.82 -9.464199275e-01 -9.464199275e-01 -1.516104386e+00 -1.516104386e+00 -8.663890701e-01 -8.663890701e-01 -1.813425282e+00 -1.813425282e+00 2.84 -9.933980430e-01 -9.933980430e-01 -1.482763696e+00 -1.482763696e+00 -8.951465129e-01 -8.951465129e-01 -1.821187936e+00 -1.821187936e+00 2.86 -1.028762869e+00 -1.028762869e+00 -1.456279412e+00 -1.456279412e+00 -9.305491002e-01 -9.305491002e-01 -1.827302297e+00 -1.827302297e+00 2.88 -1.053524807e+00 -1.053524807e+00 -1.433819522e+00 -1.433819522e+00 -9.695964339e-01 -9.695964339e-01 -1.827521998e+00 -1.827521998e+00 2.90 -1.069423756e+00 -1.069423756e+00 -1.414050475e+00 -1.414050475e+00 -1.009045873e+00 -1.009045873e+00 -1.819950785e+00 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