# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Ni # implementation = 2018--Jeong-G-U--Pd-Ni--LAMMPS--ipr1 # composition = NiPd # 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 6.994918928e+02 6.994918928e+02 nan nan 0.74 nan nan nan nan 6.521509814e+02 6.521509814e+02 nan nan 0.76 nan nan nan nan 6.078595326e+02 6.078595326e+02 nan nan 0.78 nan nan nan nan 5.664280025e+02 5.664280025e+02 nan nan 0.80 nan nan nan nan 5.276782863e+02 5.276782863e+02 nan nan 0.82 nan nan nan nan 4.914430458e+02 4.914430458e+02 nan nan 0.84 7.026297585e+02 7.026297585e+02 nan nan 4.575650750e+02 4.575650750e+02 nan nan 0.86 6.544456455e+02 6.544456455e+02 nan nan 4.258967025e+02 4.258967025e+02 nan nan 0.88 6.093981490e+02 6.093981490e+02 nan nan 3.962992280e+02 3.962992280e+02 nan nan 0.90 5.672903636e+02 5.672903636e+02 nan nan 3.686423918e+02 3.686423918e+02 nan nan 0.92 5.279373831e+02 5.279373831e+02 8.018760789e+02 8.018760789e+02 3.428038747e+02 3.428038747e+02 nan nan 0.94 4.911655880e+02 4.911655880e+02 7.462058525e+02 7.462058525e+02 3.186688266e+02 3.186688266e+02 1.007066115e+03 1.007066115e+03 0.96 4.568119743e+02 4.568119743e+02 6.942186312e+02 6.942186312e+02 2.961294230e+02 2.961294230e+02 9.370308236e+02 9.370308236e+02 0.98 4.247235215e+02 4.247235215e+02 6.456788779e+02 6.456788779e+02 2.750844466e+02 2.750844466e+02 8.716443491e+02 8.716443491e+02 1.00 3.947565971e+02 3.947565971e+02 6.003657015e+02 6.003657015e+02 2.554388937e+02 2.554388937e+02 8.106083408e+02 8.106083408e+02 1.02 3.667763955e+02 3.667763955e+02 5.580719678e+02 5.580719678e+02 2.371036032e+02 2.371036032e+02 7.536430622e+02 7.536430622e+02 1.04 3.406564105e+02 3.406564105e+02 5.186034644e+02 5.186034644e+02 2.199949071e+02 2.199949071e+02 7.004862582e+02 7.004862582e+02 1.06 3.162779381e+02 3.162779381e+02 4.817781141e+02 4.817781141e+02 2.040343018e+02 2.040343018e+02 6.508920897e+02 6.508920897e+02 1.08 2.935296080e+02 2.935296080e+02 4.474252358e+02 4.474252358e+02 1.891481384e+02 1.891481384e+02 6.046301317e+02 6.046301317e+02 1.10 2.723069431e+02 2.723069431e+02 4.153848489e+02 4.153848489e+02 1.752673310e+02 1.752673310e+02 5.614844312e+02 5.614844312e+02 1.12 2.525119446e+02 2.525119446e+02 3.855070197e+02 3.855070197e+02 1.623270819e+02 1.623270819e+02 5.212526210e+02 5.212526210e+02 1.14 2.340527019e+02 2.340527019e+02 3.576512467e+02 3.576512467e+02 1.502666236e+02 1.502666236e+02 4.837450872e+02 4.837450872e+02 1.16 2.168430243e+02 2.168430243e+02 3.316858825e+02 3.316858825e+02 1.390289752e+02 1.390289752e+02 4.487841862e+02 4.487841862e+02 1.18 2.008020956e+02 2.008020956e+02 3.074875902e+02 3.074875902e+02 1.285607138e+02 1.285607138e+02 4.162035087e+02 4.162035087e+02 1.20 1.858541488e+02 1.858541488e+02 2.849408330e+02 2.849408330e+02 1.188117584e+02 1.188117584e+02 3.858471878e+02 3.858471878e+02 1.22 1.719281590e+02 1.719281590e+02 2.639373936e+02 2.639373936e+02 1.097351678e+02 1.097351678e+02 3.575692489e+02 3.575692489e+02 1.24 1.589575561e+02 1.589575561e+02 2.443759235e+02 2.443759235e+02 1.012869495e+02 1.012869495e+02 3.312329989e+02 3.312329989e+02 1.26 1.468799531e+02 1.468799531e+02 2.261615180e+02 2.261615180e+02 9.342588009e+01 9.342588009e+01 3.067104516e+02 3.067104516e+02 1.28 1.356368912e+02 1.356368912e+02 2.092053187e+02 2.092053187e+02 8.611333666e+01 8.611333666e+01 2.838817887e+02 2.838817887e+02 1.30 1.251736000e+02 1.251736000e+02 1.934241382e+02 1.934241382e+02 7.931313770e+01 7.931313770e+01 2.626348525e+02 2.626348525e+02 1.32 1.154387717e+02 1.154387717e+02 1.787401084e+02 1.787401084e+02 7.299139380e+01 7.299139380e+01 2.428646699e+02 2.428646699e+02 1.34 1.063843490e+02 1.063843490e+02 1.650803501e+02 1.650803501e+02 6.711636708e+01 6.711636708e+01 2.244730052e+02 2.244730052e+02 1.36 9.796532563e+01 9.796532563e+01 1.523766626e+02 1.523766626e+02 6.165833908e+01 6.165833908e+01 2.073679397e+02 2.073679397e+02 1.38 9.013955841e+01 9.013955841e+01 1.405652313e+02 1.405652313e+02 5.658948649e+01 5.658948649e+01 1.914634772e+02 1.914634772e+02 1.40 8.286759116e+01 8.286759116e+01 1.295863547e+02 1.295863547e+02 5.188376430e+01 5.188376430e+01 1.766791735e+02 1.766791735e+02 1.42 7.611248873e+01 7.611248873e+01 1.193841863e+02 1.193841863e+02 4.751679596e+01 4.751679596e+01 1.629397885e+02 1.629397885e+02 1.44 6.983968109e+01 6.983968109e+01 1.099064934e+02 1.099064934e+02 4.346577019e+01 4.346577019e+01 1.501749590e+02 1.501749590e+02 1.46 6.401681689e+01 6.401681689e+01 1.011044301e+02 1.011044301e+02 3.970934385e+01 3.970934385e+01 1.383188926e+02 1.383188926e+02 1.48 5.861362569e+01 5.861362569e+01 9.293232458e+01 9.293232458e+01 3.622755080e+01 3.622755080e+01 1.273100792e+02 1.273100792e+02 1.50 5.360178861e+01 5.360178861e+01 8.534747862e+01 8.534747862e+01 3.300171618e+01 3.300171618e+01 1.170910210e+02 1.170910210e+02 1.52 4.895481672e+01 4.895481672e+01 7.830998037e+01 7.830998037e+01 3.001437587e+01 3.001437587e+01 1.076079789e+02 1.076079789e+02 1.54 4.464793683e+01 4.464793683e+01 7.178252802e+01 7.178252802e+01 2.724920081e+01 2.724920081e+01 9.881073395e+01 9.881073395e+01 1.56 4.065798417e+01 4.065798417e+01 6.573026443e+01 6.573026443e+01 2.469092596e+01 2.469092596e+01 9.065236446e+01 9.065236446e+01 1.58 3.696330160e+01 3.696330160e+01 6.012062208e+01 6.012062208e+01 2.232528350e+01 2.232528350e+01 8.308903607e+01 8.308903607e+01 1.60 3.354364495e+01 3.354364495e+01 5.492317742e+01 5.492317742e+01 2.013894015e+01 2.013894015e+01 7.607980523e+01 7.607980523e+01 1.62 3.038009409e+01 3.038009409e+01 5.010951433e+01 5.010951433e+01 1.811943827e+01 1.811943827e+01 6.958643464e+01 6.958643464e+01 1.64 2.745496949e+01 2.745496949e+01 4.565309600e+01 4.565309600e+01 1.625514058e+01 1.625514058e+01 6.357322024e+01 6.357322024e+01 1.66 2.475175382e+01 2.475175382e+01 4.152914475e+01 4.152914475e+01 1.453517822e+01 1.453517822e+01 5.800682889e+01 5.800682889e+01 1.68 2.225501836e+01 2.225501836e+01 3.771452929e+01 3.771452929e+01 1.294940201e+01 1.294940201e+01 5.285614623e+01 5.285614623e+01 1.70 1.995035394e+01 1.995035394e+01 3.418765907e+01 3.418765907e+01 1.148833677e+01 1.148833677e+01 4.809213390e+01 4.809213390e+01 1.72 1.782430613e+01 1.782430613e+01 3.092838510e+01 3.092838510e+01 1.014313829e+01 1.014313829e+01 4.368769581e+01 4.368769581e+01 1.74 1.586431439e+01 1.586431439e+01 2.791790710e+01 2.791790710e+01 8.905553108e+00 8.905553108e+00 3.961755265e+01 3.961755265e+01 1.76 1.405865496e+01 1.405865496e+01 2.513868630e+01 2.513868630e+01 7.767880679e+00 7.767880679e+00 3.585812434e+01 3.585812434e+01 1.78 1.239638736e+01 1.239638736e+01 2.257436385e+01 2.257436385e+01 6.722937906e+00 6.722937906e+00 3.238741987e+01 3.238741987e+01 1.80 1.086730410e+01 1.086730410e+01 2.020968423e+01 2.020968423e+01 5.764025873e+00 5.764025873e+00 2.918493396e+01 2.918493396e+01 1.82 9.461883562e+00 9.461883562e+00 1.803042357e+01 1.803042357e+01 4.884898636e+00 4.884898636e+00 2.623155038e+01 2.623155038e+01 1.84 8.171245799e+00 8.171245799e+00 1.602332242e+01 1.602332242e+01 4.079733953e+00 4.079733953e+00 2.350945122e+01 2.350945122e+01 1.86 6.987111097e+00 6.987111097e+00 1.417602277e+01 1.417602277e+01 3.343105849e+00 3.343105849e+00 2.100203204e+01 2.100203204e+01 1.88 5.901761099e+00 5.901761099e+00 1.247700910e+01 1.247700910e+01 2.669958876e+00 2.669958876e+00 1.869382223e+01 1.869382223e+01 1.90 4.908002373e+00 4.908002373e+00 1.091555310e+01 1.091555310e+01 2.055584001e+00 2.055584001e+00 1.657041062e+01 1.657041062e+01 1.92 3.999132260e+00 3.999132260e+00 9.481661939e+00 9.481661939e+00 1.495595993e+00 1.495595993e+00 1.461837561e+01 1.461837561e+01 1.94 3.168906861e+00 3.168906861e+00 8.166029802e+00 8.166029802e+00 9.859122368e-01 9.859122368e-01 1.282521994e+01 1.282521994e+01 1.96 2.411511038e+00 2.411511038e+00 6.959992530e+00 6.959992530e+00 5.227328832e-01 5.227328832e-01 1.117930947e+01 1.117930947e+01 1.98 1.721530313e+00 1.721530313e+00 5.855485137e+00 5.855485137e+00 1.025222439e-01 1.025222439e-01 9.669815983e+00 9.669815983e+00 2.00 1.093924523e+00 1.093924523e+00 4.845002063e+00 4.845002063e+00 -2.780086300e-01 -2.780086300e-01 8.286663583e+00 8.286663583e+00 2.02 5.240031655e-01 5.240031655e-01 3.921559958e+00 3.921559958e+00 -6.219182676e-01 -6.219182676e-01 7.020478588e+00 7.020478588e+00 2.04 7.402287118e-03 7.402287118e-03 3.078662867e+00 3.078662867e+00 -9.320500610e-01 -9.320500610e-01 5.862542603e+00 5.862542603e+00 2.06 -4.599371470e-01 -4.599371470e-01 2.310269646e+00 2.310269646e+00 -1.211046574e+00 -1.211046574e+00 4.804748641e+00 4.804748641e+00 2.08 -8.817895107e-01 -8.817895107e-01 1.610763491e+00 1.610763491e+00 -1.461362940e+00 -1.461362940e+00 3.839560070e+00 3.839560070e+00 2.10 -1.261663480e+00 -1.261663480e+00 9.749234195e-01 9.749234195e-01 -1.685279394e+00 -1.685279394e+00 2.959972227e+00 2.959972227e+00 2.12 -1.602819783e+00 -1.602819783e+00 3.978976167e-01 3.978976167e-01 -1.884913016e+00 -1.884913016e+00 2.159476514e+00 2.159476514e+00 2.14 -1.908287812e+00 -1.908287812e+00 -1.248215017e-01 -1.248215017e-01 -2.062228703e+00 -2.062228703e+00 1.432026832e+00 1.432026832e+00 2.16 -2.180881169e+00 -2.180881169e+00 -5.974205990e-01 -5.974205990e-01 -2.219049443e+00 -2.219049443e+00 7.720081987e-01 7.720081987e-01 2.18 -2.423212203e+00 -2.423212203e+00 -1.023787209e+00 -1.023787209e+00 -2.357065922e+00 -2.357065922e+00 1.742074222e-01 1.742074222e-01 2.20 -2.637705619e+00 -2.637705619e+00 -1.407530101e+00 -1.407530101e+00 -2.477845508e+00 -2.477845508e+00 -3.662143121e-01 -3.662143121e-01 2.22 -2.826611198e+00 -2.826611198e+00 -1.751998317e+00 -1.751998317e+00 -2.582840651e+00 -2.582840651e+00 -8.537470506e-01 -8.537470506e-01 2.24 -2.992015695e+00 -2.992015695e+00 -2.060298954e+00 -2.060298954e+00 -2.673396739e+00 -2.673396739e+00 -1.292556001e+00 -1.292556001e+00 2.26 -3.135853958e+00 -3.135853958e+00 -2.335313776e+00 -2.335313776e+00 -2.750759433e+00 -2.750759433e+00 -1.686503881e+00 -1.686503881e+00 2.28 -3.259919331e+00 -3.259919331e+00 -2.579714737e+00 -2.579714737e+00 -2.816081524e+00 -2.816081524e+00 -2.039171796e+00 -2.039171796e+00 2.30 -3.365873364e+00 -3.365873364e+00 -2.795978471e+00 -2.795978471e+00 -2.870429346e+00 -2.870429346e+00 -2.353878725e+00 -2.353878725e+00 2.32 -3.455254901e+00 -3.455254901e+00 -2.986399822e+00 -2.986399822e+00 -2.914788755e+00 -2.914788755e+00 -2.633699722e+00 -2.633699722e+00 2.34 -3.529488558e+00 -3.529488558e+00 -3.153104482e+00 -3.153104482e+00 -2.950070716e+00 -2.950070716e+00 -2.881482896e+00 -2.881482896e+00 2.36 -3.589892647e+00 -3.589892647e+00 -3.298060777e+00 -3.298060777e+00 -2.977116521e+00 -2.977116521e+00 -3.099865272e+00 -3.099865272e+00 2.38 -3.637686578e+00 -3.637686578e+00 -3.423090677e+00 -3.423090677e+00 -2.996702659e+00 -2.996702659e+00 -3.291287574e+00 -3.291287574e+00 2.40 -3.673997770e+00 -3.673997770e+00 -3.529880059e+00 -3.529880059e+00 -3.009545355e+00 -3.009545355e+00 -3.458008031e+00 -3.458008031e+00 2.42 -3.699868097e+00 -3.699868097e+00 -3.619988289e+00 -3.619988289e+00 -3.016304808e+00 -3.016304808e+00 -3.602115244e+00 -3.602115244e+00 2.44 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