# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--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 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 nan nan nan nan 0.90 nan nan nan nan 7.774510734e+02 7.774510734e+02 nan nan 0.92 nan nan nan nan 7.128406767e+02 7.128406767e+02 nan nan 0.94 nan nan nan nan 6.540893937e+02 6.540893937e+02 nan nan 0.96 nan nan nan nan 6.007070982e+02 6.007070982e+02 nan nan 0.98 nan nan nan nan 5.522913773e+02 5.522913773e+02 nan nan 1.00 nan nan nan nan 5.084230917e+02 5.084230917e+02 nan nan 1.02 8.252449556e+02 8.252449556e+02 nan nan 4.686897396e+02 4.686897396e+02 nan nan 1.04 7.647175305e+02 7.647175305e+02 nan nan 4.327055603e+02 4.327055603e+02 nan nan 1.06 7.086847065e+02 7.086847065e+02 nan nan 4.000958144e+02 4.000958144e+02 nan nan 1.08 6.568036388e+02 6.568036388e+02 nan nan 3.704581367e+02 3.704581367e+02 nan nan 1.10 6.087949671e+02 6.087949671e+02 nan nan 3.434586313e+02 3.434586313e+02 nan nan 1.12 5.644175712e+02 5.644175712e+02 nan nan 3.188164678e+02 3.188164678e+02 nan nan 1.14 5.233734177e+02 5.233734177e+02 nan nan 2.962613926e+02 2.962613926e+02 nan nan 1.16 4.853628748e+02 4.853628748e+02 6.986848361e+02 6.986848361e+02 2.755579195e+02 2.755579195e+02 7.438397598e+02 7.438397598e+02 1.18 4.501418043e+02 4.501418043e+02 6.525272191e+02 6.525272191e+02 2.565045836e+02 2.565045836e+02 6.952413568e+02 6.952413568e+02 1.20 4.174755043e+02 4.174755043e+02 6.092902906e+02 6.092902906e+02 2.389292007e+02 2.389292007e+02 6.498676487e+02 6.498676487e+02 1.22 3.871396179e+02 3.871396179e+02 5.687307122e+02 5.687307122e+02 2.226713439e+02 2.226713439e+02 6.074221808e+02 6.074221808e+02 1.24 3.589367037e+02 3.589367037e+02 5.305960625e+02 5.305960625e+02 2.075696515e+02 2.075696515e+02 5.676418840e+02 5.676418840e+02 1.26 3.327212375e+02 3.327212375e+02 4.947216258e+02 4.947216258e+02 1.935328363e+02 1.935328363e+02 5.303147983e+02 5.303147983e+02 1.28 3.083801350e+02 3.083801350e+02 4.609909573e+02 4.609909573e+02 1.805018354e+02 1.805018354e+02 4.952719431e+02 4.952719431e+02 1.30 2.857887600e+02 2.857887600e+02 4.292848576e+02 4.292848576e+02 1.684042049e+02 1.684042049e+02 4.623576976e+02 4.623576976e+02 1.32 2.648017781e+02 2.648017781e+02 3.994982569e+02 3.994982569e+02 1.571729990e+02 1.571729990e+02 4.314296462e+02 4.314296462e+02 1.34 2.452770225e+02 2.452770225e+02 3.715443105e+02 3.715443105e+02 1.467557097e+02 1.467557097e+02 4.023518849e+02 4.023518849e+02 1.36 2.271019885e+02 2.271019885e+02 3.453226680e+02 3.453226680e+02 1.370867181e+02 1.370867181e+02 3.749836203e+02 3.749836203e+02 1.38 2.101851101e+02 2.101851101e+02 3.206997409e+02 3.206997409e+02 1.280811272e+02 1.280811272e+02 3.491969716e+02 3.491969716e+02 1.40 1.944349240e+02 1.944349240e+02 2.975499608e+02 2.975499608e+02 1.195548871e+02 1.195548871e+02 3.249030612e+02 3.249030612e+02 1.42 1.797526585e+02 1.797526585e+02 2.757914058e+02 2.757914058e+02 1.108496006e+02 1.108496006e+02 3.020288492e+02 3.020288492e+02 1.44 1.660692091e+02 1.660692091e+02 2.553672711e+02 2.553672711e+02 1.025381162e+02 1.025381162e+02 2.804945418e+02 2.804945418e+02 1.46 1.533411922e+02 1.533411922e+02 2.362116529e+02 2.362116529e+02 9.463604409e+01 9.463604409e+01 2.602210370e+02 2.602210370e+02 1.48 1.415093326e+02 1.415093326e+02 2.182471016e+02 2.182471016e+02 8.687274844e+01 8.687274844e+01 2.411447691e+02 2.411447691e+02 1.50 1.305064799e+02 1.305064799e+02 2.014004898e+02 2.014004898e+02 7.951417915e+01 7.951417915e+01 2.232147357e+02 2.232147357e+02 1.52 1.202852901e+02 1.202852901e+02 1.856191636e+02 1.856191636e+02 7.259059596e+01 7.259059596e+01 2.063799850e+02 2.063799850e+02 1.54 1.108144671e+02 1.108144671e+02 1.708615244e+02 1.708615244e+02 6.609694964e+01 6.609694964e+01 1.905880316e+02 1.905880316e+02 1.56 1.014665036e+02 1.014665036e+02 1.570838903e+02 1.570838903e+02 6.002117270e+01 6.002117270e+01 1.757930333e+02 1.757930333e+02 1.58 9.247942713e+01 9.247942713e+01 1.442409948e+02 1.442409948e+02 5.435033568e+01 5.435033568e+01 1.619557682e+02 1.619557682e+02 1.60 8.405116360e+01 8.405116360e+01 1.322854425e+02 1.322854425e+02 4.907147465e+01 4.907147465e+01 1.490345814e+02 1.490345814e+02 1.62 7.619001945e+01 7.619001945e+01 1.211651864e+02 1.211651864e+02 4.416649006e+01 4.416649006e+01 1.369805461e+02 1.369805461e+02 1.64 6.878289817e+01 6.878289817e+01 1.108337212e+02 1.108337212e+02 3.961570830e+01 3.961570830e+01 1.257434228e+02 1.257434228e+02 1.66 6.172591238e+01 6.172591238e+01 1.012536653e+02 1.012536653e+02 3.540209058e+01 3.540209058e+01 1.152775129e+02 1.152775129e+02 1.68 5.519793762e+01 5.519793762e+01 9.162902352e+01 9.162902352e+01 3.151029561e+01 3.151029561e+01 1.055442035e+02 1.055442035e+02 1.70 4.917097885e+01 4.917097885e+01 8.259274029e+01 8.259274029e+01 2.792553385e+01 2.792553385e+01 9.638285429e+01 9.638285429e+01 1.72 4.362035671e+01 4.362035671e+01 7.416814831e+01 7.416814831e+01 2.463365958e+01 2.463365958e+01 8.730060126e+01 8.730060126e+01 1.74 3.852633533e+01 3.852633533e+01 6.635834990e+01 6.635834990e+01 2.162058660e+01 2.162058660e+01 7.878723441e+01 7.878723441e+01 1.76 3.386959694e+01 3.386959694e+01 5.892195473e+01 5.892195473e+01 1.886971268e+01 1.886971268e+01 7.085736559e+01 7.085736559e+01 1.78 2.962586654e+01 2.962586654e+01 5.202545696e+01 5.202545696e+01 1.636093689e+01 1.636093689e+01 6.322859311e+01 6.322859311e+01 1.80 2.576738662e+01 2.576738662e+01 4.570892465e+01 4.570892465e+01 1.407319105e+01 1.407319105e+01 5.617430740e+01 5.617430740e+01 1.82 2.226766511e+01 2.226766511e+01 3.994462316e+01 3.994462316e+01 1.198845184e+01 1.198845184e+01 4.970282517e+01 4.970282517e+01 1.84 1.910113577e+01 1.910113577e+01 3.470927044e+01 3.470927044e+01 1.009361555e+01 1.009361555e+01 4.378930401e+01 4.378930401e+01 1.86 1.624334568e+01 1.624334568e+01 2.998212863e+01 2.998212863e+01 8.379752162e+00 8.379752162e+00 3.840506174e+01 3.840506174e+01 1.88 1.367272952e+01 1.367272952e+01 2.573910286e+01 2.573910286e+01 6.839279048e+00 6.839279048e+00 3.352033353e+01 3.352033353e+01 1.90 1.137150478e+01 1.137150478e+01 2.195060008e+01 2.195060008e+01 5.464165415e+00 5.464165415e+00 2.910623394e+01 2.910623394e+01 1.92 9.323222651e+00 9.323222651e+00 1.858395424e+01 1.858395424e+01 4.245883682e+00 4.245883682e+00 2.513335110e+01 2.513335110e+01 1.94 7.510737731e+00 7.510737731e+00 1.560639855e+01 1.560639855e+01 3.175587654e+00 3.175587654e+00 2.156964867e+01 2.156964867e+01 1.96 5.917250091e+00 5.917250091e+00 1.298743038e+01 1.298743038e+01 2.244192367e+00 2.244192367e+00 1.838402066e+01 1.838402066e+01 1.98 4.526567514e+00 4.526567514e+00 1.069780226e+01 1.069780226e+01 1.440835572e+00 1.440835572e+00 1.554589616e+01 1.554589616e+01 2.00 3.321092317e+00 3.321092317e+00 8.706288559e+00 8.706288559e+00 7.526432114e-01 7.526432114e-01 1.302687545e+01 1.302687545e+01 2.02 2.279929397e+00 2.279929397e+00 6.976878398e+00 6.976878398e+00 1.650978096e-01 1.650978096e-01 1.080003968e+01 1.080003968e+01 2.04 1.377707301e+00 1.377707301e+00 5.467819726e+00 5.467819726e+00 -3.387704159e-01 -3.387704159e-01 8.834875858e+00 8.834875858e+00 2.06 5.925870717e-01 5.925870717e-01 4.144191613e+00 4.144191613e+00 -7.735876160e-01 -7.735876160e-01 7.102208883e+00 7.102208883e+00 2.08 -9.098552243e-02 -9.098552243e-02 2.981131613e+00 2.981131613e+00 -1.149424106e+00 -1.149424106e+00 5.576736030e+00 5.576736030e+00 2.10 -6.844671100e-01 -6.844671100e-01 1.960513797e+00 1.960513797e+00 -1.472798463e+00 -1.472798463e+00 4.237038792e+00 4.237038792e+00 2.12 -1.197404389e+00 -1.197404389e+00 1.067485865e+00 1.067485865e+00 -1.748653227e+00 -1.748653227e+00 3.064146439e+00 3.064146439e+00 2.14 -1.638864436e+00 -1.638864436e+00 2.875132834e-01 2.875132834e-01 -1.982126622e+00 -1.982126622e+00 2.040308769e+00 2.040308769e+00 2.16 -2.017227460e+00 -2.017227460e+00 -3.933033737e-01 -3.933033737e-01 -2.178470085e+00 -2.178470085e+00 1.148892896e+00 1.148892896e+00 2.18 -2.339798748e+00 -2.339798748e+00 -9.870136392e-01 -9.870136392e-01 -2.342456498e+00 -2.342456498e+00 3.747361894e-01 3.747361894e-01 2.20 -2.613455044e+00 -2.613455044e+00 -1.503762194e+00 -1.503762194e+00 -2.478383617e+00 -2.478383617e+00 -2.962159608e-01 -2.962159608e-01 2.22 -2.844551235e+00 -2.844551235e+00 -1.952040836e+00 -1.952040836e+00 -2.590043511e+00 -2.590043511e+00 -8.772658479e-01 -8.772658479e-01 2.24 -3.038067683e+00 -3.038067683e+00 -2.339076784e+00 -2.339076784e+00 -2.680657960e+00 -2.680657960e+00 -1.380762462e+00 -1.380762462e+00 2.26 -3.198206949e+00 -3.198206949e+00 -2.671138836e+00 -2.671138836e+00 -2.752888675e+00 -2.752888675e+00 -1.817690057e+00 -1.817690057e+00 2.28 -3.329359402e+00 -3.329359402e+00 -2.953735899e+00 -2.953735899e+00 -2.808890604e+00 -2.808890604e+00 -2.196920457e+00 -2.196920457e+00 2.30 -3.435747024e+00 -3.435747024e+00 -3.191819617e+00 -3.191819617e+00 -2.850352920e+00 -2.850352920e+00 -2.525262143e+00 -2.525262143e+00 2.32 -3.521051267e+00 -3.521051267e+00 -3.390132434e+00 -3.390132434e+00 -2.878801038e+00 -2.878801038e+00 -2.808983714e+00 -2.808983714e+00 2.34 -3.588301268e+00 -3.588301268e+00 -3.553539353e+00 -3.553539353e+00 -2.895955258e+00 -2.895955258e+00 -3.054035319e+00 -3.054035319e+00 2.36 -3.640149817e+00 -3.640149817e+00 -3.687015362e+00 -3.687015362e+00 -2.903627125e+00 -2.903627125e+00 -3.265623420e+00 -3.265623420e+00 2.38 -3.678649879e+00 -3.678649879e+00 -3.795378653e+00 -3.795378653e+00 -2.903403922e+00 -2.903403922e+00 -3.447563118e+00 -3.447563118e+00 2.40 -3.705144385e+00 -3.705144385e+00 -3.883182707e+00 -3.883182707e+00 -2.896589805e+00 -2.896589805e+00 -3.602592538e+00 -3.602592538e+00 2.42 -3.720539727e+00 -3.720539727e+00 -3.954668987e+00 -3.954668987e+00 -2.884395943e+00 -2.884395943e+00 -3.732850275e+00 -3.732850275e+00 2.44 -3.725703340e+00 -3.725703340e+00 -4.013159314e+00 -4.013159314e+00 -2.867924183e+00 -2.867924183e+00 -3.840614662e+00 -3.840614662e+00 2.46 -3.721768991e+00 -3.721768991e+00 -4.060460013e+00 -4.060460013e+00 -2.848102693e+00 -2.848102693e+00 -3.928821213e+00 -3.928821213e+00 2.48 -3.710079488e+00 -3.710079488e+00 -4.097454800e+00 -4.097454800e+00 -2.825517292e+00 -2.825517292e+00 -4.000364250e+00 -4.000364250e+00 2.50 -3.691926856e+00 -3.691926856e+00 -4.124359743e+00 -4.124359743e+00 -2.800319690e+00 -2.800319690e+00 -4.057362603e+00 -4.057362603e+00 2.52 -3.668417708e+00 -3.668417708e+00 -4.141259111e+00 -4.141259111e+00 -2.772512071e+00 -2.772512071e+00 -4.101010231e+00 -4.101010231e+00 2.54 -3.640353591e+00 -3.640353591e+00 -4.148761548e+00 -4.148761548e+00 -2.742241660e+00 -2.742241660e+00 -4.132362921e+00 -4.132362921e+00 2.56 -3.608144402e+00 -3.608144402e+00 -4.148188515e+00 -4.148188515e+00 -2.709839111e+00 -2.709839111e+00 -4.152464178e+00 -4.152464178e+00 2.58 -3.571831920e+00 -3.571831920e+00 -4.141033759e+00 -4.141033759e+00 -2.675600543e+00 -2.675600543e+00 -4.162384389e+00 -4.162384389e+00 2.60 -3.531182299e+00 -3.531182299e+00 -4.128434723e+00 -4.128434723e+00 -2.639759957e+00 -2.639759957e+00 -4.163175014e+00 -4.163175014e+00 2.62 -3.485778005e+00 -3.485778005e+00 -4.110876718e+00 -4.110876718e+00 -2.602492278e+00 -2.602492278e+00 -4.155880523e+00 -4.155880523e+00 2.64 -3.435195001e+00 -3.435195001e+00 -4.088327976e+00 -4.088327976e+00 -2.563914765e+00 -2.563914765e+00 -4.141717916e+00 -4.141717916e+00 2.66 -3.379405571e+00 -3.379405571e+00 -4.060607752e+00 -4.060607752e+00 -2.524091063e+00 -2.524091063e+00 -4.121880588e+00 -4.121880588e+00 2.68 -3.319294432e+00 -3.319294432e+00 -4.027748597e+00 -4.027748597e+00 -2.483043340e+00 -2.483043340e+00 -4.097254855e+00 -4.097254855e+00 2.70 -3.256876264e+00 -3.256876264e+00 -3.990205025e+00 -3.990205025e+00 -2.440771720e+00 -2.440771720e+00 -4.068256641e+00 -4.068256641e+00 2.72 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