# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Cu-Pt # implementation = 2017--Kim-J-S--Cu-Pt--LAMMPS--ipr1 # composition = Cu2Pt # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 4.427574631e+02 0.86 4.140628485e+02 0.88 3.871175985e+02 0.90 3.618189496e+02 0.92 3.380700127e+02 0.94 3.157794453e+02 0.96 2.948611402e+02 0.98 2.752339324e+02 1.00 2.568213218e+02 1.02 2.395512108e+02 1.04 2.233556571e+02 1.06 2.081706396e+02 1.08 1.939358373e+02 1.10 1.805944205e+02 1.12 1.680928536e+02 1.14 1.563807087e+02 1.16 1.454104899e+02 1.18 1.351374665e+02 1.20 1.255195165e+02 1.22 1.165169780e+02 1.24 1.080925095e+02 1.26 1.002109573e+02 1.28 9.283923113e+01 1.30 8.594618571e+01 1.32 7.950250999e+01 1.34 7.348062177e+01 1.36 6.785456869e+01 1.38 6.259993452e+01 1.40 5.769375088e+01 1.42 5.311441379e+01 1.44 4.884160502e+01 1.46 4.485621780e+01 1.48 4.114028675e+01 1.50 3.767692176e+01 1.52 3.445024562e+01 1.54 3.144533514e+01 1.56 2.864816566e+01 1.58 2.604555868e+01 1.60 2.362513246e+01 1.62 2.137525544e+01 1.64 1.928500230e+01 1.66 1.734411255e+01 1.68 1.554295148e+01 1.70 1.387247331e+01 1.72 1.232418646e+01 1.74 1.089012087e+01 1.76 9.562797114e+00 1.78 8.335197326e+00 1.80 7.200737812e+00 1.82 6.153243216e+00 1.84 5.186922193e+00 1.86 4.296344484e+00 1.88 3.476419313e+00 1.90 2.722375049e+00 1.92 2.029740037e+00 1.94 1.394324548e+00 1.96 8.122037850e-01 1.98 2.797018744e-01 2.00 -2.066232051e-01 2.02 -6.499938098e-01 2.04 -1.053425989e+00 2.06 -1.419742056e+00 2.08 -1.751582423e+00 2.10 -2.051416734e+00 2.12 -2.321554345e+00 2.14 -2.564154179e+00 2.16 -2.781234007e+00 2.18 -2.974679166e+00 2.20 -3.146250765e+00 2.22 -3.297593406e+00 2.24 -3.430242434e+00 2.26 -3.545630763e+00 2.28 -3.645095288e+00 2.30 -3.729882913e+00 2.32 -3.801156216e+00 2.34 -3.859998776e+00 2.36 -3.907420173e+00 2.38 -3.944360685e+00 2.40 -3.971695707e+00 2.42 -3.990239897e+00 2.44 -4.000751065e+00 2.46 -4.003933832e+00 2.48 -4.000443060e+00 2.50 -3.990887075e+00 2.52 -3.975830689e+00 2.54 -3.955798034e+00 2.56 -3.931275227e+00 2.58 -3.902712864e+00 2.60 -3.870528361e+00 2.62 -3.835108151e+00 2.64 -3.796809738e+00 2.66 -3.755963631e+00 2.68 -3.712875145e+00 2.70 -3.667826103e+00 2.72 -3.621076416e+00 2.74 -3.572865570e+00 2.76 -3.523414021e+00 2.78 -3.472924492e+00 2.80 -3.421583199e+00 2.82 -3.369560983e+00 2.84 -3.317014384e+00 2.86 -3.264086636e+00 2.88 -3.210908601e+00 2.90 -3.157599639e+00 2.92 -3.104268424e+00 2.94 -3.051013705e+00 2.96 -2.997925016e+00 2.98 -2.945083342e+00 3.00 -2.892561732e+00 3.02 -2.840425882e+00 3.04 -2.788734670e+00 3.06 -2.737540660e+00 3.08 -2.686890566e+00 3.10 -2.636825687e+00 3.12 -2.587382317e+00 3.14 -2.538592113e+00 3.16 -2.490482452e+00 3.18 -2.443076752e+00 3.20 -2.396394773e+00 3.22 -2.350452901e+00 3.24 -2.305264401e+00 3.26 -2.260839664e+00 3.28 -2.217186423e+00 3.30 -2.174309963e+00 3.32 -2.132213309e+00 3.34 -2.090897402e+00 3.36 -2.050361263e+00 3.38 -2.010602138e+00 3.40 -1.971615643e+00 3.42 -1.933395884e+00 3.44 -1.895935582e+00 3.46 -1.859226177e+00 3.48 -1.823257931e+00 3.50 -1.788020025e+00 3.52 -1.753500640e+00 3.54 -1.719687046e+00 3.56 -1.686565677e+00 3.58 -1.654122205e+00 3.60 -1.622341612e+00 3.62 -1.591208261e+00 3.64 -1.560705958e+00 3.66 -1.530818028e+00 3.68 -1.501527378e+00 3.70 -1.472816567e+00 3.72 -1.444667875e+00 3.74 -1.417063383e+00 3.76 -1.389985042e+00 3.78 -1.363414756e+00 3.80 -1.337334465e+00 3.82 -1.311710436e+00 3.84 -1.285108193e+00 3.86 -1.250249555e+00 3.88 -1.192454472e+00 3.90 -1.132763569e+00 3.92 -1.108501173e+00 3.94 -1.084619287e+00 3.96 -1.061119705e+00 3.98 -1.038004290e+00 4.00 -1.015274839e+00 4.02 -9.929329578e-01 4.04 -9.709799533e-01 4.06 -9.494167421e-01 4.08 -9.282437767e-01 4.10 -9.074609910e-01 4.12 -8.870677642e-01 4.14 -8.670629030e-01 4.16 -8.474446396e-01 4.18 -8.282106436e-01 4.20 -8.093580478e-01 4.22 -7.908834825e-01 4.24 -7.727831180e-01 4.26 -7.550527124e-01 4.28 -7.376876627e-01 4.30 -7.206830557e-01 4.32 -7.040337202e-01 4.34 -6.877342749e-01 4.36 -6.717791748e-01 4.38 -6.561627525e-01 4.40 -6.408792558e-01 4.42 -6.243984434e-01 4.44 -5.875093017e-01 4.46 -4.816794914e-01 4.48 -2.529276578e-01 4.50 -1.731703964e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00