# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = S2Se # 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 2.727517461e+04 0.84 2.357501309e+04 0.86 2.044021889e+04 0.88 1.777997203e+04 0.90 1.550443695e+04 0.92 1.354408228e+04 0.94 1.185225550e+04 0.96 1.039424629e+04 0.98 9.141423678e+03 1.00 8.067662375e+03 1.02 7.147363695e+03 1.04 6.355254086e+03 1.06 5.667523272e+03 1.08 5.063639530e+03 1.10 4.528813478e+03 1.12 4.052931332e+03 1.14 3.628407014e+03 1.16 3.249398215e+03 1.18 2.910648128e+03 1.20 2.607151855e+03 1.22 2.334834116e+03 1.24 2.090958181e+03 1.26 1.873775660e+03 1.28 1.681734281e+03 1.30 1.512982569e+03 1.32 1.365303823e+03 1.34 1.236198748e+03 1.36 1.123058073e+03 1.38 1.023400651e+03 1.40 9.350638252e+02 1.42 8.562026526e+02 1.44 7.851743928e+02 1.46 7.205421273e+02 1.48 6.611576998e+02 1.50 6.061912971e+02 1.52 5.551071632e+02 1.54 5.076176519e+02 1.56 4.635782199e+02 1.58 4.228693775e+02 1.60 3.853524294e+02 1.62 3.508680903e+02 1.64 3.192430756e+02 1.66 2.903005328e+02 1.68 2.638723745e+02 1.70 2.398085283e+02 1.72 2.179765669e+02 1.74 1.982504283e+02 1.76 1.804972666e+02 1.78 1.645705295e+02 1.80 1.503071513e+02 1.82 1.375274515e+02 1.84 1.260390494e+02 1.86 1.156450770e+02 1.88 1.061565671e+02 1.90 9.740782759e+01 1.92 8.927085910e+01 1.94 8.166223461e+01 1.96 7.453738248e+01 1.98 6.787553927e+01 2.00 6.166566721e+01 2.02 5.589871650e+01 2.04 5.056479525e+01 2.06 4.565264025e+01 2.08 4.114948429e+01 2.10 3.704092662e+01 2.12 3.331081473e+01 2.14 2.994114958e+01 2.16 2.691201941e+01 2.18 2.420157247e+01 2.20 2.178605140e+01 2.22 1.963990632e+01 2.24 1.773602773e+01 2.26 1.604613199e+01 2.28 1.454135525e+01 2.30 1.319308606e+01 2.32 1.197404283e+01 2.34 1.085953082e+01 2.36 9.828695342e+00 2.38 8.865458270e+00 2.40 7.958756976e+00 2.42 7.101855141e+00 2.44 6.290944763e+00 2.46 5.523762641e+00 2.48 4.798849326e+00 2.50 4.115291586e+00 2.52 3.472477118e+00 2.54 2.869843961e+00 2.56 2.306768419e+00 2.58 1.782574013e+00 2.60 1.296558293e+00 2.62 8.479964879e-01 2.64 4.361360064e-01 2.66 6.019047852e-02 2.68 -2.806661112e-01 2.70 -5.873050452e-01 2.72 -8.606482165e-01 2.74 -1.101673037e+00 2.76 -1.311417418e+00 2.78 -1.490983310e+00 2.80 -1.641540599e+00 2.82 -1.764329827e+00 2.84 -1.860664104e+00 2.86 -1.931930385e+00 2.88 -1.979589244e+00 2.90 -2.005173517e+00 2.92 -2.010285794e+00 2.94 -1.996593935e+00 2.96 -1.965825022e+00 2.98 -1.919757332e+00 3.00 -1.860210216e+00 3.02 -1.789031738e+00 3.04 -1.708083985e+00 3.06 -1.619225987e+00 3.08 -1.524294268e+00 3.10 -1.425081137e+00 3.12 -1.323310958e+00 3.14 -1.220614786e+00 3.16 -1.118503968e+00 3.18 -1.018343554e+00 3.20 -9.213266818e-01 3.22 -8.284514299e-01 3.24 -7.405020852e-01 3.26 -6.580371433e-01 3.28 -5.813867231e-01 3.30 -5.106621920e-01 3.32 -4.457804559e-01 3.34 -3.865042205e-01 3.36 -3.324971631e-01 3.38 -2.833891239e-01 3.40 -2.388414141e-01 3.42 -1.985976814e-01 3.44 -1.625047403e-01 3.46 -1.304945961e-01 3.48 -1.025347887e-01 3.50 -7.857104141e-02 3.52 -5.848754151e-02 3.54 -4.209151294e-02 3.56 -2.911239712e-02 3.58 -1.920782167e-02 3.60 -1.197513052e-02 3.62 -6.969038537e-03 3.64 -3.725475499e-03 3.66 -1.790473080e-03 3.68 -7.511667511e-04 3.70 -2.639244341e-04 3.72 -7.311802332e-05 3.74 -1.458196416e-05 3.76 -1.811817576e-06 3.78 -1.099240099e-07 3.80 -2.085364035e-09 3.82 -4.970101731e-12 3.84 -1.643633249e-16 3.86 -6.652380901e-26 3.88 -4.422293006e-58 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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