# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = HPd2 # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 4.960772111e+03 0.94 4.568893649e+03 0.96 4.206615180e+03 0.98 3.870235984e+03 1.00 3.558293210e+03 1.02 3.273764212e+03 1.04 3.008952615e+03 1.06 2.763205974e+03 1.08 2.536396179e+03 1.10 2.323865011e+03 1.12 2.125491771e+03 1.14 1.940692015e+03 1.16 1.764244119e+03 1.18 1.595895504e+03 1.20 1.438760767e+03 1.22 1.293559490e+03 1.24 1.157288815e+03 1.26 1.026853089e+03 1.28 9.041243671e+02 1.30 7.899282083e+02 1.32 6.823543315e+02 1.34 5.803078589e+02 1.36 4.825900614e+02 1.38 3.897273801e+02 1.40 3.026207270e+02 1.42 2.206777148e+02 1.44 1.431695008e+02 1.46 7.011032659e+01 1.48 3.181270240e+01 1.50 2.421193626e+01 1.52 2.129416657e+01 1.54 1.894662079e+01 1.56 1.682980472e+01 1.58 1.493573095e+01 1.60 1.320807252e+01 1.62 1.162899461e+01 1.64 1.018267179e+01 1.66 8.859340033e+00 1.68 7.649907653e+00 1.70 6.537674732e+00 1.72 5.507745775e+00 1.74 4.566365021e+00 1.76 3.718094924e+00 1.78 2.961209660e+00 1.80 2.280465352e+00 1.82 1.658531808e+00 1.84 1.091520679e+00 1.86 5.774888632e-01 1.88 1.123594925e-01 1.90 -3.145648815e-01 1.92 -6.976915017e-01 1.94 -1.042267627e+00 1.96 -1.351136718e+00 1.98 -1.626738080e+00 2.00 -1.870850784e+00 2.02 -2.086671281e+00 2.04 -2.278995891e+00 2.06 -2.451242521e+00 2.08 -2.608571480e+00 2.10 -2.740124599e+00 2.12 -2.849423862e+00 2.14 -2.939634686e+00 2.16 -3.014134427e+00 2.18 -3.074145159e+00 2.20 -3.120674117e+00 2.22 -3.154504325e+00 2.24 -3.176570625e+00 2.26 -3.187867275e+00 2.28 -3.189567464e+00 2.30 -3.183321204e+00 2.32 -3.171270567e+00 2.34 -3.150823989e+00 2.36 -3.122922916e+00 2.38 -3.088151743e+00 2.40 -3.047080067e+00 2.42 -3.000268584e+00 2.44 -2.948116649e+00 2.46 -2.890608082e+00 2.48 -2.828494879e+00 2.50 -2.762605659e+00 2.52 -2.693695869e+00 2.54 -2.622407828e+00 2.56 -2.549266829e+00 2.58 -2.474722831e+00 2.60 -2.399109223e+00 2.62 -2.322791011e+00 2.64 -2.246797012e+00 2.66 -2.170440426e+00 2.68 -2.093801132e+00 2.70 -2.013847359e+00 2.72 -1.932994067e+00 2.74 -1.852962459e+00 2.76 -1.775272284e+00 2.78 -1.700998280e+00 2.80 -1.630448395e+00 2.82 -1.561474185e+00 2.84 -1.493505392e+00 2.86 -1.426729181e+00 2.88 -1.361337097e+00 2.90 -1.297520922e+00 2.92 -1.235466481e+00 2.94 -1.175345709e+00 2.96 -1.117307702e+00 2.98 -1.061469776e+00 3.00 -1.007909763e+00 3.02 -9.566608314e-01 3.04 -9.077100604e-01 3.06 -8.610017745e-01 3.08 -8.164463567e-01 3.10 -7.738733729e-01 3.12 -7.325841152e-01 3.14 -6.925062165e-01 3.16 -6.538571234e-01 3.18 -6.169677712e-01 3.20 -5.822866780e-01 3.22 -5.503949153e-01 3.24 -5.220409437e-01 3.26 -4.982064697e-01 3.28 -4.793978283e-01 3.30 -4.602374321e-01 3.32 -4.418088599e-01 3.34 -4.240897466e-01 3.36 -4.070685472e-01 3.38 -3.907326450e-01 3.40 -3.750682033e-01 3.42 -3.600600269e-01 3.44 -3.456914405e-01 3.46 -3.319441921e-01 3.48 -3.187983870e-01 3.50 -3.062324620e-01 3.52 -2.942232145e-01 3.54 -2.827458813e-01 3.56 -2.717742622e-01 3.58 -2.612809023e-01 3.60 -2.512373444e-01 3.62 -2.416144136e-01 3.64 -2.323825336e-01 3.66 -2.235121194e-01 3.68 -2.149739532e-01 3.70 -2.067395775e-01 3.72 -1.987817282e-01 3.74 -1.910746756e-01 3.76 -1.835946234e-01 3.78 -1.763199905e-01 3.80 -1.692316867e-01 3.82 -1.623133010e-01 3.84 -1.555512166e-01 3.86 -1.489346588e-01 3.88 -1.424556459e-01 3.90 -1.361088619e-01 3.92 -1.298914663e-01 3.94 -1.238027857e-01 3.96 -1.178440226e-01 3.98 -1.120177999e-01 4.00 -1.063278033e-01 4.02 -1.007782869e-01 4.04 -9.537365284e-02 4.06 -9.011806043e-02 4.08 -8.501499980e-02 4.10 -8.006704349e-02 4.12 -7.527560332e-02 4.14 -7.064077605e-02 4.16 -6.616137136e-02 4.18 -6.183496586e-02 4.20 -5.765806615e-02 4.22 -5.362641011e-02 4.24 -4.973527662e-02 4.26 -4.597981065e-02 4.28 -4.235537373e-02 4.30 -3.885784197e-02 4.32 -3.548377530e-02 4.34 -3.223047483e-02 4.36 -2.909589802e-02 4.38 -2.607844922e-02 4.40 -2.317663261e-02 4.42 -2.038871316e-02 4.44 -1.771249466e-02 4.46 -1.514550479e-02 4.48 -1.268594779e-02 4.50 -1.033490609e-02 4.52 -8.100617414e-03 4.54 -6.005714642e-03 4.56 -4.098853313e-03 4.58 -2.472131762e-03 4.60 -1.286602259e-03 4.62 -8.080852414e-04 4.64 -9.489260484e-04 4.66 -5.729845589e-04 4.68 -1.418035943e-04 4.70 3.409512527e-04 4.72 8.599561208e-04 4.74 1.398873161e-03 4.76 1.941156711e-03 4.78 2.470895872e-03 4.80 2.973399992e-03 4.82 3.435618234e-03 4.84 3.846877914e-03 4.86 4.199095021e-03 4.88 4.486704644e-03 4.90 4.706565785e-03 4.92 4.859092365e-03 4.94 4.947203278e-03 4.96 4.981512209e-03 4.98 5.000705767e-03 5.00 5.010931161e-03 5.02 5.011259916e-03 5.04 5.001157133e-03 5.06 4.965466850e-03 5.08 4.817279509e-03 5.10 4.553393318e-03 5.12 4.189692109e-03 5.14 3.748685242e-03 5.16 3.255156926e-03 5.18 2.734808761e-03 5.20 2.212913254e-03 5.22 1.712854510e-03 5.24 1.254817864e-03 5.26 8.548794962e-04 5.28 5.246752655e-04 5.30 2.717042358e-04 5.32 1.001787843e-04 5.34 1.221565529e-05 5.36 3.490569803e-08 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