# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Zr-Ag # implementation = 2009--Kang-K-H--Zr-Ag--LAMMPS--ipr1 # composition = Ag2Zr # 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 4.745967064e+02 0.92 4.469761951e+02 0.94 4.209104376e+02 0.96 3.963126970e+02 0.98 3.731010781e+02 1.00 3.511982565e+02 1.02 3.305312221e+02 1.04 3.110310377e+02 1.06 2.926326107e+02 1.08 2.752744779e+02 1.10 2.588986023e+02 1.12 2.434501816e+02 1.14 2.288774669e+02 1.16 2.151315923e+02 1.18 2.021664132e+02 1.20 1.899383548e+02 1.22 1.784062681e+02 1.24 1.675312944e+02 1.26 1.572767378e+02 1.28 1.476079439e+02 1.30 1.384921862e+02 1.32 1.298985585e+02 1.34 1.217978732e+02 1.36 1.141625658e+02 1.38 1.069666042e+02 1.40 1.001854031e+02 1.42 9.379574392e+01 1.44 8.777569829e+01 1.46 8.210455635e+01 1.48 7.676275892e+01 1.50 7.173183347e+01 1.52 6.699433367e+01 1.54 6.253378237e+01 1.56 5.833461769e+01 1.58 5.438214217e+01 1.60 5.066247472e+01 1.62 4.716250531e+01 1.64 4.386985215e+01 1.66 4.077282125e+01 1.68 3.786036828e+01 1.70 3.512206252e+01 1.72 3.254805280e+01 1.74 3.012903540e+01 1.76 2.785622369e+01 1.78 2.572131947e+01 1.80 2.371648590e+01 1.82 2.183432197e+01 1.84 2.006783832e+01 1.86 1.841043450e+01 1.88 1.685587739e+01 1.90 1.539828090e+01 1.92 1.403208676e+01 1.94 1.275204636e+01 1.96 1.155320367e+01 1.98 1.043087899e+01 2.00 9.380653727e+00 2.02 8.398355918e+00 2.04 7.480046609e+00 2.06 6.622006970e+00 2.08 5.820726126e+00 2.10 5.072889657e+00 2.12 4.375368741e+00 2.14 3.725209896e+00 2.16 3.119625284e+00 2.18 2.555983555e+00 2.20 2.031801199e+00 2.22 1.544734364e+00 2.24 1.092571148e+00 2.26 6.732242873e-01 2.28 2.847242742e-01 2.30 -7.478715977e-02 2.32 -4.070632013e-01 2.34 -7.137577656e-01 2.36 -9.964309918e-01 2.38 -1.256554438e+00 2.40 -1.495515984e+00 2.42 -1.714624465e+00 2.44 -1.915114061e+00 2.46 -2.098148424e+00 2.48 -2.264824599e+00 2.50 -2.416176715e+00 2.52 -2.553179481e+00 2.54 -2.676751485e+00 2.56 -2.787758315e+00 2.58 -2.887015502e+00 2.60 -2.975291315e+00 2.62 -3.053309381e+00 2.64 -3.121751184e+00 2.66 -3.181258409e+00 2.68 -3.232435165e+00 2.70 -3.275850086e+00 2.72 -3.312038316e+00 2.74 -3.341503377e+00 2.76 -3.364718951e+00 2.78 -3.382130546e+00 2.80 -3.394157080e+00 2.82 -3.401192381e+00 2.84 -3.403606594e+00 2.86 -3.401747518e+00 2.88 -3.395941868e+00 2.90 -3.386496467e+00 2.92 -3.373699372e+00 2.94 -3.357820938e+00 2.96 -3.339114825e+00 2.98 -3.317818946e+00 3.00 -3.294156366e+00 3.02 -3.268336150e+00 3.04 -3.240554164e+00 3.06 -3.210993833e+00 3.08 -3.179826854e+00 3.10 -3.147213871e+00 3.12 -3.113305118e+00 3.14 -3.078241015e+00 3.16 -3.042152743e+00 3.18 -3.005162776e+00 3.20 -2.967385395e+00 3.22 -2.928927163e+00 3.24 -2.889887378e+00 3.26 -2.850358502e+00 3.28 -2.810426565e+00 3.30 -2.770171545e+00 3.32 -2.729667728e+00 3.34 -2.688984047e+00 3.36 -2.648184404e+00 3.38 -2.607327970e+00 3.40 -2.566469476e+00 3.42 -2.525659476e+00 3.44 -2.484944604e+00 3.46 -2.444367814e+00 3.48 -2.403968607e+00 3.50 -2.363783244e+00 3.52 -2.323844945e+00 3.54 -2.284184082e+00 3.56 -2.244828357e+00 3.58 -2.205802968e+00 3.60 -2.167130775e+00 3.62 -2.128832441e+00 3.64 -2.090926581e+00 3.66 -2.053429890e+00 3.68 -2.016357273e+00 3.70 -1.979721957e+00 3.72 -1.943535609e+00 3.74 -1.907808436e+00 3.76 -1.872549287e+00 3.78 -1.837765742e+00 3.80 -1.803464203e+00 3.82 -1.769649975e+00 3.84 -1.736327343e+00 3.86 -1.703499644e+00 3.88 -1.671169337e+00 3.90 -1.639338068e+00 3.92 -1.608006727e+00 3.94 -1.577175507e+00 3.96 -1.546843957e+00 3.98 -1.517011035e+00 4.00 -1.487675147e+00 4.02 -1.458834200e+00 4.04 -1.430485639e+00 4.06 -1.402626485e+00 4.08 -1.375253373e+00 4.10 -1.348362587e+00 4.12 -1.321950089e+00 4.14 -1.296011552e+00 4.16 -1.270542384e+00 4.18 -1.245537759e+00 4.20 -1.220992636e+00 4.22 -1.196901789e+00 4.24 -1.173259819e+00 4.26 -1.149972211e+00 4.28 -1.125250378e+00 4.30 -1.094337001e+00 4.32 -1.056267006e+00 4.34 -1.030755940e+00 4.36 -1.010565795e+00 4.38 -9.907602822e-01 4.40 -9.713339188e-01 4.42 -9.522811655e-01 4.44 -9.335964405e-01 4.46 -9.152741293e-01 4.48 -8.973085949e-01 4.50 -8.796941865e-01 4.52 -8.624252481e-01 4.54 -8.454961264e-01 4.56 -8.289011776e-01 4.58 -8.126347744e-01 4.60 -7.966913115e-01 4.62 -7.810652121e-01 4.64 -7.657509317e-01 4.66 -7.507429642e-01 4.68 -7.360358449e-01 4.70 -7.216241551e-01 4.72 -7.075025254e-01 4.74 -6.936656386e-01 4.76 -6.801082332e-01 4.78 -6.668251050e-01 4.80 -6.538111104e-01 4.82 -6.410611674e-01 4.84 -6.285702583e-01 4.86 -6.163334305e-01 4.88 -6.043457981e-01 4.90 -5.926025434e-01 4.92 -5.799934499e-01 4.94 -5.524433048e-01 4.96 -4.712753406e-01 4.98 -2.733509465e-01 5.00 -3.144857713e-22 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