# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HW2 # 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 4.016755783e+02 0.88 3.701542754e+02 0.90 3.416645176e+02 0.92 3.157849259e+02 0.94 2.924754110e+02 0.96 2.713611278e+02 0.98 2.517405211e+02 1.00 2.333777339e+02 1.02 2.163737139e+02 1.04 2.009171043e+02 1.06 1.864201814e+02 1.08 1.726503430e+02 1.10 1.596299043e+02 1.12 1.473248792e+02 1.14 1.356837338e+02 1.16 1.246816084e+02 1.18 1.142067012e+02 1.20 1.042389553e+02 1.22 9.480438678e+01 1.24 8.592541332e+01 1.26 7.768974536e+01 1.28 7.009230565e+01 1.30 6.307030435e+01 1.32 5.664514213e+01 1.34 5.079125397e+01 1.36 4.538916018e+01 1.38 4.037139472e+01 1.40 3.571825220e+01 1.42 3.140495641e+01 1.44 2.739751166e+01 1.46 2.368001625e+01 1.48 2.024002046e+01 1.50 1.705021173e+01 1.52 1.406982911e+01 1.54 1.128547230e+01 1.56 8.694688653e+00 1.58 6.295407627e+00 1.60 4.105252895e+00 1.62 2.191858370e+00 1.64 5.536425585e-01 1.66 -8.919846478e-01 1.68 -2.199735363e+00 1.70 -3.392368175e+00 1.72 -4.487367293e+00 1.74 -5.499787056e+00 1.76 -6.414852828e+00 1.78 -7.225096364e+00 1.80 -7.934278214e+00 1.82 -8.547560730e+00 1.84 -9.074830052e+00 1.86 -9.527114203e+00 1.88 -9.915330558e+00 1.90 -1.025040356e+01 1.92 -1.054094764e+01 1.94 -1.079570787e+01 1.96 -1.102268012e+01 1.98 -1.122393974e+01 2.00 -1.140338390e+01 2.02 -1.156200233e+01 2.04 -1.169412902e+01 2.06 -1.180089391e+01 2.08 -1.188414118e+01 2.10 -1.194582327e+01 2.12 -1.199272554e+01 2.14 -1.203456376e+01 2.16 -1.207450338e+01 2.18 -1.211440406e+01 2.20 -1.215428518e+01 2.22 -1.219355277e+01 2.24 -1.223026494e+01 2.26 -1.225338085e+01 2.28 -1.224910919e+01 2.30 -1.221019816e+01 2.32 -1.214724021e+01 2.34 -1.207385159e+01 2.36 -1.199912878e+01 2.38 -1.192532947e+01 2.40 -1.185288242e+01 2.42 -1.178173118e+01 2.44 -1.171190312e+01 2.46 -1.164343747e+01 2.48 -1.157542705e+01 2.50 -1.150645703e+01 2.52 -1.143574340e+01 2.54 -1.136191610e+01 2.56 -1.128339696e+01 2.58 -1.119932294e+01 2.60 -1.110959450e+01 2.62 -1.101358053e+01 2.64 -1.091054182e+01 2.66 -1.079972715e+01 2.68 -1.068070635e+01 2.70 -1.055340396e+01 2.72 -1.041828970e+01 2.74 -1.027702585e+01 2.76 -1.013090350e+01 2.78 -9.980505551e+00 2.80 -9.826362370e+00 2.82 -9.668981721e+00 2.84 -9.508847111e+00 2.86 -9.346416116e+00 2.88 -9.182118705e+00 2.90 -9.016493967e+00 2.92 -8.850503883e+00 2.94 -8.685170278e+00 2.96 -8.521479916e+00 2.98 -8.360382371e+00 3.00 -8.202787270e+00 3.02 -8.049218006e+00 3.04 -7.899228219e+00 3.06 -7.752211068e+00 3.08 -7.607459716e+00 3.10 -7.464186956e+00 3.12 -7.321635998e+00 3.14 -7.179397252e+00 3.16 -7.037486530e+00 3.18 -6.895976556e+00 3.20 -6.754939117e+00 3.22 -6.614444979e+00 3.24 -6.474563786e+00 3.26 -6.335364001e+00 3.28 -6.196912473e+00 3.30 -6.059263512e+00 3.32 -5.922448254e+00 3.34 -5.787117752e+00 3.36 -5.654257813e+00 3.38 -5.524009104e+00 3.40 -5.396182705e+00 3.42 -5.270586035e+00 3.44 -5.147024100e+00 3.46 -5.025299067e+00 3.48 -4.905210160e+00 3.50 -4.786553484e+00 3.52 -4.669130106e+00 3.54 -4.552773337e+00 3.56 -4.437325665e+00 3.58 -4.322630015e+00 3.60 -4.208530230e+00 3.62 -4.094868907e+00 3.64 -3.981549534e+00 3.66 -3.868597432e+00 3.68 -3.756064636e+00 3.70 -3.644101169e+00 3.72 -3.532514211e+00 3.74 -3.421520494e+00 3.76 -3.311434772e+00 3.78 -3.202944739e+00 3.80 -3.093368424e+00 3.82 -2.981744955e+00 3.84 -2.875881858e+00 3.86 -2.776930856e+00 3.88 -2.677389303e+00 3.90 -2.573623332e+00 3.92 -2.466542033e+00 3.94 -2.355667964e+00 3.96 -2.241769266e+00 3.98 -2.125339373e+00 4.00 -2.009758522e+00 4.02 -1.899178142e+00 4.04 -1.795518462e+00 4.06 -1.699330139e+00 4.08 -1.610388001e+00 4.10 -1.528128526e+00 4.12 -1.451892123e+00 4.14 -1.380994003e+00 4.16 -1.314780927e+00 4.18 -1.252649376e+00 4.20 -1.194040441e+00 4.22 -1.138426903e+00 4.24 -1.085295588e+00 4.26 -1.034153580e+00 4.28 -9.847476550e-01 4.30 -9.369171208e-01 4.32 -8.906520575e-01 4.34 -8.456967257e-01 4.36 -8.018655998e-01 4.38 -7.592071202e-01 4.40 -7.181079458e-01 4.42 -6.782809950e-01 4.44 -6.364495446e-01 4.46 -5.940822420e-01 4.48 -5.583831695e-01 4.50 -5.281291955e-01 4.52 -4.964289906e-01 4.54 -4.604165445e-01 4.56 -4.209658262e-01 4.58 -3.775110066e-01 4.60 -3.306228416e-01 4.62 -2.807508374e-01 4.64 -2.302017594e-01 4.66 -1.830439120e-01 4.68 -1.413134433e-01 4.70 -1.057619145e-01 4.72 -7.650146892e-02 4.74 -5.323355136e-02 4.76 -3.535269234e-02 4.78 -2.209831394e-02 4.80 -1.271459906e-02 4.82 -6.483232535e-03 4.84 -2.728078238e-03 4.86 -8.072300612e-04 4.88 -1.008531820e-04 4.90 3.604592545e-10 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