# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = Al2V # 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 6.754506806e+02 0.92 6.340389302e+02 0.94 5.950398653e+02 0.96 5.583174744e+02 0.98 5.237432241e+02 1.00 4.911956561e+02 1.02 4.605600063e+02 1.04 4.317278435e+02 1.06 4.045967268e+02 1.08 3.790698827e+02 1.10 3.550558976e+02 1.12 3.324684275e+02 1.14 3.112259233e+02 1.16 2.912513704e+02 1.18 2.724720416e+02 1.20 2.548192646e+02 1.22 2.382282006e+02 1.24 2.226376352e+02 1.26 2.079897808e+02 1.28 1.942300886e+02 1.30 1.813070722e+02 1.32 1.691721391e+02 1.34 1.577794322e+02 1.36 1.470856796e+02 1.38 1.370500523e+02 1.40 1.276340296e+02 1.42 1.188012722e+02 1.44 1.105175013e+02 1.46 1.027503853e+02 1.48 9.546943144e+01 1.50 8.864588435e+01 1.52 8.225262952e+01 1.54 7.626410212e+01 1.56 7.065620079e+01 1.58 6.540620625e+01 1.60 6.049270408e+01 1.62 5.589551189e+01 1.64 5.159561049e+01 1.66 4.757507863e+01 1.68 4.381703152e+01 1.70 4.030556262e+01 1.72 3.702568855e+01 1.74 3.396329721e+01 1.76 3.110509856e+01 1.78 2.843857820e+01 1.80 2.595195352e+01 1.82 2.363413225e+01 1.84 2.147467324e+01 1.86 1.946374953e+01 1.88 1.759211335e+01 1.90 1.585106311e+01 1.92 1.423241226e+01 1.94 1.272845976e+01 1.96 1.133196237e+01 1.98 1.003610832e+01 2.00 8.834492522e+00 2.02 7.721093203e+00 2.04 6.690249760e+00 2.06 5.736641918e+00 2.08 4.855270057e+00 2.10 4.041436595e+00 2.12 3.290728475e+00 2.14 2.599000617e+00 2.16 1.962360280e+00 2.18 1.377152362e+00 2.20 8.399454805e-01 2.22 3.475188621e-01 2.24 -1.031500033e-01 2.26 -5.148970457e-01 2.28 -8.903826046e-01 2.30 -1.232101789e+00 2.32 -1.542394273e+00 2.34 -1.823453499e+00 2.36 -2.077335366e+00 2.38 -2.305966432e+00 2.40 -2.511151616e+00 2.42 -2.694581480e+00 2.44 -2.857839082e+00 2.46 -3.002406601e+00 2.48 -3.129683094e+00 2.50 -3.240978449e+00 2.52 -3.337443422e+00 2.54 -3.420252362e+00 2.56 -3.490466457e+00 2.58 -3.549077415e+00 2.60 -3.597011709e+00 2.62 -3.635134554e+00 2.64 -3.664253668e+00 2.66 -3.685122804e+00 2.68 -3.698445064e+00 2.70 -3.704876026e+00 2.72 -3.705026684e+00 2.74 -3.699466200e+00 2.76 -3.688724508e+00 2.78 -3.673294741e+00 2.80 -3.653635527e+00 2.82 -3.630173135e+00 2.84 -3.603303490e+00 2.86 -3.573394068e+00 2.88 -3.540785666e+00 2.90 -3.505794066e+00 2.92 -3.468711587e+00 2.94 -3.429808547e+00 2.96 -3.389334616e+00 2.98 -3.347520094e+00 3.00 -3.304577091e+00 3.02 -3.260727167e+00 3.04 -3.216476724e+00 3.06 -3.172105582e+00 3.08 -3.126434866e+00 3.10 -3.080443555e+00 3.12 -3.034272350e+00 3.14 -2.988032825e+00 3.16 -2.941825277e+00 3.18 -2.895739337e+00 3.20 -2.849854528e+00 3.22 -2.804240792e+00 3.24 -2.758958986e+00 3.26 -2.714061347e+00 3.28 -2.669591950e+00 3.30 -2.625587146e+00 3.32 -2.582076004e+00 3.34 -2.539080758e+00 3.36 -2.496617260e+00 3.38 -2.454695464e+00 3.40 -2.413319922e+00 3.42 -2.372490323e+00 3.44 -2.332202052e+00 3.46 -2.292446788e+00 3.48 -2.253213121e+00 3.50 -2.214487202e+00 3.52 -2.176253392e+00 3.54 -2.138494921e+00 3.56 -2.101194528e+00 3.58 -2.064335074e+00 3.60 -2.027900101e+00 3.62 -1.991874342e+00 3.64 -1.956244145e+00 3.66 -1.920997812e+00 3.68 -1.886125845e+00 3.70 -1.851621092e+00 3.72 -1.817478794e+00 3.74 -1.783696538e+00 3.76 -1.750274128e+00 3.78 -1.717213380e+00 3.80 -1.684517867e+00 3.82 -1.652192616e+00 3.84 -1.620243780e+00 3.86 -1.588678314e+00 3.88 -1.557503644e+00 3.90 -1.526727361e+00 3.92 -1.496356954e+00 3.94 -1.466399562e+00 3.96 -1.436861787e+00 3.98 -1.407749540e+00 4.00 -1.379067929e+00 4.02 -1.350821197e+00 4.04 -1.323012688e+00 4.06 -1.295644846e+00 4.08 -1.268719239e+00 4.10 -1.242236606e+00 4.12 -1.216196911e+00 4.14 -1.190599412e+00 4.16 -1.165442726e+00 4.18 -1.140724902e+00 4.20 -1.116443488e+00 4.22 -1.092595591e+00 4.24 -1.069177937e+00 4.26 -1.045654120e+00 4.28 -1.010709897e+00 4.30 -9.247216256e-01 4.32 -7.295293005e-01 4.34 -6.402333993e-01 4.36 -6.227227005e-01 4.38 -6.056536294e-01 4.40 -5.890167537e-01 4.42 -5.728027444e-01 4.44 -5.570023822e-01 4.46 -5.416065629e-01 4.48 -5.266063020e-01 4.50 -5.119927389e-01 4.52 -4.977571403e-01 4.54 -4.838909037e-01 4.56 -4.703855595e-01 4.58 -4.572327736e-01 4.60 -4.444243489e-01 4.62 -4.319522268e-01 4.64 -4.198084882e-01 4.66 -4.079853545e-01 4.68 -3.964751877e-01 4.70 -3.852704909e-01 4.72 -3.743639083e-01 4.74 -3.637482244e-01 4.76 -3.534163644e-01 4.78 -3.433613928e-01 4.80 -3.335765131e-01 4.82 -3.240550666e-01 4.84 -3.147905313e-01 4.86 -3.057765210e-01 4.88 -2.970067834e-01 4.90 -2.884751992e-01 4.92 -2.796783170e-01 4.94 -2.643408473e-01 4.96 -2.251426150e-01 4.98 -1.319363589e-01 5.00 -1.640737020e-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