# 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 = AlV3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 6.231946339e+02 nan nan 0.92 5.816478192e+02 nan nan 0.94 5.427262478e+02 nan nan 0.96 5.062687832e+02 nan nan 0.98 4.721239923e+02 6.245128003e+02 nan 1.00 4.401495688e+02 5.854784259e+02 nan 1.02 4.102117920e+02 5.487705524e+02 6.208218354e+02 1.04 3.821850163e+02 5.142536411e+02 5.835404339e+02 1.06 3.559511909e+02 4.817999455e+02 5.483791431e+02 1.08 3.313994081e+02 4.512890677e+02 5.152210345e+02 1.10 3.084254773e+02 4.226075397e+02 4.839554915e+02 1.12 2.869315251e+02 3.956484285e+02 4.544778744e+02 1.14 2.668256177e+02 3.703109634e+02 4.266892041e+02 1.16 2.480214070e+02 3.465001843e+02 4.004958602e+02 1.18 2.304377960e+02 3.241266100e+02 3.758092972e+02 1.20 2.139986252e+02 3.031059256e+02 3.525457737e+02 1.22 1.986323765e+02 2.833586866e+02 3.306260966e+02 1.24 1.842718957e+02 2.648100411e+02 3.099753790e+02 1.26 1.708541300e+02 2.473894672e+02 2.905228098e+02 1.28 1.583198826e+02 2.310305242e+02 2.722014363e+02 1.30 1.466135801e+02 2.156706200e+02 2.549479579e+02 1.32 1.356830555e+02 2.012507902e+02 2.387025306e+02 1.34 1.254793425e+02 1.877154898e+02 2.234085816e+02 1.36 1.159564829e+02 1.750123978e+02 2.090126342e+02 1.38 1.070713451e+02 1.630922315e+02 1.954641415e+02 1.40 9.878345376e+01 1.519085726e+02 1.827153290e+02 1.42 9.105482878e+01 1.414177023e+02 1.707210454e+02 1.44 8.384983483e+01 1.315784463e+02 1.594386216e+02 1.46 7.713503925e+01 1.223520286e+02 1.488277365e+02 1.48 7.087907853e+01 1.137019331e+02 1.388502911e+02 1.50 6.505253287e+01 1.055937740e+02 1.294702877e+02 1.52 5.962780810e+01 9.799517256e+01 1.206537170e+02 1.54 5.457902476e+01 9.087564198e+01 1.123684501e+02 1.56 4.988191375e+01 8.420647779e+01 1.045841370e+02 1.58 4.551371826e+01 7.796065532e+01 9.727210965e+01 1.60 4.145310158e+01 7.211273258e+01 9.040529139e+01 1.62 3.768006037e+01 6.663875882e+01 8.395810991e+01 1.64 3.417584327e+01 6.151618845e+01 7.790641580e+01 1.66 3.092287428e+01 5.672379959e+01 7.222740490e+01 1.68 2.790468079e+01 5.224161761e+01 6.689954510e+01 1.70 2.510582596e+01 4.805084284e+01 6.190250700e+01 1.72 2.251184515e+01 4.413378242e+01 5.721709807e+01 1.74 2.010918619e+01 4.047378628e+01 5.282520069e+01 1.76 1.788515327e+01 3.705518651e+01 4.870971326e+01 1.78 1.582785419e+01 3.386324035e+01 4.485449449e+01 1.80 1.392615083e+01 3.088407653e+01 4.124431085e+01 1.82 1.216961261e+01 2.810464450e+01 3.786478666e+01 1.84 1.054847274e+01 2.551266677e+01 3.470235697e+01 1.86 9.053587178e+00 2.309659389e+01 3.174422297e+01 1.88 7.676396046e+00 2.084556200e+01 2.897830976e+01 1.90 6.408887385e+00 1.874935293e+01 2.639322647e+01 1.92 5.243563132e+00 1.679835650e+01 2.397822850e+01 1.94 4.173407164e+00 1.498353502e+01 2.172318175e+01 1.96 3.191855288e+00 1.329638992e+01 1.961852894e+01 1.98 2.292767060e+00 1.172893014e+01 1.765525756e+01 2.00 1.470399332e+00 1.027364249e+01 1.582486971e+01 2.02 7.193814091e-01 8.923463700e+00 1.411935355e+01 2.04 3.469173275e-02 7.671754011e+00 1.253115621e+01 2.06 -5.883640104e-01 6.512272365e+00 1.105315832e+01 2.08 -1.154173436e+00 5.439153023e+00 9.678649815e+00 2.10 -1.666836748e+00 4.446883498e+00 8.401307105e+00 2.12 -2.130184836e+00 3.530283812e+00 7.215171493e+00 2.14 -2.547796268e+00 2.684486936e+00 6.114628772e+00 2.16 -2.923013222e+00 1.904920354e+00 5.094389911e+00 2.18 -3.258956450e+00 1.187288727e+00 4.149472851e+00 2.20 -3.558539306e+00 5.275575355e-01 3.275185252e+00 2.22 -3.824480913e+00 -7.806232056e-02 2.467108201e+00 2.24 -4.059318515e+00 -6.331290028e-01 1.721080844e+00 2.26 -4.265419062e+00 -1.140983409e+00 1.033185815e+00 2.28 -4.444990076e+00 -1.604762025e+00 3.997354983e-01 2.30 -4.600089841e+00 -2.027409036e+00 -1.827409434e-01 2.32 -4.732636964e+00 -2.411687734e+00 -7.175098617e-01 2.34 -4.844419337e+00 -2.760191258e+00 -1.207644698e+00 2.36 -4.937102540e+00 -3.075352700e+00 -1.656036934e+00 2.38 -5.012237718e+00 -3.359454636e+00 -2.065406452e+00 2.40 -5.071268973e+00 -3.614638080e+00 -2.438311282e+00 2.42 -5.115540286e+00 -3.842910935e+00 -2.777156844e+00 2.44 -5.146302005e+00 -4.046155934e+00 -3.084204669e+00 2.46 -5.164716931e+00 -4.226138117e+00 -3.361580608e+00 2.48 -5.171866021e+00 -4.384511880e+00 -3.611282625e+00 2.50 -5.168753724e+00 -4.522827600e+00 -3.835188129e+00 2.52 -5.156312992e+00 -4.642537875e+00 -4.035060895e+00 2.54 -5.135409967e+00 -4.745003398e+00 -4.212557619e+00 2.56 -5.106848376e+00 -4.831498485e+00 -4.369234081e+00 2.58 -5.071373644e+00 -4.903216274e+00 -4.506550984e+00 2.60 -5.029676750e+00 -4.961273633e+00 -4.625879453e+00 2.62 -4.982397835e+00 -5.006715741e+00 -4.728506225e+00 2.64 -4.930129585e+00 -5.040520449e+00 -4.815638558e+00 2.66 -4.873420393e+00 -5.063602358e+00 -4.888408851e+00 2.68 -4.812777322e+00 -5.076816647e+00 -4.947879008e+00 2.70 -4.748668882e+00 -5.080962690e+00 -4.995044560e+00 2.72 -4.681527623e+00 -5.076787453e+00 -5.030838551e+00 2.74 -4.611774552e+00 -5.064988691e+00 -5.056135196e+00 2.76 -4.539952782e+00 -5.046217957e+00 -5.071753351e+00 2.78 -4.466171510e+00 -5.021083428e+00 -5.078459763e+00 2.80 -4.390575625e+00 -4.990152569e+00 -5.076972152e+00 2.82 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-4.239290869e+00 3.18 -2.915209985e+00 -3.829178475e+00 -4.170754380e+00 3.20 -2.844009032e+00 -3.756707980e+00 -4.101550023e+00 3.22 -2.773908504e+00 -3.684315448e+00 -4.031837381e+00 3.24 -2.704934220e+00 -3.612104863e+00 -3.961763756e+00 3.26 -2.637107271e+00 -3.540171182e+00 -3.891464946e+00 3.28 -2.570444400e+00 -3.468600929e+00 -3.821065981e+00 3.30 -2.504958355e+00 -3.397472760e+00 -3.750681812e+00 3.32 -2.440658226e+00 -3.326857990e+00 -3.680417964e+00 3.34 -2.377549744e+00 -3.256821088e+00 -3.610371142e+00 3.36 -2.315635570e+00 -3.187420137e+00 -3.540629808e+00 3.38 -2.254915562e+00 -3.118707274e+00 -3.471274723e+00 3.40 -2.195387016e+00 -3.050729096e+00 -3.402379449e+00 3.42 -2.137044901e+00 -2.983527044e+00 -3.334010830e+00 3.44 -2.079882063e+00 -2.917137759e+00 -3.266229441e+00 3.46 -2.023889431e+00 -2.851593423e+00 -3.199090005e+00 3.48 -1.969056190e+00 -2.786922068e+00 -3.132631632e+00 3.50 -1.915369955e+00 -2.723147878e+00 -3.066649014e+00 3.52 -1.862816927e+00 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