# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = HeTa2 # 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 2022-12-14 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 1.294000320e+03 0.90 1.144700032e+03 0.92 1.013259836e+03 0.94 8.972891425e+02 0.96 7.950903015e+02 0.98 7.051779614e+02 1.00 6.258797159e+02 1.02 5.559106102e+02 1.04 4.939021311e+02 1.06 4.391464965e+02 1.08 3.908025420e+02 1.10 3.480039477e+02 1.12 3.100319851e+02 1.14 2.762839447e+02 1.16 2.462571402e+02 1.18 2.195565273e+02 1.20 1.958156111e+02 1.22 1.746830554e+02 1.24 1.561002256e+02 1.26 1.395337382e+02 1.28 1.246870962e+02 1.30 1.113582265e+02 1.32 9.954950341e+01 1.34 8.896547121e+01 1.36 7.952318292e+01 1.38 7.111996980e+01 1.40 6.363081660e+01 1.42 5.694043941e+01 1.44 5.095785189e+01 1.46 4.560562570e+01 1.48 4.081257143e+01 1.50 3.651688770e+01 1.52 3.266609278e+01 1.54 2.921450819e+01 1.56 2.610875081e+01 1.58 2.328829095e+01 1.60 2.069806660e+01 1.62 1.830957622e+01 1.64 1.613098404e+01 1.66 1.417517659e+01 1.68 1.243837844e+01 1.70 1.088907104e+01 1.72 9.494174415e+00 1.74 8.275974046e+00 1.76 7.215819895e+00 1.78 6.221677181e+00 1.80 5.288543105e+00 1.82 4.411746433e+00 1.84 3.588049646e+00 1.86 2.815114984e+00 1.88 2.092823089e+00 1.90 1.421489802e+00 1.92 8.014204170e-01 1.94 2.327579817e-01 1.96 -2.843987810e-01 1.98 -7.502045320e-01 2.00 -1.166687325e+00 2.02 -1.536253266e+00 2.04 -1.862905739e+00 2.06 -2.150788135e+00 2.08 -2.403997353e+00 2.10 -2.626165970e+00 2.12 -2.819290138e+00 2.14 -2.984760647e+00 2.16 -3.124026720e+00 2.18 -3.239216556e+00 2.20 -3.335430569e+00 2.22 -3.418954205e+00 2.24 -3.494698351e+00 2.26 -3.567039730e+00 2.28 -3.636339690e+00 2.30 -3.697976520e+00 2.32 -3.747032406e+00 2.34 -3.778644644e+00 2.36 -3.789999187e+00 2.38 -3.784210548e+00 2.40 -3.765601958e+00 2.42 -3.738432977e+00 2.44 -3.706634104e+00 2.46 -3.672242257e+00 2.48 -3.635947372e+00 2.50 -3.598230035e+00 2.52 -3.559571682e+00 2.54 -3.520464361e+00 2.56 -3.481411059e+00 2.58 -3.442918589e+00 2.60 -3.405472618e+00 2.62 -3.369415525e+00 2.64 -3.334730943e+00 2.66 -3.301319228e+00 2.68 -3.269049766e+00 2.70 -3.237771809e+00 2.72 -3.207174324e+00 2.74 -3.176868259e+00 2.76 -3.146439719e+00 2.78 -3.115452094e+00 2.80 -3.083631704e+00 2.82 -3.050901576e+00 2.84 -3.017174812e+00 2.86 -2.982355564e+00 2.88 -2.946317295e+00 2.90 -2.908959700e+00 2.92 -2.870343618e+00 2.94 -2.830549717e+00 2.96 -2.789631327e+00 2.98 -2.747530906e+00 3.00 -2.704127650e+00 3.02 -2.659284406e+00 3.04 -2.612865602e+00 3.06 -2.564856713e+00 3.08 -2.515394671e+00 3.10 -2.464628285e+00 3.12 -2.412710195e+00 3.14 -2.359776211e+00 3.16 -2.305897551e+00 3.18 -2.251133019e+00 3.20 -2.195541187e+00 3.22 -2.139167638e+00 3.24 -2.082089569e+00 3.26 -2.024398820e+00 3.28 -1.966192630e+00 3.30 -1.907575321e+00 3.32 -1.848683947e+00 3.34 -1.789692521e+00 3.36 -1.730785969e+00 3.38 -1.672159921e+00 3.40 -1.613995515e+00 3.42 -1.556405839e+00 3.44 -1.499425387e+00 3.46 -1.443291134e+00 3.48 -1.388063965e+00 3.50 -1.333803404e+00 3.52 -1.280541264e+00 3.54 -1.228312619e+00 3.56 -1.177156549e+00 3.58 -1.127116514e+00 3.60 -1.078241319e+00 3.62 -1.030585482e+00 3.64 -9.842100700e-01 3.66 -9.391811131e-01 3.68 -8.955660689e-01 3.70 -8.534405425e-01 3.72 -8.128929274e-01 3.74 -7.740233819e-01 3.76 -7.368978741e-01 3.78 -7.015688857e-01 3.80 -6.680846305e-01 3.82 -6.364767412e-01 3.84 -6.067912636e-01 3.86 -5.790516143e-01 3.88 -5.532363109e-01 3.90 -5.294088640e-01 3.92 -5.073250161e-01 3.94 -4.865924722e-01 3.96 -4.677416713e-01 3.98 -4.509588516e-01 4.00 -4.361707446e-01 4.02 -4.231975196e-01 4.04 -4.119986698e-01 4.06 -4.017055335e-01 4.08 -3.914697737e-01 4.10 -3.807170907e-01 4.12 -3.691173113e-01 4.14 -3.564252969e-01 4.16 -3.424681038e-01 4.18 -3.271397988e-01 4.20 -3.103961908e-01 4.22 -2.921932207e-01 4.24 -2.726188843e-01 4.26 -2.521929457e-01 4.28 -2.313938129e-01 4.30 -2.106292234e-01 4.32 -1.902397028e-01 4.34 -1.705051598e-01 4.36 -1.516513920e-01 4.38 -1.338564589e-01 4.40 -1.172568920e-01 4.42 -1.019536519e-01 4.44 -8.799826125e-02 4.46 -7.536991456e-02 4.48 -6.402338074e-02 4.50 -5.390183091e-02 4.52 -4.494034761e-02 4.54 -3.706506931e-02 4.56 -3.019846652e-02 4.58 -2.426303778e-02 4.60 -1.918249135e-02 4.62 -1.488247576e-02 4.64 -1.129096307e-02 4.66 -8.338368639e-03 4.68 -5.957479496e-03 4.70 -4.083251415e-03 4.72 -2.652524731e-03 4.74 -1.603699319e-03 4.76 -8.764007577e-04 4.78 -4.111622669e-04 4.80 -1.491405252e-04 4.82 -3.187804232e-05 4.84 -1.120275872e-06 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 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