# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = Se3Zn # 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 2.826382569e+04 nan nan 0.84 2.447896818e+04 nan nan 0.86 2.127143024e+04 nan nan 0.88 1.853625000e+04 3.121523991e+04 nan 0.90 1.619346985e+04 2.728345013e+04 nan 0.92 1.418337695e+04 2.392059930e+04 2.842658058e+04 0.94 1.245919636e+04 2.102650985e+04 2.502964215e+04 0.96 1.097703449e+04 1.853038827e+04 2.208797101e+04 0.98 9.696771278e+03 1.637489304e+04 1.952277313e+04 1.00 8.586230665e+03 1.450757130e+04 1.727817618e+04 1.02 7.618515808e+03 1.288115500e+04 1.531495303e+04 1.04 6.770413264e+03 1.145692608e+04 1.359852069e+04 1.06 6.023492833e+03 1.020709393e+04 1.209727529e+04 1.08 5.363619454e+03 9.110561564e+03 1.078361341e+04 1.10 4.779454842e+03 8.148509480e+03 9.632715671e+03 1.12 4.261829470e+03 7.302788247e+03 8.621611393e+03 1.14 3.803357790e+03 6.555770188e+03 7.730257923e+03 1.16 3.397684420e+03 5.891096519e+03 6.942017052e+03 1.18 3.039439609e+03 5.295710084e+03 6.243408071e+03 1.20 2.724227001e+03 4.761368321e+03 5.624201469e+03 1.22 2.448042918e+03 4.283248646e+03 5.076153035e+03 1.24 2.206644455e+03 3.857515872e+03 4.591456804e+03 1.26 1.995305278e+03 3.480315036e+03 4.162317646e+03 1.28 1.809081466e+03 3.147440385e+03 3.780997970e+03 1.30 1.643420257e+03 2.854134687e+03 3.440184567e+03 1.32 1.494826955e+03 2.595196467e+03 3.133447710e+03 1.34 1.361055568e+03 2.365352664e+03 2.855785118e+03 1.36 1.240588585e+03 2.159755540e+03 2.603969314e+03 1.38 1.132089650e+03 1.974392692e+03 2.375995678e+03 1.40 1.034240174e+03 1.806207652e+03 2.170172811e+03 1.42 9.457529543e+02 1.653001109e+03 1.984740366e+03 1.44 8.654440027e+02 1.513259314e+03 1.817830891e+03 1.46 7.922808728e+02 1.385865547e+03 1.667487798e+03 1.48 7.253826069e+02 1.269815804e+03 1.531699097e+03 1.50 6.640048314e+02 1.164079234e+03 1.408487475e+03 1.52 6.075307450e+02 1.067597592e+03 1.296056083e+03 1.54 5.554778037e+02 9.793481942e+02 1.192915953e+03 1.56 5.075112411e+02 8.984238429e+02 1.097920979e+03 1.58 4.634019450e+02 8.240951761e+02 1.010214772e+03 1.60 4.229452210e+02 7.558208719e+02 9.291642832e+02 1.62 3.859217920e+02 6.932015016e+02 8.542883663e+02 1.64 3.520971165e+02 6.359105643e+02 7.851772945e+02 1.66 3.212289125e+02 5.836324258e+02 7.214593977e+02 1.68 2.930773099e+02 5.360270291e+02 6.627931135e+02 1.70 2.674159010e+02 4.927270839e+02 6.088514914e+02 1.72 2.440404991e+02 4.533506536e+02 5.593088737e+02 1.74 2.227720179e+02 4.175185298e+02 5.138408078e+02 1.76 2.034525412e+02 3.848713337e+02 4.721340780e+02 1.78 1.859387524e+02 3.550799440e+02 4.339014561e+02 1.80 1.700983528e+02 3.278468019e+02 3.988944735e+02 1.82 1.558084570e+02 3.029066286e+02 3.669058891e+02 1.84 1.429511179e+02 2.800361746e+02 3.377571381e+02 1.86 1.314066130e+02 2.590621267e+02 3.112760533e+02 1.88 1.210496450e+02 2.398496508e+02 2.872789786e+02 1.90 1.117511527e+02 2.222769580e+02 2.655651117e+02 1.92 1.033838268e+02 2.062184678e+02 2.459182302e+02 1.94 9.582898849e+01 1.915424095e+02 2.281116051e+02 1.96 8.898254334e+01 1.781133708e+02 2.119160240e+02 1.98 8.275697469e+01 1.657960055e+02 1.971112912e+02 2.00 7.707799471e+01 1.544594575e+02 1.835003564e+02 2.02 7.187901286e+01 1.439819505e+02 1.709230140e+02 2.04 6.709798704e+01 1.342547954e+02 1.592636206e+02 2.06 6.267651184e+01 1.251852735e+02 1.484470728e+02 2.08 5.855968938e+01 1.166984317e+02 1.384231399e+02 2.10 5.469733272e+01 1.087378805e+02 1.291489437e+02 2.12 5.104642191e+01 1.012646600e+02 1.205800280e+02 2.14 4.757352330e+01 9.425310826e+01 1.126687700e+02 2.16 4.425590401e+01 8.768470792e+01 1.053645766e+02 2.18 4.108055747e+01 8.154269613e+01 9.861436727e+01 2.20 3.804123020e+01 7.580943295e+01 9.236337359e+01 2.22 3.513483706e+01 7.046583460e+01 8.655632841e+01 2.24 3.235910085e+01 6.549134734e+01 8.113908773e+01 2.26 2.971185579e+01 6.086396323e+01 7.606065082e+01 2.28 2.719102175e+01 5.656032022e+01 7.127541215e+01 2.30 2.479460094e+01 5.255589268e+01 6.674527400e+01 2.32 2.252065512e+01 4.882530655e+01 6.244109300e+01 2.34 2.036728229e+01 4.534280581e+01 5.834284853e+01 2.36 1.833259390e+01 4.208288435e+01 5.443821703e+01 2.38 1.641469238e+01 3.902108128e+01 5.071994881e+01 2.40 1.461164927e+01 3.613489571e+01 4.718317308e+01 2.42 1.292148412e+01 3.340472469e+01 4.382372258e+01 2.44 1.134214327e+01 3.081465773e+01 4.063753135e+01 2.46 9.871479817e+00 2.835290890e+01 3.762044624e+01 2.48 8.507234199e+00 2.601167887e+01 3.476811510e+01 2.50 7.247015424e+00 2.378637576e+01 3.207592977e+01 2.52 6.088283541e+00 2.167439535e+01 2.953900157e+01 2.54 5.028333301e+00 1.967393046e+01 2.715214388e+01 2.56 4.064279237e+00 1.778325696e+01 2.490986169e+01 2.58 3.193042730e+00 1.600053228e+01 2.280635099e+01 2.60 2.411341006e+00 1.432379575e+01 2.083551053e+01 2.62 1.715678770e+00 1.275096648e+01 1.899096833e+01 2.64 1.102342739e+00 1.127982734e+01 1.726612585e+01 2.66 5.673995725e-01 9.908008882e+00 1.565422228e+01 2.68 1.066977052e-01 8.632975023e+00 1.414842094e+01 2.70 -2.841265158e-01 7.452010812e+00 1.274191811e+01 2.72 -6.096376732e-01 6.362213068e+00 1.142807403e+01 2.74 -8.745848677e-01 5.360484573e+00 1.020056020e+01 2.76 -1.083879398e+00 4.443531732e+00 9.053513021e+00 2.78 -1.242566260e+00 3.607868846e+00 7.981681559e+00 2.80 -1.355789162e+00 2.849826831e+00 6.980543849e+00 2.82 -1.428748959e+00 2.165569863e+00 6.046370170e+00 2.84 -1.466655580e+00 1.551119994e+00 5.176207184e+00 2.86 -1.474673798e+00 1.002390376e+00 4.367768030e+00 2.88 -1.457863475e+00 5.152284583e-01 3.619240618e+00 2.90 -1.421115284e+00 8.546873276e-02 2.929052055e+00 2.92 -1.369083264e+00 -2.910065086e-01 2.295659162e+00 2.94 -1.306116023e+00 -6.181999456e-01 1.717421535e+00 2.96 -1.236188818e+00 -8.999312943e-01 1.192568476e+00 2.98 -1.162839199e+00 -1.139776017e+00 7.192125832e-01 3.00 -1.089109429e+00 -1.341021389e+00 2.953627663e-01 3.02 -1.017499407e+00 -1.506652395e+00 -8.107243838e-02 3.04 -9.499344660e-01 -1.639378496e+00 -4.122833039e-01 3.06 -8.877531197e-01 -1.741704658e+00 -7.005557685e-01 3.08 -8.317204169e-01 -1.816034660e+00 -9.482662335e-01 3.10 -7.820725722e-01 -1.864774926e+00 -1.157874113e+00 3.12 -7.385969703e-01 -1.890397027e+00 -1.331911959e+00 3.14 -7.007468676e-01 -1.895435153e+00 -1.472973020e+00 3.16 -6.677806097e-01 -1.882438658e+00 -1.583696112e+00 3.18 -6.389013602e-01 -1.853923335e+00 -1.666747774e+00 3.20 -6.133612470e-01 -1.812338827e+00 -1.724801669e+00 3.22 -5.904974534e-01 -1.760042639e+00 -1.760515366e+00 3.24 -5.697008388e-01 -1.699274193e+00 -1.776504687e+00 3.26 -5.503667056e-01 -1.632128426e+00 -1.775315910e+00 3.28 -5.318880388e-01 -1.560529604e+00 -1.759396341e+00 3.30 -5.136993235e-01 -1.486206154e+00 -1.731063868e+00 3.32 -4.953350500e-01 -1.410667548e+00 -1.692476371e+00 3.34 -4.764732291e-01 -1.335184462e+00 -1.645602113e+00 3.36 -4.569490889e-01 -1.260773734e+00 -1.592192578e+00 3.38 -4.367347588e-01 -1.188189930e+00 -1.533759626e+00 3.40 -4.158947845e-01 -1.117925637e+00 -1.471559322e+00 3.42 -3.945389187e-01 -1.050222857e+00 -1.406585317e+00 3.44 -3.727911415e-01 -9.850978458e-01 -1.339575110e+00 3.46 -3.507775703e-01 -9.223812340e-01 -1.271032579e+00 3.48 -3.286238304e-01 -8.617738494e-01 -1.201269464e+00 3.50 -3.064544954e-01 -8.029159930e-01 -1.130466326e+00 3.52 -2.843926358e-01 -7.454637974e-01 -1.058749266e+00 3.54 -2.625592934e-01 -6.891613252e-01 -9.862723278e-01 3.56 -2.410728754e-01 -6.338931002e-01 -9.132885146e-01 3.58 -2.200484619e-01 -5.797023112e-01 -8.401888785e-01 3.60 -1.995970259e-01 -5.267687037e-01 -7.674953091e-01 3.62 -1.798245626e-01 -4.753568814e-01 -6.958117151e-01 3.64 -1.608311293e-01 -4.257605892e-01 -6.257608827e-01 3.66 -1.427097968e-01 -3.782659356e-01 -5.579381215e-01 3.68 -1.255455197e-01 -3.331361261e-01 -4.928899921e-01 3.70 -1.094139349e-01 -2.906060592e-01 -4.311057985e-01 3.72 -9.438010463e-02 -2.508787462e-01 -3.730117960e-01 3.74 -8.049722644e-02 -2.141218407e-01 -3.189658628e-01 3.76 -6.780534329e-02 -1.804642479e-01 -2.692526180e-01 3.78 -5.633009659e-02 -1.499929288e-01 -2.240791618e-01 3.80 -4.608157907e-02 -1.227500468e-01 -1.835716432e-01 3.82 -3.705335961e-02 -9.873064100e-02 -1.477728999e-01 3.84 -2.922176897e-02 -7.788105162e-02 -1.166414567e-01 3.86 -2.254555272e-02 -6.009836368e-02 -9.005221572e-02 3.88 -1.696601309e-02 -4.523117521e-02 -6.779921660e-02 3.90 -1.240777130e-02 -3.308201958e-02 -4.960087586e-02 3.92 -8.780281858e-03 -2.341177171e-02 -3.510811542e-02 3.94 -5.980211466e-03 -1.594632118e-02 -2.391573053e-02 3.96 -3.894750045e-03 -1.038567892e-02 -1.557719341e-02 3.98 -2.405839529e-03 -6.415472117e-03 -9.622795841e-03 4.00 -1.395179991e-03 -3.720453234e-03 -5.580569538e-03 4.02 -7.497028880e-04 -1.999201741e-03 -2.998778025e-03 4.04 -3.670033253e-04 -9.786744715e-04 -1.468007325e-03 4.06 -1.600394097e-04 -4.267716156e-04 -6.401568313e-04 4.08 -6.031223863e-05 -1.608326227e-04 -2.412488777e-04 4.10 -1.883691600e-05 -5.023177518e-05 -7.534765935e-05 4.12 -4.593388565e-06 -1.224903614e-05 -1.837355410e-05 4.14 -8.009209002e-07 -2.135789067e-06 -3.203683598e-06 4.16 -8.722920566e-08 -2.326112151e-07 -3.489168226e-07 4.18 -4.766078137e-09 -1.270954170e-08 -1.906431255e-08 4.20 -8.931095330e-11 -2.381625421e-10 -3.572438132e-10 4.22 -2.785438836e-13 -7.427836896e-13 -1.114175534e-12 4.24 -3.026957496e-17 -8.071886657e-17 -1.210782998e-16 4.26 -1.848333228e-24 -4.928888607e-24 -7.393332911e-24 4.28 -1.072751394e-41 -2.860670384e-41 -4.291005576e-41 4.30 -2.702619897e-137 -7.206986392e-137 -1.081047959e-136 4.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00