# 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 = SeTe3 # 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 2.813448543e+04 nan nan 0.88 2.451751109e+04 nan nan 0.90 2.144242102e+04 nan nan 0.92 1.880836361e+04 nan nan 0.94 1.653615134e+04 2.787813706e+04 nan 0.96 1.456641194e+04 2.455952089e+04 2.917668424e+04 0.98 1.285449647e+04 2.169768052e+04 2.580555046e+04 1.00 1.136644906e+04 1.921505407e+04 2.287886170e+04 1.02 1.007372294e+04 1.705259617e+04 2.032526766e+04 1.04 8.948611512e+03 1.516668239e+04 1.808641119e+04 1.06 7.966257553e+03 1.352017723e+04 1.611448576e+04 1.08 7.106504908e+03 1.207897547e+04 1.437436320e+04 1.10 6.351997212e+03 1.081176752e+04 1.284008740e+04 1.12 5.687200717e+03 9.691919646e+03 1.148840783e+04 1.14 5.098883061e+03 8.699686381e+03 1.029762046e+04 1.16 4.576096683e+03 7.820435535e+03 9.248068666e+03 1.18 4.109969279e+03 7.041516065e+03 8.321801803e+03 1.20 3.693452816e+03 6.350817574e+03 7.502334019e+03 1.22 3.321088622e+03 5.736567364e+03 6.775091585e+03 1.24 2.988410046e+03 5.187530096e+03 6.127738989e+03 1.26 2.691609212e+03 4.693845954e+03 5.549827234e+03 1.28 2.427549726e+03 4.248267627e+03 5.032892327e+03 1.30 2.193587806e+03 3.846313766e+03 4.570486181e+03 1.32 1.987133078e+03 3.484978113e+03 4.157269382e+03 1.34 1.805307612e+03 3.161520417e+03 3.788165400e+03 1.36 1.644891061e+03 2.873109730e+03 3.458105771e+03 1.38 1.502517623e+03 2.616673707e+03 3.162087176e+03 1.40 1.375034935e+03 2.388824227e+03 2.895385579e+03 1.42 1.259911625e+03 2.185974867e+03 2.653747857e+03 1.44 1.155437504e+03 2.004575960e+03 2.433658636e+03 1.46 1.060508571e+03 1.841365377e+03 2.232656858e+03 1.48 9.742371734e+02 1.693545320e+03 2.049233893e+03 1.50 8.957601722e+02 1.558851687e+03 1.882272638e+03 1.52 8.242183513e+02 1.435556723e+03 1.730638796e+03 1.54 7.587995680e+02 1.322431445e+03 1.593106713e+03 1.56 6.987840921e+02 1.218629830e+03 1.468375833e+03 1.58 6.435584085e+02 1.123481473e+03 1.355087633e+03 1.60 5.926043672e+02 1.036320851e+03 1.251860831e+03 1.62 5.454837683e+02 9.564344882e+02 1.157369944e+03 1.64 5.018225360e+02 8.830831002e+02 1.070445715e+03 1.66 4.613114790e+02 8.155492940e+02 9.901435164e+02 1.68 4.237226406e+02 7.531923669e+02 9.157391720e+02 1.70 3.889007468e+02 6.954917933e+02 8.466727985e+02 1.72 3.567211366e+02 6.420587874e+02 7.825090017e+02 1.74 3.270546309e+02 5.926120941e+02 7.229178982e+02 1.76 2.997593505e+02 5.469364279e+02 6.676365476e+02 1.78 2.746833219e+02 5.048399541e+02 6.164314634e+02 1.80 2.516694740e+02 4.661227359e+02 5.690833273e+02 1.82 2.305620991e+02 4.305664796e+02 5.253756131e+02 1.84 2.112136618e+02 3.979383044e+02 4.850831973e+02 1.86 1.934899324e+02 3.679992553e+02 4.479699960e+02 1.88 1.772713193e+02 3.405141865e+02 4.137958368e+02 1.90 1.624503223e+02 3.152603308e+02 3.823274563e+02 1.92 1.489283751e+02 2.920317617e+02 3.533504337e+02 1.94 1.366150931e+02 2.706394961e+02 3.266786388e+02 1.96 1.254281044e+02 2.509113986e+02 3.021567952e+02 1.98 1.152904981e+02 2.326965045e+02 2.796534994e+02 2.00 1.061265388e+02 2.158713359e+02 2.590478516e+02 2.02 9.785862011e+01 2.003396611e+02 2.402180442e+02 2.04 9.040697667e+01 1.860220113e+02 2.230365144e+02 2.06 8.369109641e+01 1.728422235e+02 2.073687839e+02 2.08 7.763196974e+01 1.607207474e+02 1.930736679e+02 2.10 7.215497499e+01 1.495744444e+02 1.800055718e+02 2.12 6.719256972e+01 1.393182925e+02 1.680193540e+02 2.14 6.268539023e+01 1.298675923e+02 1.569771445e+02 2.16 5.858102908e+01 1.211404080e+02 1.467560604e+02 2.18 5.483150426e+01 1.130598938e+02 1.372551195e+02 2.20 5.139136633e+01 1.055561526e+02 1.283989022e+02 2.22 4.821698885e+01 9.856753929e+01 1.201357784e+02 2.24 4.526664934e+01 9.204170619e+01 1.124306991e+02 2.26 4.250159648e+01 8.593653322e+01 1.052558964e+02 2.28 3.988793751e+01 8.022020214e+01 9.858417657e+01 2.30 3.739853649e+01 7.486940850e+01 9.238647997e+01 2.32 3.501414288e+01 6.986591940e+01 8.663164638e+01 2.34 3.272316681e+01 6.519309186e+01 8.128662067e+01 2.36 3.051993849e+01 6.083395373e+01 7.631682300e+01 2.38 2.840210104e+01 5.677085300e+01 7.168672637e+01 2.40 2.636841396e+01 5.298566913e+01 6.736068044e+01 2.42 2.441778250e+01 4.946007945e+01 6.330399591e+01 2.44 2.254912941e+01 4.617580874e+01 5.948425154e+01 2.46 2.076141910e+01 4.311481221e+01 5.587269966e+01 2.48 1.905365279e+01 4.025934464e+01 5.244553438e+01 2.50 1.742485680e+01 3.759191247e+01 4.918468481e+01 2.52 1.587407082e+01 3.509518765e+01 4.607778696e+01 2.54 1.440033641e+01 3.275203948e+01 4.311717422e+01 2.56 1.300268558e+01 3.054582027e+01 4.029814432e+01 2.58 1.168012968e+01 2.846089314e+01 3.761720400e+01 2.60 1.043164840e+01 2.648325828e+01 3.507098493e+01 2.62 9.256178943e+00 2.460113238e+01 3.265591183e+01 2.64 8.152605508e+00 2.280535878e+01 3.036818780e+01 2.66 7.119748983e+00 2.108951667e+01 2.820380716e+01 2.68 6.156356987e+00 1.944963521e+01 2.615856625e+01 2.70 5.261094294e+00 1.788354032e+01 2.422808202e+01 2.72 4.432533747e+00 1.639003812e+01 2.240781962e+01 2.74 3.669147728e+00 1.496824583e+01 2.069312827e+01 2.76 2.969300325e+00 1.361726694e+01 1.907928350e+01 2.78 2.331240318e+00 1.233613205e+01 1.756153217e+01 2.80 1.753095137e+00 1.112380814e+01 1.613513499e+01 2.82 1.232865956e+00 9.979195898e+00 1.479540013e+01 2.84 7.684241143e-01 8.901121206e+00 1.353770205e+01 2.86 3.575090578e-01 7.888326666e+00 1.235748308e+01 2.88 -2.271983706e-03 6.939463827e+00 1.125024253e+01 2.90 -3.134423557e-01 6.053086164e+00 1.021152718e+01 2.92 -5.786521508e-01 5.227643273e+00 9.236944794e+00 2.94 -8.006719634e-01 4.461476210e+00 8.322216876e+00 2.96 -9.823840080e-01 3.752814470e+00 7.463269786e+00 2.98 -1.126770401e+00 3.099774830e+00 6.656342205e+00 3.00 -1.236898439e+00 2.500362480e+00 5.898084645e+00 3.02 -1.315902744e+00 1.952474766e+00 5.185634908e+00 3.04 -1.366964225e+00 1.453908078e+00 4.516657152e+00 3.06 -1.393285857e+00 1.002368096e+00 3.889330898e+00 3.08 -1.398065404e+00 5.954840497e-01 3.302282032e+00 3.10 -1.384465312e+00 2.308271185e-01 2.754461650e+00 3.12 -1.355580135e+00 -9.406678873e-02 2.244997138e+00 3.14 -1.314402006e+00 -3.816700272e-01 1.773055222e+00 3.16 -1.263784834e+00 -6.344325405e-01 1.337754353e+00 3.18 -1.206408048e+00 -8.547487347e-01 9.381364404e-01 3.20 -1.144740922e+00 -1.044923983e+00 5.731734466e-01 3.22 -1.081008641e+00 -1.207143912e+00 2.417771055e-01 3.24 -1.017161470e+00 -1.343450703e+00 -5.719837191e-02 3.26 -9.548485754e-01 -1.455731417e+00 -3.249561843e-01 3.28 -8.953982259e-01 -1.545723158e+00 -5.627564770e-01 3.30 -8.398063517e-01 -1.615037868e+00 -7.719150606e-01 3.32 -7.887356499e-01 -1.665204913e+00 -9.538012245e-01 3.34 -7.425275465e-01 -1.697722651e+00 -1.109834551e+00 3.36 -7.012291330e-01 -1.714103389e+00 -1.241480671e+00 3.38 -6.646362999e-01 -1.715895305e+00 -1.350245886e+00 3.40 -6.323521662e-01 -1.704675164e+00 -1.437670605e+00 3.42 -6.038561504e-01 -1.682022866e+00 -1.505321545e+00 3.44 -5.785739815e-01 -1.649496067e+00 -1.554782697e+00 3.46 -5.559346774e-01 -1.608612090e+00 -1.587645051e+00 3.48 -5.354014097e-01 -1.560833221e+00 -1.605495123e+00 3.50 -5.164737322e-01 -1.507552232e+00 -1.609902370e+00 3.52 -4.986765215e-01 -1.450077764e+00 -1.602405621e+00 3.54 -4.815605538e-01 -1.389619913e+00 -1.584498690e+00 3.56 -4.647254419e-01 -1.327276420e+00 -1.557615453e+00 3.58 -4.478518225e-01 -1.264020004e+00 -1.523114668e+00 3.60 -4.307240716e-01 -1.200687419e+00 -1.482265009e+00 3.62 -4.132334441e-01 -1.137970965e+00 -1.436230801e+00 3.64 -3.953605104e-01 -1.076413281e+00 -1.386059162e+00 3.66 -3.771445174e-01 -1.016406350e+00 -1.332669362e+00 3.68 -3.586531478e-01 -9.581957134e-01 -1.276845431e+00 3.70 -3.399633483e-01 -9.018908649e-01 -1.219233221e+00 3.72 -3.211539199e-01 -8.474825929e-01 -1.160343254e+00 3.74 -3.023038947e-01 -7.948675608e-01 -1.100560730e+00 3.76 -2.834922073e-01 -7.438795745e-01 -1.040163767e+00 3.78 -2.647974478e-01 -6.943257112e-01 -9.793502264e-01 3.80 -2.462975743e-01 -6.460239049e-01 -9.182720945e-01 3.82 -2.280695807e-01 -5.988370590e-01 -8.570742305e-01 3.84 -2.101891162e-01 -5.526979760e-01 -7.959317237e-01 3.86 -1.927300549e-01 -5.076202023e-01 -7.350779743e-01 3.88 -1.757640135e-01 -4.636928068e-01 -6.748156599e-01 3.90 -1.593598140e-01 -4.210616183e-01 -6.155068088e-01 3.92 -1.435828933e-01 -3.799037466e-01 -5.575462930e-01 3.94 -1.284946587e-01 -3.404039400e-01 -5.013309048e-01 3.96 -1.141517920e-01 -3.027388619e-01 -4.472363846e-01 3.98 -1.006055060e-01 -2.670695617e-01 -3.956057174e-01 4.00 -8.790076130e-02 -2.335381545e-01 -3.467437442e-01 4.02 -7.607545313e-02 -2.022654962e-01 -3.009134313e-01 4.04 -6.515958303e-02 -1.733489594e-01 -2.583324829e-01 4.06 -5.517443582e-02 -1.468602741e-01 -2.191702478e-01 4.08 -4.613178812e-02 -1.228435009e-01 -1.835450229e-01 4.10 -3.803318296e-02 -1.013132254e-01 -1.515218802e-01 4.12 -3.086931334e-02 -8.225308580e-02 -1.231111609e-01 4.14 -2.461956724e-02 -6.561476425e-02 -9.826780926e-02 4.16 -1.925179647e-02 -5.131760050e-02 -7.689174161e-02 4.18 -1.472238019e-02 -3.924900536e-02 -5.882947304e-02 4.20 -1.097666028e-02 -2.926586754e-02 -4.387724187e-02 4.22 -7.949826305e-03 -2.119714933e-02 -3.178587563e-02 4.24 -5.568319708e-03 -1.484784575e-02 -2.226761555e-02 4.26 -3.751804775e-03 -1.000442581e-02 -1.500504264e-02 4.28 -2.415713912e-03 -6.441770378e-03 -9.662105342e-03 4.30 -1.474310973e-03 -3.931455481e-03 -5.897016381e-03 4.32 -8.441283331e-04 -2.250998364e-03 -3.376454132e-03 4.34 -4.475250910e-04 -1.193397965e-03 -1.790087554e-03 4.36 -2.160012144e-04 -5.760028450e-04 -8.640026444e-04 4.38 -9.281710387e-05 -2.475122255e-04 -3.712681261e-04 4.40 -3.445811386e-05 -9.188829890e-05 -1.378324288e-04 4.42 -1.060433438e-05 -2.827822473e-05 -4.241733595e-05 4.44 -2.551263101e-06 -6.803368261e-06 -1.020505235e-05 4.46 -4.403737808e-07 -1.174330082e-06 -1.761495123e-06 4.48 -4.783788605e-08 -1.275676961e-07 -1.913515442e-07 4.50 -2.649752565e-09 -7.066006839e-09 -1.059901026e-08 4.52 -5.217142943e-11 -1.391238118e-10 -2.086857177e-10 4.54 -1.860005514e-13 -4.960014705e-13 -7.440022058e-13 4.56 -2.890825636e-17 -7.708868364e-17 -1.156330255e-16 4.58 -5.273595877e-24 -1.406292234e-23 -2.109438351e-23 4.60 -3.617002235e-39 -9.645339294e-39 -1.446800894e-38 4.62 -7.033445482e-105 -1.875585462e-104 -2.813378193e-104 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 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