# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--LAMMPS--ipr1 # composition = HW # 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 2023-09-27 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan 1.388938923e+03 1.388938923e+03 nan nan 0.72 nan nan nan nan 1.221830425e+03 1.221830425e+03 nan nan 0.74 nan nan nan nan 1.075694887e+03 1.075694887e+03 nan nan 0.76 nan nan nan nan 9.476258725e+02 9.476258725e+02 nan nan 0.78 nan nan nan nan 8.348844521e+02 8.348844521e+02 nan nan 0.80 1.443526975e+03 1.443526975e+03 nan nan 7.353716145e+02 7.353716145e+02 nan nan 0.82 1.291522624e+03 1.291522624e+03 nan nan 6.472253614e+02 6.472253614e+02 nan nan 0.84 1.156570159e+03 1.156570159e+03 nan nan 5.688853298e+02 5.688853298e+02 nan nan 0.86 1.036516090e+03 1.036516090e+03 nan nan 4.992190049e+02 4.992190049e+02 nan nan 0.88 9.289681802e+02 9.289681802e+02 nan nan 4.372965317e+02 4.372965317e+02 nan nan 0.90 8.321311921e+02 8.321311921e+02 1.292208194e+03 1.292208194e+03 3.821756153e+02 3.821756153e+02 1.460081269e+03 1.460081269e+03 0.92 7.449868982e+02 7.449868982e+02 1.167359308e+03 1.167359308e+03 3.330168241e+02 3.330168241e+02 1.323074530e+03 1.323074530e+03 0.94 6.665196541e+02 6.665196541e+02 1.055248125e+03 1.055248125e+03 2.892087493e+02 2.892087493e+02 1.199984612e+03 1.199984612e+03 0.96 5.958369353e+02 5.958369353e+02 9.546049404e+02 9.546049404e+02 2.502969984e+02 2.502969984e+02 1.089159068e+03 1.089159068e+03 0.98 5.322162719e+02 5.322162719e+02 8.643845116e+02 8.643845116e+02 2.158904934e+02 2.158904934e+02 9.893014811e+02 9.893014811e+02 1.00 4.750560944e+02 4.750560944e+02 7.834764837e+02 7.834764837e+02 1.855164850e+02 1.855164850e+02 8.992494294e+02 8.992494294e+02 1.02 4.236839704e+02 4.236839704e+02 7.108077565e+02 7.108077565e+02 1.587685500e+02 1.587685500e+02 8.178644012e+02 8.178644012e+02 1.04 3.774096610e+02 3.774096610e+02 6.452951318e+02 6.452951318e+02 1.359258738e+02 1.359258738e+02 7.440705438e+02 7.440705438e+02 1.06 3.356810780e+02 3.356810780e+02 5.858092308e+02 5.858092308e+02 1.163873060e+02 1.163873060e+02 6.770043346e+02 6.770043346e+02 1.08 2.980259926e+02 2.980259926e+02 5.314126624e+02 5.314126624e+02 9.945649809e+01 9.945649809e+01 6.159959800e+02 6.159959800e+02 1.10 2.639993118e+02 2.639993118e+02 4.816270336e+02 4.816270336e+02 8.476918919e+01 8.476918919e+01 5.604174242e+02 5.604174242e+02 1.12 2.332239855e+02 2.332239855e+02 4.361228536e+02 4.361228536e+02 7.210969932e+01 7.210969932e+01 5.096850278e+02 5.096850278e+02 1.14 2.052967960e+02 2.052967960e+02 3.943702068e+02 3.943702068e+02 6.117357471e+01 6.117357471e+01 4.633214953e+02 4.633214953e+02 1.16 1.799322387e+02 1.799322387e+02 3.559382186e+02 3.559382186e+02 5.172210050e+01 5.172210050e+01 4.209497110e+02 4.209497110e+02 1.18 1.570614943e+02 1.570614943e+02 3.205380075e+02 3.205380075e+02 4.357487113e+01 4.357487113e+01 3.822048003e+02 3.822048003e+02 1.20 1.371173071e+02 1.371173071e+02 2.879623708e+02 2.879623708e+02 3.657617910e+01 3.657617910e+01 3.466976524e+02 3.466976524e+02 1.22 1.197291264e+02 1.197291264e+02 2.580585804e+02 2.580585804e+02 3.057621013e+01 3.057621013e+01 3.140825358e+02 3.140825358e+02 1.24 1.044545240e+02 1.044545240e+02 2.306239822e+02 2.306239822e+02 2.543756576e+01 2.543756576e+01 2.840200365e+02 2.840200365e+02 1.26 9.098303244e+01 9.098303244e+01 2.054533609e+02 2.054533609e+02 2.103987299e+01 2.103987299e+01 2.561978305e+02 2.561978305e+02 1.28 7.912483954e+01 7.912483954e+01 1.823666271e+02 1.823666271e+02 1.728002236e+01 1.728002236e+01 2.303783631e+02 2.303783631e+02 1.30 6.869061350e+01 6.869061350e+01 1.613611859e+02 1.613611859e+02 1.406804095e+01 1.406804095e+01 2.063849314e+02 2.063849314e+02 1.32 5.950475648e+01 5.950475648e+01 1.427899781e+02 1.427899781e+02 1.131179170e+01 1.131179170e+01 1.840903370e+02 1.840903370e+02 1.34 5.142597816e+01 5.142597816e+01 1.263615513e+02 1.263615513e+02 8.928710910e+00 8.928710910e+00 1.637138618e+02 1.637138618e+02 1.36 4.433470102e+01 4.433470102e+01 1.117599325e+02 1.117599325e+02 6.853164588e+00 6.853164588e+00 1.455030854e+02 1.455030854e+02 1.38 3.811959824e+01 3.811959824e+01 9.872395051e+01 9.872395051e+01 5.033745841e+00 5.033745841e+00 1.292341435e+02 1.292341435e+02 1.40 3.267338633e+01 3.267338633e+01 8.709213760e+01 8.709213760e+01 3.443629447e+00 3.443629447e+00 1.147010573e+02 1.147010573e+02 1.42 2.789487293e+01 2.789487293e+01 7.675058111e+01 7.675058111e+01 2.072770089e+00 2.072770089e+00 1.017316211e+02 1.017316211e+02 1.44 2.370346146e+01 2.370346146e+01 6.759782696e+01 6.759782696e+01 9.184910527e-01 9.184910527e-01 9.016224863e+01 9.016224863e+01 1.46 2.003607323e+01 2.003607323e+01 5.949435797e+01 5.949435797e+01 -4.289697229e-02 -4.289697229e-02 7.984291239e+01 7.984291239e+01 1.48 1.683980560e+01 1.683980560e+01 5.229747728e+01 5.229747728e+01 -8.397478832e-01 -8.397478832e-01 7.063268731e+01 7.063268731e+01 1.50 1.404581732e+01 1.404581732e+01 4.587590339e+01 4.587590339e+01 -1.498770284e+00 -1.498770284e+00 6.240096515e+01 6.240096515e+01 1.52 1.158392546e+01 1.158392546e+01 4.011241904e+01 4.011241904e+01 -2.045591688e+00 -2.045591688e+00 5.504150716e+01 5.504150716e+01 1.54 9.393289018e+00 9.393289018e+00 3.491403856e+01 3.491403856e+01 -2.508177703e+00 -2.508177703e+00 4.846115667e+01 4.846115667e+01 1.56 7.429059486e+00 7.429059486e+00 3.021535177e+01 3.021535177e+01 -2.911408744e+00 -2.911408744e+00 4.258926286e+01 4.258926286e+01 1.58 5.658174169e+00 5.658174169e+00 2.596720393e+01 2.596720393e+01 -3.273564549e+00 -3.273564549e+00 3.737239616e+01 3.737239616e+01 1.60 4.059688654e+00 4.059688654e+00 2.213256461e+01 2.213256461e+01 -3.604749375e+00 -3.604749375e+00 3.274891431e+01 3.274891431e+01 1.62 2.630138647e+00 2.630138647e+00 1.869393672e+01 1.869393672e+01 -3.902452958e+00 -3.902452958e+00 2.865558533e+01 2.865558533e+01 1.64 1.370114652e+00 1.370114652e+00 1.564540594e+01 1.564540594e+01 -4.157453478e+00 -4.157453478e+00 2.503224294e+01 2.503224294e+01 1.66 2.649867815e-01 2.649867815e-01 1.296558877e+01 1.296558877e+01 -4.367639211e+00 -4.367639211e+00 2.181747510e+01 2.181747510e+01 1.68 -7.001276766e-01 -7.001276766e-01 1.062630912e+01 1.062630912e+01 -4.534470166e+00 -4.534470166e+00 1.895184876e+01 1.895184876e+01 1.70 -1.537881888e+00 -1.537881888e+00 8.596043601e+00 8.596043601e+00 -4.660923223e+00 -4.660923223e+00 1.638280110e+01 1.638280110e+01 1.72 -2.258938838e+00 -2.258938838e+00 6.843979326e+00 6.843979326e+00 -4.747615838e+00 -4.747615838e+00 1.406636396e+01 1.406636396e+01 1.74 -2.872419284e+00 -2.872419284e+00 5.337190471e+00 5.337190471e+00 -4.796213485e+00 -4.796213485e+00 1.196728853e+01 1.196728853e+01 1.76 -3.389296844e+00 -3.389296844e+00 4.042129635e+00 4.042129635e+00 -4.812615792e+00 -4.812615792e+00 1.005823514e+01 1.005823514e+01 1.78 -3.823445795e+00 -3.823445795e+00 2.924759213e+00 2.924759213e+00 -4.806083146e+00 -4.806083146e+00 8.322324482e+00 8.322324482e+00 1.80 -4.189714460e+00 -4.189714460e+00 1.951907267e+00 1.951907267e+00 -4.787205166e+00 -4.787205166e+00 6.751656078e+00 6.751656078e+00 1.82 -4.501701702e+00 -4.501701702e+00 1.093317599e+00 1.093317599e+00 -4.766137146e+00 -4.766137146e+00 5.341126855e+00 5.341126855e+00 1.84 -4.764837870e+00 -4.764837870e+00 3.230468206e-01 3.230468206e-01 -4.750966075e+00 -4.750966075e+00 4.086738941e+00 4.086738941e+00 1.86 -4.977569368e+00 -4.977569368e+00 -3.780390197e-01 -3.780390197e-01 -4.746057036e+00 -4.746057036e+00 2.981691787e+00 2.981691787e+00 1.88 -5.139699637e+00 -5.139699637e+00 -1.019536035e+00 -1.019536035e+00 -4.750329252e+00 -4.750329252e+00 2.016855052e+00 2.016855052e+00 1.90 -5.252778593e+00 -5.252778593e+00 -1.600059862e+00 -1.600059862e+00 -4.755566782e+00 -4.755566782e+00 1.179521563e+00 1.179521563e+00 1.92 -5.320139391e+00 -5.320139391e+00 -2.112660932e+00 -2.112660932e+00 -4.751236053e+00 -4.751236053e+00 4.580390212e-01 4.580390212e-01 1.94 -5.347270633e+00 -5.347270633e+00 -2.557058464e+00 -2.557058464e+00 -4.734040496e+00 -4.734040496e+00 -1.600210600e-01 -1.600210600e-01 1.96 -5.340849660e+00 -5.340849660e+00 -2.940506401e+00 -2.940506401e+00 -4.704603826e+00 -4.704603826e+00 -6.868934039e-01 -6.868934039e-01 1.98 -5.306135219e+00 -5.306135219e+00 -3.272870195e+00 -3.272870195e+00 -4.662890093e+00 -4.662890093e+00 -1.135050362e+00 -1.135050362e+00 2.00 -5.248435426e+00 -5.248435426e+00 -3.562096920e+00 -3.562096920e+00 -4.594016421e+00 -4.594016421e+00 -1.518452216e+00 -1.518452216e+00 2.02 -5.175218900e+00 -5.175218900e+00 -3.814279710e+00 -3.814279710e+00 -4.493977395e+00 -4.493977395e+00 -1.850463218e+00 -1.850463218e+00 2.04 -5.095186171e+00 -5.095186171e+00 -4.033770943e+00 -4.033770943e+00 -4.373084237e+00 -4.373084237e+00 -2.142444681e+00 -2.142444681e+00 2.06 -5.017225630e+00 -5.017225630e+00 -4.223434800e+00 -4.223434800e+00 -4.245354141e+00 -4.245354141e+00 -2.403036805e+00 -2.403036805e+00 2.08 -4.949355146e+00 -4.949355146e+00 -4.385980712e+00 -4.385980712e+00 -4.122360536e+00 -4.122360536e+00 -2.638071509e+00 -2.638071509e+00 2.10 -4.897638055e+00 -4.897638055e+00 -4.524809448e+00 -4.524809448e+00 -4.009946914e+00 -4.009946914e+00 -2.850528738e+00 -2.850528738e+00 2.12 -4.865033059e+00 -4.865033059e+00 -4.642810406e+00 -4.642810406e+00 -3.906067649e+00 -3.906067649e+00 -3.040692912e+00 -3.040692912e+00 2.14 -4.850341800e+00 -4.850341800e+00 -4.739555360e+00 -4.739555360e+00 -3.802022162e+00 -3.802022162e+00 -3.211361261e+00 -3.211361261e+00 2.16 -4.847144748e+00 -4.847144748e+00 -4.811565761e+00 -4.811565761e+00 -3.695985401e+00 -3.695985401e+00 -3.367195642e+00 -3.367195642e+00 2.18 -4.843416402e+00 -4.843416402e+00 -4.856809328e+00 -4.856809328e+00 -3.588825505e+00 -3.588825505e+00 -3.511444208e+00 -3.511444208e+00 2.20 -4.827513850e+00 -4.827513850e+00 -4.874874745e+00 -4.874874745e+00 -3.480676184e+00 -3.480676184e+00 -3.645845172e+00 -3.645845172e+00 2.22 -4.784029075e+00 -4.784029075e+00 -4.866825806e+00 -4.866825806e+00 -3.371383641e+00 -3.371383641e+00 -3.770579947e+00 -3.770579947e+00 2.24 -4.707996366e+00 -4.707996366e+00 -4.834947385e+00 -4.834947385e+00 -3.260796326e+00 -3.260796326e+00 -3.884658877e+00 -3.884658877e+00 2.26 -4.606350837e+00 -4.606350837e+00 -4.781981963e+00 -4.781981963e+00 -3.148945980e+00 -3.148945980e+00 -3.986765139e+00 -3.986765139e+00 2.28 -4.490181491e+00 -4.490181491e+00 -4.711168370e+00 -4.711168370e+00 -3.036134633e+00 -3.036134633e+00 -4.076778334e+00 -4.076778334e+00 2.30 -4.370234592e+00 -4.370234592e+00 -4.626277616e+00 -4.626277616e+00 -2.922958698e+00 -2.922958698e+00 -4.153741252e+00 -4.153741252e+00 2.32 -4.254046779e+00 -4.254046779e+00 -4.531084635e+00 -4.531084635e+00 -2.810283598e+00 -2.810283598e+00 -4.215338780e+00 -4.215338780e+00 2.34 -4.144244394e+00 -4.144244394e+00 -4.420414370e+00 -4.420414370e+00 -2.699182937e+00 -2.699182937e+00 -4.259519599e+00 -4.259519599e+00 2.36 -4.037710470e+00 -4.037710470e+00 -4.288936513e+00 -4.288936513e+00 -2.590853749e+00 -2.590853749e+00 -4.277436575e+00 -4.277436575e+00 2.38 -3.928032335e+00 -3.928032335e+00 -4.143778382e+00 -4.143778382e+00 -2.486513519e+00 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