# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = NaRb # 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 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 nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 9.620202910e+02 9.620202910e+02 nan nan 1.02 nan nan nan nan 8.937838553e+02 8.937838553e+02 nan nan 1.04 nan nan nan nan 8.311152719e+02 8.311152719e+02 nan nan 1.06 nan nan nan nan 7.734858731e+02 7.734858731e+02 nan nan 1.08 nan nan nan nan 7.204276013e+02 7.204276013e+02 nan nan 1.10 nan nan nan nan 6.715175454e+02 6.715175454e+02 nan nan 1.12 nan nan nan nan 6.263806019e+02 6.263806019e+02 nan nan 1.14 9.875307713e+02 9.875307713e+02 nan nan 5.846834122e+02 5.846834122e+02 nan nan 1.16 9.247578483e+02 9.247578483e+02 nan nan 5.461247397e+02 5.461247397e+02 nan nan 1.18 8.665130979e+02 8.665130979e+02 nan nan 5.104338648e+02 5.104338648e+02 nan nan 1.20 8.124203068e+02 8.124203068e+02 nan nan 4.773708913e+02 4.773708913e+02 nan nan 1.22 7.621386191e+02 7.621386191e+02 nan nan 4.467129495e+02 4.467129495e+02 nan nan 1.24 7.153609755e+02 7.153609755e+02 nan nan 4.182640544e+02 4.182640544e+02 nan nan 1.26 6.718046721e+02 6.718046721e+02 nan 9.363637435e+02 3.918396864e+02 3.918396864e+02 nan nan 1.28 6.312102797e+02 6.312102797e+02 nan 8.817632198e+02 3.672783309e+02 3.672783309e+02 9.452809898e+02 nan 1.30 5.933429543e+02 5.933429543e+02 8.307525049e+02 8.307525049e+02 3.444313390e+02 3.444313390e+02 8.911936693e+02 8.911936693e+02 1.32 5.579961857e+02 5.579961857e+02 7.830534339e+02 7.830534339e+02 3.231606657e+02 3.231606657e+02 8.406074106e+02 8.406074106e+02 1.34 5.249735510e+02 5.249735510e+02 7.384161783e+02 7.384161783e+02 3.033429453e+02 3.033429453e+02 7.932591581e+02 7.932591581e+02 1.36 4.940999253e+02 4.940999253e+02 6.966147558e+02 6.966147558e+02 2.848670729e+02 2.848670729e+02 7.489098918e+02 7.489098918e+02 1.38 4.652165206e+02 4.652165206e+02 6.574393392e+02 6.574393392e+02 2.676295846e+02 2.676295846e+02 7.073399346e+02 7.073399346e+02 1.40 4.381751691e+02 4.381751691e+02 6.206982210e+02 6.206982210e+02 2.515357785e+02 2.515357785e+02 6.683467718e+02 6.683467718e+02 1.42 4.128453417e+02 4.128453417e+02 5.862227565e+02 5.862227565e+02 2.365016122e+02 2.365016122e+02 6.317467181e+02 6.317467181e+02 1.44 3.891046131e+02 3.891046131e+02 5.538531306e+02 5.538531306e+02 2.224482380e+02 2.224482380e+02 5.973712914e+02 5.973712914e+02 1.46 3.668403765e+02 3.668403765e+02 5.234436775e+02 5.234436775e+02 2.093048455e+02 2.093048455e+02 5.650634275e+02 5.650634275e+02 1.48 3.459534835e+02 3.459534835e+02 4.948590898e+02 4.948590898e+02 1.970054201e+02 1.970054201e+02 5.346802285e+02 5.346802285e+02 1.50 3.263497777e+02 3.263497777e+02 4.679776667e+02 4.679776667e+02 1.854902510e+02 1.854902510e+02 5.060899526e+02 5.060899526e+02 1.52 3.079405587e+02 3.079405587e+02 4.426848107e+02 4.426848107e+02 1.747037438e+02 1.747037438e+02 4.791708764e+02 4.791708764e+02 1.54 2.906483229e+02 2.906483229e+02 4.188772166e+02 4.188772166e+02 1.645973656e+02 1.645973656e+02 4.538102115e+02 4.538102115e+02 1.56 2.743999769e+02 2.743999769e+02 3.964548650e+02 3.964548650e+02 1.551235701e+02 1.551235701e+02 4.299067808e+02 4.299067808e+02 1.58 2.591257170e+02 2.591257170e+02 3.753286030e+02 3.753286030e+02 1.462388086e+02 1.462388086e+02 4.073655772e+02 4.073655772e+02 1.60 2.447608699e+02 2.447608699e+02 3.554176836e+02 3.554176836e+02 1.379044415e+02 1.379044415e+02 3.860994639e+02 3.860994640e+02 1.62 2.312469373e+02 2.312469373e+02 3.366434907e+02 3.366434907e+02 1.300830738e+02 1.300830738e+02 3.660271898e+02 3.660271898e+02 1.64 2.185278581e+02 2.185278581e+02 3.189330430e+02 3.189330430e+02 1.227399172e+02 1.227399172e+02 3.470745860e+02 3.470745860e+02 1.66 2.065513086e+02 2.065513086e+02 3.022187483e+02 3.022187483e+02 1.158428215e+02 1.158428215e+02 3.291715785e+02 3.291715785e+02 1.68 1.952686416e+02 1.952686416e+02 2.864365964e+02 2.864365964e+02 1.093612248e+02 1.093612248e+02 3.122549895e+02 3.122549895e+02 1.70 1.846352425e+02 1.846352425e+02 2.715277478e+02 2.715277478e+02 1.032670873e+02 1.032670873e+02 2.962645062e+02 2.962645062e+02 1.72 1.746109112e+02 1.746109112e+02 2.574392753e+02 2.574392753e+02 9.753492207e+01 9.753492207e+01 2.811438496e+02 2.811438496e+02 1.74 1.651554106e+02 1.651554106e+02 2.441216153e+02 2.441216153e+02 9.214173884e+01 9.214173884e+01 2.668401988e+02 2.668401988e+02 1.76 1.562341238e+02 1.562341238e+02 2.315273066e+02 2.315273066e+02 8.706503533e+01 8.706503533e+01 2.533063153e+02 2.533063153e+02 1.78 1.478142349e+02 1.478142349e+02 2.196116138e+02 2.196116138e+02 8.228379348e+01 8.228379348e+01 2.404965591e+02 2.404965591e+02 1.80 1.398646051e+02 1.398646051e+02 2.083347490e+02 2.083347490e+02 7.777908194e+01 7.777908194e+01 2.283682936e+02 2.283682936e+02 1.82 1.323563617e+02 1.323563617e+02 1.976590235e+02 1.976590235e+02 7.353347829e+01 7.353347829e+01 2.168815473e+02 2.168815473e+02 1.84 1.252626067e+02 1.252626067e+02 1.875480961e+02 1.875480961e+02 6.953002069e+01 6.953002069e+01 2.059984408e+02 2.059984408e+02 1.86 1.185583911e+02 1.185583911e+02 1.779706015e+02 1.779706015e+02 6.575428288e+01 6.575428288e+01 1.956841567e+02 1.956841567e+02 1.88 1.122203922e+02 1.122203922e+02 1.688956028e+02 1.688956028e+02 6.219228799e+01 6.219228799e+01 1.859075677e+02 1.859075677e+02 1.90 1.062269894e+02 1.062269894e+02 1.602950425e+02 1.602950425e+02 5.883092897e+01 5.883092897e+01 1.766379204e+02 1.766379204e+02 1.92 1.005574528e+02 1.005574528e+02 1.521421973e+02 1.521421973e+02 5.565804076e+01 5.565804076e+01 1.678466444e+02 1.678466444e+02 1.94 9.519294289e+01 9.519294289e+01 1.444121773e+02 1.444121773e+02 5.266231123e+01 5.266231123e+01 1.595074580e+02 1.595074580e+02 1.96 9.011629299e+01 9.011629299e+01 1.370820969e+02 1.370820969e+02 4.983320198e+01 4.983320198e+01 1.515950982e+02 1.515950982e+02 1.98 8.531022538e+01 8.531022538e+01 1.301300627e+02 1.301300627e+02 4.716085487e+01 4.716085487e+01 1.440857059e+02 1.440857059e+02 2.00 8.076051574e+01 8.076051574e+01 1.235354115e+02 1.235354115e+02 4.463591057e+01 4.463591057e+01 1.369570735e+02 1.369570735e+02 2.02 7.645264518e+01 7.645264518e+01 1.172785564e+02 1.172785564e+02 4.224953160e+01 4.224953160e+01 1.301886556e+02 1.301886556e+02 2.04 7.237313016e+01 7.237313016e+01 1.113404143e+02 1.113404143e+02 3.999333942e+01 3.999333942e+01 1.237610292e+02 1.237610292e+02 2.06 6.850906549e+01 6.850906549e+01 1.057062699e+02 1.057062699e+02 3.786097075e+01 3.786097075e+01 1.176555127e+02 1.176555127e+02 2.08 6.484912118e+01 6.484912118e+01 1.003597003e+02 1.003597003e+02 3.584508719e+01 3.584508719e+01 1.118540074e+02 1.118540074e+02 2.10 6.138173957e+01 6.138173957e+01 9.528523657e+01 9.528523657e+01 3.393880834e+01 3.393880834e+01 1.063412108e+02 1.063412108e+02 2.12 5.809774601e+01 5.809774601e+01 9.046808577e+01 9.046808577e+01 3.213567088e+01 3.213567088e+01 1.011018424e+02 1.011018424e+02 2.14 5.498739829e+01 5.498739829e+01 8.589430464e+01 8.589430464e+01 3.042959582e+01 3.042959582e+01 9.612136891e+01 9.612136891e+01 2.16 5.204173826e+01 5.204173826e+01 8.155138386e+01 8.155138386e+01 2.881486313e+01 2.881486313e+01 9.138585536e+01 9.138585536e+01 2.18 4.925217750e+01 4.925217750e+01 7.742689198e+01 7.742689198e+01 2.728609253e+01 2.728609253e+01 8.688248230e+01 8.688248230e+01 2.20 4.661061066e+01 4.661061066e+01 7.350907697e+01 7.350907697e+01 2.583822909e+01 2.583822909e+01 8.259927153e+01 8.259927153e+01 2.22 4.410936529e+01 4.410936529e+01 6.978683224e+01 6.978683224e+01 2.446653183e+01 2.446653183e+01 7.852470446e+01 7.852470446e+01 2.24 4.174115904e+01 4.174115904e+01 6.624966877e+01 6.624966877e+01 2.316656405e+01 2.316656405e+01 7.464739945e+01 7.464739945e+01 2.26 3.949906363e+01 3.949906363e+01 6.288748790e+01 6.288748790e+01 2.193398033e+01 2.193398033e+01 7.095800129e+01 7.095800129e+01 2.28 3.737647463e+01 3.737647463e+01 5.969121906e+01 5.969121906e+01 2.076517565e+01 2.076517565e+01 6.744701583e+01 6.744701583e+01 2.30 3.536678442e+01 3.536678442e+01 5.665163606e+01 5.665163606e+01 1.965618797e+01 1.965618797e+01 6.410549154e+01 6.410549154e+01 2.32 3.346333132e+01 3.346333132e+01 5.376006467e+01 5.376006467e+01 1.860363788e+01 1.860363788e+01 6.092475549e+01 6.092475549e+01 2.34 3.166136793e+01 3.166136793e+01 5.101011238e+01 5.101011238e+01 1.760514076e+01 1.760514076e+01 5.789709565e+01 5.789709565e+01 2.36 2.995573776e+01 2.995573776e+01 4.839438925e+01 4.839438925e+01 1.665775223e+01 1.665775223e+01 5.501488089e+01 5.501488089e+01 2.38 2.834103386e+01 2.834103386e+01 4.590599950e+01 4.590599950e+01 1.575875881e+01 1.575875881e+01 5.227085722e+01 5.227085722e+01 2.40 2.681211433e+01 2.681211433e+01 4.353850722e+01 4.353850722e+01 1.490565442e+01 1.490565442e+01 4.965829820e+01 4.965829820e+01 2.42 2.536409035e+01 2.536409035e+01 4.128590200e+01 4.128590200e+01 1.409611743e+01 1.409611743e+01 4.717069647e+01 4.717069647e+01 2.44 2.399231708e+01 2.399231708e+01 3.914256487e+01 3.914256487e+01 1.332798908e+01 1.332798908e+01 4.480220498e+01 4.480220498e+01 2.46 2.269238744e+01 2.269238744e+01 3.710323503e+01 3.710323503e+01 1.259925337e+01 1.259925337e+01 4.254706459e+01 4.254706459e+01 2.48 2.146012770e+01 2.146012770e+01 3.516297762e+01 3.516297762e+01 1.190801907e+01 1.190801907e+01 4.039977536e+01 4.039977536e+01 2.50 2.029159456e+01 2.029159456e+01 3.331715311e+01 3.331715311e+01 1.125250364e+01 1.125250364e+01 3.835510313e+01 3.835510313e+01 2.52 1.918307273e+01 1.918307273e+01 3.156106704e+01 3.156106704e+01 1.063101945e+01 1.063101945e+01 3.640804911e+01 3.640804911e+01 2.54 1.813107260e+01 1.813107260e+01 2.989096874e+01 2.989096874e+01 1.004196203e+01 1.004196203e+01 3.455344702e+01 3.455344702e+01 2.56 1.713232718e+01 1.713232718e+01 2.830296335e+01 2.830296335e+01 9.483800360e+00 9.483800360e+00 3.278748649e+01 3.278748649e+01 2.58 1.618378797e+01 1.618378797e+01 2.679330452e+01 2.679330452e+01 8.955068954e+00 8.955068954e+00 3.110599039e+01 3.110599039e+01 2.60 1.528250506e+01 1.528250506e+01 2.535819525e+01 2.535819525e+01 8.454132899e+00 8.454132899e+00 2.950489504e+01 2.950489504e+01 2.62 1.442590937e+01 1.442590937e+01 2.399434882e+01 2.399434882e+01 7.979761910e+00 7.979761910e+00 2.798026289e+01 2.798026289e+01 2.64 1.361163357e+01 1.361163357e+01 2.269872355e+01 2.269872355e+01 7.530876839e+00 7.530876839e+00 2.652838959e+01 2.652838959e+01 2.66 1.283717673e+01 1.283717673e+01 2.146815554e+01 2.146815554e+01 7.106192738e+00 7.106192738e+00 2.514572078e+01 2.514572078e+01 2.68 1.210083324e+01 1.210083324e+01 2.029960871e+01 2.029960871e+01 6.704477644e+00 6.704477644e+00 2.382942214e+01 2.382942214e+01 2.70 1.140066023e+01 1.140066023e+01 1.919016446e+01 1.919016446e+01 6.324549557e+00 6.324549557e+00 2.257635420e+01 2.257635420e+01 2.72 1.073486870e+01 1.073486870e+01 1.813701339e+01 1.813701339e+01 5.965274026e+00 5.965274026e+00 2.138354436e+01 2.138354436e+01 2.74 1.010180800e+01 1.010180800e+01 1.713740628e+01 1.713740628e+01 5.625540960e+00 5.625540960e+00 2.024800607e+01 2.024800607e+01 2.76 9.499950421e+00 9.499950421e+00 1.618810507e+01 1.618810507e+01 5.303991046e+00 5.303991046e+00 1.916731458e+01 1.916731458e+01 2.78 8.927876391e+00 8.927876391e+00 1.528747836e+01 1.528747836e+01 5.000064094e+00 5.000064094e+00 1.813899131e+01 1.813899131e+01 2.80 8.384260442e+00 8.384260442e+00 1.443304254e+01 1.443304254e+01 4.712764548e+00 4.712764548e+00 1.716053305e+01 1.716053305e+01 2.82 7.867858332e+00 7.867858332e+00 1.362236776e+01 1.362236776e+01 4.441096644e+00 4.441096644e+00 1.622972917e+01 1.622972917e+01 2.84 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2.734967062e+00 2.734967062e+00 1.025540057e+01 1.025540057e+01 3.00 4.267071838e+00 4.267071838e+00 7.953658681e+00 7.953658681e+00 2.569432967e+00 2.569432967e+00 9.665309920e+00 9.665309920e+00 3.02 3.965443105e+00 3.965443105e+00 7.471609417e+00 7.471609417e+00 2.412490258e+00 2.412490258e+00 9.104598987e+00 9.104598987e+00 3.04 3.680461019e+00 3.680461019e+00 7.013433872e+00 7.013433872e+00 2.263634426e+00 2.263634426e+00 8.571973616e+00 8.571973616e+00 3.06 3.411307592e+00 3.411307592e+00 6.577841673e+00 6.577841673e+00 2.122394895e+00 2.122394895e+00 8.066028208e+00 8.066028208e+00 3.08 3.157193891e+00 3.157193891e+00 6.163624102e+00 6.163624102e+00 1.988333789e+00 1.988333789e+00 7.585418338e+00 7.585418338e+00 3.10 2.916778508e+00 2.916778508e+00 5.769651106e+00 5.769651106e+00 1.861044594e+00 1.861044594e+00 7.128859518e+00 7.128859518e+00 3.12 2.689988780e+00 2.689988780e+00 5.394867988e+00 5.394867988e+00 1.740150691e+00 1.740150691e+00 6.695108062e+00 6.695108062e+00 3.14 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