# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Purja-Pun-G-P-Darling-K-A-Kecskes-L-J-Mishin-Y--Cu-Ta # implementation = 2015--Purja-Pun-G-P--Cu-Ta--LAMMPS--ipr1 # composition = CuTa # 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 2.085243072e+05 2.085243072e+05 nan nan 0.86 nan nan nan nan 3.406009404e+04 3.406009404e+04 nan nan 0.88 nan nan nan nan -9.484793256e+04 -9.484793256e+04 nan nan 0.90 nan nan nan nan -1.907523423e+05 -1.907523423e+05 nan nan 0.92 nan nan nan nan -2.625732871e+05 -2.625732871e+05 nan nan 0.94 -2.246526676e+05 -2.246526676e+05 nan nan -2.387456028e+05 -2.387456028e+05 nan nan 0.96 -2.862536470e+05 -2.862536470e+05 nan nan -1.551643339e+05 -1.551643339e+05 nan nan 0.98 -3.332253314e+05 -3.332253314e+05 nan nan -9.603459138e+04 -9.603459138e+04 nan nan 1.00 -3.692402552e+05 -3.692402552e+05 nan nan -5.547677584e+04 -5.547677584e+04 nan nan 1.02 -3.970008661e+05 -3.970008661e+05 nan nan -2.806241973e+04 -2.806241973e+04 nan nan 1.04 -4.185079352e+05 -4.185079352e+05 nan nan -9.871417760e+03 -9.871417760e+03 nan nan 1.06 -4.352521930e+05 -4.352521930e+05 -4.136144555e+05 -4.136144555e+05 1.714279843e+03 1.714279843e+03 -4.135210903e+05 -4.135210903e+05 1.08 -3.985040023e+05 -3.985040023e+05 -4.310656847e+05 -4.310656847e+05 8.583006957e+03 8.583006957e+03 -4.309895632e+05 -4.309895632e+05 1.10 -2.914409991e+05 -2.914409991e+05 -4.447782342e+05 -4.447782342e+05 1.217558314e+04 1.217558314e+04 -4.447157666e+05 -4.447157666e+05 1.12 -2.102353539e+05 -2.102353539e+05 -4.556001135e+05 -4.556001135e+05 1.355010121e+04 1.355010121e+04 -4.555485053e+05 -4.555485053e+05 1.14 -1.497601353e+05 -1.497601353e+05 -4.641765787e+05 -4.641765787e+05 1.348304302e+04 1.348304302e+04 -4.641336817e+05 -4.641336817e+05 1.16 -1.051548434e+05 -1.051548434e+05 -4.710016532e+05 -4.710016532e+05 1.254316844e+04 1.254316844e+04 -4.709653459e+05 -4.709653459e+05 1.18 -7.232934788e+04 -7.232934788e+04 -3.973370448e+05 -3.973370448e+05 1.114364145e+04 1.114364145e+04 -4.764233478e+05 -4.764233478e+05 1.20 -4.831818461e+04 -4.831818461e+04 -3.014361938e+05 -3.014361938e+05 9.580832425e+03 9.580832425e+03 -4.128856450e+05 -4.128856450e+05 1.22 -3.100234268e+04 -3.100234268e+04 -2.276012104e+05 -2.276012104e+05 8.050116938e+03 8.050116938e+03 -3.149109493e+05 -3.149109493e+05 1.24 -1.877982094e+04 -1.877982094e+04 -1.706046035e+05 -1.706046035e+05 6.670485816e+03 6.670485816e+03 -2.383588622e+05 -2.383588622e+05 1.26 -1.037000135e+04 -1.037000135e+04 -1.264914671e+05 -1.264914671e+05 5.511802571e+03 5.511802571e+03 -1.789857880e+05 -1.789857880e+05 1.28 -4.765792690e+03 -4.765792690e+03 -9.239819983e+04 -9.239819983e+04 4.568101010e+03 4.568101010e+03 -1.331377145e+05 -1.331377145e+05 1.30 -1.195048049e+03 -1.195048049e+03 -6.626558451e+04 -6.626558451e+04 3.797523038e+03 3.797523038e+03 -9.785866051e+04 -9.785866051e+04 1.32 9.286552428e+02 9.286552428e+02 -4.654436384e+04 -4.654436384e+04 3.166367541e+03 3.166367541e+03 -7.087631431e+04 -7.087631431e+04 1.34 2.046625753e+03 2.046625753e+03 -3.194119979e+04 -3.194119979e+04 2.647953817e+03 2.647953817e+03 -5.044357989e+04 -5.044357989e+04 1.36 2.493108515e+03 2.493108515e+03 -2.130994315e+04 -2.130994315e+04 2.220917156e+03 2.220917156e+03 -3.516283399e+04 -3.516283399e+04 1.38 2.522692641e+03 2.522692641e+03 -1.367535280e+04 -1.367535280e+04 1.868073380e+03 1.868073380e+03 -2.388115713e+04 -2.388115713e+04 1.40 2.322696921e+03 2.322696921e+03 -8.272537919e+03 -8.272537919e+03 1.575623833e+03 1.575623833e+03 -1.566331318e+04 -1.566331318e+04 1.42 2.025491817e+03 2.025491817e+03 -4.529293617e+03 -4.529293617e+03 1.332542074e+03 1.332542074e+03 -9.776810641e+03 -9.776810641e+03 1.44 1.724731159e+03 1.724731159e+03 -2.022364614e+03 -2.022364614e+03 1.129964282e+03 1.129964282e+03 -5.657397841e+03 -5.657397841e+03 1.46 1.468381829e+03 1.468381829e+03 -4.330774210e+02 -4.330774210e+02 9.606839402e+02 9.606839402e+02 -2.866440257e+03 -2.866440257e+03 1.48 1.253386945e+03 1.253386945e+03 4.868794502e+02 4.868794502e+02 8.188221335e+02 8.188221335e+02 -1.058053790e+03 -1.058053790e+03 1.50 1.072605064e+03 1.072605064e+03 9.373641638e+02 9.373641638e+02 6.995795482e+02 6.995795482e+02 3.599625702e+01 3.599625702e+01 1.52 9.202769205e+02 9.202769205e+02 1.080566618e+03 1.080566618e+03 5.990525246e+02 5.990525246e+02 6.229556931e+02 6.229556931e+02 1.54 7.916917628e+02 7.916917628e+02 1.045158368e+03 1.045158368e+03 5.140838242e+02 5.140838242e+02 8.660710829e+02 8.660710829e+02 1.56 6.829277178e+02 6.829277178e+02 9.295090677e+02 9.295090677e+02 4.421131559e+02 4.421131559e+02 8.959230071e+02 8.959230071e+02 1.58 5.906863424e+02 5.906863424e+02 8.056875654e+02 8.056875654e+02 3.810331143e+02 3.810331143e+02 8.173437150e+02 8.173437150e+02 1.60 5.122194958e+02 5.122194958e+02 6.995539132e+02 6.995539132e+02 3.290910657e+02 3.290910657e+02 7.125807784e+02 7.125807784e+02 1.62 4.452957756e+02 4.452957756e+02 6.088896920e+02 6.088896920e+02 2.848181940e+02 2.848181940e+02 6.208356904e+02 6.208356904e+02 1.64 3.880963893e+02 3.880963893e+02 5.312591421e+02 5.312591421e+02 2.469771561e+02 2.469771561e+02 5.421456919e+02 5.421456919e+02 1.66 3.391030783e+02 3.391030783e+02 4.646488517e+02 4.646488517e+02 2.145156269e+02 2.145156269e+02 4.745606279e+02 4.745606279e+02 1.68 2.970354555e+02 2.970354555e+02 4.073434838e+02 4.073434838e+02 1.865365631e+02 1.865365631e+02 4.164169131e+02 4.164169131e+02 1.70 2.608054234e+02 2.608054234e+02 3.579072574e+02 3.579072574e+02 1.623008220e+02 1.623008220e+02 3.662527631e+02 3.662527631e+02 1.72 2.294824157e+02 2.294824157e+02 3.151733419e+02 3.151733419e+02 1.412270658e+02 1.412270658e+02 3.228405805e+02 3.228405805e+02 1.74 2.022951573e+02 2.022951573e+02 2.781752167e+02 2.781752167e+02 1.228657959e+02 1.228657959e+02 2.851817055e+02 2.851817055e+02 1.76 1.786321355e+02 1.786321355e+02 2.460998652e+02 2.460998652e+02 1.068632356e+02 1.068632356e+02 2.524653420e+02 2.524653420e+02 1.78 1.580032519e+02 1.580032519e+02 2.182510928e+02 2.182510928e+02 9.291928364e+01 9.291928364e+01 2.240237950e+02 2.240237950e+02 1.80 1.399994932e+02 1.399994932e+02 1.940213496e+02 1.940213496e+02 8.076426238e+01 8.076426238e+01 1.992807683e+02 1.992807683e+02 1.82 1.242734603e+02 1.242734603e+02 1.728827909e+02 1.728827909e+02 7.015620845e+01 7.015620845e+01 1.777227346e+02 1.777227346e+02 1.84 1.105225884e+02 1.105225884e+02 1.543829613e+02 1.543829613e+02 6.087883964e+01 6.087883964e+01 1.588735338e+02 1.588735338e+02 1.86 9.847396118e+01 9.847396118e+01 1.381391465e+02 1.381391465e+02 5.273618544e+01 5.273618544e+01 1.422917215e+02 1.422917215e+02 1.88 8.787259017e+01 8.787259017e+01 1.238267709e+02 1.238267709e+02 4.554248274e+01 4.554248274e+01 1.276292467e+02 1.276292467e+02 1.90 7.847665699e+01 7.847665699e+01 1.111637854e+02 1.111637854e+02 3.912608244e+01 3.912608244e+01 1.146399942e+02 1.146399942e+02 1.92 7.007233854e+01 7.007233854e+01 9.991191455e+01 9.991191455e+01 3.335811370e+01 3.335811370e+01 1.031238707e+02 1.031238707e+02 1.94 6.249297576e+01 6.249297576e+01 8.988968419e+01 8.988968419e+01 2.817188128e+01 2.817188128e+01 9.290031825e+01 9.290031825e+01 1.96 5.561791706e+01 5.561791706e+01 8.095983163e+01 8.095983163e+01 2.352318939e+01 2.352318939e+01 8.381439286e+01 8.381439286e+01 1.98 4.936534111e+01 4.936534111e+01 7.300189978e+01 7.300189978e+01 1.938070739e+01 1.938070739e+01 7.573318371e+01 7.573318371e+01 2.00 4.368651137e+01 4.368651137e+01 6.590186936e+01 6.590186936e+01 1.578147195e+01 1.578147195e+01 6.853651284e+01 6.853651284e+01 2.02 3.854770537e+01 3.854770537e+01 5.955070233e+01 5.955070233e+01 1.273937301e+01 1.273937301e+01 6.211197552e+01 6.211197552e+01 2.04 3.391398468e+01 3.391398468e+01 5.384366597e+01 5.384366597e+01 1.017366169e+01 1.017366169e+01 5.635464345e+01 5.635464345e+01 2.06 2.974350188e+01 2.974350188e+01 4.867986137e+01 4.867986137e+01 7.978380610e+00 7.978380610e+00 5.116778605e+01 5.116778605e+01 2.08 2.598811248e+01 2.598811248e+01 4.396497286e+01 4.396497286e+01 6.062300276e+00 6.062300276e+00 4.645174358e+01 4.645174358e+01 2.10 2.259350670e+01 2.259350670e+01 3.962201849e+01 3.962201849e+01 4.363761668e+00 4.363761668e+00 4.209973678e+01 4.209973678e+01 2.12 1.950334650e+01 1.950334650e+01 3.560164250e+01 3.560164250e+01 2.879890370e+00 2.879890370e+00 3.803055255e+01 3.803055255e+01 2.14 1.665822199e+01 1.665822199e+01 3.188162680e+01 3.188162680e+01 1.639692784e+00 1.639692784e+00 3.422061698e+01 3.422061698e+01 2.16 1.400337315e+01 1.400337315e+01 2.845375080e+01 2.845375080e+01 6.200657189e-01 6.200657189e-01 3.068203289e+01 3.068203289e+01 2.18 1.150765308e+01 1.150765308e+01 2.531428175e+01 2.531428175e+01 -2.206974525e-01 -2.206974525e-01 2.742817673e+01 2.742817673e+01 2.20 9.169615661e+00 9.169615661e+00 2.245772948e+01 2.245772948e+01 -9.132979144e-01 -9.132979144e-01 2.445862413e+01 2.445862413e+01 2.22 6.991709248e+00 6.991709248e+00 1.987242083e+01 1.987242083e+01 -1.479209949e+00 -1.479209949e+00 2.175641376e+01 2.175641376e+01 2.24 4.974875722e+00 4.974875722e+00 1.753323315e+01 1.753323315e+01 -1.938668162e+00 -1.938668162e+00 1.929265107e+01 1.929265107e+01 2.26 3.170492224e+00 3.170492224e+00 1.540098041e+01 1.540098041e+01 -2.314787159e+00 -2.314787159e+00 1.703494515e+01 1.703494515e+01 2.28 1.644617715e+00 1.644617715e+00 1.342910399e+01 1.342910399e+01 -2.628220057e+00 -2.628220057e+00 1.495379587e+01 1.495379587e+01 2.30 3.824337707e-01 3.824337707e-01 1.157584452e+01 1.157584452e+01 -2.892849097e+00 -2.892849097e+00 1.301965893e+01 1.301965893e+01 2.32 -6.764518982e-01 -6.764518982e-01 9.812302696e+00 9.812302696e+00 -3.116153248e+00 -3.116153248e+00 1.120243294e+01 1.120243294e+01 2.34 -1.595805354e+00 -1.595805354e+00 8.124444290e+00 8.124444290e+00 -3.302404852e+00 -3.302404852e+00 9.477921706e+00 9.477921706e+00 2.36 -2.420503065e+00 -2.420503065e+00 6.512554061e+00 6.512554061e+00 -3.455642192e+00 -3.455642192e+00 7.835456710e+00 7.835456710e+00 2.38 -3.150948524e+00 -3.150948524e+00 4.981828490e+00 4.981828490e+00 -3.580376058e+00 -3.580376058e+00 6.278434079e+00 6.278434079e+00 2.40 -3.738046052e+00 -3.738046052e+00 3.532043570e+00 3.532043570e+00 -3.680680557e+00 -3.680680557e+00 4.811826866e+00 4.811826866e+00 2.42 -4.180122153e+00 -4.180122153e+00 2.169584774e+00 2.169584774e+00 -3.760096141e+00 -3.760096141e+00 3.434971895e+00 3.434971895e+00 2.44 -4.509921344e+00 -4.509921344e+00 9.317669428e-01 9.317669428e-01 -3.821732655e+00 -3.821732655e+00 2.157305558e+00 2.157305558e+00 2.46 -4.752490659e+00 -4.752490659e+00 -1.392996503e-01 -1.392996503e-01 -3.868350712e+00 -3.868350712e+00 1.012918427e+00 1.012918427e+00 2.48 -4.921919434e+00 -4.921919434e+00 -1.044754642e+00 -1.044754642e+00 -3.902386937e+00 -3.902386937e+00 2.702853305e-02 2.702853305e-02 2.50 -5.028720600e+00 -5.028720600e+00 -1.815646787e+00 -1.815646787e+00 -3.925950301e+00 -3.925950301e+00 -8.151939713e-01 -8.151939713e-01 2.52 -5.086727466e+00 -5.086727466e+00 -2.491667615e+00 -2.491667615e+00 -3.940821575e+00 -3.940821575e+00 -1.546521206e+00 -1.546521206e+00 2.54 -5.112631278e+00 -5.112631278e+00 -3.109032733e+00 -3.109032733e+00 -3.948459661e+00 -3.948459661e+00 -2.200945780e+00 -2.200945780e+00 2.56 -5.121956159e+00 -5.121956159e+00 -3.692724522e+00 -3.692724522e+00 -3.950003291e+00 -3.950003291e+00 -2.808379596e+00 -2.808379596e+00 2.58 -5.124145861e+00 -5.124145861e+00 -4.232137155e+00 -4.232137155e+00 -3.945857969e+00 -3.945857969e+00 -3.391448297e+00 -3.391448297e+00 2.60 -5.121111098e+00 -5.121111098e+00 -4.676121982e+00 -4.676121982e+00 -3.935810160e+00 -3.935810160e+00 -3.946444838e+00 -3.946444838e+00 2.62 -5.110638179e+00 -5.110638179e+00 -5.012690658e+00 -5.012690658e+00 -3.919576088e+00 -3.919576088e+00 -4.422784230e+00 -4.422784230e+00 2.64 -5.091030770e+00 -5.091030770e+00 -5.264051269e+00 -5.264051269e+00 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