# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 193 # 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 2022-12-14 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 nan nan nan nan 1.02 1.118820595e+02 nan nan nan nan 6.861758629e+01 nan nan 1.04 1.049834947e+02 1.049834947e+02 nan nan nan 6.376874344e+01 nan nan 1.06 9.856484804e+01 nan nan nan nan nan nan nan 1.08 9.260637191e+01 nan nan nan nan nan nan nan 1.10 8.719554030e+01 nan nan nan nan 5.104160477e+01 nan nan 1.12 8.227053179e+01 nan 1.095328750e+02 1.095328750e+02 nan 4.738071739e+01 nan nan 1.14 7.761977644e+01 nan 1.034458436e+02 1.034458436e+02 4.399304109e+01 4.399304109e+01 1.078503137e+02 1.078503137e+02 1.16 7.312071890e+01 nan 9.773623169e+01 9.773623169e+01 4.081211000e+01 4.081211000e+01 1.015672849e+02 1.015672849e+02 1.18 6.880160080e+01 nan 9.233468269e+01 9.233468269e+01 3.785104553e+01 3.785104553e+01 9.580702834e+01 9.580702834e+01 1.20 6.473347659e+01 nan 8.717936913e+01 8.717936913e+01 3.507374049e+01 3.507374049e+01 9.056981633e+01 9.056981633e+01 1.22 6.085914748e+01 nan 8.219629329e+01 8.219629329e+01 3.246565570e+01 3.246565570e+01 8.574820853e+01 8.574820853e+01 1.24 5.717311875e+01 5.717311875e+01 7.742202301e+01 7.742202301e+01 3.009374866e+01 3.009374866e+01 8.125095629e+01 8.125095629e+01 1.26 5.364259388e+01 nan 7.291590940e+01 7.291590940e+01 2.796196419e+01 2.796196419e+01 7.703642982e+01 7.703642982e+01 1.28 5.027328691e+01 5.027328691e+01 6.870826260e+01 6.870826260e+01 2.603091540e+01 2.603091540e+01 7.304559876e+01 7.304559876e+01 1.30 4.708956174e+01 4.708956174e+01 6.477293834e+01 6.477293834e+01 2.426127923e+01 2.426127923e+01 6.929660677e+01 6.929660677e+01 1.32 4.401834165e+01 4.401834165e+01 6.111441479e+01 6.111441479e+01 2.262170795e+01 2.262170795e+01 6.579800774e+01 6.579800774e+01 1.34 4.107750407e+01 4.107750407e+01 5.772633465e+01 5.772633465e+01 2.108654865e+01 2.108654865e+01 6.251218786e+01 6.251218786e+01 1.36 3.830610821e+01 3.830610821e+01 5.451600720e+01 5.451600720e+01 1.960367967e+01 1.960367967e+01 5.938709441e+01 5.938709441e+01 1.38 3.569103500e+01 3.569103500e+01 5.145030348e+01 5.145030348e+01 1.817745196e+01 1.817745196e+01 5.639675079e+01 5.639675079e+01 1.40 3.323707979e+01 3.323707979e+01 4.858096359e+01 4.858096359e+01 1.687394095e+01 1.687394095e+01 5.352776021e+01 5.352776021e+01 1.42 3.100982030e+01 3.100982030e+01 4.591043313e+01 4.591043313e+01 1.569859738e+01 1.569859738e+01 5.079280817e+01 5.079280817e+01 1.44 2.904880697e+01 2.904880697e+01 4.347667561e+01 4.347667561e+01 1.465288858e+01 1.465288858e+01 4.815974295e+01 4.815974295e+01 1.46 2.731191873e+01 2.731191873e+01 4.127524541e+01 4.127524541e+01 1.371857535e+01 1.371857535e+01 4.562985447e+01 4.562985447e+01 1.48 2.574681866e+01 2.574681866e+01 3.925584399e+01 3.925584399e+01 1.287697048e+01 1.287697048e+01 4.321511270e+01 4.321511270e+01 1.50 2.432334735e+01 2.432334735e+01 3.738106988e+01 3.738106988e+01 1.211776937e+01 1.211776937e+01 4.091836525e+01 4.091836525e+01 1.52 2.300620028e+01 2.300620028e+01 3.561771040e+01 3.561771040e+01 1.142767567e+01 1.142767567e+01 3.875549575e+01 3.875549575e+01 1.54 2.174953397e+01 2.174953397e+01 3.394168316e+01 3.394168316e+01 1.079113827e+01 1.079113827e+01 3.672477857e+01 3.672477857e+01 1.56 2.051874007e+01 2.051874007e+01 3.234567805e+01 3.234567805e+01 1.018981913e+01 1.018981913e+01 3.482305750e+01 3.482305750e+01 1.58 1.930856748e+01 1.930856748e+01 3.083145414e+01 3.083145414e+01 9.606330500e+00 9.606330500e+00 3.304621149e+01 3.304621149e+01 1.60 1.814906203e+01 1.814906203e+01 2.936081586e+01 2.936081586e+01 9.021844394e+00 9.021844394e+00 3.137775100e+01 3.137775100e+01 1.62 1.707540490e+01 1.707540490e+01 2.791725452e+01 2.791725452e+01 8.434915919e+00 8.434915919e+00 2.979714380e+01 2.979714380e+01 1.64 1.608680669e+01 1.608680669e+01 2.650348099e+01 2.650348099e+01 7.863705377e+00 7.863705377e+00 2.828384605e+01 2.828384605e+01 1.66 1.517837751e+01 1.517837751e+01 2.512882838e+01 2.512882838e+01 7.328078015e+00 7.328078015e+00 2.681548794e+01 2.681548794e+01 1.68 1.433010702e+01 1.433010702e+01 2.378575106e+01 2.378575106e+01 6.826550967e+00 6.826550967e+00 2.540207051e+01 2.540207051e+01 1.70 1.353143851e+01 1.353143851e+01 2.246838157e+01 2.246838157e+01 6.353838638e+00 6.353838638e+00 2.405679102e+01 2.405679102e+01 1.72 1.277446150e+01 1.277446150e+01 2.118680922e+01 2.118680922e+01 5.905395451e+00 5.905395451e+00 2.277369074e+01 2.277369074e+01 1.74 1.205655186e+01 1.205655186e+01 1.997380945e+01 1.997380945e+01 5.477737942e+00 5.477737942e+00 2.154210987e+01 2.154210987e+01 1.76 1.137337812e+01 1.137337812e+01 1.880451314e+01 1.880451314e+01 5.056733319e+00 5.056733318e+00 2.036816837e+01 2.036816837e+01 1.78 1.072255937e+01 1.072255937e+01 1.766703760e+01 1.766703760e+01 4.637265055e+00 4.637265055e+00 1.925531893e+01 1.925531893e+01 1.80 1.009459108e+01 1.009459108e+01 1.655789073e+01 1.655789073e+01 4.215925712e+00 4.215925712e+00 1.818826863e+01 1.818826863e+01 1.82 9.466642459e+00 9.466642459e+00 1.547908133e+01 1.547908133e+01 3.794357869e+00 3.794357869e+00 1.716322049e+01 1.716322049e+01 1.84 8.833243872e+00 8.833243872e+00 1.444276742e+01 1.444276742e+01 3.384800566e+00 3.384800566e+00 1.618513357e+01 1.618513357e+01 1.86 8.194726730e+00 8.194726730e+00 1.345378441e+01 1.345378441e+01 2.992734941e+00 2.992734941e+00 1.526035622e+01 1.526035622e+01 1.88 7.557775391e+00 7.557775391e+00 1.251442158e+01 1.251442158e+01 2.621691243e+00 2.621691243e+00 1.438508650e+01 1.438508650e+01 1.90 6.944791990e+00 6.944791990e+00 1.162655053e+01 1.162655053e+01 2.274986411e+00 2.274986411e+00 1.355781767e+01 1.355781767e+01 1.92 6.362761760e+00 6.362761760e+00 1.079482396e+01 1.079482396e+01 1.954846325e+00 1.954846325e+00 1.277878844e+01 1.277878844e+01 1.94 5.814819981e+00 5.814819981e+00 1.002934565e+01 1.002934565e+01 1.661890862e+00 1.661890862e+00 1.204023152e+01 1.204023152e+01 1.96 5.305053521e+00 5.305053521e+00 9.332265238e+00 9.332265238e+00 1.395272801e+00 1.395272801e+00 1.133697492e+01 1.133697492e+01 1.98 4.837099637e+00 4.837099637e+00 8.707148656e+00 8.707148656e+00 1.153856365e+00 1.153856365e+00 1.066433454e+01 1.066433454e+01 2.00 4.392724423e+00 4.392724423e+00 8.131563147e+00 8.131563147e+00 9.234294153e-01 9.234294153e-01 1.001545619e+01 1.001545619e+01 2.02 3.963016578e+00 3.963016578e+00 7.589115911e+00 7.589115911e+00 6.934001783e-01 6.934001783e-01 9.388236821e+00 9.388236821e+00 2.04 3.552271219e+00 3.552271219e+00 7.070633111e+00 7.070633111e+00 4.578262906e-01 4.578262906e-01 8.782909879e+00 8.782909879e+00 2.06 3.158491046e+00 3.158491046e+00 6.569496384e+00 6.569496384e+00 2.133243689e-01 2.133243689e-01 8.202569071e+00 8.202569071e+00 2.08 2.780411491e+00 2.780411491e+00 6.082080379e+00 6.082080379e+00 -4.068210685e-02 -4.068210684e-02 7.645358479e+00 7.645358479e+00 2.10 2.419249363e+00 2.419249363e+00 5.608490191e+00 5.608490191e+00 -3.012140969e-01 -3.012140969e-01 7.107735417e+00 7.107735417e+00 2.12 2.083115136e+00 2.083115136e+00 5.160820152e+00 5.160820152e+00 -5.543397400e-01 -5.543397401e-01 6.587069540e+00 6.587069540e+00 2.14 1.774699725e+00 1.774699725e+00 4.738953833e+00 4.738953833e+00 -7.960768632e-01 -7.960768632e-01 6.084027997e+00 6.084027997e+00 2.16 1.494610364e+00 1.494610364e+00 4.339498104e+00 4.339498104e+00 -1.024451443e+00 -1.024451443e+00 5.602456366e+00 5.602456366e+00 2.18 1.242963097e+00 1.242963097e+00 3.957225248e+00 3.957225248e+00 -1.238903591e+00 -1.238903591e+00 5.143627995e+00 5.143627995e+00 2.20 1.018918498e+00 1.018918498e+00 3.586764048e+00 3.586764048e+00 -1.439248103e+00 -1.439248103e+00 4.702135601e+00 4.702135601e+00 2.22 8.225471218e-01 8.225471218e-01 3.223670810e+00 3.223670810e+00 -1.625352328e+00 -1.625352328e+00 4.283891460e+00 4.283891460e+00 2.24 6.514924764e-01 6.514924764e-01 2.865182617e+00 2.865182617e+00 -1.797086962e+00 -1.797086962e+00 3.895790255e+00 3.895790255e+00 2.26 4.990476766e-01 4.990476766e-01 2.510792045e+00 2.510792045e+00 -1.954224746e+00 -1.954224746e+00 3.538339022e+00 3.538339022e+00 2.28 3.578269854e-01 3.578269854e-01 2.162488867e+00 2.162488867e+00 -2.096316628e+00 -2.096316628e+00 3.207933522e+00 3.207933522e+00 2.30 2.207720105e-01 2.207720105e-01 1.825491353e+00 1.825491353e+00 -2.222594242e+00 -2.222594242e+00 2.896723128e+00 2.896723128e+00 2.32 8.192958275e-02 8.192958275e-02 1.514983800e+00 1.514983800e+00 -2.331936243e+00 -2.331936243e+00 2.601893110e+00 2.601893110e+00 2.34 -6.321221770e-02 -6.321221770e-02 1.237412149e+00 1.237412149e+00 -2.422907548e+00 -2.422907548e+00 2.320811809e+00 2.320811809e+00 2.36 -2.177262827e-01 -2.177262827e-01 9.953162931e-01 9.953162931e-01 -2.494460494e+00 -2.494460494e+00 2.051225652e+00 2.051225652e+00 2.38 -3.832894737e-01 -3.832894737e-01 7.786754926e-01 7.786754926e-01 -2.551902371e+00 -2.551902371e+00 1.791446370e+00 1.791446370e+00 2.40 -5.601138326e-01 -5.601138326e-01 5.828379605e-01 5.828379606e-01 -2.598017045e+00 -2.598017045e+00 1.542072371e+00 1.542072371e+00 2.42 -7.467451506e-01 -7.467451506e-01 4.057069258e-01 4.057069259e-01 -2.634372037e+00 -2.634372037e+00 1.304793790e+00 1.304793790e+00 2.44 -9.333452236e-01 -9.333452236e-01 2.450139839e-01 2.450139839e-01 -2.662644642e+00 -2.662644642e+00 1.077802569e+00 1.077802569e+00 2.46 -1.114782000e+00 -1.114782000e+00 9.842212467e-02 9.842212466e-02 -2.684543030e+00 -2.684543030e+00 8.593352521e-01 8.593352521e-01 2.48 -1.289574629e+00 -1.289574629e+00 -3.515716010e-02 -3.515716010e-02 -2.701723185e+00 -2.701723185e+00 6.494474896e-01 6.494474895e-01 2.50 -1.456112789e+00 -1.456112789e+00 -1.565752319e-01 -1.565752319e-01 -2.715712514e+00 -2.715712514e+00 4.488557305e-01 4.488557305e-01 2.52 -1.613658627e+00 -1.613658627e+00 -2.675910705e-01 -2.675910705e-01 -2.727849670e+00 -2.727849670e+00 2.576685792e-01 2.576685792e-01 2.54 -1.761439541e+00 -1.761439541e+00 -3.696562837e-01 -3.696562837e-01 -2.739247529e+00 -2.739247529e+00 7.674876598e-02 7.674876597e-02 2.56 -1.898561357e+00 -1.898561357e+00 -4.639209751e-01 -4.639209751e-01 -2.750782768e+00 -2.750782768e+00 -9.200111159e-02 -9.200111159e-02 2.58 -2.023859106e+00 -2.023859106e+00 -5.499552616e-01 -5.499552616e-01 -2.762145522e+00 -2.762145522e+00 -2.445362161e-01 -2.445362161e-01 2.60 -2.135735770e+00 -2.135735770e+00 -6.252324353e-01 -6.252324353e-01 -2.771732067e+00 -2.771732067e+00 -3.828021435e-01 -3.828021435e-01 2.62 -2.232049327e+00 -2.232049327e+00 -6.918258564e-01 -6.918258563e-01 -2.780883916e+00 -2.780883916e+00 -5.073385081e-01 -5.073385081e-01 2.64 -2.310090077e+00 -2.310090077e+00 -7.522873496e-01 -7.522873496e-01 -2.791007965e+00 -2.791007965e+00 -6.182387918e-01 -6.182387917e-01 2.66 -2.369117412e+00 -2.369117412e+00 -8.089577366e-01 -8.089577365e-01 -2.803157796e+00 -2.803157796e+00 -7.156934724e-01 -7.156934724e-01 2.68 -2.416681034e+00 -2.416681034e+00 -8.637297629e-01 -8.637297629e-01 -2.817950333e+00 -2.817950333e+00 -8.000212787e-01 -8.000212787e-01 2.70 -2.454185392e+00 -2.454185392e+00 -9.179306179e-01 -9.179306179e-01 -2.835602509e+00 -2.835602509e+00 -8.716897654e-01 -8.716897654e-01 2.72 -2.482378477e+00 -2.482378477e+00 -9.723773809e-01 -9.723773809e-01 -2.856064292e+00 -2.856064292e+00 -9.313231200e-01 -9.313231200e-01 2.74 -2.502163699e+00 -2.502163699e+00 -1.027576101e+00 -1.027576101e+00 -2.879183423e+00 -2.879183423e+00 -9.799643977e-01 -9.799643976e-01 2.76 -2.514614984e+00 -2.514614984e+00 -1.083959948e+00 -1.083959948e+00 -2.904833578e+00 -2.904833578e+00 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