# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = UXe # 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 7.095080959e+03 7.095080959e+03 nan nan 0.86 nan nan nan nan 6.613278218e+03 6.613278218e+03 nan nan 0.88 nan nan nan nan 6.177376528e+03 6.177376528e+03 nan nan 0.90 nan nan nan nan 5.777519118e+03 5.777519118e+03 nan nan 0.92 nan nan nan nan 5.404295189e+03 5.404295189e+03 nan nan 0.94 7.844002877e+03 7.844002877e+03 nan nan 5.049748848e+03 5.049748848e+03 nan nan 0.96 7.322951492e+03 7.322951492e+03 nan nan 4.709020878e+03 4.709020878e+03 nan nan 0.98 6.882311199e+03 6.882311199e+03 nan nan 4.380218962e+03 4.380218962e+03 nan nan 1.00 6.479786107e+03 6.479786107e+03 nan nan 4.059906449e+03 4.059906449e+03 nan nan 1.02 6.109684570e+03 6.109684570e+03 nan nan 3.743854847e+03 3.743854847e+03 nan nan 1.04 5.765990671e+03 5.765990671e+03 nan nan 3.429698806e+03 3.429698806e+03 nan nan 1.06 5.442404370e+03 5.442404370e+03 nan nan 3.116811855e+03 3.116811855e+03 nan nan 1.08 5.132394530e+03 5.132394530e+03 6.756803971e+03 6.756803971e+03 2.804822905e+03 2.804822905e+03 6.870963327e+03 6.870963327e+03 1.10 4.833805979e+03 4.833805979e+03 6.298267182e+03 6.298267182e+03 2.493280613e+03 2.493280613e+03 6.406417905e+03 6.406417905e+03 1.12 4.544259329e+03 4.544259329e+03 5.851161174e+03 5.851161174e+03 2.181797742e+03 2.181797742e+03 5.908372997e+03 5.908372997e+03 1.14 4.262071610e+03 4.262071610e+03 5.413129267e+03 5.413129267e+03 1.870635270e+03 1.870635270e+03 5.504561340e+03 5.504561340e+03 1.16 3.985242722e+03 3.985242722e+03 4.981034191e+03 4.981034191e+03 1.559218846e+03 1.559218846e+03 5.141281487e+03 5.141281487e+03 1.18 3.711193091e+03 3.711193091e+03 4.493306376e+03 4.493306376e+03 1.188695893e+03 1.188695893e+03 4.811366867e+03 4.811366867e+03 1.20 3.438837032e+03 3.438837032e+03 4.132726266e+03 4.132726266e+03 9.437392388e+02 9.437392388e+02 4.508779900e+03 4.508779900e+03 1.22 3.167485327e+03 3.167485327e+03 3.817074873e+03 3.817074873e+03 7.423439183e+02 7.423439183e+02 4.228741489e+03 4.228741489e+03 1.24 2.896705044e+03 2.896705044e+03 3.540924164e+03 3.540924164e+03 5.792084090e+02 5.792084090e+02 3.966869690e+03 3.966869690e+03 1.26 2.626210118e+03 2.626210118e+03 3.298308926e+03 3.298308926e+03 4.489486003e+02 4.489486003e+02 3.718936382e+03 3.718936382e+03 1.28 2.355972918e+03 2.355972918e+03 3.085316435e+03 3.085316435e+03 3.471827057e+02 3.471827057e+02 3.482199655e+03 3.482199655e+03 1.30 2.086183309e+03 2.086183309e+03 2.895690812e+03 2.895690812e+03 2.681902181e+02 2.681902181e+02 3.226657711e+03 3.226657711e+03 1.32 1.817171606e+03 1.817171606e+03 2.723886963e+03 2.723886963e+03 2.066908748e+02 2.066908748e+02 3.019055025e+03 3.019055025e+03 1.34 1.548021147e+03 1.548021147e+03 2.566445639e+03 2.566445639e+03 1.594068522e+02 1.594068522e+02 2.827493763e+03 2.827493763e+03 1.36 1.215127308e+03 1.215127308e+03 2.421333562e+03 2.421333562e+03 1.242386694e+02 1.242386694e+02 2.650941766e+03 2.650941766e+03 1.38 9.963012018e+02 9.963012018e+02 2.286482587e+03 2.286482587e+03 9.903904868e+01 9.903904868e+01 2.487490574e+03 2.487490574e+03 1.40 8.109135623e+02 8.109135623e+02 2.159711767e+03 2.159711767e+03 8.160377273e+01 8.160377273e+01 2.330027819e+03 2.330027819e+03 1.42 6.560302451e+02 6.560302451e+02 2.038832206e+03 2.038832206e+03 6.978850407e+01 6.978850407e+01 2.181017353e+03 2.181017353e+03 1.44 5.281956157e+02 5.281956157e+02 1.921577810e+03 1.921577810e+03 6.153180769e+01 6.153180769e+01 2.053598060e+03 2.053598060e+03 1.46 4.240632251e+02 4.240632251e+02 1.806349896e+03 1.806349896e+03 5.509098137e+01 5.509098137e+01 1.937155721e+03 1.937155721e+03 1.48 3.401201022e+02 3.401201022e+02 1.692440462e+03 1.692440462e+03 4.997399933e+01 4.997399933e+01 1.829911660e+03 1.829911660e+03 1.50 2.727425948e+02 2.727425948e+02 1.579481889e+03 1.579481889e+03 4.588358921e+01 4.588358921e+01 1.730573926e+03 1.730573926e+03 1.52 2.185032565e+02 2.185032565e+02 1.467154592e+03 1.467154592e+03 4.256739781e+01 4.256739781e+01 1.637959455e+03 1.637959455e+03 1.54 1.752145674e+02 1.752145674e+02 1.355337345e+03 1.355337345e+03 3.986777529e+01 3.986777529e+01 1.551050272e+03 1.551050272e+03 1.56 1.415126738e+02 1.415126738e+02 1.243959485e+03 1.243959485e+03 3.764839697e+01 3.764839697e+01 1.468866790e+03 1.468866790e+03 1.58 1.160119146e+02 1.160119146e+02 1.132958048e+03 1.132958048e+03 3.576465361e+01 3.576465361e+01 1.390426356e+03 1.390426356e+03 1.60 9.725532830e+01 9.725532830e+01 1.022313879e+03 1.022313879e+03 3.412545556e+01 3.412545556e+01 1.314741086e+03 1.314741086e+03 1.62 8.376873928e+01 8.376873928e+01 9.120087495e+02 9.120087495e+02 3.266111737e+01 3.266111737e+01 1.241324135e+03 1.241324135e+03 1.64 7.416708643e+01 7.416708643e+01 8.015536004e+02 8.015536004e+02 3.130111009e+01 3.130111009e+01 1.169670774e+03 1.169670774e+03 1.66 6.707547434e+01 6.707547434e+01 6.561316267e+02 6.561316267e+02 3.000490588e+01 3.000490588e+01 1.099419609e+03 1.099419609e+03 1.68 6.129682908e+01 6.129682908e+01 5.617479912e+02 5.617479912e+02 2.878872343e+01 2.878872343e+01 1.030228332e+03 1.030228332e+03 1.70 5.646311309e+01 5.646311309e+01 4.791134071e+02 4.791134071e+02 2.767468918e+01 2.767468918e+01 9.618217045e+02 9.618217045e+02 1.72 5.240923847e+01 5.240923847e+01 4.072783235e+02 4.072783235e+02 2.665446552e+01 2.665446552e+01 8.939777717e+02 8.939777717e+02 1.74 4.898975331e+01 4.898975331e+01 3.452893000e+02 3.452893000e+02 2.571469433e+01 2.571469433e+01 8.265058691e+02 8.265058691e+02 1.76 4.609828637e+01 4.609828637e+01 2.922425127e+02 2.922425127e+02 2.485690034e+01 2.485690034e+01 7.592818626e+02 7.592818626e+02 1.78 4.365586407e+01 4.365586407e+01 2.472288367e+02 2.472288367e+02 2.406834638e+01 2.406834638e+01 6.922737857e+02 6.922737857e+02 1.80 4.157517807e+01 4.157517807e+01 2.092907593e+02 2.092907593e+02 2.331765846e+01 2.331765846e+01 6.255113070e+02 6.255113070e+02 1.82 3.972400671e+01 3.972400671e+01 1.774358314e+02 1.774358314e+02 2.258225667e+01 2.258225667e+01 5.590048302e+02 5.590048302e+02 1.84 3.801821742e+01 3.801821742e+01 1.507275791e+02 1.507275791e+02 2.185486006e+01 2.185486006e+01 4.664587312e+02 4.664587312e+02 1.86 3.643381054e+01 3.643381054e+01 1.282775380e+02 1.282775380e+02 2.114224912e+01 2.114224912e+01 4.073949287e+02 4.073949287e+02 1.88 3.495058002e+01 3.495058002e+01 1.095185221e+02 1.095185221e+02 2.046048995e+01 2.046048995e+01 3.541798045e+02 3.541798045e+02 1.90 3.355850201e+01 3.355850201e+01 9.405933731e+01 9.405933731e+01 1.981160235e+01 1.981160235e+01 3.070369802e+02 3.070369802e+02 1.92 3.226241458e+01 3.226241458e+01 8.147493855e+01 8.147493855e+01 1.917043642e+01 1.917043642e+01 2.655097932e+02 2.655097932e+02 1.94 3.106226174e+01 3.106226174e+01 7.134479833e+01 7.134479833e+01 1.851471196e+01 1.851471196e+01 2.291469230e+02 2.291469230e+02 1.96 2.995018406e+01 2.995018406e+01 6.327931240e+01 6.327931240e+01 1.784254432e+01 1.784254432e+01 1.975029282e+02 1.975029282e+02 1.98 2.889731103e+01 2.889731103e+01 5.690690158e+01 5.690690158e+01 1.716167881e+01 1.716167881e+01 1.701467311e+02 1.701467311e+02 2.00 2.786653122e+01 2.786653122e+01 5.186658481e+01 5.186658481e+01 1.648422616e+01 1.648422616e+01 1.466413530e+02 1.466413530e+02 2.02 2.682974810e+01 2.682974810e+01 4.778832641e+01 4.778832641e+01 1.581671830e+01 1.581671830e+01 1.265270676e+02 1.265270676e+02 2.04 2.577573956e+01 2.577573956e+01 4.429216466e+01 4.429216466e+01 1.515833203e+01 1.515833203e+01 1.093344977e+02 1.093344977e+02 2.06 2.471438758e+01 2.471438758e+01 4.114753922e+01 4.114753922e+01 1.450760390e+01 1.450760390e+01 9.460143192e+01 9.460143192e+01 2.08 2.365595259e+01 2.365595259e+01 3.830715537e+01 3.830715537e+01 1.385901927e+01 1.385901927e+01 8.194027232e+01 8.194027232e+01 2.10 2.261701575e+01 2.261701575e+01 3.574233158e+01 3.574233158e+01 1.320954129e+01 1.320954129e+01 7.113591269e+01 7.113591269e+01 2.12 2.160967263e+01 2.160967263e+01 3.342469074e+01 3.342469074e+01 1.255627351e+01 1.255627351e+01 6.200086984e+01 6.200086984e+01 2.14 2.062849489e+01 2.062849489e+01 3.133444015e+01 3.133444015e+01 1.191420707e+01 1.191420707e+01 5.434752086e+01 5.434752086e+01 2.16 1.966847770e+01 1.966847770e+01 2.945965603e+01 2.945965603e+01 1.128843770e+01 1.128843770e+01 4.799037400e+01 4.799037400e+01 2.18 1.872457672e+01 1.872457672e+01 2.778509066e+01 2.778509066e+01 1.069899447e+01 1.069899447e+01 4.274871632e+01 4.274871632e+01 2.20 1.778920239e+01 1.778920239e+01 2.628989229e+01 2.628989229e+01 1.008885657e+01 1.008885657e+01 3.843823508e+01 3.843823508e+01 2.22 1.684465436e+01 1.684465436e+01 2.492451901e+01 2.492451901e+01 9.513044898e+00 9.513044898e+00 3.486652272e+01 3.486652272e+01 2.24 1.589087638e+01 1.589087638e+01 2.366322492e+01 2.366322492e+01 8.980552454e+00 8.980552454e+00 3.184671614e+01 3.184671614e+01 2.26 1.493276530e+01 1.493276530e+01 2.248996378e+01 2.248996378e+01 8.489670674e+00 8.489670674e+00 2.920671035e+01 2.920671035e+01 2.28 1.397575495e+01 1.397575495e+01 2.136777230e+01 2.136777230e+01 8.027797578e+00 8.027797578e+00 2.680315290e+01 2.680315290e+01 2.30 1.302983524e+01 1.302983524e+01 2.025813245e+01 2.025813245e+01 7.579150707e+00 7.579150707e+00 2.460506477e+01 2.460506477e+01 2.32 1.204603444e+01 1.204603444e+01 1.913000071e+01 1.913000071e+01 7.130653382e+00 7.130653382e+00 2.260328780e+01 2.260328780e+01 2.34 1.106219219e+01 1.106219219e+01 1.796764556e+01 1.796764556e+01 6.674523871e+00 6.674523871e+00 2.077486074e+01 2.077486074e+01 2.36 1.011725260e+01 1.011725260e+01 1.677225686e+01 1.677225686e+01 6.205954644e+00 6.205954644e+00 1.910249210e+01 1.910249210e+01 2.38 9.221655677e+00 9.221655677e+00 1.556959767e+01 1.556959767e+01 5.731374577e+00 5.731374577e+00 1.756820714e+01 1.756820714e+01 2.40 8.379398774e+00 8.379398774e+00 1.439235284e+01 1.439235284e+01 5.259826779e+00 5.259826779e+00 1.616163015e+01 1.616163015e+01 2.42 7.464034439e+00 7.464034439e+00 1.308589081e+01 1.308589081e+01 4.715820238e+00 4.715820238e+00 1.471327740e+01 1.471327740e+01 2.44 6.767489217e+00 6.767489217e+00 1.205432345e+01 1.205432345e+01 4.305891866e+00 4.305891866e+00 1.360930522e+01 1.360930522e+01 2.46 6.141260458e+00 6.141260458e+00 1.111693061e+01 1.111693061e+01 3.939122368e+00 3.939122368e+00 1.263581681e+01 1.263581681e+01 2.48 5.588836969e+00 5.588836969e+00 1.026972793e+01 1.026972793e+01 3.613979393e+00 3.613979393e+00 1.176176419e+01 1.176176419e+01 2.50 5.111422167e+00 5.111422167e+00 9.506912054e+00 9.506912054e+00 3.324969112e+00 3.324969112e+00 1.096600691e+01 1.096600691e+01 2.52 4.705285939e+00 4.705285939e+00 8.691121388e+00 8.691121388e+00 3.067491794e+00 3.067491794e+00 1.014103712e+01 1.014103712e+01 2.54 4.358550809e+00 4.358550809e+00 7.922597869e+00 7.922597869e+00 2.837091785e+00 2.837091785e+00 9.323918641e+00 9.323918641e+00 2.56 4.036922534e+00 4.036922534e+00 7.205275871e+00 7.205275871e+00 2.628631385e+00 2.628631385e+00 8.537256001e+00 8.537256001e+00 2.58 3.718751891e+00 3.718751891e+00 6.535480557e+00 6.535480557e+00 2.436918258e+00 2.436918258e+00 7.788169775e+00 7.788169775e+00 2.60 3.389757376e+00 3.389757376e+00 5.903011094e+00 5.903011094e+00 2.260990675e+00 2.260990675e+00 7.082472047e+00 7.082472047e+00 2.62 3.051681820e+00 3.051681820e+00 5.303659987e+00 5.303659987e+00 2.101708567e+00 2.101708567e+00 6.427488669e+00 6.427488669e+00 2.64 2.714568313e+00 2.714568313e+00 4.739708023e+00 4.739708023e+00 1.957316778e+00 1.957316778e+00 5.827280968e+00 5.827280968e+00 2.66 2.389786990e+00 2.389786990e+00 4.214951855e+00 4.214951855e+00 1.824291413e+00 1.824291413e+00 5.284124295e+00 5.284124295e+00 2.68 2.089650968e+00 2.089650968e+00 3.731914023e+00 3.731914023e+00 1.696441343e+00 1.696441343e+00 4.792425577e+00 4.792425577e+00 2.70 1.823856183e+00 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7.139446745e-01 2.069395119e+00 2.069395119e+00 2.86 6.327559537e-01 6.327559537e-01 1.072072169e+00 1.072072169e+00 6.591932325e-01 6.591932325e-01 1.842903643e+00 1.842903643e+00 2.88 5.427209537e-01 5.427209537e-01 9.566089181e-01 9.566089181e-01 6.342044200e-01 6.342044200e-01 1.630515405e+00 1.630515405e+00 2.90 4.650961565e-01 4.650961565e-01 8.743304883e-01 8.743304883e-01 6.415598508e-01 6.415598508e-01 1.430007209e+00 1.430007209e+00 2.92 4.014226306e-01 4.014226306e-01 8.216586922e-01 8.216586922e-01 6.773290863e-01 6.773290863e-01 1.241512699e+00 1.241512699e+00 2.94 3.528348050e-01 3.528348050e-01 7.939466215e-01 7.939466215e-01 7.353826086e-01 7.353826086e-01 1.066904863e+00 1.066904863e+00 2.96 3.201497258e-01 3.201497258e-01 7.859677681e-01 7.859677681e-01 8.083211466e-01 8.083211466e-01 9.090722978e-01 9.090722978e-01 2.98 3.040044497e-01 3.040044497e-01 7.919674996e-01 7.919674996e-01 8.873355122e-01 8.873355122e-01 7.715725130e-01 7.715725130e-01 3.00 3.055419548e-01 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