# 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 = IdLi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 7.181287381e+06 nan nan 1.18 nan nan nan 1.20 3.978601047e+06 nan nan 1.22 2.982704604e+06 nan nan 1.24 2.246316551e+06 nan nan 1.26 1.699198585e+06 nan nan 1.28 1.290815821e+06 nan nan 1.30 9.846196748e+05 4.872902710e+06 nan 1.32 7.540435376e+05 3.734845201e+06 nan 1.34 5.796821123e+05 2.873785555e+06 4.063931165e+06 1.36 4.472937120e+05 2.219623552e+06 3.139123713e+06 1.38 3.463787204e+05 1.720663185e+06 2.433690145e+06 1.40 2.691614010e+05 1.338610992e+06 1.893509447e+06 1.42 2.098587464e+05 1.044977954e+06 1.478316748e+06 1.44 1.641515581e+05 8.184797631e+05 1.158029119e+06 1.46 1.288009435e+05 6.431502904e+05 9.100794897e+05 1.48 1.013683847e+05 5.069648244e+05 7.174709455e+05 1.50 8.001116933e+04 4.008320542e+05 5.673529166e+05 1.52 6.333140452e+04 3.178529054e+05 4.499729923e+05 1.54 5.026489372e+04 2.527726640e+05 3.579028381e+05 1.56 3.999865940e+04 2.015747779e+05 2.854643992e+05 1.58 3.190945635e+04 1.611787060e+05 2.283023805e+05 1.60 2.551794928e+04 1.292138237e+05 1.830649328e+05 1.62 2.045427711e+04 1.038497065e+05 1.471641084e+05 1.64 1.643211201e+04 8.366857313e+04 1.185951824e+05 1.66 1.322920584e+04 6.756890391e+04 9.580045665e+04 1.68 1.067249836e+04 5.469233410e+04 7.756607480e+04 1.70 8.626810403e+03 4.436792678e+04 6.294314418e+04 1.72 6.986276186e+03 3.606977993e+04 5.118779944e+04 1.74 5.667773761e+03 2.938448938e+04 4.171534841e+04 1.76 4.605843617e+03 2.398628152e+04 3.406489347e+04 1.78 3.748810133e+03 1.961768484e+04 2.787215266e+04 1.80 3.055779202e+03 1.607469291e+04 2.284845963e+04 1.82 2.494314659e+03 1.319526060e+04 1.876454418e+04 1.84 2.038614968e+03 1.085035446e+04 1.543780055e+04 1.86 1.668114193e+03 8.936952077e+03 1.272245127e+04 1.88 1.366373703e+03 7.372682323e+03 1.050184363e+04 1.90 1.120249597e+03 6.091477692e+03 8.682412330e+03 1.92 9.191880870e+02 5.040232401e+03 7.188993816e+03 1.94 7.547063031e+02 4.176173026e+03 5.961009250e+03 1.96 6.199681391e+02 3.464775531e+03 4.949560614e+03 1.98 5.094499817e+02 2.878110959e+03 4.115089789e+03 2.00 4.186935011e+02 2.393543779e+03 3.425517385e+03 2.02 3.440872809e+02 1.992710093e+03 2.854813331e+03 2.04 2.826964262e+02 1.660660092e+03 2.381785520e+03 2.06 2.321352467e+02 1.385206740e+03 1.989154614e+03 2.08 1.904604750e+02 1.156397036e+03 1.662805920e+03 2.10 1.560855548e+02 9.660886923e+02 1.391190032e+03 2.12 1.277140704e+02 8.076093297e+02 1.164835131e+03 2.14 1.042900442e+02 6.754795106e+02 9.759668478e+02 2.16 8.494463387e+01 5.651944147e+02 8.181999195e+02 2.18 6.896564071e+01 4.730467539e+02 6.862680092e+02 2.20 5.576732619e+01 3.959815048e+02 5.758250549e+02 2.22 4.486712336e+01 3.314711427e+02 4.832796590e+02 2.24 3.586850707e+01 2.774247805e+02 4.056596256e+02 2.26 2.844266916e+01 2.321094871e+02 3.405016042e+02 2.28 2.232075540e+01 1.940882532e+02 2.857550665e+02 2.30 1.728015822e+01 1.621670980e+02 2.397238446e+02 2.32 1.313596283e+01 1.353527984e+02 2.009985133e+02 2.34 9.735045662e+00 1.128181140e+02 1.684005668e+02 2.36 6.950533650e+00 9.387268593e+01 1.409469938e+02 2.38 4.676855372e+00 7.793865263e+01 1.178159317e+02 2.40 2.826850714e+00 6.453642985e+01 9.832018940e+01 2.42 1.328225866e+00 5.326157137e+01 8.188383803e+01 2.44 1.205055694e-01 4.378010901e+01 6.802478472e+01 2.46 -8.475353397e-01 3.580891133e+01 5.633905834e+01 2.48 -1.615982596e+00 2.910999828e+01 4.648516876e+01 2.50 -2.219573822e+00 2.348373156e+01 3.817858611e+01 2.52 -2.687214736e+00 1.876226053e+01 3.117943759e+01 2.54 -3.042974761e+00 1.480401586e+01 2.528503651e+01 2.56 -3.306881872e+00 1.148974291e+01 2.032452360e+01 2.58 -3.495613251e+00 8.719282827e+00 1.615387368e+01 2.60 -3.623381146e+00 6.407655599e+00 1.265114801e+01 2.62 -3.701323246e+00 4.483403427e+00 9.713544628e+00 2.64 -3.738926282e+00 2.886069920e+00 7.254172818e+00 2.66 -3.744159683e+00 1.564792000e+00 5.199474267e+00 2.68 -3.723623035e+00 4.763225980e-01 3.487197686e+00 2.70 -3.682944856e+00 -4.159192154e-01 2.064611823e+00 2.72 -3.626735857e+00 -1.142885456e+00 8.866285818e-01 2.74 -3.558366432e+00 -1.731617512e+00 -8.529169992e-02 2.76 -3.480810562e+00 -2.203611401e+00 -8.822263887e-01 2.78 -3.396564058e+00 -2.577264368e+00 -1.531006566e+00 2.80 -3.307739781e+00 -2.868497744e+00 -2.054790580e+00 2.82 -3.215890917e+00 -3.090783583e+00 -2.473229181e+00 2.84 -3.122320181e+00 -3.255528942e+00 -2.802999501e+00 2.86 -3.028083452e+00 -3.372383244e+00 -3.058329458e+00 2.88 -2.934001410e+00 -3.449454069e+00 -3.251233030e+00 2.90 -2.840743335e+00 -3.493694078e+00 -3.391799550e+00 2.92 -2.748830378e+00 -3.510928812e+00 -3.488695558e+00 2.94 -2.658628223e+00 -3.506070156e+00 -3.549272812e+00 2.96 -2.570412044e+00 -3.483259099e+00 -3.579768028e+00 2.98 -2.484385130e+00 -3.445982549e+00 -3.585470404e+00 3.00 -2.400685964e+00 -3.397172411e+00 -3.570920946e+00 3.02 -2.319400704e+00 -3.339289644e+00 -3.539894238e+00 3.04 -2.240785143e+00 -3.274522880e+00 -3.495860110e+00 3.06 -2.164962426e+00 -3.204469518e+00 -3.441225348e+00 3.08 -2.091494167e+00 -3.130528349e+00 -3.378199443e+00 3.10 -2.020363775e+00 -3.053897054e+00 -3.309163066e+00 3.12 -1.951536951e+00 -2.975563702e+00 -3.235694629e+00 3.14 -1.884965650e+00 -2.896339734e+00 -3.158653346e+00 3.16 -1.820591284e+00 -2.816913183e+00 -3.079200816e+00 3.18 -1.758346810e+00 -2.738470910e+00 -2.998299387e+00 3.20 -1.698161090e+00 -2.660770358e+00 -2.916749870e+00 3.22 -1.639958334e+00 -2.583990189e+00 -2.835206139e+00 3.24 -1.583823631e+00 -2.508407930e+00 -2.754200021e+00 3.26 -1.529768400e+00 -2.434405336e+00 -2.674159521e+00 3.28 -1.477367229e+00 -2.362083245e+00 -2.595424521e+00 3.30 -1.426559721e+00 -2.291412090e+00 -2.518260335e+00 3.32 -1.377285208e+00 -2.222472234e+00 -2.442862858e+00 3.34 -1.329483830e+00 -2.155334095e+00 -2.369388040e+00 3.36 -1.283097466e+00 -2.090014268e+00 -2.297943257e+00 3.38 -1.238070515e+00 -2.026482326e+00 -2.228597382e+00 3.40 -1.194350531e+00 -1.964721066e+00 -2.161389238e+00 3.42 -1.151888703e+00 -1.904700032e+00 -2.096333118e+00 3.44 -1.110640188e+00 -1.846378957e+00 -2.033423482e+00 3.46 -1.070564287e+00 -1.789710701e+00 -1.972638931e+00 3.48 -1.031624490e+00 -1.734643735e+00 -1.913945546e+00 3.50 -9.937883819e-01 -1.681124223e+00 -1.857471402e+00 3.52 -9.570274418e-01 -1.629095223e+00 -1.803209057e+00 3.54 -9.213178674e-01 -1.578505249e+00 -1.750804849e+00 3.56 -8.866460943e-01 -1.529303347e+00 -1.700211438e+00 3.58 -8.530305630e-01 -1.481440702e+00 -1.651377562e+00 3.60 -8.204327164e-01 -1.434871596e+00 -1.604247638e+00 3.62 -7.887986570e-01 -1.389554037e+00 -1.558763483e+00 3.64 -7.581166487e-01 -1.345449949e+00 -1.514865092e+00 3.66 -7.283756086e-01 -1.302525199e+00 -1.472514748e+00 3.68 -6.996268199e-01 -1.260749477e+00 -1.431864011e+00 3.70 -6.717889598e-01 -1.220095516e+00 -1.392603411e+00 3.72 -6.448442194e-01 -1.180781861e+00 -1.354631119e+00 3.74 -6.187836423e-01 -1.142558189e+00 -1.317890635e+00 3.76 -5.935968336e-01 -1.105343429e+00 -1.282328618e+00 3.78 -5.692717898e-01 -1.069129320e+00 -1.247891255e+00 3.80 -5.457948847e-01 -1.033907898e+00 -1.214524650e+00 3.82 -5.231518719e-01 -9.996711188e-01 -1.182175176e+00 3.84 -5.013266770e-01 -9.664104888e-01 -1.150789803e+00 3.86 -4.803020399e-01 -9.341167249e-01 -1.120316399e+00 3.88 -4.600596636e-01 -9.027794558e-01 -1.090704007e+00 3.90 -4.405803768e-01 -8.723869714e-01 -1.061903098e+00 3.92 -4.218443046e-01 -8.429260284e-01 -1.033865800e+00 3.94 -4.038310374e-01 -8.143817152e-01 -1.006546114e+00 3.96 -3.865197956e-01 -7.867373787e-01 -9.799000914e-01 3.98 -3.698895825e-01 -7.599746113e-01 -9.538860034e-01 4.00 -3.539193234e-01 -7.340732966e-01 -9.284644805e-01 4.02 -3.385879868e-01 -7.090117083e-01 -9.035986301e-01 4.04 -3.238746888e-01 -6.847666557e-01 -8.792541300e-01 4.06 -3.097580790e-01 -6.613136697e-01 -8.553971368e-01 4.08 -2.962182664e-01 -6.386272197e-01 -8.320000503e-01 4.10 -2.832356294e-01 -6.166884232e-01 -8.090372955e-01 4.12 -2.707905281e-01 -5.954667121e-01 -7.864858381e-01 4.14 -2.588637286e-01 -5.749291073e-01 -7.643246996e-01 4.16 -2.474364135e-01 -5.550485710e-01 -7.425355338e-01 4.18 -2.364901841e-01 -5.357982368e-01 -7.211025524e-01 4.20 -2.260070572e-01 -5.171516439e-01 -7.000124307e-01 4.22 -2.159694582e-01 -4.990829511e-01 -6.792541929e-01 4.24 -2.064074928e-01 -4.815671251e-01 -6.588190799e-01 4.26 -1.972813909e-01 -4.645801014e-01 -6.387004026e-01 4.28 -1.885338838e-01 -4.481173843e-01 -6.189126831e-01 4.30 -1.801519867e-01 -4.321541023e-01 -5.995428453e-01 4.32 -1.721226181e-01 -4.166492108e-01 -5.804581815e-01 4.34 -1.644326579e-01 -4.015838927e-01 -5.616615456e-01 4.36 -1.570690057e-01 -3.869410333e-01 -5.431566454e-01 4.38 -1.500186377e-01 -3.727047234e-01 -5.249478809e-01 4.40 -1.432686622e-01 -3.588602280e-01 -5.070401893e-01 4.42 -1.368063722e-01 -3.453940450e-01 -4.894388942e-01 4.44 -1.306192948e-01 -3.322938532e-01 -4.721495614e-01 4.46 -1.246952372e-01 -3.195484480e-01 -4.551778618e-01 4.48 -1.190223281e-01 -3.071476685e-01 -4.385294457e-01 4.50 -1.135890543e-01 -2.951690234e-01 -4.222098264e-01 4.52 -1.083842931e-01 -2.835293467e-01 -4.062242785e-01 4.54 -1.033980209e-01 -2.721887392e-01 -3.905777467e-01 4.56 -9.862146544e-02 -2.611492904e-01 -3.752747707e-01 4.58 -9.404208268e-02 -2.504002643e-01 -3.603194213e-01 4.60 -8.965060746e-02 -2.399390095e-01 -3.457152519e-01 4.62 -8.543824093e-02 -2.297628912e-01 -3.314652615e-01 4.64 -8.139665372e-02 -2.198692807e-01 -3.175718705e-01 4.66 -7.751798466e-02 -2.102555454e-01 -3.040369075e-01 4.68 -7.379461208e-02 -2.009190385e-01 -2.908616059e-01 4.70 -7.023045073e-02 -1.918570893e-01 -2.780466098e-01 4.72 -6.681055655e-02 -1.830669922e-01 -2.655919870e-01 4.74 -6.352419748e-02 -1.745459973e-01 -2.535099169e-01 4.76 -6.036607452e-02 -1.662912997e-01 -2.417853138e-01 4.78 -5.733122684e-02 -1.583000295e-01 -2.304161679e-01 4.80 -5.441501586e-02 -1.505692427e-01 -2.194006889e-01 4.82 -5.161310754e-02 -1.430959112e-01 -2.087366200e-01 4.84 -4.892145312e-02 -1.358769142e-01 -1.984212702e-01 4.86 -4.633626878e-02 -1.289090300e-01 -1.884515458e-01 4.88 -4.385401475e-02 -1.221889284e-01 -1.788239807e-01 4.90 -4.147137403e-02 -1.157131639e-01 -1.695347648e-01 4.92 -3.918523116e-02 -1.094781693e-01 -1.605797699e-01 4.94 -3.700083924e-02 -1.034802518e-01 -1.519545732e-01 4.96 -3.505204182e-02 -9.771538662e-02 -1.436544790e-01 4.98 -3.316852747e-02 -9.217896969e-02 -1.356745366e-01 5.00 -3.135064586e-02 -8.686790809e-02 -1.280095360e-01 5.02 -2.959838954e-02 -8.177796160e-02 -1.206540318e-01 5.04 -2.791159751e-02 -7.690475726e-02 -1.136024634e-01 5.06 -2.628995956e-02 -7.224379141e-02 -1.068490057e-01 5.08 -2.473302134e-02 -6.779043301e-02 -1.003876434e-01 5.10 -2.324019011e-02 -6.353992811e-02 -9.421218066e-02 5.12 -2.181074092e-02 -5.948740557e-02 -8.831624997e-02 5.14 -2.044382353e-02 -5.562788396e-02 -8.269332112e-02 5.16 -1.913846961e-02 -5.195627942e-02 -7.733671050e-02 5.18 -1.789360039e-02 -4.846741459e-02 -7.224081491e-02 5.20 -1.670803471e-02 -4.515602847e-02 -6.744740879e-02 5.22 -1.558049725e-02 -4.201678702e-02 -6.288990422e-02 5.24 -1.450962695e-02 -3.905026200e-02 -5.856321515e-02 5.26 -1.349398567e-02 -3.632031929e-02 -5.447359799e-02 5.28 -1.253206679e-02 -3.373450419e-02 -5.059941504e-02 5.30 -1.162230392e-02 -3.128867400e-02 -4.693454414e-02 5.32 -1.076307946e-02 -2.897850703e-02 -4.347256996e-02 5.34 -9.952733133e-03 -2.679956471e-02 -4.020689669e-02 5.36 -9.189570329e-03 -2.474731411e-02 -3.713078218e-02 5.38 -8.471870201e-03 -2.281714993e-02 -3.423737112e-02 5.40 -7.797893543e-03 -2.100441578e-02 -3.151972723e-02 5.42 -7.165890353e-03 -1.930442460e-02 -2.897086420e-02 5.44 -6.574107061e-03 -1.771247819e-02 -2.658377519e-02 5.46 -6.020793388e-03 -1.622388583e-02 -2.435146097e-02 5.48 -5.504208811e-03 -1.483398165e-02 -2.226695629e-02 5.50 -5.022628616e-03 -1.353814110e-02 -2.032335471e-02 5.52 -4.574349510e-03 -1.233179601e-02 -1.851383149e-02 5.54 -4.157694792e-03 -1.121080054e-02 -1.683166483e-02 5.56 -3.771019062e-03 -1.017039709e-02 -1.527025517e-02 5.58 -3.412712484e-03 -9.206192646e-03 -1.382314262e-02 5.60 -3.081204575e-03 -8.313980088e-03 -1.248402253e-02 5.62 -2.774967553e-03 -7.489665501e-03 -1.124675928e-02 5.64 -2.492519227e-03 -6.729276071e-03 -1.010539814e-02 5.66 -2.232425457e-03 -6.028966808e-03 -9.054175459e-03 5.68 -1.993302188e-03 -5.385026130e-03 -8.087527063e-03 5.70 -1.773817081e-03 -4.793880334e-03 -7.200095032e-03 5.72 -1.572902801e-03 -4.252097027e-03 -6.386732893e-03 5.74 -1.389141244e-03 -3.756387551e-03 -5.642347165e-03 5.76 -1.221296972e-03 -3.303608477e-03 -4.962380222e-03 5.78 -1.068254009e-03 -2.890762219e-03 -4.342367627e-03 5.80 -9.289587543e-04 -2.514996836e-03 -3.778029396e-03 5.82 -8.024109715e-04 -2.173605088e-03 -3.265302516e-03 5.84 -6.876599299e-04 -1.864022812e-03 -2.800338535e-03 5.86 -5.838070331e-04 -1.583826685e-03 -2.379500219e-03 5.88 -4.900048060e-04 -1.330731442e-03 -1.999357399e-03 5.90 -4.054557016e-04 -1.102586607e-03 -1.656682088e-03 5.92 -3.294107487e-04 -8.973728128e-04 -1.348442967e-03 5.94 -2.611680667e-04 -7.131977544e-04 -1.071799335e-03 5.96 -2.000712664e-04 -5.482918522e-04 -8.240946115e-04 5.98 -1.455077591e-04 -4.010036669e-04 -6.028494715e-04 6.00 -9.690699479e-05 -2.697951270e-04 -4.057546923e-04