# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Al-Awad-A-S-Batet-L-Sedano-L--Pb-Li # implementation = 2023--Al-Awad-A-S--Pb-Li--LAMMPS--ipr1 # composition = Li3Pb # 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 2023-10-24 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 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 9.779775902e+01 nan nan 1.30 9.136323118e+01 nan nan 1.32 8.533387653e+01 nan nan 1.34 7.971743129e+01 nan nan 1.36 7.437803022e+01 nan nan 1.38 6.947584994e+01 nan nan 1.40 6.482912618e+01 9.656331382e+01 nan 1.42 6.054366214e+01 nan nan 1.44 5.648423310e+01 8.503468735e+01 9.696443179e+01 1.46 5.273732400e+01 7.988042815e+01 9.114513888e+01 1.48 4.923589130e+01 7.504368922e+01 8.577542818e+01 1.50 4.585896199e+01 7.048381455e+01 8.072528949e+01 1.52 4.277435356e+01 6.615929377e+01 7.587811871e+01 1.54 3.986792100e+01 6.213211848e+01 7.141551349e+01 1.56 3.711617684e+01 5.836766399e+01 6.720011106e+01 1.58 3.455899144e+01 5.477832527e+01 6.319038446e+01 1.60 3.214449848e+01 5.142049620e+01 5.945920016e+01 1.62 2.987053865e+01 4.828132904e+01 5.593897733e+01 1.64 2.769679183e+01 4.530973153e+01 5.256414752e+01 1.66 2.567712084e+01 4.249795538e+01 4.943935061e+01 1.68 2.377534981e+01 3.983742584e+01 4.648291907e+01 1.70 2.197741961e+01 3.724576247e+01 4.368146685e+01 1.72 2.022400570e+01 3.487631038e+01 4.102775359e+01 1.74 1.861574545e+01 3.262755750e+01 3.845643584e+01 1.76 1.710828851e+01 3.048969021e+01 3.609945076e+01 1.78 1.568832127e+01 2.848122291e+01 3.385886028e+01 1.80 1.434632267e+01 2.658562047e+01 3.174267588e+01 1.82 1.302074456e+01 2.470058388e+01 2.968843926e+01 1.84 1.181312965e+01 2.298318866e+01 2.779702771e+01 1.86 1.068058474e+01 2.137122529e+01 2.600310920e+01 1.88 9.608087574e+00 1.984510490e+01 2.429575465e+01 1.90 8.590593758e+00 1.839907367e+01 2.266864307e+01 1.92 7.633805940e+00 1.702689063e+01 2.112199464e+01 1.94 6.723101805e+00 1.572322611e+01 1.959246387e+01 1.96 5.929020717e+00 1.445366808e+01 1.820158991e+01 1.98 5.202844400e+00 1.327821973e+01 1.687688054e+01 2.00 4.538223511e+00 1.213622780e+01 1.561331707e+01 2.02 3.925851870e+00 1.108066476e+01 1.440443153e+01 2.04 3.372233649e+00 1.007850512e+01 1.326471458e+01 2.06 2.863017049e+00 9.120500600e+00 1.218160036e+01 2.08 2.369380039e+00 8.203116294e+00 1.115894594e+01 2.10 1.949530404e+00 7.336644446e+00 1.008646132e+01 2.12 1.566351424e+00 6.556214324e+00 9.151959892e+00 2.14 1.216961168e+00 5.836729951e+00 8.255013928e+00 2.16 8.986989673e-01 5.173096848e+00 7.424286470e+00 2.18 6.090534995e-01 4.534589966e+00 6.655853181e+00 2.20 3.445775677e-01 3.932108525e+00 5.945529310e+00 2.22 1.044691663e-01 3.420259289e+00 5.291925197e+00 2.24 -1.319175996e-01 2.949009770e+00 4.689140656e+00 2.26 -3.294870389e-01 2.513885042e+00 4.129249429e+00 2.28 -5.092098726e-01 2.114888982e+00 3.594573631e+00 2.30 -6.734827446e-01 1.746712793e+00 3.121173571e+00 2.32 -8.185519850e-01 1.406575463e+00 2.684812499e+00 2.34 -9.488849756e-01 1.093651407e+00 2.283478332e+00 2.36 -1.067278345e+00 8.086107625e-01 1.913141936e+00 2.38 -1.174873426e+00 5.479192695e-01 1.570584485e+00 2.40 -1.272043331e+00 3.085471734e-01 1.252730952e+00 2.42 -1.359091047e+00 8.843936614e-02 9.597530120e-01 2.44 -1.437045091e+00 -1.145118854e-01 6.924692534e-01 2.46 -1.506723918e+00 -3.011783119e-01 4.463778761e-01 2.48 -1.570514438e+00 -4.730720395e-01 2.193726701e-01 2.50 -1.624534174e+00 -6.265401254e-01 1.148250651e-02 2.52 -1.672776383e+00 -7.795450538e-01 -1.976442627e-01 2.54 -1.715341012e+00 -9.061920816e-01 -3.716275696e-01 2.56 -1.752821892e+00 -1.021397367e+00 -5.312403900e-01 2.58 -1.785477857e+00 -1.126038774e+00 -6.782734246e-01 2.60 -1.813013429e+00 -1.220858368e+00 -8.129703603e-01 2.62 -1.835451592e+00 -1.306216639e+00 -9.373515143e-01 2.64 -1.853386880e+00 -1.382951815e+00 -1.049007853e+00 2.66 -1.868538007e+00 -1.453346011e+00 -1.151581825e+00 2.68 -1.882125829e+00 -1.517839301e+00 -1.245680503e+00 2.70 -1.893632573e+00 -1.576102698e+00 -1.331317670e+00 2.72 -1.901346701e+00 -1.625897711e+00 -1.407673391e+00 2.74 -1.904936983e+00 -1.670135467e+00 -1.476232432e+00 2.76 -1.907136344e+00 -1.710598967e+00 -1.537639082e+00 2.78 -1.907559925e+00 -1.746106592e+00 -1.592850850e+00 2.80 -1.906819195e+00 -1.777866782e+00 -1.642910355e+00 2.82 -1.903237345e+00 -1.805726052e+00 -1.688674554e+00 2.84 -1.897823086e+00 -1.829599407e+00 -1.739622497e+00 2.86 -1.890656308e+00 -1.849600746e+00 -1.776370517e+00 2.88 -1.881840708e+00 -1.866053082e+00 -1.807111156e+00 2.90 -1.871482805e+00 -1.879403020e+00 -1.833760321e+00 2.92 -1.860095621e+00 -1.892675916e+00 -1.856654997e+00 2.94 -1.848300695e+00 -1.901417539e+00 -1.876104926e+00 2.96 -1.836209255e+00 -1.908186509e+00 -1.892379063e+00 2.98 -1.823561683e+00 -1.912986843e+00 -1.905701562e+00 3.00 -1.809668095e+00 -1.917802409e+00 -1.916258664e+00 3.02 -1.794142092e+00 -1.918795582e+00 -1.923826188e+00 3.04 -1.778077460e+00 -1.917998971e+00 -1.929386428e+00 3.06 -1.762167575e+00 -1.915000285e+00 -1.932719734e+00 3.08 -1.746254594e+00 -1.909946958e+00 -1.934413285e+00 3.10 -1.730056349e+00 -1.903215878e+00 -1.934450767e+00 3.12 -1.713842082e+00 -1.895363211e+00 -1.932695398e+00 3.14 -1.697899183e+00 -1.886942123e+00 -1.928796831e+00 3.16 -1.682362859e+00 -1.878177286e+00 -1.923537856e+00 3.18 -1.666286272e+00 -1.868647859e+00 -1.917209537e+00 3.20 -1.647415949e+00 -1.857364072e+00 -1.909669096e+00 3.22 -1.628021501e+00 -1.845770970e+00 -1.901198334e+00 3.24 -1.607412245e+00 -1.833858702e+00 -1.891698566e+00 3.26 -1.585732947e+00 -1.821051507e+00 -1.881145880e+00 3.28 -1.561613424e+00 -1.806965146e+00 -1.869709769e+00 3.30 -1.538182209e+00 -1.792504306e+00 -1.857804022e+00 3.32 -1.514060995e+00 -1.777701687e+00 -1.845497243e+00 3.34 -1.489567864e+00 -1.763003889e+00 -1.832866635e+00 3.36 -1.462492381e+00 -1.748340018e+00 -1.818436685e+00 3.38 -1.438635711e+00 -1.733722861e+00 -1.803619184e+00 3.40 -1.414945411e+00 -1.719187523e+00 -1.788420366e+00 3.42 -1.391446929e+00 -1.704708077e+00 -1.772730329e+00 3.44 -1.368159804e+00 -1.690081432e+00 -1.758762051e+00 3.46 -1.345098833e+00 -1.674959462e+00 -1.744784366e+00 3.48 -1.322275070e+00 -1.658754990e+00 -1.730650124e+00 3.50 -1.299696688e+00 -1.640776891e+00 -1.716320829e+00 3.52 -1.277369745e+00 -1.622181032e+00 -1.701769723e+00 3.54 -1.255298876e+00 -1.602601638e+00 -1.686997891e+00 3.56 -1.233487942e+00 -1.582178775e+00 -1.671406010e+00 3.58 -1.211940659e+00 -1.561044129e+00 -1.654488781e+00 3.60 -1.190661225e+00 -1.538699017e+00 -1.636470320e+00 3.62 -1.169654972e+00 -1.516583918e+00 -1.617578196e+00 3.64 -1.148907606e+00 -1.494205446e+00 -1.597991683e+00 3.66 -1.128314183e+00 -1.471865393e+00 -1.577757490e+00 3.68 -1.107882127e+00 -1.449670236e+00 -1.556534288e+00 3.70 -1.087641428e+00 -1.427609496e+00 -1.534637775e+00 3.72 -1.067626546e+00 -1.405669834e+00 -1.512270649e+00 3.74 -1.047877607e+00 -1.383845224e+00 -1.489724272e+00 3.76 -1.026478158e+00 -1.360376561e+00 -1.465072226e+00 3.78 -1.007649314e+00 -1.339056243e+00 -1.443554905e+00 3.80 -9.891622119e-01 -1.317933951e+00 -1.422396067e+00 3.82 -9.709407303e-01 -1.297084523e+00 -1.401445945e+00 3.84 -9.525132024e-01 -1.276583650e+00 -1.379760730e+00 3.86 -9.342302936e-01 -1.256476813e+00 -1.358039268e+00 3.88 -9.162808934e-01 -1.236730574e+00 -1.336655646e+00 3.90 -8.987449190e-01 -1.217162137e+00 -1.315765477e+00 3.92 -8.816341961e-01 -1.190840621e+00 -1.295388232e+00 3.94 -8.637673689e-01 -1.172210725e+00 -1.275468994e+00 3.96 -8.474681563e-01 -1.153747415e+00 -1.255922822e+00 3.98 -8.314837535e-01 -1.135419724e+00 -1.236664641e+00 4.00 -8.157808586e-01 -1.117190154e+00 -1.217627369e+00 4.02 -7.937012310e-01 -1.099071927e+00 -1.198770741e+00 4.04 -7.792036486e-01 -1.081077810e+00 -1.179204463e+00 4.06 -7.649174692e-01 -1.063219858e+00 -1.160740197e+00 4.08 -7.508559635e-01 -1.045509380e+00 -1.142444098e+00 4.10 -7.370375523e-01 -1.027956883e+00 -1.124284075e+00 4.12 -7.234816363e-01 -1.010572029e+00 -1.106312711e+00 4.14 -7.102048124e-01 -9.933635927e-01 -1.088577384e+00 4.16 -6.975154605e-01 -9.763394278e-01 -1.071112194e+00 4.18 -6.811504719e-01 -9.595064390e-01 -1.053933645e+00 4.20 -6.687997178e-01 -9.428705726e-01 -1.037038882e+00 4.22 -6.567270244e-01 -9.264368203e-01 -1.020406618e+00 4.24 -6.449151759e-01 -9.102092449e-01 -1.004000710e+00 4.26 -6.333455850e-01 -8.941910274e-01 -9.877760679e-01 4.28 -6.220028082e-01 -8.783845416e-01 -9.716863717e-01 4.30 -6.108796674e-01 -8.627914581e-01 -9.556928482e-01 4.32 -5.999824847e-01 -8.474128806e-01 -9.397731062e-01 4.34 -5.893358295e-01 -8.322495200e-01 -9.140061126e-01 4.36 -5.789860545e-01 -8.173019080e-01 -8.988828200e-01 4.38 -5.690027888e-01 -8.025706548e-01 -8.838913814e-01 4.40 -5.593275913e-01 -7.880567546e-01 -8.691164974e-01 4.42 -5.495433799e-01 -7.737619423e-01 -8.546538768e-01 4.44 -5.397714795e-01 -7.596891062e-01 -8.405857981e-01 4.46 -5.302657071e-01 -7.458427600e-01 -8.269433683e-01 4.48 -5.211183739e-01 -7.322295792e-01 -8.136526494e-01 4.50 -5.122564647e-01 -7.188590052e-01 -8.004615913e-01 4.52 -5.028970638e-01 -7.053196922e-01 -7.863953743e-01 4.54 -4.945195625e-01 -6.924955177e-01 -7.732432087e-01 4.56 -4.864103182e-01 -6.799653054e-01 -7.602882809e-01 4.58 -4.785254963e-01 -6.677571493e-01 -7.475322538e-01 4.60 -4.708253544e-01 -6.502109875e-01 -7.349766258e-01 4.62 -4.632787642e-01 -6.392560796e-01 -7.226227164e-01 4.64 -4.558653415e-01 -6.287248313e-01 -7.104716514e-01 4.66 -4.485757145e-01 -6.185711920e-01 -6.985243485e-01 4.68 -4.414104112e-01 -6.083463452e-01 -6.867815026e-01 4.70 -4.343777981e-01 -5.977533300e-01 -6.752435724e-01 4.72 -4.274914556e-01 -5.858319779e-01 -6.639107674e-01 4.74 -4.207673228e-01 -5.755297293e-01 -6.527830362e-01 4.76 -4.142209011e-01 -5.655698861e-01 -6.418600570e-01 4.78 -4.078647536e-01 -5.559924628e-01 -6.311412292e-01 4.80 -4.017064908e-01 -5.467881726e-01 -6.206256685e-01 4.82 -3.957473823e-01 -5.379190433e-01 -6.103122038e-01 4.84 -3.899816898e-01 -5.293340308e-01 -6.001993783e-01 4.86 -3.843967631e-01 -5.209803347e-01 -5.902854535e-01 4.88 -3.789738960e-01 -5.128110749e-01 -5.805684184e-01 4.90 -3.736898888e-01 -5.047899415e-01 -5.710460025e-01 4.92 -3.685192164e-01 -4.968933878e-01 -5.617156946e-01 4.94 -3.634366511e-01 -4.891108866e-01 -5.525747673e-01 4.96 -3.584201423e-01 -4.814437283e-01 -5.436203080e-01 4.98 -3.534537064e-01 -4.739027916e-01 -5.348492561e-01 5.00 -3.477619861e-01 -4.665056728e-01 -5.262584491e-01 5.02 -3.429171107e-01 -4.592735146e-01 -5.178446755e-01 5.04 -3.381318822e-01 -4.522278294e-01 -5.096047376e-01 5.06 -3.334323590e-01 -4.453875666e-01 -5.015355227e-01 5.08 -3.288532105e-01 -4.387666282e-01 -4.936340857e-01 5.10 -3.244327572e-01 -4.323719918e-01 -4.858977415e-01 5.12 -3.202049324e-01 -4.262025535e-01 -4.783241696e-01 5.14 -3.161875295e-01 -4.202487599e-01 -4.709115307e-01 5.16 -3.123660504e-01 -4.144930497e-01 -4.636585970e-01 5.18 -3.086724243e-01 -4.089110838e-01 -4.565648953e-01 5.20 -3.049578131e-01 -4.034736944e-01 -4.496308660e-01 5.22 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-3.484880229e-01 5.58 -2.444172181e-01 -3.158898083e-01 -3.443787030e-01 5.60 -2.419190843e-01 -3.123235003e-01 -3.403839050e-01 5.62 -2.394755182e-01 -3.088313426e-01 -3.364857266e-01 5.64 -2.370856441e-01 -3.054114174e-01 -3.326687607e-01 5.66 -2.347486117e-01 -3.020618628e-01 -3.289209524e-01 5.68 -2.324635947e-01 -2.987808722e-01 -3.252339787e-01 5.70 -2.302297886e-01 -2.955666935e-01 -3.216032426e-01 5.72 -2.280464092e-01 -2.924176286e-01 -3.180275685e-01 5.74 -2.259126911e-01 -2.893320325e-01 -3.145086771e-01 5.76 -2.238278859e-01 -2.863083121e-01 -3.110505118e-01 5.78 -2.217912608e-01 -2.833449261e-01 -3.076584796e-01 5.80 -2.198020968e-01 -2.804403830e-01 -3.043386656e-01 5.82 -2.178596880e-01 -2.775932410e-01 -3.010970691e-01 5.84 -2.159633395e-01 -2.748021066e-01 -2.979389055e-01 5.86 -2.141123666e-01 -2.720656334e-01 -2.948680083e-01 5.88 -2.123060932e-01 -2.693825213e-01 -2.918863605e-01 5.90 -2.105438512e-01 -2.667515153e-01 -2.889937758e-01 5.92 -2.088249789e-01 -2.641714040e-01 -2.861877445e-01 5.94 -2.071488200e-01 -2.616410190e-01 -2.834634497e-01 5.96 -2.055147231e-01 -2.591592334e-01 -2.808139543e-01 5.98 -2.039220403e-01 -2.567249608e-01 -2.782305508e-01 6.00 -2.023701267e-01 -2.543371537e-01 -2.757032587e-01