# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = Mg3Zn # 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 2.085136115e+02 nan nan 1.06 1.933006094e+02 nan nan 1.08 1.793503274e+02 nan nan 1.10 1.665474031e+02 nan nan 1.12 1.547875660e+02 1.746818701e+02 nan 1.14 1.439763696e+02 1.629117333e+02 nan 1.16 1.340281353e+02 1.520413872e+02 2.023064309e+02 1.18 1.248650471e+02 1.419944458e+02 1.888026423e+02 1.20 1.164163681e+02 1.327016109e+02 1.762882844e+02 1.22 1.086228944e+02 1.240999465e+02 1.646738401e+02 1.24 1.014616014e+02 1.161322468e+02 1.538863966e+02 1.26 9.487415303e+01 1.087464762e+02 1.438639127e+02 1.28 8.879854910e+01 1.018952739e+02 1.345515628e+02 1.30 8.314262207e+01 9.554098092e+01 1.258994768e+02 1.32 7.765946423e+01 8.965462459e+01 1.178614004e+02 1.34 7.236042631e+01 8.419604192e+01 1.103939456e+02 1.36 6.728438290e+01 7.912791617e+01 1.034562065e+02 1.38 6.245399942e+01 7.441626332e+01 9.700958709e+01 1.40 5.788054550e+01 7.003026514e+01 9.101773928e+01 1.42 5.356742809e+01 6.594205346e+01 8.544654732e+01 1.44 4.951271716e+01 6.212661114e+01 8.026433322e+01 1.46 4.571092228e+01 5.849971773e+01 7.534913131e+01 1.48 4.215419926e+01 5.497101162e+01 7.056861046e+01 1.50 3.883633555e+01 5.157480665e+01 6.597658898e+01 1.52 3.575171474e+01 4.834159735e+01 6.162053038e+01 1.54 3.288766974e+01 4.527704950e+01 5.751021017e+01 1.56 3.023118651e+01 4.238102775e+01 5.364638529e+01 1.58 2.776934277e+01 3.964971343e+01 5.002405050e+01 1.60 2.548950078e+01 3.707688219e+01 4.663439202e+01 1.62 2.337944219e+01 3.465486974e+01 4.346624017e+01 1.64 2.142745992e+01 3.237529324e+01 4.050713294e+01 1.66 1.962241706e+01 3.022957942e+01 3.774407953e+01 1.68 1.795378059e+01 2.820933811e+01 3.516409469e+01 1.70 1.641163526e+01 2.630661085e+01 3.275455890e+01 1.72 1.498668252e+01 2.451401836e+01 3.050343811e+01 1.74 1.367022855e+01 2.282482694e+01 2.839940097e+01 1.76 1.245416432e+01 2.123295241e+01 2.643188724e+01 1.78 1.133094058e+01 1.973291888e+01 2.459113116e+01 1.80 1.029353981e+01 1.831978865e+01 2.286815050e+01 1.82 9.335446554e+00 1.698907777e+01 2.125471272e+01 1.84 8.450617700e+00 1.573666933e+01 1.974328718e+01 1.86 7.633453042e+00 1.455873351e+01 1.832698958e+01 1.88 6.878767018e+00 1.345165983e+01 1.699952349e+01 1.90 6.181761837e+00 1.241200441e+01 1.575512199e+01 1.92 5.538002022e+00 1.143645221e+01 1.458849178e+01 1.94 4.943390643e+00 1.052179270e+01 1.349476119e+01 1.96 4.394147018e+00 9.664906402e+00 1.246943274e+01 1.98 3.886785880e+00 8.862759615e+00 1.150834070e+01 2.00 3.418097974e+00 8.112404450e+00 1.060761364e+01 2.02 2.985131820e+00 7.410982127e+00 9.763641816e+00 2.04 2.585176702e+00 6.755727726e+00 8.973049041e+00 2.06 2.215746683e+00 6.143975189e+00 8.232668723e+00 2.08 1.874565539e+00 5.573161830e+00 7.539523553e+00 2.10 1.559552626e+00 5.040831917e+00 6.890808436e+00 2.12 1.268809488e+00 4.544639148e+00 6.283876209e+00 2.14 1.000607222e+00 4.082348010e+00 5.716225726e+00 2.16 7.533738500e-01 3.651834113e+00 5.185491922e+00 2.18 5.256754154e-01 3.251083606e+00 4.689437514e+00 2.20 3.161977271e-01 2.878191837e+00 4.225946020e+00 2.22 1.237359344e-01 2.531361394e+00 3.793015835e+00 2.24 -5.281436575e-02 2.208899648e+00 3.388755128e+00 2.26 -2.144660144e-01 1.909215917e+00 3.011377368e+00 2.28 -3.621597490e-01 1.630818320e+00 2.659197322e+00 2.30 -4.967851991e-01 1.372309373e+00 2.330627386e+00 2.32 -6.191853490e-01 1.132379325e+00 2.024174150e+00 2.34 -7.301584405e-01 9.098015790e-01 1.738435125e+00 2.36 -8.304597763e-01 7.034291713e-01 1.472095546e+00 2.38 -9.208034507e-01 5.121912842e-01 1.223925234e+00 2.40 -1.001864010e+00 3.350898066e-01 9.927754669e-01 2.42 -1.074278065e+00 1.711959366e-01 7.775758428e-01 2.44 -1.138645849e+00 1.964683782e-02 5.773311305e-01 2.46 -1.195532745e+00 -1.203576501e-01 3.911180945e-01 2.48 -1.245470763e+00 -2.495582401e-01 2.180822969e-01 2.50 -1.288959996e+00 -3.686393657e-01 5.743488122e-02 2.52 -1.326470032e+00 -4.782323675e-01 -9.155078555e-02 2.54 -1.358441339e+00 -5.789219935e-01 -2.295475444e-01 2.56 -1.385286617e+00 -6.712566766e-01 -3.571886470e-01 2.58 -1.407392113e+00 -7.557518400e-01 -4.750715910e-01 2.60 -1.425118911e+00 -8.328910988e-01 -5.837588918e-01 2.62 -1.438804180e+00 -9.031274854e-01 -6.837789695e-01 2.64 -1.448762453e+00 -9.668848654e-01 -7.756273994e-01 2.66 -1.455287621e+00 -1.024561365e+00 -8.597712485e-01 2.68 -1.458654984e+00 -1.076533065e+00 -9.366538788e-01 2.70 -1.459122422e+00 -1.123155446e+00 -1.006696428e+00 2.72 -1.456931406e+00 -1.164764493e+00 -1.070298846e+00 2.74 -1.452307949e+00 -1.201677746e+00 -1.127840884e+00 2.76 -1.445463509e+00 -1.234195280e+00 -1.179683043e+00 2.78 -1.436595834e+00 -1.262600644e+00 -1.226167474e+00 2.80 -1.425889768e+00 -1.287161730e+00 -1.267618844e+00 2.82 -1.413517999e+00 -1.308131612e+00 -1.304345158e+00 2.84 -1.399641780e+00 -1.325749325e+00 -1.336638548e+00 2.86 -1.384411596e+00 -1.340240608e+00 -1.364776027e+00 2.88 -1.367967803e+00 -1.351818602e+00 -1.389020201e+00 2.90 -1.350441224e+00 -1.360684520e+00 -1.409619960e+00 2.92 -1.331953717e+00 -1.367028269e+00 -1.426811131e+00 2.94 -1.312618708e+00 -1.371029046e+00 -1.440817103e+00 2.96 -1.292541694e+00 -1.372855902e+00 -1.451849425e+00 2.98 -1.271820719e+00 -1.372668273e+00 -1.460108373e+00 3.00 -1.250546821e+00 -1.370616488e+00 -1.465783494e+00 3.02 -1.228804458e+00 -1.366842245e+00 -1.469054130e+00 3.04 -1.206671905e+00 -1.361479068e+00 -1.470089904e+00 3.06 -1.184221631e+00 -1.354652734e+00 -1.469051202e+00 3.08 -1.161520653e+00 -1.346481682e+00 -1.466089619e+00 3.10 -1.138630874e+00 -1.337077401e+00 -1.461348389e+00 3.12 -1.115609399e+00 -1.326544798e+00 -1.454962796e+00 3.14 -1.092508829e+00 -1.314982542e+00 -1.447060569e+00 3.16 -1.069377549e+00 -1.302483398e+00 -1.437762249e+00 3.18 -1.046259985e+00 -1.289134540e+00 -1.427181550e+00 3.20 -1.023196862e+00 -1.275017846e+00 -1.415425699e+00 3.22 -1.000225433e+00 -1.260210184e+00 -1.402595758e+00 3.24 -9.773797060e-01 -1.244783677e+00 -1.388786930e+00 3.26 -9.546906507e-01 -1.228805956e+00 -1.374088862e+00 3.28 -9.321863963e-01 -1.212340404e+00 -1.358585916e+00 3.30 -9.098924175e-01 -1.195446386e+00 -1.342357443e+00 3.32 -8.878317095e-01 -1.178179461e+00 -1.325478036e+00 3.34 -8.660249529e-01 -1.160591592e+00 -1.308017773e+00 3.36 -8.444906686e-01 -1.142731342e+00 -1.290042449e+00 3.38 -8.232453643e-01 -1.124644056e+00 -1.271613795e+00 3.40 -8.023036719e-01 -1.106372043e+00 -1.252789691e+00 3.42 -7.816979549e-01 -1.087954736e+00 -1.233624363e+00 3.44 -7.620502255e-01 -1.069428858e+00 -1.214168578e+00 3.46 -7.442511882e-01 -1.050828567e+00 -1.194469819e+00 3.48 -7.247819707e-01 -1.032185601e+00 -1.174572465e+00 3.50 -7.054691969e-01 -1.013529413e+00 -1.154517952e+00 3.52 -6.865158009e-01 -9.948873024e-01 -1.134344928e+00 3.54 -6.679265136e-01 -9.762845313e-01 -1.114089406e+00 3.56 -6.497050323e-01 -9.577444450e-01 -1.093784905e+00 3.58 -6.318540990e-01 -9.392885798e-01 -1.073462581e+00 3.60 -6.143755745e-01 -9.209367671e-01 -1.053151362e+00 3.62 -5.972705078e-01 -9.027075947e-01 -1.032878065e+00 3.64 -5.805392016e-01 -8.846940974e-01 -1.012667514e+00 3.66 -5.641812728e-01 -8.672697092e-01 -9.925426518e-01 3.68 -5.481957098e-01 -8.499234659e-01 -9.725246423e-01 3.70 -5.325809265e-01 -8.323206702e-01 -9.526329732e-01 3.72 -5.173348119e-01 -8.149104444e-01 -9.328855490e-01 3.74 -5.024547775e-01 -7.977031837e-01 -9.132987822e-01 3.76 -4.879378006e-01 -7.807082378e-01 -8.938876787e-01 3.78 -4.737804661e-01 -7.639339747e-01 -8.746659191e-01 3.80 -4.599790044e-01 -7.473878417e-01 -8.556459363e-01 3.82 -4.465293270e-01 -7.310764230e-01 -8.368389887e-01 3.84 -4.334270603e-01 -7.150054940e-01 -8.182552301e-01 3.86 -4.206675767e-01 -6.991800733e-01 -7.999037756e-01 3.88 -4.082460233e-01 -6.836044708e-01 -7.817927648e-01 3.90 -3.961573492e-01 -6.682823347e-01 -7.639294209e-01 3.92 -3.843963307e-01 -6.532166945e-01 -7.463201077e-01 3.94 -3.729575943e-01 -6.384100027e-01 -7.289703825e-01 3.96 -3.618356389e-01 -6.238641736e-01 -7.118850477e-01 3.98 -3.510248555e-01 -6.095806206e-01 -6.950681984e-01 4.00 -3.405195461e-01 -5.955602903e-01 -6.785232681e-01 4.02 -3.303139411e-01 -5.818036963e-01 -6.622530721e-01 4.04 -3.204022150e-01 -5.683109499e-01 -6.462598482e-01 4.06 -3.107785011e-01 -5.550817893e-01 -6.305452959e-01 4.08 -3.014369057e-01 -5.421156076e-01 -6.151106123e-01 4.10 -2.923715201e-01 -5.294114788e-01 -5.999565276e-01 4.12 -2.835764322e-01 -5.169681825e-01 -5.850833375e-01 4.14 -2.750457374e-01 -5.047842270e-01 -5.704909343e-01 4.16 -2.667735480e-01 -4.928578716e-01 -5.561788364e-01 4.18 -2.587540021e-01 -4.811871466e-01 -5.421510229e-01 4.20 -2.509812719e-01 -4.697698733e-01 -5.290771185e-01 4.22 -2.434495711e-01 -4.586036819e-01 -5.201587582e-01 4.24 -2.361531612e-01 -4.476860289e-01 -5.149411402e-01 4.26 -2.290863579e-01 -4.370142132e-01 -5.020920842e-01 4.28 -2.222435366e-01 -4.265853913e-01 -4.892484237e-01 4.30 -2.156191370e-01 -4.163965913e-01 -4.766750734e-01 4.32 -2.092076679e-01 -4.064447270e-01 -4.643694651e-01 4.34 -2.030037106e-01 -3.967266094e-01 -4.523288539e-01 4.36 -1.970019228e-01 -3.872389597e-01 -4.405503352e-01 4.38 -1.911970417e-01 -3.779784192e-01 -4.290308600e-01 4.40 -1.855838860e-01 -3.689415603e-01 -4.177672495e-01 4.42 -1.801573589e-01 -3.601248960e-01 -4.067562085e-01 4.44 -1.749124498e-01 -3.515248890e-01 -3.959943386e-01 4.46 -1.698442357e-01 -3.431379597e-01 -3.854781503e-01 4.48 -1.649478830e-01 -3.349604948e-01 -3.752040739e-01 4.50 -1.602186481e-01 -3.269888540e-01 -3.651684705e-01 4.52 -1.556518788e-01 -3.192193770e-01 -3.553676418e-01 4.54 -1.512430141e-01 -3.116483901e-01 -3.457978394e-01 4.56 -1.469875856e-01 -3.042722118e-01 -3.364552735e-01 4.58 -1.428812167e-01 -2.970871583e-01 -3.273361208e-01 4.60 -1.389196234e-01 -2.900895489e-01 -3.184365326e-01 4.62 -1.350986138e-01 -2.832757101e-01 -3.097526413e-01 4.64 -1.314140876e-01 -2.766419805e-01 -3.012805674e-01 4.66 -1.278620363e-01 -2.701847144e-01 -2.930164255e-01 4.68 -1.244385419e-01 -2.639002858e-01 -2.849563297e-01 4.70 -1.211397768e-01 -2.577850916e-01 -2.770963994e-01 4.72 -1.179620028e-01 -2.518355544e-01 -2.694327637e-01 4.74 -1.149015701e-01 -2.460481262e-01 -2.619615663e-01 4.76 -1.119549166e-01 -2.404192898e-01 -2.546789694e-01 4.78 -1.091185667e-01 -2.349455621e-01 -2.475811577e-01 4.80 -1.063891303e-01 -2.296234959e-01 -2.406643419e-01 4.82 -1.037634365e-01 -2.244496817e-01 -2.339247620e-01 4.84 -1.019281603e-01 -2.194207494e-01 -2.273586903e-01 4.86 -1.063635113e-01 -2.145333702e-01 -2.209624337e-01 4.88 -1.057030914e-01 -2.097842573e-01 -2.147323370e-01 4.90 -4.017013440e-03 -2.051701680e-01 -2.086647842e-01 4.92 -1.710753625e-03 -2.006879038e-01 -2.027562015e-01 4.94 5.178457395e-04 -1.963343122e-01 -1.970030580e-01 4.96 2.670691279e-03 -1.921062867e-01 -1.914018686e-01 4.98 4.749650319e-03 -1.880007680e-01 -1.859491942e-01 5.00 6.756551513e-03 -1.840147442e-01 -1.806416441e-01 5.02 8.693185493e-03 -1.801452517e-01 -1.754758763e-01 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