# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = CuS3MgS # 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 7.080243595e+02 nan nan 0.92 6.392021577e+02 nan nan 0.94 5.748968563e+02 nan nan 0.96 5.156248978e+02 nan nan 0.98 4.615618456e+02 6.112433202e+02 nan 1.00 4.126516668e+02 5.600846480e+02 nan 1.02 3.686868527e+02 5.124868565e+02 6.489080488e+02 1.04 3.293665657e+02 4.684926202e+02 5.980543408e+02 1.06 2.943266223e+02 4.280093190e+02 5.509817887e+02 1.08 2.627109980e+02 3.896217410e+02 5.055983879e+02 1.10 2.340865841e+02 3.530027334e+02 4.614834863e+02 1.12 2.083222988e+02 3.185735691e+02 4.193628857e+02 1.14 1.852415652e+02 2.865680724e+02 3.796939286e+02 1.16 1.646434267e+02 2.570854279e+02 3.427368776e+02 1.18 1.463166707e+02 2.301281499e+02 3.086064778e+02 1.20 1.300496825e+02 2.056311580e+02 2.773119861e+02 1.22 1.156371161e+02 1.834838803e+02 2.487880698e+02 1.24 1.028842012e+02 1.635468881e+02 2.229184648e+02 1.26 9.160932794e+01 1.456642942e+02 1.995539629e+02 1.28 8.164538603e+01 1.296728529e+02 1.785259316e+02 1.30 7.284021849e+01 1.154085167e+02 1.596563426e+02 1.32 6.505646838e+01 1.027110451e+02 1.427650886e+02 1.34 5.817101472e+01 9.142712551e+01 1.276751955e+02 1.36 5.207415246e+01 8.141237423e+01 1.142164218e+02 1.38 4.666862191e+01 7.253249798e+01 1.022276250e+02 1.40 4.186856846e+01 6.466383941e+01 9.155819897e+01 1.42 3.759848637e+01 5.769347703e+01 8.206882004e+01 1.44 3.379218466e+01 5.151900819e+01 7.363168267e+01 1.46 3.039180053e+01 4.604811918e+01 6.613037318e+01 1.48 2.734687478e+01 4.119801544e+01 5.945948802e+01 1.50 2.461349829e+01 3.689476890e+01 5.352408099e+01 1.52 2.215353280e+01 3.307262674e+01 4.823900789e+01 1.54 1.993390614e+01 2.967330862e+01 4.352821156e+01 1.56 1.792597933e+01 2.664531627e+01 3.932398536e+01 1.58 1.610498250e+01 2.394327029e+01 3.556624071e+01 1.60 1.444951385e+01 2.152728184e+01 3.220179366e+01 1.62 1.294109743e+01 1.936236740e+01 2.918368593e+01 1.64 1.156379399e+01 1.741790845e+01 2.647054670e+01 1.66 1.030385945e+01 1.566715627e+01 2.402599850e+01 1.68 9.149446424e+00 1.408678298e+01 2.181811152e+01 1.70 8.090334905e+00 1.265647565e+01 1.981890444e+01 1.72 7.117603174e+00 1.135857168e+01 1.800389127e+01 1.74 6.223348739e+00 1.017773333e+01 1.635167311e+01 1.76 5.400557682e+00 9.100657331e+00 1.484357081e+01 1.78 4.643001574e+00 8.115817427e+00 1.346329668e+01 1.80 3.945146310e+00 7.213234820e+00 1.219666227e+01 1.82 3.302071369e+00 6.384245197e+00 1.103131831e+01 1.84 2.709398570e+00 5.621287745e+00 9.956524779e+00 1.86 2.163229038e+00 4.917761412e+00 8.962947802e+00 1.88 1.660077142e+00 4.267904316e+00 8.042480382e+00 1.90 1.196785499e+00 3.666687788e+00 7.188085053e+00 1.92 7.704751483e-01 3.109723159e+00 6.393655566e+00 1.94 3.785168288e-01 2.593179958e+00 5.653895621e+00 1.96 1.850573869e-02 2.113714328e+00 4.964212876e+00 1.98 -3.117609787e-01 1.668406267e+00 4.320626107e+00 2.00 -6.143042852e-01 1.254704757e+00 3.719684170e+00 2.02 -8.909811009e-01 8.703798434e-01 3.158395312e+00 2.04 -1.143500248e+00 5.134806819e-01 2.634165380e+00 2.06 -1.373436660e+00 1.822989208e-01 2.144743991e+00 2.08 -1.582245587e+00 -1.246673813e-01 1.688171441e+00 2.10 -1.771286930e+00 -4.087817042e-01 1.262677778e+00 2.12 -1.941843506e+00 -6.713306574e-01 8.665913550e-01 2.14 -2.095125985e+00 -9.135363562e-01 4.983211686e-01 2.16 -2.232276627e+00 -1.136559519e+00 1.563530664e-01 2.18 -2.354372843e+00 -1.341502332e+00 -1.607537309e-01 2.20 -2.462430573e+00 -1.529411193e+00 -4.543699710e-01 2.22 -2.557407509e+00 -1.701279332e+00 -7.257995624e-01 2.24 -2.640206151e+00 -1.858049313e+00 -9.762826216e-01 2.26 -2.711676723e+00 -2.000615428e+00 -1.206998399e+00 2.28 -2.772619935e+00 -2.129825983e+00 -1.419068071e+00 2.30 -2.823789615e+00 -2.246485481e+00 -1.613557404e+00 2.32 -2.865895210e+00 -2.351356706e+00 -1.791479318e+00 2.34 -2.899604158e+00 -2.445162716e+00 -1.953796324e+00 2.36 -2.925544148e+00 -2.528588744e+00 -2.101422856e+00 2.38 -2.944305258e+00 -2.602284014e+00 -2.235227509e+00 2.40 -2.956441998e+00 -2.666863477e+00 -2.356035168e+00 2.42 -2.962475238e+00 -2.722909460e+00 -2.464629048e+00 2.44 -2.962894042e+00 -2.770973253e+00 -2.561752647e+00 2.46 -2.958157417e+00 -2.811576612e+00 -2.648111603e+00 2.48 -2.948695959e+00 -2.845213196e+00 -2.724375479e+00 2.50 -2.934913426e+00 -2.872349946e+00 -2.791179459e+00 2.52 -2.917188226e+00 -2.893428387e+00 -2.849125976e+00 2.54 -2.895874829e+00 -2.908865883e+00 -2.898786263e+00 2.56 -2.871305107e+00 -2.919056826e+00 -2.940701835e+00 2.58 -2.843789602e+00 -2.924373771e+00 -2.975385906e+00 2.60 -2.813618735e+00 -2.925168523e+00 -3.003324737e+00 2.62 -2.781063942e+00 -2.921773168e+00 -3.024978931e+00 2.64 -2.746378758e+00 -2.914501057e+00 -3.040784664e+00 2.66 -2.709799845e+00 -2.903647747e+00 -3.051154861e+00 2.68 -2.671547960e+00 -2.889491896e+00 -3.056480315e+00 2.70 -2.631828876e+00 -2.872296112e+00 -3.057130766e+00 2.72 -2.590834256e+00 -2.852307771e+00 -3.053455914e+00 2.74 -2.548742473e+00 -2.829759788e+00 -3.045786402e+00 2.76 -2.505719398e+00 -2.804871355e+00 -3.034434739e+00 2.78 -2.461919133e+00 -2.777848641e+00 -3.019696191e+00 2.80 -2.417484717e+00 -2.748885467e+00 -3.001849626e+00 2.82 -2.372548781e+00 -2.718163938e+00 -2.981158319e+00 2.84 -2.327234183e+00 -2.685855049e+00 -2.957870718e+00 2.86 -2.281654592e+00 -2.652119268e+00 -2.932221183e+00 2.88 -2.235915052e+00 -2.617107077e+00 -2.904430674e+00 2.90 -2.190112514e+00 -2.580959502e+00 -2.874707422e+00 2.92 -2.144336330e+00 -2.543808607e+00 -2.843247559e+00 2.94 -2.098668731e+00 -2.505777970e+00 -2.810235721e+00 2.96 -2.053185269e+00 -2.466983127e+00 -2.775845620e+00 2.98 -2.007955243e+00 -2.427532008e+00 -2.740240590e+00 3.00 -1.963042094e+00 -2.387525337e+00 -2.703574108e+00 3.02 -1.918503780e+00 -2.347057025e+00 -2.665990285e+00 3.04 -1.874393130e+00 -2.306214532e+00 -2.627624336e+00 3.06 -1.830758183e+00 -2.265079219e+00 -2.588603028e+00 3.08 -1.787642492e+00 -2.223726679e+00 -2.549045104e+00 3.10 -1.745085432e+00 -2.182227056e+00 -2.509061687e+00 3.12 -1.703122471e+00 -2.140645335e+00 -2.468756662e+00 3.14 -1.661785436e+00 -2.099041636e+00 -2.428227042e+00 3.16 -1.621102758e+00 -2.057471477e+00 -2.387563314e+00 3.18 -1.581099708e+00 -2.015986032e+00 -2.346849767e+00 3.20 -1.541798610e+00 -1.974632370e+00 -2.306164808e+00 3.22 -1.503219050e+00 -1.933453689e+00 -2.265581256e+00 3.24 -1.465378065e+00 -1.892489531e+00 -2.225166627e+00 3.26 -1.428290324e+00 -1.851775987e+00 -2.184983401e+00 3.28 -1.391968298e+00 -1.811345894e+00 -2.145089277e+00 3.30 -1.356422415e+00 -1.771229015e+00 -2.105537417e+00 3.32 -1.321661209e+00 -1.731452217e+00 -2.066376680e+00 3.34 -1.287691457e+00 -1.692039632e+00 -2.027651833e+00 3.36 -1.254518307e+00 -1.653012815e+00 -1.989403774e+00 3.38 -1.222145397e+00 -1.614390885e+00 -1.951670142e+00 3.40 -1.190574966e+00 -1.576190663e+00 -1.914487500e+00 3.42 -1.159807959e+00 -1.538426805e+00 -1.877892172e+00 3.44 -1.129844119e+00 -1.501111915e+00 -1.841919514e+00 3.46 -1.100682078e+00 -1.464256662e+00 -1.806602054e+00 3.48 -1.072319435e+00 -1.427869882e+00 -1.771965609e+00 3.50 -1.044752837e+00 -1.391958676e+00 -1.738022220e+00 3.52 -1.017978044e+00 -1.356528497e+00 -1.704758654e+00 3.54 -9.919899950e-01 -1.321583235e+00 -1.672123548e+00 3.56 -9.667828637e-01 -1.287125287e+00 -1.640161355e+00 3.58 -9.423501157e-01 -1.253155628e+00 -1.608921256e+00 3.60 -9.186845560e-01 -1.219673865e+00 -1.578410894e+00 3.62 -8.957783742e-01 -1.186678290e+00 -1.548636044e+00 3.64 -8.736231863e-01 -1.154165923e+00 -1.519600727e+00 3.66 -8.522100724e-01 -1.122132543e+00 -1.491307321e+00 3.68 -8.315296114e-01 -1.090572716e+00 -1.463756666e+00 3.70 -8.115719135e-01 -1.059479803e+00 -1.436948163e+00 3.72 -7.923266493e-01 -1.028845968e+00 -1.410879876e+00 3.74 -7.737830778e-01 -9.986621619e-01 -1.385548620e+00 3.76 -7.559300721e-01 -9.689181008e-01 -1.360950059e+00 3.78 -7.387561432e-01 -9.396022223e-01 -1.337078784e+00 3.80 -7.222494638e-01 -9.107016230e-01 -1.313928404e+00 3.82 -7.063978895e-01 -8.822019726e-01 -1.291491621e+00 3.84 -6.911889811e-01 -8.540873987e-01 -1.269760308e+00 3.86 -6.766100248e-01 -8.263403367e-01 -1.248725583e+00 3.88 -6.626480472e-01 -7.989413350e-01 -1.228377879e+00 3.90 -6.492885919e-01 -7.718688054e-01 -1.208707010e+00 3.92 -6.365104456e-01 -7.450987025e-01 -1.189702237e+00 3.94 -6.242797052e-01 -7.186041104e-01 -1.171352326e+00 3.96 -6.125277343e-01 -6.923547086e-01 -1.153645608e+00 3.98 -6.010930485e-01 -6.663160748e-01 -1.136570032e+00 4.00 -5.896402053e-01 -6.404487661e-01 -1.120113219e+00 4.02 -5.776631681e-01 -6.147070920e-01 -1.104262511e+00 4.04 -5.648281855e-01 -5.890374500e-01 -1.089005012e+00 4.06 -5.518677585e-01 -5.633760248e-01 -1.074327642e+00 4.08 -5.413839708e-01 -5.376455380e-01 -1.060217165e+00 4.10 -5.342940918e-01 -5.117505332e-01 -1.046660239e+00 4.12 -5.276694148e-01 -4.855665992e-01 -1.033643442e+00 4.14 -5.214466350e-01 -4.587417600e-01 -1.021153312e+00 4.16 -5.156099569e-01 -4.300499036e-01 -1.009176374e+00 4.18 -5.101438382e-01 -3.964740031e-01 -9.976991707e-01 4.20 -5.050330205e-01 -3.504008354e-01 -9.867082868e-01 4.22 -5.002625566e-01 -2.593417736e-01 -9.761903745e-01 4.24 -4.958178344e-01 -4.706067218e-02 -9.661321753e-01 4.26 -4.916760894e-01 -8.692821290e-03 -9.565205401e-01 4.28 -4.876653651e-01 1.910253531e-02 -9.473424477e-01 4.30 -4.832675598e-01 4.010084889e-02 -9.385850212e-01 4.32 -4.775556097e-01 5.497657039e-02 -9.302355433e-01 4.34 -4.690860418e-01 6.392321225e-02 -9.222814693e-01 4.36 -4.556505348e-01 7.156647866e-02 -9.147104392e-01 4.38 -4.337796373e-01 7.883606905e-02 -9.075102882e-01 4.40 -3.978408695e-01 8.574667867e-02 -9.006690559e-01 4.42 -3.385779723e-01 9.231232503e-02 -8.941749941e-01 4.44 -2.424694256e-01 9.854639926e-02 -8.880165740e-01 4.46 -1.221167906e-01 1.044617112e-01 -8.821824916e-01 4.48 -1.043751975e-01 1.100705293e-01 -8.766616726e-01 4.50 -1.012351869e-01 1.153846154e-01 -8.714432766e-01 4.52 -9.818844421e-02 1.204152568e-01 -8.665166994e-01 4.54 -9.523227016e-02 1.251732936e-01 -8.618715761e-01 4.56 -9.236403929e-02 1.296691447e-01 -8.574977818e-01 4.58 -8.958119832e-02 1.339128303e-01 -8.533854332e-01 4.60 -8.688126434e-02 1.379139928e-01 -8.495248883e-01 4.62 -8.426182319e-02 1.416819158e-01 -8.459067464e-01 4.64 -8.172052773e-02 1.452255413e-01 -8.425218471e-01 4.66 -7.925509621e-02 1.485534858e-01 -8.393612694e-01 4.68 -7.686331066e-02 1.516740552e-01 -8.364163295e-01 4.70 -7.454301523e-02 1.545952579e-01 -8.336785795e-01 4.72 -7.229211468e-02 1.573248181e-01 -8.311398043e-01 4.74 -7.010857281e-02 1.598701870e-01 -8.287920195e-01 4.76 -6.798877532e-02 1.622313835e-01 -8.266236167e-01 4.78 -6.589817197e-02 1.642662593e-01 -8.245467524e-01 4.80 -6.373446802e-02 1.654927404e-01 -8.222833930e-01 4.82 -6.133271237e-02 1.650654377e-01 -8.192954594e-01 4.84 -5.847660728e-02 1.618131587e-01 -8.145939717e-01 4.86 -5.490987084e-02 1.543432671e-01 -8.062653269e-01 4.88 -5.034950374e-02 1.412582474e-01 -7.905504746e-01 4.90 -4.450594897e-02 1.215358520e-01 -7.603929289e-01 4.92 -3.712295843e-02 9.511935989e-02 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