# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Zope-R-R-Mishin-Y--Ti-Al # implementation = 2003--Zope-R-R--Ti-Al--LAMMPS--ipr1 # composition = Ti # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 4.801922213e+02 nan 0.84 nan nan nan nan nan nan nan nan 4.511580317e+02 nan 0.86 nan nan nan nan nan nan nan nan 4.248478956e+02 nan 0.88 nan nan nan nan nan 3.625676329e+02 nan nan 4.009823421e+02 nan 0.90 nan nan nan nan nan 3.438646341e+02 nan nan 3.793241282e+02 nan 0.92 nan nan nan nan nan 3.269724728e+02 nan nan 3.596591148e+02 nan 0.94 nan nan nan nan nan 3.116976731e+02 nan nan 3.417782319e+02 nan 0.96 nan nan nan nan nan 2.978675443e+02 nan nan 3.254784039e+02 nan 0.98 nan nan nan nan nan 2.853388503e+02 nan nan 3.105844644e+02 nan 1.00 nan nan nan 4.928488923e+02 4.929789785e+02 2.740080004e+02 nan nan 2.969590220e+02 3.697723961e+02 1.02 nan 3.497713556e+02 nan 4.675778221e+02 4.676390525e+02 2.637935275e+02 3.554518751e+02 nan 2.844877599e+02 3.525359261e+02 1.04 nan 3.341061662e+02 nan 4.443673315e+02 4.443246875e+02 2.546189388e+02 3.393570840e+02 nan 2.730586256e+02 3.366838562e+02 1.06 nan 3.196678035e+02 nan 4.230526811e+02 4.229060834e+02 2.463699442e+02 3.245765428e+02 nan 2.625580063e+02 3.220499844e+02 1.08 nan 3.063124997e+02 nan 4.034557272e+02 4.032412867e+02 2.388868665e+02 3.109753262e+02 nan 2.528944712e+02 3.085264230e+02 1.10 nan 2.939532834e+02 nan 3.853923498e+02 3.851640376e+02 2.320161948e+02 2.984212078e+02 nan 2.440179763e+02 2.960356682e+02 1.12 nan 2.825348702e+02 nan 3.686925733e+02 3.685040726e+02 2.256569260e+02 2.868032178e+02 nan 2.359049175e+02 2.844897402e+02 1.14 3.533057534e+02 2.720016037e+02 3.305904601e+02 3.532120787e+02 3.531066217e+02 2.197648846e+02 2.760253392e+02 3.370559032e+02 2.285298125e+02 2.737912527e+02 1.16 3.387763928e+02 2.622868701e+02 3.175343826e+02 3.388409228e+02 3.388434471e+02 2.143293585e+02 2.660005927e+02 3.234619315e+02 2.218431530e+02 2.638642930e+02 1.18 3.253014533e+02 2.533199292e+02 3.053662250e+02 3.254985794e+02 3.256081394e+02 2.093445170e+02 2.566566649e+02 3.108858075e+02 2.157743069e+02 2.546821902e+02 1.20 3.128355604e+02 2.450276692e+02 2.940459495e+02 3.131138618e+02 3.133021535e+02 2.047941573e+02 2.479501395e+02 2.992736552e+02 2.102502502e+02 2.462528271e+02 1.22 3.013138394e+02 2.373418033e+02 2.835257574e+02 3.016099899e+02 3.018315817e+02 2.006505961e+02 2.398702149e+02 2.885507554e+02 2.052092044e+02 2.385670752e+02 1.24 2.906595453e+02 2.302077812e+02 2.737418404e+02 2.909098948e+02 2.911177186e+02 1.968761126e+02 2.324195017e+02 2.786303803e+02 2.006034496e+02 2.315709046e+02 1.26 2.807921922e+02 2.235805391e+02 2.646270727e+02 2.809431769e+02 2.811007293e+02 1.934285708e+02 2.255906617e+02 2.694209558e+02 1.963936588e+02 2.251710019e+02 1.28 2.716273604e+02 2.174160618e+02 2.561254668e+02 2.716501016e+02 2.717377720e+02 1.855569504e+02 2.193538636e+02 2.608346599e+02 1.925422972e+02 2.192659672e+02 1.30 2.630783633e+02 2.116727884e+02 2.481980415e+02 2.629799342e+02 2.629944074e+02 1.678340922e+02 2.136563457e+02 2.527964642e+02 1.890140258e+02 2.137819061e+02 1.32 2.550644629e+02 2.063186021e+02 2.408151875e+02 2.548859792e+02 2.548357829e+02 1.475779030e+02 2.084358203e+02 2.452483588e+02 1.847597106e+02 2.086835510e+02 1.34 2.475198030e+02 2.013322080e+02 2.339416527e+02 2.473202274e+02 2.472215775e+02 1.293326628e+02 2.036330139e+02 2.381493221e+02 1.699848144e+02 2.039579122e+02 1.36 2.404023061e+02 1.966991272e+02 2.275292523e+02 2.402359707e+02 2.401095891e+02 1.134115455e+02 1.991973564e+02 2.314722445e+02 1.497390371e+02 1.995988257e+02 1.38 2.336920242e+02 1.924051810e+02 2.215235627e+02 2.335922260e+02 2.334603677e+02 9.947413194e+01 1.950917822e+02 2.251990551e+02 1.305711172e+02 1.955954773e+02 1.40 2.273811429e+02 1.884330687e+02 2.158780476e+02 2.273559671e+02 2.272396969e+02 8.726073012e+01 1.912947905e+02 2.193161354e+02 1.141576948e+02 1.919262625e+02 1.42 2.214624702e+02 1.847656089e+02 2.105660688e+02 2.215015080e+02 2.214188978e+02 7.654723815e+01 1.877947643e+02 2.138114185e+02 1.000492321e+02 1.885603010e+02 1.44 2.159242662e+02 1.813893306e+02 2.055800760e+02 2.160083138e+02 2.159729380e+02 6.713434811e+01 1.845827584e+02 2.086731834e+02 8.785680711e+01 1.854653330e+02 1.46 2.107510723e+02 1.771598021e+02 2.009221873e+02 2.108595789e+02 2.108782087e+02 5.884793402e+01 1.803767511e+02 2.038895181e+02 7.727202128e+01 1.793527187e+02 1.48 2.059265805e+02 1.626605944e+02 1.965942924e+02 2.060402309e+02 2.061106101e+02 5.153732402e+01 1.663647267e+02 1.994471014e+02 6.804438160e+01 1.637162038e+02 1.50 2.014359475e+02 1.423678486e+02 1.925925606e+02 2.015369919e+02 2.016472315e+02 4.507260225e+01 1.471633587e+02 1.953301559e+02 5.995711057e+01 1.447676268e+02 1.52 1.972646771e+02 1.227901344e+02 1.889059974e+02 1.973392721e+02 1.974701424e+02 3.934145163e+01 1.286206039e+02 1.915202513e+02 5.282212934e+01 1.272279938e+02 1.54 1.933963464e+02 1.058812887e+02 1.855148165e+02 1.934369279e+02 1.935660743e+02 3.425663706e+01 1.126236456e+02 1.879964234e+02 4.648598612e+01 1.120506080e+02 1.56 1.898107457e+02 9.137656686e+01 1.823929819e+02 1.898173841e+02 1.899243495e+02 2.975344224e+01 9.885622030e+01 1.847368564e+02 4.082990685e+01 9.890140748e+01 1.58 1.864851777e+02 7.895330849e+01 1.795144416e+02 1.864655924e+02 1.865361664e+02 2.577741180e+01 8.698609896e+01 1.817215710e+02 3.576404947e+01 8.749475601e+01 1.60 1.833980966e+02 6.829765592e+01 1.714663145e+02 1.833645195e+02 1.833925098e+02 2.227826523e+01 7.672339569e+01 1.786246327e+02 3.121910802e+01 7.757965203e+01 1.62 1.805328669e+02 5.912712980e+01 1.549729245e+02 1.804966286e+02 1.804830332e+02 1.920810482e+01 6.781974230e+01 1.673375092e+02 2.713865762e+01 6.892801157e+01 1.64 1.752512016e+02 5.121272191e+01 1.361916612e+02 1.753546475e+02 1.755764769e+02 1.652078866e+01 6.006183567e+01 1.495458336e+02 2.347553559e+01 6.133727627e+01 1.66 1.609338251e+02 4.437712580e+01 1.191065123e+02 1.611938532e+02 1.618932345e+02 1.417239057e+01 5.326449735e+01 1.309674007e+02 2.019035042e+01 5.463248019e+01 1.68 1.427105699e+02 3.847997038e+01 1.041721963e+02 1.430731055e+02 1.440353663e+02 1.212123133e+01 4.726762130e+01 1.145202151e+02 1.725088638e+01 4.866261483e+01 1.70 1.251588794e+02 3.340415157e+01 9.110575861e+01 1.255803894e+02 1.265130426e+02 1.032813650e+01 4.193684901e+01 1.001966329e+02 1.463109633e+01 4.330236686e+01 1.72 1.097359848e+02 2.904463321e+01 7.966751085e+01 1.102114655e+02 1.110285403e+02 8.757536292e+00 3.716321428e+01 8.776987275e+01 1.230878956e+01 3.845298427e+01 1.74 9.625837800e+01 2.530141466e+01 6.965520581e+01 9.676151484e+01 9.742286291e+01 7.378486891e+00 3.286135266e+01 7.702791936e+01 1.026237051e+01 3.403823442e+01 1.76 8.454503478e+01 2.207845399e+01 6.089811057e+01 8.502561969e+01 8.551054566e+01 6.164741202e+00 2.896637552e+01 6.775862607e+01 8.468175526e+00 3.000074018e+01 1.78 7.441361668e+01 1.928582904e+01 5.324902380e+01 7.481341050e+01 7.511666415e+01 5.094321886e+00 2.542976915e+01 5.974794988e+01 6.899538320e+00 2.629800210e+01 1.80 6.566735833e+01 1.684351921e+01 4.658628956e+01 6.593752807e+01 6.606751169e+01 4.149535299e+00 2.221689948e+01 5.279049182e+01 5.528873390e+00 2.290030874e+01 1.82 5.809915846e+01 1.468465121e+01 4.080803498e+01 5.821337504e+01 5.819037187e+01 3.315891330e+00 1.930226572e+01 4.670238882e+01 4.330518939e+00 1.978849012e+01 1.84 5.150689430e+01 1.275677673e+01 3.581912789e+01 5.146546759e+01 5.131827764e+01 2.580431544e+00 1.666487096e+01 4.133065937e+01 3.282039870e+00 1.695105490e+01 1.86 4.571111892e+01 1.102093210e+01 3.152341339e+01 4.553687928e+01 4.529836737e+01 1.930798127e+00 1.428519153e+01 3.655610533e+01 2.364646532e+00 1.438095471e+01 1.88 4.056613388e+01 9.449105411e+00 2.782195869e+01 4.029590589e+01 3.999894152e+01 1.355319972e+00 1.214377727e+01 3.228961725e+01 1.562745933e+00 1.207160746e+01 1.90 3.596226632e+01 8.021482078e+00 2.461729775e+01 3.563751223e+01 3.531224201e+01 8.435294368e-01 1.022126016e+01 2.846527325e+01 8.629870745e-01 1.001391360e+01 1.92 3.182117302e+01 6.723937977e+00 2.181977063e+01 3.148066800e+01 3.115325230e+01 3.865309334e-01 8.498843186e+00 2.503303681e+01 2.532809627e-01 8.194876858e+00 1.94 2.808765040e+01 5.545853591e+00 1.935239916e+01 2.776332007e+01 2.745562409e+01 -2.287798076e-02 6.958723177e+00 2.195294374e+01 -2.778217036e-01 6.597456643e+00 1.96 2.472170985e+01 4.478529050e+00 1.715323951e+01 2.443697958e+01 2.416646743e+01 -3.903902858e-01 5.584203072e+00 1.919218434e+01 -7.410622139e-01 5.201720543e+00 1.98 2.169250525e+01 3.514121934e+00 1.517512361e+01 2.146222356e+01 2.124162287e+01 -7.205809030e-01 4.359700727e+00 1.672252101e+01 -1.146166224e+00 3.986699643e+00 2.00 1.897353738e+01 2.644923474e+00 1.338345738e+01 1.880494764e+01 1.864183651e+01 -1.017305275e+00 3.271403762e+00 1.451820801e+01 -1.501691997e+00 2.932046545e+00 2.02 1.653993657e+01 1.862845401e+00 1.175308952e+01 1.643398512e+01 1.633058883e+01 -1.283998305e+00 2.307554007e+00 1.255483906e+01 -1.814957913e+00 2.018901260e+00 2.04 1.436790199e+01 1.159257978e+00 1.026508141e+01 1.432032807e+01 1.427368929e+01 -1.523840378e+00 1.457652894e+00 1.080875322e+01 -2.092053049e+00 1.229959278e+00 2.06 1.243456182e+01 5.251490831e-01 8.904028747e+00 1.243703163e+01 1.243974600e+01 -1.739790462e+00 7.118112622e-01 9.257067534e+00 -2.337914512e+00 5.493985488e-01 2.08 1.071829877e+01 -4.844673237e-02 7.656677525e+00 1.075985240e+01 1.080144461e+01 -1.934549831e+00 6.043561481e-02 7.878299333e+00 -2.556520262e+00 -3.696785901e-02 2.10 9.197890279e+00 -5.698804370e-01 6.511229782e+00 9.266546171e+00 9.335203994e+00 -2.110451566e+00 -5.058254258e-01 6.652322685e+00 -2.751115835e+00 -5.422193844e-01 2.12 7.851803073e+00 -1.046341783e+00 5.457090635e+00 7.936037470e+00 8.020271866e+00 -2.269353487e+00 -9.961327007e-01 5.560207325e+00 -2.924402108e+00 -9.786382651e-01 2.14 6.658316548e+00 -1.483481882e+00 4.485024202e+00 6.748214244e+00 6.838111939e+00 -2.412706675e+00 -1.419485050e+00 4.584379578e+00 -3.078670937e+00 -1.357561683e+00 2.16 5.596291008e+00 -1.885391072e+00 3.587286673e+00 5.684198563e+00 5.772106118e+00 -2.541671133e+00 -1.784610693e+00 3.708987906e+00 -3.215935700e+00 -1.688918349e+00 2.18 4.646242491e+00 -2.254867394e+00 2.757609181e+00 4.726900866e+00 4.807559241e+00 -2.657221554e+00 -2.099822155e+00 2.920235809e+00 -3.337946426e+00 -1.980807503e+00 2.20 3.791258826e+00 -2.593705686e+00 1.991067133e+00 3.861530118e+00 3.931801409e+00 -2.760226650e+00 -2.372847207e+00 2.206523714e+00 -3.446158777e+00 -2.239471341e+00 2.22 3.017422740e+00 -2.902988593e+00 1.283885660e+00 3.075792101e+00 3.134161463e+00 -2.851499720e+00 -2.610666153e+00 1.558316843e+00 -3.541759803e+00 -2.469560036e+00 2.24 2.313733947e+00 -3.183400785e+00 6.332239200e-01 2.359785886e+00 2.405837826e+00 -2.931828944e+00 -2.819391170e+00 9.678007781e-01 -3.625755113e+00 -2.674542132e+00 2.26 1.671668205e+00 -3.435503737e+00 3.694000560e-02 1.705668420e+00 1.739668634e+00 -3.001997516e+00 -3.004205310e+00 4.284651135e-01 -3.699025277e+00 -2.857130338e+00 2.28 1.084564879e+00 -3.659967760e+00 -5.066968876e-01 1.107184844e+00 1.129804810e+00 -3.062781127e+00 -3.169355639e+00 -6.527932433e-02 -3.762358773e+00 -3.019636799e+00 2.30 5.469942127e-01 -3.857714503e+00 -9.994064627e-01 5.591734903e-01 5.713527679e-01 -3.114911848e+00 -3.318176740e+00 -5.183919181e-01 -3.816506425e+00 -3.164224859e+00 2.32 5.421341268e-02 -4.029915849e+00 -1.443140016e+00 5.713016842e-02 6.004692416e-02 -3.159091808e+00 -3.453167857e+00 -9.353631441e-01 -3.862219254e+00 -3.293057892e+00 2.34 -3.982217581e-01 -4.177960634e+00 -1.840222809e+00 -4.031172780e-01 -4.080127979e-01 -3.196029246e+00 -3.576122588e+00 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