# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe-Cr-H # implementation = 2022--Starikov-S--Fe-Cr-H--LAMMPS--ipr1 # composition = Cr # 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 6.073411083e+02 nan 0.80 nan nan nan nan nan nan nan nan 6.043794638e+02 nan 0.82 nan nan nan nan nan nan nan nan 6.019684332e+02 nan 0.84 nan nan nan nan nan 5.961849263e+02 nan nan 5.999621303e+02 nan 0.86 nan nan nan nan nan 5.944264063e+02 nan nan 5.982210624e+02 nan 0.88 nan nan nan nan nan 5.928666650e+02 nan nan 5.967208533e+02 nan 0.90 nan nan nan nan nan 5.914296139e+02 nan nan 5.953346339e+02 nan 0.92 nan nan nan nan nan 5.899441915e+02 nan nan 5.940544287e+02 nan 0.94 nan nan nan 6.104629684e+02 6.104460182e+02 5.887190053e+02 nan nan 5.928254970e+02 5.971238308e+02 0.96 nan 5.977331229e+02 nan 6.079766612e+02 6.078856730e+02 5.876796957e+02 5.951528091e+02 nan 5.918004335e+02 5.956592514e+02 0.98 nan 5.947154897e+02 nan 6.058057817e+02 6.056965328e+02 5.867504523e+02 5.938212375e+02 nan 5.909304183e+02 5.943952326e+02 1.00 nan 5.922866817e+02 nan 6.034944908e+02 6.034292127e+02 5.858985984e+02 5.928395721e+02 nan 5.903687747e+02 5.931522901e+02 1.02 nan 5.905081048e+02 nan 6.010104915e+02 6.010278397e+02 5.851510427e+02 5.920321229e+02 nan 5.901168934e+02 5.918792216e+02 1.04 nan 5.893368705e+02 nan 5.987413787e+02 5.988301280e+02 5.845112079e+02 5.912829480e+02 nan 5.901662499e+02 5.906711337e+02 1.06 nan 5.887022903e+02 nan 5.966890903e+02 5.968239739e+02 5.837784894e+02 5.904176270e+02 5.946248983e+02 5.904350809e+02 5.895097073e+02 1.08 5.946736789e+02 5.885331489e+02 5.923470622e+02 5.948545763e+02 5.949986474e+02 5.829699640e+02 5.894717146e+02 5.930505372e+02 5.908047021e+02 5.884246780e+02 1.10 5.931207877e+02 5.887237148e+02 5.907680798e+02 5.932461811e+02 5.933646965e+02 5.823085246e+02 5.885469674e+02 5.917250200e+02 5.913033300e+02 5.874223677e+02 1.12 5.918096387e+02 5.891477632e+02 5.894846929e+02 5.918426452e+02 5.918963504e+02 5.817826646e+02 5.876572835e+02 5.906201402e+02 5.918962151e+02 5.864962587e+02 1.14 5.907065390e+02 5.896642192e+02 5.884673499e+02 5.906294677e+02 5.905947167e+02 5.813550881e+02 5.867919928e+02 5.897024699e+02 5.925558315e+02 5.856091179e+02 1.16 5.897662715e+02 5.901396809e+02 5.876593481e+02 5.895951805e+02 5.894778896e+02 5.809828919e+02 5.859169222e+02 5.888709889e+02 5.931327893e+02 5.847552312e+02 1.18 5.889295960e+02 5.904597977e+02 5.870024278e+02 5.887073578e+02 5.885360323e+02 5.806335648e+02 5.849532779e+02 5.881041007e+02 5.936520344e+02 5.839814979e+02 1.20 5.881402310e+02 5.905763294e+02 5.864386270e+02 5.879223605e+02 5.877363762e+02 5.802899567e+02 5.838787238e+02 5.873515505e+02 5.940830467e+02 5.833004944e+02 1.22 5.873267424e+02 5.905194897e+02 5.859189738e+02 5.871563184e+02 5.869924058e+02 5.799508034e+02 5.828780533e+02 5.865584506e+02 5.943438431e+02 5.825865515e+02 1.24 5.864635695e+02 5.903093814e+02 5.853975781e+02 5.863695955e+02 5.862538109e+02 5.796153163e+02 5.819968307e+02 5.857087749e+02 5.943733674e+02 5.817735384e+02 1.26 5.856647994e+02 5.899579251e+02 5.848502509e+02 5.856561341e+02 5.856024711e+02 5.792756871e+02 5.812569896e+02 5.848922765e+02 5.940808623e+02 5.810737759e+02 1.28 5.849350345e+02 5.894742521e+02 5.842780822e+02 5.850068622e+02 5.850246775e+02 5.789311722e+02 5.806778728e+02 5.841464849e+02 5.934962473e+02 5.805129895e+02 1.30 5.842494265e+02 5.888782344e+02 5.836874525e+02 5.843971697e+02 5.844888944e+02 5.785904974e+02 5.802538459e+02 5.834883283e+02 5.927019052e+02 5.800939850e+02 1.32 5.836010054e+02 5.882045743e+02 5.830915610e+02 5.838066237e+02 5.839619740e+02 5.782682339e+02 5.799451657e+02 5.829074910e+02 5.917488503e+02 5.798063440e+02 1.34 5.830018623e+02 5.874935083e+02 5.825052371e+02 5.832275987e+02 5.834225592e+02 5.225508651e+02 5.797116224e+02 5.823843340e+02 5.907018308e+02 5.796186543e+02 1.36 5.824579376e+02 5.867594208e+02 5.819347622e+02 5.826622210e+02 5.828685825e+02 3.793029980e+02 5.795309521e+02 5.819055237e+02 5.896037503e+02 5.794861937e+02 1.38 5.819703317e+02 5.860220694e+02 5.813829287e+02 5.821217164e+02 5.823129361e+02 2.736898937e+02 5.793549233e+02 5.814617026e+02 5.884800369e+02 5.793730456e+02 1.40 5.815317788e+02 5.852899123e+02 5.808651702e+02 5.816177170e+02 5.817720319e+02 1.960170476e+02 5.791678933e+02 5.810522355e+02 5.873321884e+02 5.792599533e+02 1.42 5.811241728e+02 5.844816572e+02 5.803945874e+02 5.811528579e+02 5.812556821e+02 1.392650773e+02 5.790207054e+02 5.806714088e+02 5.491725135e+02 5.791367650e+02 1.44 5.807343492e+02 5.837050920e+02 5.799822752e+02 5.807233988e+02 5.807661016e+02 9.849732810e+01 5.788991962e+02 5.803161130e+02 4.173480327e+02 5.790050139e+02 1.46 5.803721524e+02 5.829867538e+02 5.796301210e+02 5.803306473e+02 5.803102685e+02 7.028311344e+01 5.787955047e+02 5.799934570e+02 3.154319889e+02 5.788736555e+02 1.48 5.800387609e+02 5.823263131e+02 5.793332389e+02 5.799741083e+02 5.798966272e+02 5.041199653e+01 5.787045697e+02 5.797065242e+02 2.378632580e+02 5.787357323e+02 1.50 5.797428799e+02 5.817156714e+02 5.789770243e+02 5.796562339e+02 5.795337837e+02 3.587201519e+01 5.786206937e+02 5.794559004e+02 1.788607504e+02 5.785848674e+02 1.52 5.794891636e+02 5.811491953e+02 5.786364319e+02 5.793810792e+02 5.792295787e+02 2.451364485e+01 5.785401717e+02 5.792356697e+02 1.324853602e+02 5.784150030e+02 1.54 5.792695556e+02 5.805847924e+02 5.783559473e+02 5.791445209e+02 5.789817903e+02 1.722656031e+01 5.784595059e+02 5.790369573e+02 9.888982102e+01 5.250272491e+02 1.56 5.790717204e+02 5.659868769e+02 5.781456518e+02 5.789413647e+02 5.787855528e+02 1.251505241e+01 5.783757747e+02 5.788571062e+02 7.353590765e+01 3.993979026e+02 1.58 5.788842019e+02 5.535687571e+02 5.780072283e+02 5.787648380e+02 5.786313025e+02 9.546551638e+00 4.984155625e+02 5.786923684e+02 5.434839367e+01 3.084949836e+02 1.60 5.787021566e+02 5.459575601e+02 5.779338842e+02 5.786085755e+02 5.785087236e+02 7.583671192e+00 3.956792954e+02 5.785410279e+02 3.994775551e+01 2.451510175e+02 1.62 5.785264329e+02 5.421934361e+02 5.779097042e+02 5.784688706e+02 5.784087534e+02 6.170844213e+00 3.111127851e+02 5.784015104e+02 2.920091029e+01 2.002847746e+02 1.64 5.783697014e+02 5.182507571e+02 5.779125806e+02 5.783484767e+02 5.783272021e+02 4.974145225e+00 2.427456853e+02 5.782791357e+02 2.120792760e+01 1.666777041e+02 1.66 5.782484727e+02 4.617819178e+02 5.779213073e+02 5.782547097e+02 5.782650395e+02 3.793409140e+00 1.890443569e+02 5.781828265e+02 1.522241637e+01 1.393280924e+02 1.68 5.781637633e+02 3.996135347e+02 5.779258487e+02 5.781897438e+02 5.782241088e+02 2.637857926e+00 1.476423327e+02 5.779987189e+02 1.075963962e+01 1.167610908e+02 1.70 5.781062011e+02 3.362413006e+02 5.779216394e+02 5.781478184e+02 5.782010904e+02 1.564797414e+00 1.166866812e+02 5.778213800e+02 7.453680131e+00 9.792784998e+01 1.72 5.780048741e+02 2.772558859e+02 5.778682008e+02 5.780604429e+02 5.781298083e+02 6.456976440e-01 9.396209708e+01 5.776608912e+02 4.920541100e+00 8.187967717e+01 1.74 5.777863945e+02 2.251131649e+02 5.729691445e+02 5.778565952e+02 5.779401835e+02 -9.063308413e-02 7.672393237e+01 5.774887804e+02 2.916784687e+00 6.815808538e+01 1.76 5.775847667e+02 1.797334902e+02 4.888549998e+02 5.776690185e+02 5.777636121e+02 -6.424495407e-01 6.296753603e+01 5.773461037e+02 1.390688359e+00 5.660434355e+01 1.78 5.774189030e+02 1.400921889e+02 4.239363101e+02 5.775119675e+02 5.776113233e+02 -1.040386933e+00 5.177179914e+01 5.772336258e+02 2.443104820e-01 4.674950703e+01 1.80 5.772880421e+02 1.052027146e+02 3.721633463e+02 5.773813279e+02 5.774761304e+02 -1.327600086e+00 4.236423382e+01 5.771450964e+02 -6.234151448e-01 3.803982794e+01 1.82 5.771870262e+02 7.483484565e+01 3.292776195e+02 5.772703222e+02 5.773508609e+02 -1.547802819e+00 3.435919049e+01 5.449255825e+02 -1.285927753e+00 3.021619141e+01 1.84 5.771102281e+02 4.944765076e+01 2.926651742e+02 5.576372816e+02 5.381587943e+02 -1.718344202e+00 2.765244555e+01 4.627863428e+02 -1.798310636e+00 2.324875800e+01 1.86 5.460028039e+02 2.973251269e+01 2.599734814e+02 5.002275093e+02 4.711168571e+02 -1.854424220e+00 2.203692458e+01 3.783850815e+02 -2.196652766e+00 1.717475289e+01 1.88 4.591270050e+02 1.593640704e+01 2.290317765e+02 4.251629273e+02 4.024212734e+02 -1.970284174e+00 1.719924872e+01 2.988515246e+02 -2.507232785e+00 1.209741483e+01 1.90 3.704259529e+02 7.200858506e+00 1.981054451e+02 3.507620593e+02 3.357260497e+02 -2.080749349e+00 1.295131582e+01 2.297686707e+02 -2.738663283e+00 8.116965846e+00 1.92 2.885663639e+02 2.157014515e+00 1.668470927e+02 2.817077775e+02 2.740727615e+02 -2.179140598e+00 9.208390284e+00 1.735199108e+02 -2.893290864e+00 5.100009308e+00 1.94 2.188105971e+02 -5.210386924e-01 1.359320993e+02 2.209055996e+02 2.190809262e+02 -2.252409877e+00 5.910565571e+00 1.298557931e+02 -2.975581001e+00 2.860538785e+00 1.96 1.632927518e+02 -1.858966497e+00 1.066385470e+02 1.704729332e+02 1.724884094e+02 -2.291713262e+00 3.111043578e+00 9.706308967e+01 -3.000681440e+00 1.222940990e+00 1.98 1.217804752e+02 -2.511158200e+00 7.999305532e+01 1.305837331e+02 1.345962689e+02 -2.294479017e+00 8.810957981e-01 7.286715659e+01 -2.991936602e+00 4.224629719e-02 2.00 9.186634905e+01 -2.838099669e+00 5.695261544e+01 9.982660954e+01 1.044237530e+02 -2.270160521e+00 -7.621384161e-01 5.480710276e+01 -2.962342177e+00 -8.376640762e-01 2.02 7.014468100e+01 -3.013724023e+00 3.831593353e+01 7.628362020e+01 8.073923629e+01 -2.173392225e+00 -1.877145215e+00 4.090095752e+01 -2.885754701e+00 -1.534137828e+00 2.04 5.375286499e+01 -3.121887055e+00 2.421575308e+01 5.808509014e+01 6.210586189e+01 -2.183254856e+00 -2.565296358e+00 2.989602976e+01 -2.828246868e+00 -2.101005167e+00 2.06 4.093396515e+01 -3.185342789e+00 1.417997459e+01 4.386722280e+01 4.733989064e+01 -2.289516410e+00 -2.956246809e+00 2.106097462e+01 -2.845128052e+00 -2.540948995e+00 2.08 3.064915834e+01 -3.201536519e+00 7.388247352e+00 3.255244164e+01 3.537600594e+01 -2.368889277e+00 -3.157616168e+00 1.405504275e+01 -2.907822746e+00 -2.851760513e+00 2.10 2.238917432e+01 -3.310397214e+00 3.069243951e+00 2.351548914e+01 2.559817902e+01 -2.422507923e+00 -3.247139122e+00 8.668056000e+00 -2.968110619e+00 -3.039683513e+00 2.12 1.559798467e+01 -3.473361457e+00 3.760967400e-01 1.622355167e+01 1.759415929e+01 -2.456498362e+00 -3.274684154e+00 4.651912274e+00 -3.021303440e+00 -3.137408941e+00 2.14 1.012618537e+01 -3.612197642e+00 -1.278616691e+00 1.043860856e+01 1.121052689e+01 -2.474122582e+00 -3.270812970e+00 1.784009442e+00 -3.066781702e+00 -3.172794710e+00 2.16 5.914935326e+00 -3.723848270e+00 -2.256470736e+00 6.016438700e+00 6.335736219e+00 -2.478874907e+00 -3.234875116e+00 -1.804258090e-01 -3.093635119e+00 -3.166614077e+00 2.18 2.771992817e+00 -3.812170859e+00 -2.784272963e+00 2.758465435e+00 2.780796535e+00 -2.473269542e+00 -3.160590065e+00 -1.482535168e+00 -3.094261479e+00 -3.135136433e+00 2.20 4.911711481e-01 -3.873343248e+00 -3.023521146e+00 4.363911116e-01 3.130855903e-01 -2.459016933e+00 -3.164381968e+00 -2.310647758e+00 -3.068107813e+00 -3.088352272e+00 2.22 -1.084171671e+00 -3.905267279e+00 -3.121874302e+00 -1.141642039e+00 -1.295427135e+00 -2.438144269e+00 -3.235898213e+00 -2.804658606e+00 -3.021206058e+00 -3.021335756e+00 2.24 -2.099437755e+00 -3.910007510e+00 -3.120161203e+00 -2.145986653e+00 -2.267475485e+00 -2.413629596e+00 -3.302383499e+00 -3.069675504e+00 -2.963291712e+00 -2.906672091e+00 2.26 -2.705425012e+00 -3.892661824e+00 -3.281459955e+00 -2.733843860e+00 -2.804048099e+00 -2.394744100e+00 -3.350882114e+00 -3.186485578e+00 -2.911529448e+00 -2.886294027e+00 2.28 -3.030872646e+00 -3.861888480e+00 -3.496190561e+00 -3.038957399e+00 -3.064264615e+00 -2.388569783e+00 -3.387603937e+00 -3.222009258e+00 -2.875642209e+00 -2.967789764e+00 2.30 -3.172508466e+00 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