# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr # implementation = 2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # composition = CrFe3 # 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 8.910752153e+03 nan nan 0.92 8.156463965e+03 nan nan 0.94 7.471939036e+03 nan nan 0.96 6.849453468e+03 nan nan 0.98 6.283348363e+03 nan nan 1.00 5.768372617e+03 8.267464477e+03 9.261272541e+03 1.02 5.297005571e+03 7.627854401e+03 8.556781761e+03 1.04 4.864811054e+03 7.042150557e+03 7.909008179e+03 1.06 4.470082386e+03 6.504739458e+03 7.313311224e+03 1.08 4.109040734e+03 6.010420079e+03 6.767512672e+03 1.10 3.777103839e+03 5.554490650e+03 6.266722120e+03 1.12 3.471591684e+03 5.135180480e+03 5.805933662e+03 1.14 3.190897605e+03 4.750824981e+03 5.381032517e+03 1.16 2.932739378e+03 4.397223035e+03 4.988318429e+03 1.18 2.694275961e+03 4.070685427e+03 4.624920313e+03 1.20 2.473279830e+03 3.768717660e+03 4.288130799e+03 1.22 2.268129005e+03 3.488663928e+03 3.976200779e+03 1.24 2.078087405e+03 3.228260952e+03 3.687324505e+03 1.26 1.902971045e+03 2.985919888e+03 3.419128721e+03 1.28 1.741688588e+03 2.760809483e+03 3.170265737e+03 1.30 1.592585585e+03 2.552081618e+03 2.939761259e+03 1.32 1.454196575e+03 2.358023979e+03 2.725708210e+03 1.34 1.325476179e+03 2.177226139e+03 2.526248802e+03 1.36 1.205910263e+03 2.009268642e+03 2.340164619e+03 1.38 1.095148787e+03 1.853613462e+03 2.166375793e+03 1.40 9.927924817e+02 1.708850653e+03 2.003691582e+03 1.42 8.983897094e+02 1.573583548e+03 1.851204550e+03 1.44 8.111155736e+02 1.446907301e+03 1.708691397e+03 1.46 7.300697283e+02 1.328197859e+03 1.576363307e+03 1.48 6.546291161e+02 1.217157903e+03 1.453677808e+03 1.50 5.843760624e+02 1.113745228e+03 1.339316959e+03 1.52 5.189259248e+02 1.017763014e+03 1.232233818e+03 1.54 4.578874075e+02 9.287431535e+02 1.131857371e+03 1.56 4.008968354e+02 8.459562228e+02 1.037843901e+03 1.58 3.476195819e+02 7.686576260e+02 9.499201452e+02 1.60 2.977724298e+02 6.963070616e+02 8.676570099e+02 1.62 2.511872433e+02 6.285314520e+02 7.905129930e+02 1.64 2.077832437e+02 5.650454566e+02 7.180199972e+02 1.66 1.673903950e+02 5.056630012e+02 6.498250243e+02 1.68 1.298583627e+02 4.501925258e+02 5.856716116e+02 1.70 9.891431185e+01 3.983343820e+02 5.254776956e+02 1.72 7.516482051e+01 3.497487406e+02 4.692927874e+02 1.74 5.695493227e+01 3.041479593e+02 4.170067395e+02 1.76 4.294713964e+01 2.613105597e+02 3.682248022e+02 1.78 3.212806738e+01 2.210472651e+02 3.224984640e+02 1.80 2.375360317e+01 1.831854480e+02 2.795100242e+02 1.82 1.726970065e+01 1.475709447e+02 2.390579858e+02 1.84 1.225459132e+01 1.151763649e+02 2.009570550e+02 1.86 8.385085816e+00 8.924670936e+01 1.650271023e+02 1.88 5.411645886e+00 6.880802882e+01 1.311855904e+02 1.90 3.139054849e+00 5.274125973e+01 1.024546987e+02 1.92 1.410950165e+00 4.015775799e+01 7.990166290e+01 1.94 1.009470471e-01 3.033190877e+01 6.223978805e+01 1.96 -8.891750490e-01 2.267699108e+01 4.836319309e+01 1.98 -1.631923097e+00 1.673562394e+01 3.739650593e+01 2.00 -2.181339873e+00 1.214504715e+01 2.868753980e+01 2.02 -2.584278612e+00 8.597377872e+00 2.175199508e+01 2.04 -2.883690090e+00 5.838315520e+00 1.622904577e+01 2.06 -3.117096669e+00 3.672899730e+00 1.183656533e+01 2.08 -3.308386076e+00 1.961793305e+00 8.347903182e+00 2.10 -3.466997268e+00 6.051265528e-01 5.581274458e+00 2.12 -3.595504839e+00 -4.708781963e-01 3.394196648e+00 2.14 -3.696167966e+00 -1.323615357e+00 1.675648278e+00 2.16 -3.773152266e+00 -1.998010888e+00 3.373586021e-01 2.18 -3.830640212e+00 -2.529212595e+00 -6.944173258e-01 2.20 -3.872002254e+00 -2.944578376e+00 -1.484575488e+00 2.22 -3.900003903e+00 -3.265204895e+00 -2.091290248e+00 2.24 -3.917032032e+00 -3.507364120e+00 -2.562157649e+00 2.26 -3.925227529e+00 -3.683854612e+00 -2.930315873e+00 2.28 -3.926443377e+00 -3.805519987e+00 -3.217069865e+00 2.30 -3.922254620e+00 -3.883288672e+00 -3.437675241e+00 2.32 -3.913596635e+00 -3.929483652e+00 -3.605255686e+00 2.34 -3.901024890e+00 -3.957401702e+00 -3.731697352e+00 2.36 -3.885069504e+00 -3.977996331e+00 -3.826975743e+00 2.38 -3.866227258e+00 -3.996513452e+00 -3.898845612e+00 2.40 -3.844931424e+00 -4.013062803e+00 -3.953472296e+00 2.42 -3.821510351e+00 -4.025808809e+00 -3.995710792e+00 2.44 -3.795725192e+00 -4.033079984e+00 -4.028106981e+00 2.46 -3.767211360e+00 -4.034484551e+00 -4.052174396e+00 2.48 -3.735729418e+00 -4.030546844e+00 -4.068987535e+00 2.50 -3.701111001e+00 -4.021819942e+00 -4.079280281e+00 2.52 -3.663215522e+00 -4.008754139e+00 -4.083459540e+00 2.54 -3.621881391e+00 -3.991598109e+00 -4.081471589e+00 2.56 -3.577115916e+00 -3.970545594e+00 -4.073078066e+00 2.58 -3.529132627e+00 -3.945792006e+00 -4.058089456e+00 2.60 -3.478209339e+00 -3.917544590e+00 -4.036379554e+00 2.62 -3.424729671e+00 -3.886029565e+00 -4.008090405e+00 2.64 -3.369118138e+00 -3.851499969e+00 -3.973803399e+00 2.66 -3.311823429e+00 -3.814237277e+00 -3.934881134e+00 2.68 -3.253320263e+00 -3.774548970e+00 -3.893466394e+00 2.70 -3.194112197e+00 -3.732766905e+00 -3.852151031e+00 2.72 -3.134724702e+00 -3.689200651e+00 -3.812968084e+00 2.74 -3.075659461e+00 -3.644153913e+00 -3.776662865e+00 2.76 -3.017319162e+00 -3.597958102e+00 -3.742704344e+00 2.78 -2.960073396e+00 -3.550969237e+00 -3.709947048e+00 2.80 -2.904138926e+00 -3.503565219e+00 -3.677398138e+00 2.82 -2.849355686e+00 -3.456089234e+00 -3.644501624e+00 2.84 -2.795398235e+00 -3.408681155e+00 -3.610873271e+00 2.86 -2.741892226e+00 -3.361448002e+00 -3.576343396e+00 2.88 -2.688430685e+00 -3.314513973e+00 -3.540780707e+00 2.90 -2.634561852e+00 -3.268006829e+00 -3.504072599e+00 2.92 -2.579775891e+00 -3.221980971e+00 -3.466124725e+00 2.94 -2.523493193e+00 -3.176437410e+00 -3.426859561e+00 2.96 -2.465060900e+00 -3.131334451e+00 -3.386214951e+00 2.98 -2.403769656e+00 -3.086483245e+00 -3.344142620e+00 3.00 -2.338929978e+00 -3.041627785e+00 -3.300606658e+00 3.02 -2.270018328e+00 -2.996510545e+00 -3.255581988e+00 3.04 -2.196814550e+00 -2.950868700e+00 -3.209053317e+00 3.06 -2.119791789e+00 -2.904424819e+00 -3.161009782e+00 3.08 -2.040421542e+00 -2.856882625e+00 -3.111445141e+00 3.10 -1.961304783e+00 -2.807925681e+00 -3.060367474e+00 3.12 -1.885785053e+00 -2.757233074e+00 -3.007835726e+00 3.14 -1.816913051e+00 -2.704538223e+00 -2.954049910e+00 3.16 -1.756235278e+00 -2.649571931e+00 -2.899244220e+00 3.18 -1.703328815e+00 -2.592087618e+00 -2.843640095e+00 3.20 -1.656343550e+00 -2.531959331e+00 -2.787446202e+00 3.22 -1.612993091e+00 -2.469198593e+00 -2.730869766e+00 3.24 -1.571328962e+00 -2.404118735e+00 -2.674125302e+00 3.26 -1.530066423e+00 -2.337449760e+00 -2.617436257e+00 3.28 -1.488594802e+00 -2.270379059e+00 -2.561029620e+00 3.30 -1.446679184e+00 -2.204462243e+00 -2.505132565e+00 3.32 -1.404099950e+00 -2.141292368e+00 -2.449971402e+00 3.34 -1.360646125e+00 -2.082028863e+00 -2.395770204e+00 3.36 -1.316197011e+00 -2.027070026e+00 -2.342732643e+00 3.38 -1.270785575e+00 -1.976087617e+00 -2.291029592e+00 3.40 -1.224681420e+00 -1.928335366e+00 -2.240795437e+00 3.42 -1.178434913e+00 -1.882977269e+00 -2.192072194e+00 3.44 -1.132803877e+00 -1.839238532e+00 -2.144686624e+00 3.46 -1.088594237e+00 -1.796571180e+00 -2.098399974e+00 3.48 -1.047655947e+00 -1.754670686e+00 -2.052954088e+00 3.50 -1.002670196e+00 -1.713351244e+00 -2.008066083e+00 3.52 -9.650448040e-01 -1.672411341e+00 -1.963421747e+00 3.54 -9.349060717e-01 -1.631609096e+00 -1.918667496e+00 3.56 -9.077696931e-01 -1.590649427e+00 -1.873400785e+00 3.58 -8.813481363e-01 -1.549188196e+00 -1.827159156e+00 3.60 -8.548729835e-01 -1.506824262e+00 -1.779408657e+00 3.62 -8.281217074e-01 -1.463091169e+00 -1.729533479e+00 3.64 -8.008726375e-01 -1.417452667e+00 -1.676830615e+00 3.66 -7.728561995e-01 -1.369307595e+00 -1.620518696e+00 3.68 -7.437737023e-01 -1.318013313e+00 -1.559790707e+00 3.70 -7.133492565e-01 -1.262941415e+00 -1.493877906e+00 3.72 -6.813943841e-01 -1.203596973e+00 -1.422192397e+00 3.74 -6.479132359e-01 -1.139836228e+00 -1.344619969e+00 3.76 -6.131980655e-01 -1.072051338e+00 -1.261752881e+00 3.78 -5.779248937e-01 -1.001370420e+00 -1.175143831e+00 3.80 -5.431793019e-01 -9.297782965e-01 -1.087455078e+00 3.82 -5.103328490e-01 -8.599925434e-01 -1.002270213e+00 3.84 -4.807477528e-01 -7.950194316e-01 -9.234525368e-01 3.86 -4.553992375e-01 -7.373307255e-01 -8.541908536e-01 3.88 -4.345943563e-01 -6.897247965e-01 -7.963493361e-01 3.90 -4.179645476e-01 -6.453985203e-01 -7.484744008e-01 3.92 -4.046449732e-01 -6.111400422e-01 -7.059021145e-01 3.94 -3.936238520e-01 -5.873682501e-01 -6.763687034e-01 3.96 -3.839894195e-01 -5.696215016e-01 -6.550333793e-01 3.98 -3.750656595e-01 -5.546559051e-01 -6.373936713e-01 4.00 -3.664507130e-01 -5.407263879e-01 -6.210957998e-01 4.02 -3.580217606e-01 -5.272615696e-01 -6.053954138e-01 4.04 -3.497758792e-01 -5.142280529e-01 -5.902516469e-01 4.06 -3.417178524e-01 -5.016323741e-01 -5.756715948e-01 4.08 -3.338492244e-01 -4.894767128e-01 -5.616560692e-01 4.10 -3.260066530e-01 -4.777480937e-01 -5.481835005e-01 4.12 -3.181897378e-01 -4.664025080e-01 -5.352304799e-01 4.14 -3.105109365e-01 -4.553794828e-01 -5.227732532e-01 4.16 -3.030551755e-01 -4.447035741e-01 -5.107864731e-01 4.18 -2.958848702e-01 -4.343937968e-01 -4.992473180e-01 4.20 -2.890441257e-01 -4.244590577e-01 -4.881314403e-01 4.22 -2.825622450e-01 -4.148998464e-01 -4.774129295e-01 4.24 -2.764567082e-01 -4.057127042e-01 -4.670688779e-01 4.26 -2.708605741e-01 -3.968894749e-01 -4.570764789e-01 4.28 -2.657061503e-01 -3.884602423e-01 -4.474078955e-01 4.30 -2.607686179e-01 -3.803807384e-01 -4.380391760e-01 4.32 -2.558772396e-01 -3.725455472e-01 -4.289482517e-01 4.34 -2.509048697e-01 -3.648682280e-01 -4.201124559e-01 4.36 -2.457591521e-01 -3.572716522e-01 -4.115010121e-01 4.38 -2.403751257e-01 -3.496938586e-01 -4.030900521e-01 4.40 -2.347089904e-01 -3.420812029e-01 -3.948581002e-01 4.42 -2.287328213e-01 -3.343859561e-01 -3.867880475e-01 4.44 -2.224300364e-01 -3.265674225e-01 -3.788745214e-01 4.46 -2.157914441e-01 -3.185720698e-01 -3.711002078e-01 4.48 -2.088117039e-01 -3.103489200e-01 -3.634657781e-01 4.50 -2.014860368e-01 -3.018283282e-01 -3.559751239e-01 4.52 -1.937898960e-01 -2.929131037e-01 -3.486319137e-01 4.54 -1.856842828e-01 -2.835782236e-01 -3.414394974e-01 4.56 -1.772289984e-01 -2.738033627e-01 -3.344003036e-01 4.58 -1.684668112e-01 -2.634940311e-01 -3.273901239e-01 4.60 -1.594143138e-01 -2.526623492e-01 -3.203824518e-01 4.62 -1.500627626e-01 -2.414794866e-01 -3.134627300e-01 4.64 -1.403790137e-01 -2.302299389e-01 -3.066977906e-01 4.66 -1.303075410e-01 -2.193217209e-01 -3.001388995e-01 4.68 -1.197753171e-01 -2.092269957e-01 -2.938243552e-01 4.70 -1.087025215e-01 -2.003539772e-01 -2.877817021e-01 4.72 -9.702340550e-02 -1.929165162e-01 -2.820296129e-01 4.74 -8.472219996e-02 -1.868869170e-01 -2.765794862e-01 4.76 -7.188614242e-02 -1.821196375e-01 -2.715378149e-01 4.78 -5.876739793e-02 -1.783019983e-01 -2.668748867e-01 4.80 -4.582575274e-02 -1.750436200e-01 -2.624222350e-01 4.82 -3.370453425e-02 -1.720434215e-01 -2.580476924e-01 4.84 -2.310259223e-02 -1.690995188e-01 -2.536490873e-01 4.86 -1.456888920e-02 -1.660992369e-01 -2.491488553e-01 4.88 -8.324515125e-03 -1.629929550e-01 -2.444894325e-01 4.90 -4.218661059e-03 -1.597528718e-01 -2.396293078e-01 4.92 -1.830575012e-03 -1.563597541e-01 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-9.547360622e-02 5.30 0.000000000e+00 -5.628652034e-02 -8.442978051e-02 5.32 0.000000000e+00 -4.863922138e-02 -7.295883206e-02 5.34 0.000000000e+00 -4.082415869e-02 -6.123623803e-02 5.36 0.000000000e+00 -3.304706625e-02 -4.957059937e-02 5.38 0.000000000e+00 -2.559857707e-02 -3.839786561e-02 5.40 0.000000000e+00 -1.881520484e-02 -2.822280727e-02 5.42 0.000000000e+00 -1.300651299e-02 -1.950976948e-02 5.44 0.000000000e+00 -8.374285603e-03 -1.256142840e-02 5.46 0.000000000e+00 -4.962486790e-03 -7.443730184e-03 5.48 0.000000000e+00 -2.661467926e-03 -3.992201888e-03 5.50 0.000000000e+00 -1.257734149e-03 -1.886601224e-03 5.52 0.000000000e+00 -4.996987618e-04 -7.495481428e-04 5.54 0.000000000e+00 -1.523208035e-04 -2.284812052e-04 5.56 0.000000000e+00 -2.887278651e-05 -4.330917977e-05 5.58 0.000000000e+00 -1.728531105e-06 -2.592796658e-06 5.60 0.000000000e+00 -9.802081798e-12 -1.333727347e-11 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00