# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = CCr3 # 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 2024-01-04 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 1.765038449e+03 nan nan 0.88 1.595783679e+03 nan nan 0.90 1.442237533e+03 nan nan 0.92 1.302864505e+03 nan nan 0.94 1.176294817e+03 nan nan 0.96 1.061325263e+03 1.594302825e+03 1.805738397e+03 0.98 9.568354315e+02 1.453303469e+03 1.650999733e+03 1.00 8.617512402e+02 1.324208105e+03 1.509510938e+03 1.02 7.750848794e+02 1.205926138e+03 1.379961464e+03 1.04 6.959868065e+02 1.097580430e+03 1.261368923e+03 1.06 6.236428530e+02 9.981873102e+02 1.152543922e+03 1.08 5.573537671e+02 9.070031049e+02 1.052550945e+03 1.10 4.965348280e+02 8.232769971e+02 9.605424562e+02 1.12 4.406288485e+02 7.464074367e+02 8.758328915e+02 1.14 3.892019776e+02 6.757990659e+02 7.977732738e+02 1.16 3.418320250e+02 6.108681665e+02 7.257313823e+02 1.18 2.981452576e+02 5.510508519e+02 6.591275298e+02 1.20 2.577905002e+02 4.958234850e+02 5.974634925e+02 1.22 2.204324872e+02 4.446898932e+02 5.402242498e+02 1.24 1.857811094e+02 3.972127092e+02 4.870744128e+02 1.26 1.535709734e+02 3.530380478e+02 4.377190394e+02 1.28 1.254681996e+02 3.118233974e+02 3.918772758e+02 1.30 1.030855968e+02 2.733741989e+02 3.492710452e+02 1.32 8.518262398e+01 2.375160735e+02 3.096214354e+02 1.34 7.080228874e+01 2.040838358e+02 2.726515351e+02 1.36 5.919594893e+01 1.729084478e+02 2.381055864e+02 1.38 4.977822671e+01 1.443723174e+02 2.057498744e+02 1.40 4.209893235e+01 1.201457751e+02 1.753664511e+02 1.42 3.580640155e+01 1.003509290e+02 1.468173858e+02 1.44 3.062570251e+01 8.426745837e+01 1.222288243e+02 1.46 2.633930676e+01 7.113384171e+01 1.022754501e+02 1.48 2.277342633e+01 6.035175857e+01 8.601576515e+01 1.50 1.979048663e+01 5.145849403e+01 7.272158216e+01 1.52 1.728181148e+01 4.409675867e+01 6.180510876e+01 1.54 1.516191383e+01 3.797623744e+01 5.279794216e+01 1.56 1.336149114e+01 3.286095327e+01 4.533064593e+01 1.58 1.181998610e+01 2.855925738e+01 3.910976166e+01 1.60 1.048705342e+01 2.491631211e+01 3.390150682e+01 1.62 9.320748055e+00 2.181255934e+01 2.952144656e+01 1.64 8.287369998e+00 1.915400981e+01 2.582248672e+01 1.66 7.364812010e+00 1.686519711e+01 2.268599668e+01 1.68 6.546095771e+00 1.488502664e+01 2.001386011e+01 1.70 5.791238209e+00 1.316431996e+01 1.772175286e+01 1.72 5.101563226e+00 1.166342821e+01 1.573952003e+01 1.74 4.470457005e+00 1.035014896e+01 1.400918846e+01 1.76 3.892489260e+00 9.198329525e+00 1.248414052e+01 1.78 3.363018845e+00 8.190186457e+00 1.112930812e+01 1.80 2.877984466e+00 7.290951778e+00 9.919152858e+00 1.82 2.433853950e+00 6.487550472e+00 8.833100644e+00 1.84 2.027376099e+00 5.764653096e+00 7.854461689e+00 1.86 1.655498960e+00 5.108846912e+00 6.969615781e+00 1.88 1.315209962e+00 4.509581321e+00 6.167430802e+00 1.90 1.003583440e+00 3.960496636e+00 5.438844564e+00 1.92 7.177202901e-01 3.456578250e+00 4.776215290e+00 1.94 4.548011608e-01 2.993552869e+00 4.173139174e+00 1.96 2.120904348e-01 2.567730473e+00 3.624243647e+00 1.98 -1.316952695e-02 2.175882335e+00 3.124993502e+00 2.00 -2.238811336e-01 1.815150794e+00 2.671534207e+00 2.02 -4.212743294e-01 1.482975401e+00 2.260565928e+00 2.04 -6.055038248e-01 1.177036010e+00 1.889168597e+00 2.06 -7.744232641e-01 9.011738100e-01 1.562883993e+00 2.08 -9.342143149e-01 6.371113768e-01 1.253576018e+00 2.10 -1.082033825e+00 3.907206818e-01 9.694037599e-01 2.12 -1.217680493e+00 1.607523500e-01 7.080415983e-01 2.14 -1.341001087e+00 -5.344764069e-02 4.670937211e-01 2.16 -1.451854739e+00 -2.521170296e-01 2.443112813e-01 2.18 -1.550141733e+00 -4.356212876e-01 3.844636634e-02 2.20 -1.635789194e+00 -6.044271163e-01 -1.513569889e-01 2.22 -1.708769520e+00 -7.590811329e-01 -3.259553515e-01 2.24 -1.769198790e+00 -9.002499084e-01 -4.862077688e-01 2.26 -1.817226781e+00 -1.028614049e+00 -6.329754316e-01 2.28 -1.853109563e+00 -1.144857266e+00 -7.671202872e-01 2.30 -1.877155766e+00 -1.249657656e+00 -8.894989566e-01 2.32 -1.889669568e+00 -1.343683992e+00 -1.000959564e+00 2.34 -1.890952641e+00 -1.427603365e+00 -1.102344289e+00 2.36 -1.881525207e+00 -1.502080314e+00 -1.194487446e+00 2.38 -1.862805505e+00 -1.567774868e+00 -1.278213838e+00 2.40 -1.836441522e+00 -1.625320171e+00 -1.354396481e+00 2.42 -1.804092827e+00 -1.675352485e+00 -1.424063470e+00 2.44 -1.767481018e+00 -1.718667382e+00 -1.488497133e+00 2.46 -1.728195739e+00 -1.755700077e+00 -1.548535784e+00 2.48 -1.687612778e+00 -1.786316979e+00 -1.604217181e+00 2.50 -1.646657492e+00 -1.810405347e+00 -1.655517573e+00 2.52 -1.605453234e+00 -1.828217473e+00 -1.702415232e+00 2.54 -1.564036520e+00 -1.840154273e+00 -1.744890663e+00 2.56 -1.522427139e+00 -1.846686911e+00 -1.782926816e+00 2.58 -1.480641472e+00 -1.848296459e+00 -1.816509308e+00 2.60 -1.438697774e+00 -1.845502460e+00 -1.845626660e+00 2.62 -1.396616236e+00 -1.838878874e+00 -1.870270535e+00 2.64 -1.354417865e+00 -1.828962062e+00 -1.890431810e+00 2.66 -1.312119978e+00 -1.815943212e+00 -1.906076333e+00 2.68 -1.269739174e+00 -1.799842798e+00 -1.917159599e+00 2.70 -1.227293243e+00 -1.780680333e+00 -1.923637577e+00 2.72 -1.184801179e+00 -1.758475457e+00 -1.925466561e+00 2.74 -1.142283204e+00 -1.733247777e+00 -1.922602979e+00 2.76 -1.099760792e+00 -1.705016654e+00 -1.915003188e+00 2.78 -1.057256723e+00 -1.673800493e+00 -1.902623247e+00 2.80 -1.014795128e+00 -1.639601955e+00 -1.885418685e+00 2.82 -9.724015762e-01 -1.602399964e+00 -1.863344240e+00 2.84 -9.301031675e-01 -1.562167543e+00 -1.836353582e+00 2.86 -8.879286613e-01 -1.518873691e+00 -1.804399011e+00 2.88 -8.459118078e-01 -1.472508340e+00 -1.767470574e+00 2.90 -8.041578636e-01 -1.423338398e+00 -1.725982637e+00 2.92 -7.628266429e-01 -1.371794438e+00 -1.680608930e+00 2.94 -7.220814284e-01 -1.318295485e+00 -1.632043866e+00 2.96 -6.820884177e-01 -1.263240320e+00 -1.580993580e+00 2.98 -6.430171637e-01 -1.206997561e+00 -1.528161587e+00 3.00 -6.050412288e-01 -1.149888770e+00 -1.474270896e+00 3.02 -5.683388307e-01 -1.092157731e+00 -1.420065767e+00 3.04 -5.330909583e-01 -1.033901102e+00 -1.366279514e+00 3.06 -4.994021135e-01 -9.747149034e-01 -1.313314718e+00 3.08 -4.672935218e-01 -9.132790286e-01 -1.261208767e+00 3.10 -4.367905164e-01 -8.466655542e-01 -1.209980183e+00 3.12 -4.079264413e-01 -7.335756244e-01 -1.159647413e+00 3.14 -3.807510865e-01 -7.636304255e-01 -1.110228742e+00 3.16 -3.553256747e-01 -1.335305181e+00 -1.061742182e+00 3.18 -3.314805455e-01 -2.634613476e+00 -1.014205346e+00 3.20 -3.096271875e-01 -4.684549951e+00 -9.676352689e-01 3.22 -2.903987341e-01 -7.398436830e+00 -9.220412377e-01 3.24 -2.738581830e-01 -1.062247921e+01 -8.774019182e-01 3.26 -2.590637472e-01 -1.416879549e+01 -8.336844853e-01 3.28 -2.457220013e-01 -1.784031878e+01 -7.908529828e-01 3.30 -2.339102302e-01 -2.144887923e+01 -7.488676556e-01 3.32 -2.236554341e-01 -2.482759565e+01 -7.076837301e-01 3.34 -2.148165033e-01 -2.783859862e+01 -6.672497450e-01 3.36 -2.071135918e-01 -3.037699668e+01 -6.275051707e-01 3.38 -2.002115227e-01 -3.237189236e+01 -5.883768385e-01 3.40 -1.938006846e-01 -3.378515597e+01 -5.497733929e-01 3.42 -1.876152213e-01 -3.460857176e+01 -5.115772959e-01 3.44 -1.814398008e-01 -3.485988379e+01 -4.736286942e-01 3.46 -1.752067537e-01 -3.457818741e+01 -4.357018482e-01 3.48 -1.689518891e-01 -3.381903625e+01 -3.974527979e-01 3.50 -1.627008719e-01 -3.264956492e+01 -3.582249939e-01 3.52 -1.564026605e-01 -3.114386326e+01 -3.179818079e-01 3.54 -1.503877804e-01 -2.937877997e+01 -2.693790977e-01 3.56 -1.448158861e-01 -2.743028050e+01 -1.864016295e-01 3.58 -1.381874183e-01 -2.537043947e+01 -1.284363345e-01 3.60 -1.303229000e-01 -2.326510859e+01 -1.403516573e-01 3.62 -1.225140375e-01 -2.117224391e+01 -2.372389096e-01 3.64 -1.155516023e-01 -1.914086719e+01 -4.142962934e-01 3.66 -1.095106513e-01 -1.720431984e+01 -6.545778904e-01 3.68 -1.041893298e-01 -1.537328235e+01 -9.349186063e-01 3.70 -9.931696329e-02 -1.365362591e+01 -1.230317526e+00 3.72 -9.463176395e-02 -1.204947410e+01 -1.517034968e+00 3.74 -8.989607928e-02 -1.056328363e+01 -1.774632521e+00 3.76 -8.487064259e-02 -9.195942871e+00 -1.987160690e+00 3.78 -7.941269203e-02 -7.946885648e+00 -2.143675260e+00 3.80 -7.357193354e-02 -6.814217801e+00 -2.238241571e+00 3.82 -6.743087986e-02 -5.794854064e+00 -2.269564533e+00 3.84 -6.108428753e-02 -4.884661249e+00 -2.240363347e+00 3.86 -5.463488536e-02 -4.078612068e+00 -2.156590520e+00 3.88 -4.818903136e-02 -3.370939750e+00 -2.026578597e+00 3.90 -4.185253246e-02 -2.755079817e+00 -1.860181840e+00 3.92 -3.572684895e-02 -2.224933234e+00 -1.667965870e+00 3.94 -2.990588578e-02 -1.773861126e+00 -1.460393375e+00 3.96 -2.447354522e-02 -1.392614926e+00 -1.247812118e+00 3.98 -1.950218015e-02 -1.072853328e+00 -1.038979017e+00 4.00 -1.505204417e-02 -8.078596669e-01 -8.401118035e-01 4.02 -1.117178405e-02 -5.924794856e-01 -6.567408460e-01 4.04 -7.899961513e-03 -4.210620542e-01 -4.937570656e-01 4.06 -5.267525506e-03 -2.876028709e-01 -3.542597705e-01 4.08 -3.289128453e-03 -1.861838905e-01 -2.392243169e-01 4.10 -1.890526573e-03 -1.112405960e-01 -1.480185385e-01 4.12 -9.626876731e-04 -5.770869204e-02 -7.883607306e-02 4.14 -4.038134102e-04 -2.109470320e-02 -2.907241087e-02 4.16 -1.186148008e-04 2.507550612e-03 4.350678438e-03 4.18 -1.448138499e-05 1.643927990e-02 2.471430460e-02 4.20 1.334545869e-12 2.351150634e-02 3.526725951e-02 4.22 0.000000000e+00 2.601530821e-02 3.902296231e-02 4.24 0.000000000e+00 2.563010787e-02 3.844516181e-02 4.26 0.000000000e+00 2.353580083e-02 3.530370125e-02 4.28 0.000000000e+00 2.055038277e-02 3.082557416e-02 4.30 0.000000000e+00 1.722540003e-02 2.583810005e-02 4.32 0.000000000e+00 1.391925435e-02 2.087888152e-02 4.34 0.000000000e+00 1.085261135e-02 1.627891702e-02 4.36 0.000000000e+00 8.149566349e-03 1.222434952e-02 4.38 0.000000000e+00 5.867669512e-03 8.801504268e-03 4.40 0.000000000e+00 4.019406722e-03 6.029110082e-03 4.42 0.000000000e+00 2.587271696e-03 3.880907544e-03 4.44 0.000000000e+00 1.534149443e-03 2.301224165e-03 4.46 0.000000000e+00 8.103608380e-04 1.215541257e-03 4.48 0.000000000e+00 3.583930681e-04 5.375896021e-04 4.50 0.000000000e+00 1.160608417e-04 1.740912625e-04 4.52 0.000000000e+00 1.860862210e-05 2.791293316e-05 4.54 0.000000000e+00 7.474735410e-08 1.121210312e-07 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 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0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 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