# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = Ni2Pd # 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 2024-11-27 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 1.462870346e+03 0.90 1.325859504e+03 0.92 1.203184607e+03 0.94 1.093000486e+03 0.96 9.936024110e+02 0.98 9.035060940e+02 1.00 8.214955608e+02 1.02 7.466569716e+02 1.04 6.783110435e+02 1.06 6.158629375e+02 1.08 5.586761919e+02 1.10 5.061447180e+02 1.12 4.578195942e+02 1.14 4.133894024e+02 1.16 3.725223587e+02 1.18 3.349509616e+02 1.20 3.006896049e+02 1.22 2.695117973e+02 1.24 2.411603470e+02 1.26 2.153859668e+02 1.28 1.919555130e+02 1.30 1.706652701e+02 1.32 1.513444624e+02 1.34 1.338446029e+02 1.36 1.180297856e+02 1.38 1.037908899e+02 1.40 9.101699256e+01 1.42 7.960475181e+01 1.44 6.946142863e+01 1.46 6.049744079e+01 1.48 5.262794248e+01 1.50 4.573462982e+01 1.52 3.966505540e+01 1.54 3.427079919e+01 1.56 2.945699893e+01 1.58 2.518623749e+01 1.60 2.142510297e+01 1.62 1.813262958e+01 1.64 1.525709498e+01 1.66 1.274931401e+01 1.68 1.056819458e+01 1.70 8.680240304e+00 1.72 7.052771390e+00 1.74 5.654391429e+00 1.76 4.455741878e+00 1.78 3.429239843e+00 1.80 2.548908135e+00 1.82 1.789721262e+00 1.84 1.129298045e+00 1.86 5.500183408e-01 1.88 3.637380672e-02 1.90 -4.260275325e-01 1.92 -8.486081285e-01 1.94 -1.234946602e+00 1.96 -1.586808147e+00 1.98 -1.906110102e+00 2.00 -2.194818106e+00 2.02 -2.454771074e+00 2.04 -2.687900465e+00 2.06 -2.896137158e+00 2.08 -3.081178469e+00 2.10 -3.244470373e+00 2.12 -3.387257928e+00 2.14 -3.510776207e+00 2.16 -3.616596206e+00 2.18 -3.706065580e+00 2.20 -3.779568963e+00 2.22 -3.837035401e+00 2.24 -3.879071782e+00 2.26 -3.906984224e+00 2.28 -3.922135307e+00 2.30 -3.925882706e+00 2.32 -3.919560359e+00 2.34 -3.904479301e+00 2.36 -3.881930437e+00 2.38 -3.853241936e+00 2.40 -3.819732345e+00 2.42 -3.782690792e+00 2.44 -3.743397255e+00 2.46 -3.703113471e+00 2.48 -3.663086334e+00 2.50 -3.624543512e+00 2.52 -3.588296643e+00 2.54 -3.554446957e+00 2.56 -3.523008741e+00 2.58 -3.493912619e+00 2.60 -3.466561629e+00 2.62 -3.439089341e+00 2.64 -3.410915126e+00 2.66 -3.381870678e+00 2.68 -3.351776264e+00 2.70 -3.320445282e+00 2.72 -3.287686488e+00 2.74 -3.253319416e+00 2.76 -3.217168670e+00 2.78 -3.179084148e+00 2.80 -3.139043981e+00 2.82 -3.097250467e+00 2.84 -3.053945275e+00 2.86 -3.009368172e+00 2.88 -2.963779361e+00 2.90 -2.917459502e+00 2.92 -2.870665601e+00 2.94 -2.823581306e+00 2.96 -2.776373003e+00 2.98 -2.729203427e+00 3.00 -2.682232322e+00 3.02 -2.635616591e+00 3.04 -2.589510257e+00 3.06 -2.544064413e+00 3.08 -2.499417108e+00 3.10 -2.455650414e+00 3.12 -2.412826619e+00 3.14 -2.371005754e+00 3.16 -2.330229285e+00 3.18 -2.290417423e+00 3.20 -2.251465810e+00 3.22 -2.213310173e+00 3.24 -2.175888919e+00 3.26 -2.139140354e+00 3.28 -2.103002686e+00 3.30 -2.067414036e+00 3.32 -2.032312433e+00 3.34 -1.997637507e+00 3.36 -1.963344820e+00 3.38 -1.929400026e+00 3.40 -1.895788299e+00 3.42 -1.862509851e+00 3.44 -1.829565229e+00 3.46 -1.796954923e+00 3.48 -1.764679375e+00 3.50 -1.732738980e+00 3.52 -1.701134090e+00 3.54 -1.669865024e+00 3.56 -1.638932070e+00 3.58 -1.608335486e+00 3.60 -1.578075514e+00 3.62 -1.548152377e+00 3.64 -1.518566289e+00 3.66 -1.489317457e+00 3.68 -1.460406087e+00 3.70 -1.431832007e+00 3.72 -1.403589292e+00 3.74 -1.375666579e+00 3.76 -1.348051001e+00 3.78 -1.320729616e+00 3.80 -1.293689515e+00 3.82 -1.266917821e+00 3.84 -1.240401684e+00 3.86 -1.214128322e+00 3.88 -1.188084959e+00 3.90 -1.162258914e+00 3.92 -1.136637506e+00 3.94 -1.111208127e+00 3.96 -1.085958235e+00 3.98 -1.060875312e+00 4.00 -1.035946876e+00 4.02 -1.011160488e+00 4.04 -9.865037325e-01 4.06 -9.619642049e-01 4.08 -9.375294806e-01 4.10 -9.131870899e-01 4.12 -8.889210629e-01 4.14 -8.647028090e-01 4.16 -8.405005782e-01 4.18 -8.162821776e-01 4.20 -7.920164031e-01 4.22 -7.676702972e-01 4.24 -7.432106379e-01 4.26 -7.186367801e-01 4.28 -6.939776298e-01 4.30 -6.692762423e-01 4.32 -6.445552515e-01 4.34 -6.198608614e-01 4.36 -5.952100102e-01 4.38 -5.706241728e-01 4.40 -5.461854566e-01 4.42 -5.215108397e-01 4.44 -4.968672589e-01 4.46 -4.729312581e-01 4.48 -4.501716009e-01 4.50 -4.289724722e-01 4.52 -4.077534760e-01 4.54 -3.852078955e-01 4.56 -3.607024235e-01 4.58 -3.341010350e-01 4.60 -3.055118454e-01 4.62 -2.758940797e-01 4.64 -2.466202294e-01 4.66 -2.186080212e-01 4.68 -1.924441412e-01 4.70 -1.683785056e-01 4.72 -1.464308228e-01 4.74 -1.265602959e-01 4.76 -1.086939110e-01 4.78 -9.274079056e-02 4.80 -7.861094780e-02 4.82 -6.622896784e-02 4.84 -5.548851258e-02 4.86 -4.626269140e-02 4.88 -3.841318445e-02 4.90 -3.179597006e-02 4.92 -2.626466113e-02 4.94 -2.167224271e-02 4.96 -1.787181864e-02 4.98 -1.471681815e-02 5.00 -1.206098406e-02 5.02 -9.777860966e-03 5.04 -7.819384616e-03 5.06 -6.157515522e-03 5.08 -4.764758851e-03 5.10 -3.614099636e-03 5.12 -2.678897102e-03 5.14 -1.932769102e-03 5.16 -1.349487482e-03 5.18 -9.028971643e-04 5.20 -5.685883032e-04 5.22 -3.290441569e-04 5.24 -1.684706084e-04 5.26 -7.107353790e-05 5.28 -2.105882604e-05 5.30 -2.632353257e-06 5.32 2.993154300e-11 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00