# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = CrMn2 # 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 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 4.267705345e+02 0.86 3.985780789e+02 0.88 3.721278606e+02 0.90 3.473171790e+02 0.92 3.240491544e+02 0.94 3.022323941e+02 0.96 2.817806973e+02 0.98 2.626127938e+02 1.00 2.446520710e+02 1.02 2.278263132e+02 1.04 2.120674575e+02 1.06 1.973113610e+02 1.08 1.834975997e+02 1.10 1.705692584e+02 1.12 1.584727082e+02 1.14 1.471574233e+02 1.16 1.365758098e+02 1.18 1.266830421e+02 1.20 1.174369096e+02 1.22 1.087976700e+02 1.24 1.007278977e+02 1.26 9.319234506e+01 1.28 8.615785010e+01 1.30 7.959322020e+01 1.32 7.346911856e+01 1.34 6.775795713e+01 1.36 6.243379568e+01 1.38 5.747224656e+01 1.40 5.285038494e+01 1.42 4.854666883e+01 1.44 4.454088250e+01 1.46 4.081403421e+01 1.48 3.734827243e+01 1.50 3.412682108e+01 1.52 3.113391826e+01 1.54 2.835475824e+01 1.56 2.577543663e+01 1.58 2.338289841e+01 1.60 2.116488889e+01 1.62 1.910990724e+01 1.64 1.720715478e+01 1.66 1.544647162e+01 1.68 1.381832936e+01 1.70 1.231380266e+01 1.72 1.092453245e+01 1.74 9.642691355e+00 1.76 8.460951169e+00 1.78 7.372452306e+00 1.80 6.370775066e+00 1.82 5.449912626e+00 1.84 4.604245660e+00 1.86 3.828518469e+00 1.88 3.117817326e+00 1.90 2.467571233e+00 1.92 1.873529349e+00 1.94 1.331713392e+00 1.96 8.384000043e-01 1.98 3.901057195e-01 2.00 -1.642723959e-02 2.02 -3.842443807e-01 2.04 -7.161916169e-01 2.06 -1.014927232e+00 2.08 -1.282933177e+00 2.10 -1.522525723e+00 2.12 -1.735865523e+00 2.14 -1.924967085e+00 2.16 -2.091707704e+00 2.18 -2.237844188e+00 2.20 -2.365045784e+00 2.22 -2.474874686e+00 2.24 -2.568822904e+00 2.26 -2.648136256e+00 2.28 -2.714042541e+00 2.30 -2.767716899e+00 2.32 -2.810211054e+00 2.34 -2.842495370e+00 2.36 -2.865464406e+00 2.38 -2.879942095e+00 2.40 -2.886686577e+00 2.42 -2.886394710e+00 2.44 -2.879706283e+00 2.46 -2.867207954e+00 2.48 -2.849436926e+00 2.50 -2.826884398e+00 2.52 -2.799998373e+00 2.54 -2.769168333e+00 2.56 -2.734725259e+00 2.58 -2.696971717e+00 2.60 -2.656185788e+00 2.62 -2.612622887e+00 2.64 -2.566517627e+00 2.66 -2.518085757e+00 2.68 -2.467526214e+00 2.70 -2.415023327e+00 2.72 -2.360749229e+00 2.74 -2.304866502e+00 2.76 -2.247531104e+00 2.78 -2.188895596e+00 2.80 -2.129112668e+00 2.82 -2.068338924e+00 2.84 -2.006738860e+00 2.86 -1.944488851e+00 2.88 -1.881780952e+00 2.90 -1.818826167e+00 2.92 -1.755856790e+00 2.94 -1.693127334e+00 2.96 -1.630913550e+00 2.98 -1.569509077e+00 3.00 -1.509219396e+00 3.02 -1.450353024e+00 3.04 -1.393210224e+00 3.06 -1.338069908e+00 3.08 -1.285175856e+00 3.10 -1.234723635e+00 3.12 -1.186849774e+00 3.14 -1.141624608e+00 3.16 -1.099049836e+00 3.18 -1.059061237e+00 3.20 -1.021536312e+00 3.22 -9.863059606e-01 3.24 -9.531687835e-01 3.26 -9.219063700e-01 3.28 -8.922979184e-01 3.30 -8.641328022e-01 3.32 -8.372201134e-01 3.34 -8.113947244e-01 3.36 -7.865199082e-01 3.38 -7.624869744e-01 3.40 -7.392126564e-01 3.42 -7.166351106e-01 3.44 -6.947093563e-01 3.46 -6.734028347e-01 3.48 -6.526915502e-01 3.50 -6.325570211e-01 3.52 -6.129840752e-01 3.54 -5.939593857e-01 3.56 -5.754705816e-01 3.58 -5.575057555e-01 3.60 -5.400532194e-01 3.62 -5.231013994e-01 3.64 -5.066388013e-01 3.66 -4.906540072e-01 3.68 -4.751356843e-01 3.70 -4.600725979e-01 3.72 -4.454536231e-01 3.74 -4.312677572e-01 3.76 -4.175041303e-01 3.78 -4.041520142e-01 3.80 -3.912008310e-01 3.82 -3.786413606e-01 3.84 -3.665968066e-01 3.86 -3.558663668e-01 3.88 -3.477030753e-01 3.90 -3.397126719e-01 3.92 -3.296517696e-01 3.94 -3.198634827e-01 3.96 -3.103417553e-01 3.98 -3.010805876e-01 4.00 -2.920740416e-01 4.02 -2.833162454e-01 4.04 -2.748013972e-01 4.06 -2.665237693e-01 4.08 -2.584777112e-01 4.10 -2.506576522e-01 4.12 -2.430581047e-01 4.14 -2.356736657e-01 4.16 -2.284990189e-01 4.18 -2.215289363e-01 4.20 -2.147582796e-01 4.22 -2.081820012e-01 4.24 -2.017951450e-01 4.26 -1.955928472e-01 4.28 -1.895703364e-01 4.30 -1.837229343e-01 4.32 -1.780460554e-01 4.34 -1.725352070e-01 4.36 -1.671859892e-01 4.38 -1.619940944e-01 4.40 -1.569553066e-01 4.42 -1.516534884e-01 4.44 -1.409808511e-01 4.46 -1.126892121e-01 4.48 -5.590181625e-02 4.50 -4.096795181e-23 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 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