# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-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 4.352601024e+02 0.86 4.064209220e+02 0.88 3.793709887e+02 0.90 3.540043217e+02 0.92 3.302209824e+02 0.94 3.079267252e+02 0.96 2.870326893e+02 0.98 2.674551249e+02 1.00 2.491151079e+02 1.02 2.319382690e+02 1.04 2.158545381e+02 1.06 2.007979030e+02 1.08 1.867061982e+02 1.10 1.735208869e+02 1.12 1.611868304e+02 1.14 1.496520976e+02 1.16 1.388677861e+02 1.18 1.287878534e+02 1.20 1.193689565e+02 1.22 1.105702997e+02 1.24 1.023534779e+02 1.26 9.468233267e+01 1.28 8.752285558e+01 1.30 8.084306720e+01 1.32 7.461289969e+01 1.34 6.880408592e+01 1.36 6.339005498e+01 1.38 5.834583363e+01 1.40 5.364795343e+01 1.42 4.927436788e+01 1.44 4.520439316e+01 1.46 4.141860331e+01 1.48 3.789874413e+01 1.50 3.462766622e+01 1.52 3.158926164e+01 1.54 2.876840403e+01 1.56 2.615089196e+01 1.58 2.372339533e+01 1.60 2.147340476e+01 1.62 1.938918370e+01 1.64 1.745971535e+01 1.66 1.567463805e+01 1.68 1.402423685e+01 1.70 1.249941393e+01 1.72 1.109165085e+01 1.74 9.792972998e+00 1.76 8.595916196e+00 1.78 7.493495343e+00 1.80 6.479174903e+00 1.82 5.546841204e+00 1.84 4.690776387e+00 1.86 3.905633931e+00 1.88 3.186416422e+00 1.90 2.528475791e+00 1.92 1.927490239e+00 1.94 1.379416186e+00 1.96 8.804702151e-01 1.98 4.271136404e-01 2.00 1.603794074e-02 2.02 -3.558490003e-01 2.04 -6.914358845e-01 2.06 -9.934202571e-01 2.08 -1.264320073e+00 2.10 -1.506484606e+00 2.12 -1.722104737e+00 2.14 -1.913222650e+00 2.16 -2.081740960e+00 2.18 -2.229439626e+00 2.20 -2.358009049e+00 2.22 -2.469030739e+00 2.24 -2.564014327e+00 2.26 -2.644221702e+00 2.28 -2.710895301e+00 2.30 -2.765223590e+00 2.32 -2.808270410e+00 2.34 -2.841017142e+00 2.36 -2.864368342e+00 2.38 -2.879157009e+00 2.40 -2.886149499e+00 2.42 -2.886050105e+00 2.44 -2.879505337e+00 2.46 -2.867107919e+00 2.48 -2.849400527e+00 2.50 -2.826879285e+00 2.52 -2.799996622e+00 2.54 -2.769145842e+00 2.56 -2.734661176e+00 2.58 -2.696848129e+00 2.60 -2.655987446e+00 2.62 -2.612336954e+00 2.64 -2.566133449e+00 2.66 -2.517594648e+00 2.68 -2.466921260e+00 2.70 -2.414299205e+00 2.72 -2.359902043e+00 2.74 -2.303893630e+00 2.76 -2.246431057e+00 2.78 -2.187667893e+00 2.80 -2.127757715e+00 2.82 -2.066857912e+00 2.84 -2.005133662e+00 2.86 -1.942761937e+00 2.88 -1.879935307e+00 2.90 -1.816865215e+00 2.92 -1.753784329e+00 2.94 -1.690947473e+00 2.96 -1.628630657e+00 2.98 -1.567127726e+00 3.00 -1.506744324e+00 3.02 -1.447789090e+00 3.04 -1.390562372e+00 3.06 -1.335343138e+00 3.08 -1.282375189e+00 3.10 -1.231854092e+00 3.12 -1.183916352e+00 3.14 -1.138632259e+00 3.16 -1.096003449e+00 3.18 -1.055965625e+00 3.20 -1.018396196e+00 3.22 -9.831259592e-01 3.24 -9.499534030e-01 3.26 -9.186599960e-01 3.28 -8.890248092e-01 3.30 -8.608370828e-01 3.32 -8.339057714e-01 3.34 -8.080656063e-01 3.36 -7.831797173e-01 3.38 -7.591392687e-01 3.40 -7.358608481e-01 3.42 -7.132824658e-01 3.44 -6.913589951e-01 3.46 -6.700577327e-01 3.48 -6.493545391e-01 3.50 -6.292307913e-01 3.52 -6.096711774e-01 3.54 -5.906622334e-01 3.56 -5.721914542e-01 3.58 -5.542468009e-01 3.60 -5.368164572e-01 3.62 -5.198887244e-01 3.64 -5.034519866e-01 3.66 -4.874947082e-01 3.68 -4.720054419e-01 3.70 -4.569728424e-01 3.72 -4.423856780e-01 3.74 -4.282328427e-01 3.76 -4.145033672e-01 3.78 -4.011864274e-01 3.80 -3.882713537e-01 3.82 -3.757488376e-01 3.84 -3.637419980e-01 3.86 -3.530499516e-01 3.88 -3.449256549e-01 3.90 -3.369747738e-01 3.92 -3.269538505e-01 3.94 -3.172059320e-01 3.96 -3.077248981e-01 3.98 -2.985046883e-01 4.00 -2.895393066e-01 4.02 -2.808228262e-01 4.04 -2.723493933e-01 4.06 -2.641132311e-01 4.08 -2.561086426e-01 4.10 -2.483300135e-01 4.12 -2.407718147e-01 4.14 -2.334286045e-01 4.16 -2.262950301e-01 4.18 -2.193658296e-01 4.20 -2.126358326e-01 4.22 -2.060999616e-01 4.24 -1.997532329e-01 4.26 -1.935907566e-01 4.28 -1.876077376e-01 4.30 -1.817994752e-01 4.32 -1.761613634e-01 4.34 -1.706888908e-01 4.36 -1.653776402e-01 4.38 -1.602232880e-01 4.40 -1.552216040e-01 4.42 -1.499618639e-01 4.44 -1.394039363e-01 4.46 -1.114580060e-01 4.48 -5.534761522e-02 4.50 -4.094284375e-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