# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Al # implementation = 2017--Kim-J-S--Pt-Al--LAMMPS--ipr1 # composition = AlPt2 # 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 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 8.048261383e+02 1.06 7.452119473e+02 1.08 6.898208149e+02 1.10 6.383611974e+02 1.12 5.905613123e+02 1.14 5.461678153e+02 1.16 5.049445708e+02 1.18 4.666714973e+02 1.20 4.311434955e+02 1.22 3.981694411e+02 1.24 3.675712495e+02 1.26 3.391829985e+02 1.28 3.128501122e+02 1.30 2.884285963e+02 1.32 2.657843269e+02 1.34 2.447923836e+02 1.36 2.253364304e+02 1.38 2.073081339e+02 1.40 1.906066240e+02 1.42 1.751379877e+02 1.44 1.608147982e+02 1.46 1.475556750e+02 1.48 1.352848736e+02 1.50 1.239319019e+02 1.52 1.134311637e+02 1.54 1.037216242e+02 1.56 9.474650021e+01 1.58 8.645296865e+01 1.60 7.879189694e+01 1.62 7.171758976e+01 1.64 6.518755412e+01 1.66 5.916227926e+01 1.68 5.360503229e+01 1.70 4.848166682e+01 1.72 4.376044519e+01 1.74 3.941187221e+01 1.76 3.540854060e+01 1.78 3.172498646e+01 1.80 2.833755502e+01 1.82 2.522427503e+01 1.84 2.236474216e+01 1.86 1.974000991e+01 1.88 1.733248832e+01 1.90 1.512584928e+01 1.92 1.310493861e+01 1.94 1.125569384e+01 1.96 9.565067913e+00 1.98 8.020957879e+00 2.00 6.612138678e+00 2.02 5.328201299e+00 2.04 4.159495353e+00 2.06 3.097075464e+00 2.08 2.132651480e+00 2.10 1.258542011e+00 2.12 4.676312876e-01 2.14 -2.466710955e-01 2.16 -8.904675473e-01 2.18 -1.469407339e+00 2.20 -1.988718962e+00 2.22 -2.453240303e+00 2.24 -2.867446645e+00 2.26 -3.235476777e+00 2.28 -3.561157222e+00 2.30 -3.848024810e+00 2.32 -4.099347633e+00 2.34 -4.318144556e+00 2.36 -4.507203328e+00 2.38 -4.669097436e+00 2.40 -4.806201756e+00 2.42 -4.920707104e+00 2.44 -5.014633745e+00 2.46 -5.089843959e+00 2.48 -5.148053694e+00 2.50 -5.190843404e+00 2.52 -5.219668102e+00 2.54 -5.235866702e+00 2.56 -5.240670682e+00 2.58 -5.235212134e+00 2.60 -5.220531228e+00 2.62 -5.197583140e+00 2.64 -5.167244480e+00 2.66 -5.130319251e+00 2.68 -5.087544375e+00 2.70 -5.039594825e+00 2.72 -4.987088371e+00 2.74 -4.930589985e+00 2.76 -4.870615925e+00 2.78 -4.807637513e+00 2.80 -4.742084639e+00 2.82 -4.674349003e+00 2.84 -4.604787123e+00 2.86 -4.533723109e+00 2.88 -4.461451240e+00 2.90 -4.388238347e+00 2.92 -4.314326008e+00 2.94 -4.239932592e+00 2.96 -4.165255139e+00 2.98 -4.090471102e+00 3.00 -4.015739954e+00 3.02 -3.941204675e+00 3.04 -3.866993125e+00 3.06 -3.793219312e+00 3.08 -3.719984557e+00 3.10 -3.647378580e+00 3.12 -3.575480490e+00 3.14 -3.504359706e+00 3.16 -3.434076801e+00 3.18 -3.364684283e+00 3.20 -3.296227314e+00 3.22 -3.228744367e+00 3.24 -3.162267839e+00 3.26 -3.096824607e+00 3.28 -3.032436546e+00 3.30 -2.969120999e+00 3.32 -2.906891212e+00 3.34 -2.845756735e+00 3.36 -2.785723786e+00 3.38 -2.726795586e+00 3.40 -2.668972669e+00 3.42 -2.612253161e+00 3.44 -2.556633041e+00 3.46 -2.502106376e+00 3.48 -2.448665534e+00 3.50 -2.396301384e+00 3.52 -2.345003476e+00 3.54 -2.294760204e+00 3.56 -2.245558954e+00 3.58 -2.197386241e+00 3.60 -2.150227836e+00 3.62 -2.104068871e+00 3.64 -2.058893947e+00 3.66 -2.014687225e+00 3.68 -1.971432507e+00 3.70 -1.929113313e+00 3.72 -1.887712950e+00 3.74 -1.847214570e+00 3.76 -1.807601231e+00 3.78 -1.768855937e+00 3.80 -1.730961691e+00 3.82 -1.693901530e+00 3.84 -1.657658561e+00 3.86 -1.622215989e+00 3.88 -1.587557150e+00 3.90 -1.553665531e+00 3.92 -1.520524792e+00 3.94 -1.488118785e+00 3.96 -1.456431570e+00 3.98 -1.425447426e+00 4.00 -1.395150867e+00 4.02 -1.365526648e+00 4.04 -1.336559775e+00 4.06 -1.308235511e+00 4.08 -1.280539382e+00 4.10 -1.253457179e+00 4.12 -1.226974964e+00 4.14 -1.201079067e+00 4.16 -1.175756094e+00 4.18 -1.150992921e+00 4.20 -1.126776696e+00 4.22 -1.103094839e+00 4.24 -1.079935038e+00 4.26 -1.057285250e+00 4.28 -1.035133696e+00 4.30 -1.013468857e+00 4.32 -9.922794750e-01 4.34 -9.715545463e-01 4.36 -9.512833186e-01 4.38 -9.314552874e-01 4.40 -9.120601915e-01 4.42 -8.930880091e-01 4.44 -8.745289534e-01 4.46 -8.563734683e-01 4.48 -8.386122239e-01 4.50 -8.212361118e-01 4.52 -8.042362410e-01 4.54 -7.876039330e-01 4.56 -7.713307173e-01 4.58 -7.554083273e-01 4.60 -7.398286951e-01 4.62 -7.245839477e-01 4.64 -7.096664022e-01 4.66 -6.950685615e-01 4.68 -6.807831101e-01 4.70 -6.668029098e-01 4.72 -6.531209953e-01 4.74 -6.397305704e-01 4.76 -6.266250036e-01 4.78 -6.137978245e-01 4.80 -6.012427196e-01 4.82 -5.889535283e-01 4.84 -5.769242399e-01 4.86 -5.651489890e-01 4.88 -5.536220524e-01 4.90 -5.423378455e-01 4.92 -5.312909189e-01 4.94 -5.204759549e-01 4.96 -5.098877643e-01 4.98 -4.995212832e-01 5.00 -4.893715697e-01 5.02 -4.794338010e-01 5.04 -4.697032704e-01 5.06 -4.601753845e-01 5.08 -4.508456599e-01 5.10 -4.417097209e-01 5.12 -4.327592169e-01 5.14 -4.237179687e-01 5.16 -4.134153602e-01 5.18 -4.006228794e-01 5.20 -3.894477959e-01 5.22 -3.816562259e-01 5.24 -3.740225989e-01 5.26 -3.665435868e-01 5.28 -3.592159357e-01 5.30 -3.520364642e-01 5.32 -3.450020620e-01 5.34 -3.381096878e-01 5.36 -3.313563683e-01 5.38 -3.247391960e-01 5.40 -3.182553280e-01 5.42 -3.119019845e-01 5.44 -3.056764473e-01 5.46 -2.995760582e-01 5.48 -2.935982179e-01 5.50 -2.877403846e-01 5.52 -2.820000723e-01 5.54 -2.763748501e-01 5.56 -2.708623402e-01 5.58 -2.654602175e-01 5.60 -2.601662077e-01 5.62 -2.549780863e-01 5.64 -2.498936777e-01 5.66 -2.449108539e-01 5.68 -2.400275332e-01 5.70 -2.352416795e-01 5.72 -2.305513010e-01 5.74 -2.259544491e-01 5.76 -2.214492177e-01 5.78 -2.170337420e-01 5.80 -2.127061975e-01 5.82 -2.084647992e-01 5.84 -2.043078008e-01 5.86 -2.002334933e-01 5.88 -1.962402047e-01 5.90 -1.923262990e-01 5.92 -1.881273052e-01 5.94 -1.790125938e-01 5.96 -1.522823498e-01 5.98 -8.769328161e-02 6.00 -8.646406446e-23