# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr # implementation = 2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1 # composition = Cr2Fe # 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 2.403327933e+02 0.90 2.410057144e+02 0.92 2.400990378e+02 0.94 2.384747546e+02 0.96 2.369035798e+02 0.98 2.349232546e+02 1.00 2.320336214e+02 1.02 2.282624654e+02 1.04 2.237923563e+02 1.06 2.190342034e+02 1.08 2.149898538e+02 1.10 2.099421422e+02 1.12 2.029764309e+02 1.14 1.946595514e+02 1.16 1.847326254e+02 1.18 1.731596823e+02 1.20 1.606030358e+02 1.22 1.478697814e+02 1.24 1.354685264e+02 1.26 1.237091978e+02 1.28 1.127734318e+02 1.30 1.027205409e+02 1.32 9.333831665e+01 1.34 8.433794619e+01 1.36 7.571878540e+01 1.38 6.756764186e+01 1.40 5.998228532e+01 1.42 5.293165227e+01 1.44 4.638869438e+01 1.46 4.031748794e+01 1.48 3.469053528e+01 1.50 2.955313215e+01 1.52 2.500004849e+01 1.54 2.106901596e+01 1.56 1.772170215e+01 1.58 1.488588385e+01 1.60 1.248990285e+01 1.62 1.046781849e+01 1.64 8.763966054e+00 1.66 7.323932900e+00 1.68 6.100411505e+00 1.70 5.054520656e+00 1.72 4.155467867e+00 1.74 3.378401427e+00 1.76 2.702736549e+00 1.78 2.109041752e+00 1.80 1.581046292e+00 1.82 1.106538459e+00 1.84 6.762528214e-01 1.86 2.788562288e-01 1.88 -9.074890481e-02 1.90 -4.280523360e-01 1.92 -7.310455325e-01 1.94 -1.004394252e+00 1.96 -1.249883392e+00 1.98 -1.469151819e+00 2.00 -1.664895370e+00 2.02 -1.839745671e+00 2.04 -1.997484244e+00 2.06 -2.141794277e+00 2.08 -2.275666356e+00 2.10 -2.401399614e+00 2.12 -2.520339797e+00 2.14 -2.633563324e+00 2.16 -2.741123284e+00 2.18 -2.842242339e+00 2.20 -2.934634729e+00 2.22 -3.016163403e+00 2.24 -3.085020038e+00 2.26 -3.140121648e+00 2.28 -3.181418851e+00 2.30 -3.210061019e+00 2.32 -3.228551702e+00 2.34 -3.240688803e+00 2.36 -3.249800007e+00 2.38 -3.257113362e+00 2.40 -3.261604396e+00 2.42 -3.261420425e+00 2.44 -3.255336670e+00 2.46 -3.243221910e+00 2.48 -3.225417501e+00 2.50 -3.202308341e+00 2.52 -3.174274378e+00 2.54 -3.141695697e+00 2.56 -3.104946316e+00 2.58 -3.064261780e+00 2.60 -3.019849617e+00 2.62 -2.972196362e+00 2.64 -2.921861913e+00 2.66 -2.869442921e+00 2.68 -2.815566491e+00 2.70 -2.760886658e+00 2.72 -2.705907167e+00 2.74 -2.651000396e+00 2.76 -2.596471331e+00 2.78 -2.542594422e+00 2.80 -2.489663576e+00 2.82 -2.437991362e+00 2.84 -2.387841678e+00 2.86 -2.339469549e+00 2.88 -2.293125634e+00 2.90 -2.249033120e+00 2.92 -2.207192838e+00 2.94 -2.167462417e+00 2.96 -2.129655874e+00 2.98 -2.093528414e+00 3.00 -2.058831871e+00 3.02 -2.025318540e+00 3.04 -1.992740508e+00 3.06 -1.960842941e+00 3.08 -1.929364913e+00 3.10 -1.898044358e+00 3.12 -1.866617704e+00 3.14 -1.834819157e+00 3.16 -1.802379871e+00 3.18 -1.769101978e+00 3.20 -1.735008793e+00 3.22 -1.700161824e+00 3.24 -1.664622614e+00 3.26 -1.628464512e+00 3.28 -1.591794738e+00 3.30 -1.554777549e+00 3.32 -1.517627188e+00 3.34 -1.480564346e+00 3.36 -1.443762374e+00 3.38 -1.407301837e+00 3.40 -1.371201380e+00 3.42 -1.335468615e+00 3.44 -1.300144416e+00 3.46 -1.265249609e+00 3.48 -1.230764124e+00 3.50 -1.196660881e+00 3.52 -1.162905980e+00 3.54 -1.129457101e+00 3.56 -1.096261492e+00 3.58 -1.063253658e+00 3.60 -1.030352800e+00 3.62 -9.974603327e-01 3.64 -9.644582274e-01 3.66 -9.312095007e-01 3.68 -8.975633257e-01 3.70 -8.633685138e-01 3.72 -8.285017917e-01 3.74 -7.929263097e-01 3.76 -7.567588888e-01 3.78 -7.203216152e-01 3.80 -6.841842064e-01 3.82 -6.491374988e-01 3.84 -6.160601826e-01 3.86 -5.856830991e-01 3.88 -5.584496317e-01 3.90 -5.340855953e-01 3.92 -5.123996427e-01 3.94 -4.930238781e-01 3.96 -4.754143154e-01 3.98 -4.591498692e-01 4.00 -4.440119381e-01 4.02 -4.300214958e-01 4.04 -4.171069527e-01 4.06 -4.051839385e-01 4.08 -3.941922083e-01 4.10 -3.840688715e-01 4.12 -3.747238423e-01 4.14 -3.660653672e-01 4.16 -3.580123166e-01 4.18 -3.504940095e-01 4.20 -3.434453655e-01 4.22 -3.368049757e-01 4.24 -3.305163994e-01 4.26 -3.245250112e-01 4.28 -3.187537156e-01 4.30 -3.131592923e-01 4.32 -3.077246933e-01 4.34 -3.024212799e-01 4.36 -2.972053968e-01 4.38 -2.920287810e-01 4.40 -2.868363808e-01 4.42 -2.815689342e-01 4.44 -2.761706140e-01 4.46 -2.705712002e-01 4.48 -2.647071489e-01 4.50 -2.585446690e-01 4.52 -2.520645756e-01 4.54 -2.452437279e-01 4.56 -2.380605256e-01 4.58 -2.304276524e-01 4.60 -2.223523529e-01 4.62 -2.139714440e-01 4.64 -2.054943330e-01 4.66 -1.972109001e-01 4.68 -1.894577214e-01 4.70 -1.825383112e-01 4.72 -1.766317059e-01 4.74 -1.717457806e-01 4.76 -1.678066502e-01 4.78 -1.645861549e-01 4.80 -1.617736185e-01 4.82 -1.591304847e-01 4.84 -1.565005345e-01 4.86 -1.538018950e-01 4.88 -1.509976966e-01 4.90 -1.480623432e-01 4.92 -1.449779728e-01 4.94 -1.417328359e-01 4.96 -1.383196889e-01 4.98 -1.347343714e-01 5.00 -1.309745238e-01 5.02 -1.270383922e-01 5.04 -1.229236795e-01 5.06 -1.186053586e-01 5.08 -1.140854484e-01 5.10 -1.093928691e-01 5.12 -1.045456636e-01 5.14 -9.955142605e-02 5.16 -9.440760293e-02 5.18 -8.910181040e-02 5.20 -8.361242923e-02 5.22 -7.790993007e-02 5.24 -7.195965120e-02 5.26 -6.572712603e-02 5.28 -5.918734388e-02 5.30 -5.233927866e-02 5.32 -4.522584557e-02 5.34 -3.795627088e-02 5.36 -3.072238878e-02 5.38 -2.379495105e-02 5.40 -1.748717033e-02 5.42 -1.208684441e-02 5.44 -7.781204364e-03 5.46 -4.610578693e-03 5.48 -2.472556751e-03 5.50 -1.168406732e-03 5.52 -4.641973299e-04 5.54 -1.414972968e-04 5.56 -2.682086627e-05 5.58 -1.605797206e-06 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