# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Smirnova-D-E-Starikov-S-V-Vlasova-A-M--Mg-H # implementation = 2018--Smirnova-D-E--Mg-H--LAMMPS--ipr1 # composition = HMg2 # 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 1.230889492e+02 0.98 1.133329004e+02 1.00 1.042988261e+02 1.02 9.587905940e+01 1.04 8.798847411e+01 1.06 8.059785207e+01 1.08 7.370671779e+01 1.10 6.730418433e+01 1.12 6.125835106e+01 1.14 5.570621593e+01 1.16 5.056794182e+01 1.18 4.585656282e+01 1.20 4.154502118e+01 1.22 3.762116051e+01 1.24 3.405637653e+01 1.26 3.080564249e+01 1.28 2.784658759e+01 1.30 2.517099499e+01 1.32 2.276324564e+01 1.34 2.060439538e+01 1.36 1.867528843e+01 1.38 1.694289231e+01 1.40 1.536573544e+01 1.42 1.391103904e+01 1.44 1.256694447e+01 1.46 1.133702133e+01 1.48 1.021433339e+01 1.50 9.185876341e+00 1.52 8.239745144e+00 1.54 7.368045935e+00 1.56 6.575849543e+00 1.58 5.858548330e+00 1.60 5.209547427e+00 1.62 4.620052653e+00 1.64 4.079728517e+00 1.66 3.577765160e+00 1.68 3.107558033e+00 1.70 2.670916803e+00 1.72 2.266645479e+00 1.74 1.893581413e+00 1.76 1.551714865e+00 1.78 1.240375786e+00 1.80 9.563121081e-01 1.82 6.953767997e-01 1.84 4.518423079e-01 1.86 2.235392608e-01 1.88 1.505748816e-02 1.90 -1.758785492e-01 1.92 -3.509296123e-01 1.94 -5.105198243e-01 1.96 -6.550339104e-01 1.98 -7.846869208e-01 2.00 -8.990966032e-01 2.02 -9.983482675e-01 2.04 -1.084293473e+00 2.06 -1.159221805e+00 2.08 -1.225456004e+00 2.10 -1.292192047e+00 2.12 -1.358414741e+00 2.14 -1.426779502e+00 2.16 -1.479968511e+00 2.18 -1.524483819e+00 2.20 -1.563009955e+00 2.22 -1.596478127e+00 2.24 -1.625970549e+00 2.26 -1.654243823e+00 2.28 -1.682822551e+00 2.30 -1.711305086e+00 2.32 -1.737237307e+00 2.34 -1.757846761e+00 2.36 -1.771067402e+00 2.38 -1.776703808e+00 2.40 -1.776453276e+00 2.42 -1.772954898e+00 2.44 -1.768550108e+00 2.46 -1.765064407e+00 2.48 -1.763782403e+00 2.50 -1.765479858e+00 2.52 -1.769373121e+00 2.54 -1.773477357e+00 2.56 -1.777740559e+00 2.58 -1.782212170e+00 2.60 -1.786969929e+00 2.62 -1.792003633e+00 2.64 -1.797198776e+00 2.66 -1.802414321e+00 2.68 -1.807457015e+00 2.70 -1.812107450e+00 2.72 -1.816150262e+00 2.74 -1.819347367e+00 2.76 -1.821390778e+00 2.78 -1.821948605e+00 2.80 -1.820686127e+00 2.82 -1.817318542e+00 2.84 -1.811728351e+00 2.86 -1.803811315e+00 2.88 -1.793504890e+00 2.90 -1.780746675e+00 2.92 -1.765486494e+00 2.94 -1.747754414e+00 2.96 -1.727989964e+00 2.98 -1.706858741e+00 3.00 -1.684917127e+00 3.02 -1.662567012e+00 3.04 -1.640167145e+00 3.06 -1.618110354e+00 3.08 -1.596824485e+00 3.10 -1.576803146e+00 3.12 -1.558567292e+00 3.14 -1.542112783e+00 3.16 -1.527307187e+00 3.18 -1.514263541e+00 3.20 -1.503067574e+00 3.22 -1.493756032e+00 3.24 -1.486323587e+00 3.26 -1.480738232e+00 3.28 -1.476958987e+00 3.30 -1.474637607e+00 3.32 -1.472133725e+00 3.34 -1.469172374e+00 3.36 -1.465688074e+00 3.38 -1.461624794e+00 3.40 -1.456955344e+00 3.42 -1.451694437e+00 3.44 -1.445925828e+00 3.46 -1.439883006e+00 3.48 -1.433888547e+00 3.50 -1.428291652e+00 3.52 -1.423465120e+00 3.54 -1.419717506e+00 3.56 -1.416906879e+00 3.58 -1.414559368e+00 3.60 -1.412206908e+00 3.62 -1.409476609e+00 3.64 -1.406124116e+00 3.66 -1.402071898e+00 3.68 -1.397412560e+00 3.70 -1.392270388e+00 3.72 -1.386766360e+00 3.74 -1.381029069e+00 3.76 -1.375180122e+00 3.78 -1.369325155e+00 3.80 -1.363547780e+00 3.82 -1.357908309e+00 3.84 -1.352442164e+00 3.86 -1.347147537e+00 3.88 -1.341824112e+00 3.90 -1.336383039e+00 3.92 -1.330849403e+00 3.94 -1.325256695e+00 3.96 -1.319628355e+00 3.98 -1.313961404e+00 4.00 -1.308246983e+00 4.02 -1.302471283e+00 4.04 -1.296616338e+00 4.06 -1.290659441e+00 4.08 -1.284573636e+00 4.10 -1.278326888e+00 4.12 -1.271883515e+00 4.14 -1.265205191e+00 4.16 -1.258249662e+00 4.18 -1.250968450e+00 4.20 -1.243308381e+00 4.22 -1.235242060e+00 4.24 -1.226774265e+00 4.26 -1.217914288e+00 4.28 -1.208681415e+00 4.30 -1.199097912e+00 4.32 -1.189188180e+00 4.34 -1.178978697e+00 4.36 -1.168499770e+00 4.38 -1.157784368e+00 4.40 -1.146869592e+00 4.42 -1.135794616e+00 4.44 -1.124602730e+00 4.46 -1.113342243e+00 4.48 -1.102067996e+00 4.50 -1.090840182e+00 4.52 -1.079724869e+00 4.54 -1.068792903e+00 4.56 -1.058106271e+00 4.58 -1.047652901e+00 4.60 -1.037392363e+00 4.62 -1.027279925e+00 4.64 -1.017268354e+00 4.66 -1.007305756e+00 4.68 -9.973387138e-01 4.70 -9.873107133e-01 4.72 -9.771616139e-01 4.74 -9.668256107e-01 4.76 -9.562318838e-01 4.78 -9.452992460e-01 4.80 -9.339374540e-01 4.82 -9.220484167e-01 4.84 -9.095285454e-01 4.86 -8.962745695e-01 4.88 -8.822734437e-01 4.90 -8.675732173e-01 4.92 -8.522384413e-01 4.94 -8.363532257e-01 4.96 -8.200237444e-01 4.98 -8.033664264e-01 5.00 -7.865090741e-01 5.02 -7.695873527e-01 5.04 -7.527457465e-01 5.06 -7.361353324e-01 5.08 -7.199133362e-01 5.10 -7.042395180e-01 5.12 -6.892764209e-01 5.14 -6.751886317e-01 5.16 -6.621378679e-01 5.18 -6.501838403e-01 5.20 -6.392724858e-01 5.22 -6.293261720e-01 5.24 -6.202534893e-01 5.26 -6.119573873e-01 5.28 -6.043148114e-01 5.30 -5.971885680e-01 5.32 -5.904384383e-01 5.34 -5.839215105e-01 5.36 -5.774923512e-01 5.38 -5.710035111e-01 5.40 -5.643126241e-01 5.42 -5.572810599e-01 5.44 -5.497674282e-01 5.46 -5.416282119e-01 5.48 -5.327582828e-01 5.50 -5.230937860e-01 5.52 -5.125668771e-01 5.54 -5.011047558e-01 5.56 -4.886288492e-01 5.58 -4.750544875e-01 5.60 -4.602901273e-01 5.62 -4.442917940e-01 5.64 -4.271366877e-01 5.66 -4.089251204e-01 5.68 -3.897657510e-01 5.70 -3.697755076e-01 5.72 -3.490734953e-01 5.74 -3.277889263e-01 5.76 -3.060633208e-01 5.78 -2.840502936e-01 5.80 -2.619155403e-01 5.82 -2.398354699e-01 5.84 -2.179962021e-01 5.86 -1.965919781e-01 5.88 -1.758233678e-01 5.90 -1.558957040e-01 5.92 -1.370183333e-01 5.94 -1.193968349e-01 5.96 -1.032219560e-01 5.98 -8.853313713e-02 6.00 -7.525856608e-02