These files contain the coordinates of the surface reconstructions that are shown in Fig 5,6,7,8 of the publication: "Surface reconstructions and premelting of the (100) CaF2 surface" Somayeh Faraji, S Alireza Ghasemi, Behnam Parsaeifard, Stefan Goedecker Physical Chemistry Chemical Physics 21, 16270 (2019). doi:10.1039/C9CP02213A All the structures are relaxed with the BigDFT code using the PBE functional and the pseudopotentials contained in the psppar* files. The input parameters for the BigDFT calculations are in the input.yaml file. Files: psppar.F - pseudopotentials for F psppar.Ca - pseudopotentials for Ca input.yaml - input parameters for the calculations with the BigDFT code CaF2_001_surfaces_reconstructions/str01_Fig5_a/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str02_Fig5_b/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str03_Fig5_c/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str04_Fig5_d/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str05_Fig5_e/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str06_Fig5_f/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str07_Fig5_g/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str08_Fig5_h/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str09_Fig5_i/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str10_Fig5_j/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str11_Fig5_k/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str12_Fig5_l/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str13_Fig5_m/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str14_Fig5_n/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str15_Fig5_o/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str16_Fig5_p/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str17_Fig5_q/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str18_Fig5_r/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str19_Fig5_s/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str20_Fig5_t/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str21_Fig6_a/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str22_Fig6_b/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str23_Fig6_c/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str24_Fig6_d/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str25_Fig6_e/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str26_Fig6_f/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str27_Fig6_g/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str28_Fig6_h/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str29_Fig6_i/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str30_Fig6_j/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str31_Fig6_k/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str32_Fig6_l/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str33_Fig6_m/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str34_Fig6_n/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str35_Fig6_o/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str36_Fig6_p/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str37_Fig6_q/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str38_Fig6_r/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str39_Fig6_s/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str40_Fig6_t/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str41_Fig7_a/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str42_Fig7_b/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str43_Fig7_c/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str44_Fig7_d/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str45_Fig7_e/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str46_Fig7_f/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str47_Fig7_g/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str48_Fig7_h/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str49_Fig7_i/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str50_Fig7_j/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str51_Fig7_k/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str52_Fig7_l/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str53_Fig7_m/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str54_Fig7_n/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str55_Fig7_o/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str56_Fig7_p/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str57_Fig7_q/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str58_Fig7_r/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str59_Fig7_s/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str60_Fig7_t/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str61_Fig8_a/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str62_Fig8_b/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str63_Fig8_c/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str64_Fig8_d/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str65_Fig8_e/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str66_Fig8_f/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str67_Fig8_g/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str68_Fig8_h/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str69_Fig8_i/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str70_Fig8_j/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str71_Fig8_k/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str72_Fig8_l/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str73_Fig8_m/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str74_Fig8_n/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str75_Fig8_o/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str76_Fig8_p/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str77_Fig8_q/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str78_Fig8_r/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str79_Fig8_s/final_posinp.xyz - final positions CaF2_001_surfaces_reconstructions/str80_Fig8_t/final_posinp.xyz - final positions