Skip to content

Commit

Permalink
SiC_Si
Browse files Browse the repository at this point in the history
  • Loading branch information
Wandecairang committed Sep 10, 2024
1 parent 55aad3c commit 87f9f3d
Show file tree
Hide file tree
Showing 105 changed files with 225,537 additions and 0 deletions.
Empty file.
Empty file.
206 changes: 206 additions & 0 deletions Simulations data/SiC/Surface/SiC_Si/Adsorption/CONTCAR
Original file line number Diff line number Diff line change
@@ -0,0 +1,206 @@
POSCAR
1.00000000000000
9.2842500000000001 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.7205300000000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 19.4957999999999991
C F Si K
48 1 48 1
Selective dynamics
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
0.1666669999999968 0.2500000000000000 0.0000000000000000 F F F
0.0000000000000000 0.0000000000000000 0.3894450000000020 F F F
0.1666669999999968 0.2500000000000000 0.3894450000000020 F F F
0.0000000000000000 0.1666659999999993 0.1301800000000028 F F F
0.1666669999999968 0.4166659999999993 0.1301800000000028 F F F
0.0000000000000000 0.3333340000000007 0.2598520000000022 F F F
0.1666669999999968 0.0833330000000032 0.2598520000000022 F F F
0.3333330000000032 0.0000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.2500000000000000 0.0000000000000000 F F F
0.3333330000000032 0.0000000000000000 0.3894450000000020 F F F
0.5000000000000000 0.2500000000000000 0.3894450000000020 F F F
0.3333330000000032 0.1666659999999993 0.1301800000000028 F F F
0.5000000000000000 0.4166659999999993 0.1301800000000028 F F F
0.3333330000000032 0.3333340000000007 0.2598520000000022 F F F
0.5000000000000000 0.0833330000000032 0.2598520000000022 F F F
0.6666669999999968 0.0000000000000000 0.0000000000000000 F F F
0.8333330000000032 0.2500000000000000 0.0000000000000000 F F F
0.6666669999999968 0.0000000000000000 0.3894450000000020 F F F
0.8333330000000032 0.2500000000000000 0.3894450000000020 F F F
0.6666669999999968 0.1666659999999993 0.1301800000000028 F F F
0.8333330000000032 0.4166659999999993 0.1301800000000028 F F F
0.6666669999999968 0.3333340000000007 0.2598520000000022 F F F
0.8333330000000032 0.0833340000000007 0.2598520000000022 F F F
0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F
0.1666669999999968 0.7500000000000000 0.0000000000000000 F F F
0.0000000000000000 0.5000000000000000 0.3894450000000020 F F F
0.1666669999999968 0.7500000000000000 0.3894450000000020 F F F
0.0000000000000000 0.6666659999999993 0.1301800000000028 F F F
0.1666669999999968 0.9166659999999993 0.1301800000000028 F F F
0.0000000000000000 0.8333340000000007 0.2598520000000022 F F F
0.1666669999999968 0.5833340000000007 0.2598520000000022 F F F
0.3333330000000032 0.5000000000000000 0.0000000000000000 F F F
0.5000000000000000 0.7500000000000000 0.0000000000000000 F F F
0.3333330000000032 0.5000000000000000 0.3894450000000020 F F F
0.5000000000000000 0.7500000000000000 0.3894450000000020 F F F
0.3333330000000032 0.6666659999999993 0.1301800000000028 F F F
0.5000000000000000 0.9166669999999968 0.1301800000000028 F F F
0.3333330000000032 0.8333340000000007 0.2598520000000022 F F F
0.5000000000000000 0.5833340000000007 0.2598520000000022 F F F
0.6666669999999968 0.5000000000000000 0.0000000000000000 F F F
0.8333330000000032 0.7500000000000000 0.0000000000000000 F F F
0.6666669999999968 0.5000000000000000 0.3894450000000020 F F F
0.8333330000000032 0.7500000000000000 0.3894450000000020 F F F
0.6666669999999968 0.6666659999999993 0.1301800000000028 F F F
0.8333330000000032 0.9166669999999968 0.1301800000000028 F F F
0.6666669999999968 0.8333340000000007 0.2598520000000022 F F F
0.8333330000000032 0.5833340000000007 0.2598520000000022 F F F
0.1705224546715173 0.7346552397160353 0.5502766923148958 T T T
0.0000000000000000 0.0000000000000000 0.0976240000000033 F F F
0.1666669999999968 0.2500000000000000 0.0976240000000033 F F F
0.9751179276926861 0.9890142887234216 0.4864878296756953 T T T
0.1626024991585034 0.2548411288644273 0.4861397055916775 T T T
0.0000000000000000 0.1666659999999993 0.2275319999999965 F F F
0.1666669999999968 0.4166659999999993 0.2275319999999965 F F F
0.0000000000000000 0.3333340000000007 0.3572070000000025 F F F
0.1666669999999968 0.0833330000000032 0.3572070000000025 F F F
0.3333330000000032 0.0000000000000000 0.0976240000000033 F F F
0.5000000000000000 0.2500000000000000 0.0976240000000033 F F F
0.3543598258304858 0.9919288270896560 0.4861679498302570 T T T
0.4911172980010290 0.2515076551447472 0.4868794586301720 T T T
0.3333330000000032 0.1666659999999993 0.2275319999999965 F F F
0.5000000000000000 0.4166659999999993 0.2275319999999965 F F F
0.3333330000000032 0.3333340000000007 0.3572070000000025 F F F
0.5000000000000000 0.0833330000000032 0.3572070000000025 F F F
0.6666669999999968 0.0000000000000000 0.0976240000000033 F F F
0.8333330000000032 0.2500000000000000 0.0976240000000033 F F F
0.6681874335583531 0.9857371376053777 0.4864114658664770 T T T
0.8416450489318424 0.2572204760326210 0.4869170803082232 T T T
0.6666669999999968 0.1666659999999993 0.2275319999999965 F F F
0.8333330000000032 0.4166659999999993 0.2275319999999965 F F F
0.6666669999999968 0.3333340000000007 0.3572070000000025 F F F
0.8333330000000032 0.0833340000000007 0.3572070000000025 F F F
0.0000000000000000 0.5000000000000000 0.0976240000000033 F F F
0.1666669999999968 0.7500000000000000 0.0976240000000033 F F F
0.9913948135623312 0.4752003874457109 0.4862773980778403 T T T
0.1647663396731969 0.8271571453815592 0.4821430063869306 T T T
0.0000000000000000 0.6666659999999993 0.2275319999999965 F F F
0.1666669999999968 0.9166659999999993 0.2275319999999965 F F F
0.0000000000000000 0.8333340000000007 0.3572070000000025 F F F
0.1666669999999968 0.5833340000000007 0.3572070000000025 F F F
0.3333330000000032 0.5000000000000000 0.0976240000000033 F F F
0.5000000000000000 0.7500000000000000 0.0976240000000033 F F F
0.3321562423064520 0.4688624261113675 0.4869976458281517 T T T
0.5230838112112790 0.7654979005826549 0.4867801791398515 T T T
0.3333330000000032 0.6666659999999993 0.2275319999999965 F F F
0.5000000000000000 0.9166669999999968 0.2275319999999965 F F F
0.3333330000000032 0.8333340000000007 0.3572070000000025 F F F
0.5000000000000000 0.5833340000000007 0.3572070000000025 F F F
0.6666669999999968 0.5000000000000000 0.0976240000000033 F F F
0.8333330000000032 0.7500000000000000 0.0976240000000033 F F F
0.6802271569915168 0.5022676676165567 0.4869261704190075 T T T
0.8123990306202138 0.7578708753745125 0.4860982342362369 T T T
0.6666669999999968 0.6666659999999993 0.2275319999999965 F F F
0.8333330000000032 0.9166669999999968 0.2275319999999965 F F F
0.6666669999999968 0.8333340000000007 0.3572070000000025 F F F
0.8333330000000032 0.5833340000000007 0.3572070000000025 F F F
0.3627729972257069 0.6424237647529477 0.6382387814947339 T T T

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
5 changes: 5 additions & 0 deletions Simulations data/SiC/Surface/SiC_Si/Adsorption/DOSCAR
Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
98 98 0 0
0.1980059E+02 0.9284250E-09 0.1072053E-08 0.1949580E-08 0.5000000E-15
1.000000000000000E-004
CAR
ni3al
6 changes: 6 additions & 0 deletions Simulations data/SiC/Surface/SiC_Si/Adsorption/EIGENVAL
Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
98 98 300 1
0.1980059E+02 0.9284250E-09 0.1072053E-08 0.1949580E-08 0.5000000E-15
1.000000000000000E-004
CAR
ni3al
400 7 250
Empty file.
Empty file.
Loading

0 comments on commit 87f9f3d

Please sign in to comment.