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Example_CZTS-Vacancies-AIMS.out
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216 lines (148 loc) · 8.92 KB
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AtomicSubstitutions: Performing substitution 1 (Cu -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 16 | 2
AtomicSubstitutions: Performing substitution 2 (Cu -> None)
AtomicSubstitutions: Initial structure set contains 2 structure(s)
AtomicSubstitutions: Substituted set contained 10 structure(s)
AtomicSubstitutions: Filtering/merging removed 2 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 16 | 2
4 P2_1 | 64 | 2
3 P2 | 32 | 2
1 P1 | 128 | 2
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Cu -> None | 2 | 16 | 16
2 Cu -> None | 8 | 240 | 240
AtomicSubstitutions: Performing substitution 1 (Zn -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 8 | 1
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Zn -> None | 1 | 8 | 8
AtomicSubstitutions: Performing substitution 1 (Sn -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 8 | 1
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Sn -> None | 1 | 8 | 8
AtomicSubstitutions: Performing substitution 1 (S -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
1 P1 | 32 | 1
AtomicSubstitutions: Performing substitution 2 (S -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
AtomicSubstitutions: Substituted set contained 31 structure(s)
AtomicSubstitutions: Filtering/merging removed 10 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
4 P2_1 | 128 | 4
3 P2 | 128 | 4
1 P1 | 736 | 13
AtomicSubstitutions: Performing substitution 3 (S -> None)
AtomicSubstitutions: Initial structure set contains 21 structure(s)
AtomicSubstitutions: Substituted set contained 465 structure(s)
AtomicSubstitutions: Filtering/merging removed 310 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
1 P1 | 29,760 | 155
AtomicSubstitutions: Performing substitution 4 (S -> None)
AtomicSubstitutions: Initial structure set contains 155 structure(s)
AtomicSubstitutions: Substituted set contained 4495 structure(s)
AtomicSubstitutions: Filtering/merging removed 3325 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 1,536 | 8
4 P2_1 | 10,368 | 30
3 P2 | 8,832 | 26
1 P1 | 842,304 | 1,106
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 S -> None | 1 | 32 | 32
2 S -> None | 21 | 992 | 992
3 S -> None | 155 | 29,760 | 29,760
4 S -> None | 1,170 | 863,040 | 863,040
AtomicSubstitutions: Performing substitution 1 (Cu -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 16 | 2
AtomicSubstitutions: Performing substitution 2 (Cu -> None)
AtomicSubstitutions: Initial structure set contains 2 structure(s)
AtomicSubstitutions: Substituted set contained 10 structure(s)
AtomicSubstitutions: Filtering/merging removed 2 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 16 | 2
4 P2_1 | 64 | 2
3 P2 | 32 | 2
1 P1 | 128 | 2
AtomicSubstitutions: Performing substitution 3 (S -> None)
AtomicSubstitutions: Initial structure set contains 8 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
1 P1 | 7,680 | 120
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Cu -> None | - | - | 16
2 Cu -> None | - | - | 240
3 S -> None | 120 | 7,680 | 7,680
AtomicSubstitutions: Performing substitution 1 (Zn -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 8 | 1
AtomicSubstitutions: Performing substitution 2 (S -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
1 P1 | 256 | 8
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Zn -> None | - | - | 8
2 S -> None | 8 | 256 | 256
AtomicSubstitutions: Performing substitution 1 (Sn -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
81 P-4 | 8 | 1
AtomicSubstitutions: Performing substitution 2 (S -> None)
AtomicSubstitutions: Initial structure set contains 1 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
1 P1 | 256 | 8
AtomicSubstitutions: Performing substitution 3 (S -> None)
AtomicSubstitutions: Initial structure set contains 8 structure(s)
AtomicSubstitutions: Substituted set contained 248 structure(s)
AtomicSubstitutions: Filtering/merging removed 120 structure(s)
Spacegroup | # Structures | # Unique
------------------------------------------------------
3 P2 | 256 | 8
1 P1 | 7,680 | 120
AtomicSubstitutions: All substitutions performed.
Substitution | # Structures | sum(Degeneracy) | Permutations
----------------------------------------------------------------------
0 None | 1 | 1 | 1
1 Sn -> None | - | - | 8
2 S -> None | - | - | 256
3 S -> None | 128 | 7,936 | 7,936