"description":"Gives a mapping table of atoms to symmetrically independent atoms in the original cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr":"i",
"name":"original_equivalent_atoms",
"name":"equivalent_atoms_original",
"shape":[
"number_of_atoms"
],
...
...
@@ -3443,7 +3443,7 @@
"derived":true,
"description":"Wyckoff letters for atoms in the original cell.",
"dtypeStr":"C",
"name":"original_wyckoff_letters",
"name":"wyckoff_letters_original",
"shape":[
"number_of_atoms"
],
...
...
@@ -3472,9 +3472,9 @@
"derived":true,
"description":"Atomic numbers in the primitive cell.",
"dtypeStr":"i",
"name":"primitive_atomic_numbers",
"name":"atomic_numbers_primitive",
"shape":[
"primitive_number_of_atoms"
"number_of_atoms_primitive"
],
"superNames":[
"section_primitive_system"
...
...
@@ -3483,9 +3483,9 @@
"derived":true,
"description":"Gives a mapping table of atoms to symmetrically independent atoms in the primitive cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr":"i",
"name":"primitive_equivalent_atoms",
"name":"equivalent_atoms_primitive",
"shape":[
"primitive_number_of_atoms"
"number_of_atoms_primitive"
],
"superNames":[
"section_primitive_system"
...
...
@@ -3494,7 +3494,7 @@
"derived":true,
"description":"Primitive lattice vectors. The vectors are the rows of this matrix.",
"dtypeStr":"f",
"name":"primitive_lattice",
"name":"lattice_vectors_primitive",
"shape":[
3,
3
...
...
@@ -3507,9 +3507,9 @@
"derived":true,
"description":"Atom positions in the primitive cell in reduced units.",
"dtypeStr":"f",
"name":"primitive_positions",
"name":"atom_positions_primitive",
"shape":[
"primitive_number_of_atoms",
"number_of_atoms_primitive",
3
],
"superNames":[
...
...
@@ -3519,9 +3519,9 @@
"derived":true,
"description":"Wyckoff letters for atoms in the primitive cell.",
"dtypeStr":"C",
"name":"primitive_wyckoff_letters",
"name":"wyckoff_letters_primitive",
"shape":[
"primitive_number_of_atoms"
"number_of_atoms_primitive"
],
"superNames":[
"section_primitive_system"
...
...
@@ -3539,9 +3539,9 @@
"derived":true,
"description":"Atomic numbers of the atoms in the standardized cell.",
"dtypeStr":"i",
"name":"std_atomic_numbers",
"name":"atomic_numbers_std",
"shape":[
"number_of_atoms"
"number_of_atoms_std"
],
"superNames":[
"section_std_system"
...
...
@@ -3550,18 +3550,18 @@
"derived":true,
"description":"Gives a mapping table of atoms to symmetrically independent atoms in the standardized cell. This is used to find symmetrically equivalent atoms.",
"dtypeStr":"i",
"name":"std_equivalent_atoms",
"name":"equivalent_atoms_std",
"shape":[
"std_number_of_atoms"
"number_of_atoms_std"
],
"superNames":[
"section_std_system"
]
},{
"derived":true,
"description":"Standardized lattice vectors of the conventional cell chosen as described in https://atztogo.github.io/spglib/definition.html#def-standardized-unit-cell. The vectors are the rows of this matrix.",
"description":"Standardized lattice vectors of the conventional cell. The vectors are the rows of this matrix.",
"dtypeStr":"f",
"name":"std_lattice",
"name":"lattice_vectors_std",
"shape":[
3,
3
...
...
@@ -3574,7 +3574,7 @@
"derived":true,
"description":"Standardized atom positions in reduced units.",
"dtypeStr":"f",
"name":"std_positions",
"name":"atom_positions_std",
"shape":[
"number_of_atoms_std",
3
...
...
@@ -3586,9 +3586,9 @@
"derived":true,
"description":"Wyckoff letters for atoms in the standardized cell.",