forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
garnet.cif
159 lines (156 loc) · 4.22 KB
/
garnet.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
data_86350-ICSD
#2017 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 86350
_audit_creation_date 1999/11/30
_chemical_name_systematic 'Tricalcium Dialuminium Trisilicate'
_chemical_formula_structural 'Ca3 Al2 Si3 O12'
_chemical_formula_sum 'Al2 Ca3 O12 Si3'
_chemical_name_mineral Grossular
_publ_section_title
;
Static lattice energy minimization and lattice dynamics calculations
on aluminosilicate materials
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1991 76 * 313 331 AMMIAY
_publ_author_name 'Winkler, B.;Dove, M.T.;Leslie, M.'
_cell_length_a 11.565
_cell_length_b 11.565
_cell_length_c 11.565
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 1546.81
_cell_formula_units_Z 8
_symmetry_space_group_name_H-M 'I a -3 d'
_symmetry_Int_Tables_number 230
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-z+3/4, y+1/4, x+3/4'
2 'z+3/4, -y+3/4, x+1/4'
3 'z+1/4, y+3/4, -x+3/4'
4 '-z+1/4, -y+1/4, -x+1/4'
5 'y+1/4, x+3/4, -z+3/4'
6 '-y+3/4, x+1/4, z+3/4'
7 'y+3/4, -x+3/4, z+1/4'
8 '-y+1/4, -x+1/4, -z+1/4'
9 'x+3/4, -z+3/4, y+1/4'
10 'x+1/4, z+3/4, -y+3/4'
11 '-x+3/4, z+1/4, y+3/4'
12 '-x+1/4, -z+1/4, -y+1/4'
13 'z+3/4, -y+1/4, -x+3/4'
14 '-z+3/4, y+3/4, -x+1/4'
15 '-z+1/4, -y+3/4, x+3/4'
16 'z+1/4, y+1/4, x+1/4'
17 '-y+1/4, -x+3/4, z+3/4'
18 'y+3/4, -x+1/4, -z+3/4'
19 '-y+3/4, x+3/4, -z+1/4'
20 'y+1/4, x+1/4, z+1/4'
21 '-x+3/4, z+3/4, -y+1/4'
22 '-x+1/4, -z+3/4, y+3/4'
23 'x+3/4, -z+1/4, -y+3/4'
24 'x+1/4, z+1/4, y+1/4'
25 '-z+1/2, x+1/2, y'
26 'z+1/2, x, -y+1/2'
27 'z, -x+1/2, y+1/2'
28 '-z, -x, -y'
29 'y, -z+1/2, x+1/2'
30 '-y+1/2, z+1/2, x'
31 'y+1/2, z, -x+1/2'
32 '-y, -z, -x'
33 'x+1/2, y, -z+1/2'
34 'x, -y+1/2, z+1/2'
35 '-x+1/2, y+1/2, z'
36 '-x, -y, -z'
37 'z+1/2, -x+1/2, -y'
38 '-z+1/2, -x, y+1/2'
39 '-z, x+1/2, -y+1/2'
40 'z, x, y'
41 '-y, z+1/2, -x+1/2'
42 'y+1/2, -z+1/2, -x'
43 '-y+1/2, -z, x+1/2'
44 'y, z, x'
45 '-x+1/2, -y, z+1/2'
46 '-x, y+1/2, -z+1/2'
47 'x+1/2, -y+1/2, -z'
48 'x, y, z'
49 '-z+1/4, y+3/4, x+1/4'
50 'z+1/4, -y+1/4, x+3/4'
51 'z+3/4, y+1/4, -x+1/4'
52 '-z+3/4, -y+3/4, -x+3/4'
53 'y+3/4, x+1/4, -z+1/4'
54 '-y+1/4, x+3/4, z+1/4'
55 'y+1/4, -x+1/4, z+3/4'
56 '-y+3/4, -x+3/4, -z+3/4'
57 'x+1/4, -z+1/4, y+3/4'
58 'x+3/4, z+1/4, -y+1/4'
59 '-x+1/4, z+3/4, y+1/4'
60 '-x+3/4, -z+3/4, -y+3/4'
61 'z+1/4, -y+3/4, -x+1/4'
62 '-z+1/4, y+1/4, -x+3/4'
63 '-z+3/4, -y+1/4, x+1/4'
64 'z+3/4, y+3/4, x+3/4'
65 '-y+3/4, -x+1/4, z+1/4'
66 'y+1/4, -x+3/4, -z+1/4'
67 '-y+1/4, x+1/4, -z+3/4'
68 'y+3/4, x+3/4, z+3/4'
69 '-x+1/4, z+1/4, -y+3/4'
70 '-x+3/4, -z+1/4, y+1/4'
71 'x+1/4, -z+3/4, -y+1/4'
72 'x+3/4, z+3/4, y+3/4'
73 '-z, x, y+1/2'
74 'z, x+1/2, -y'
75 'z+1/2, -x, y'
76 '-z+1/2, -x+1/2, -y+1/2'
77 'y+1/2, -z, x'
78 '-y, z, x+1/2'
79 'y, z+1/2, -x'
80 '-y+1/2, -z+1/2, -x+1/2'
81 'x, y+1/2, -z'
82 'x+1/2, -y, z'
83 '-x, y, z+1/2'
84 '-x+1/2, -y+1/2, -z+1/2'
85 'z, -x, -y+1/2'
86 '-z, -x+1/2, y'
87 '-z+1/2, x, -y'
88 'z+1/2, x+1/2, y+1/2'
89 '-y+1/2, z, -x'
90 'y, -z, -x+1/2'
91 '-y, -z+1/2, x'
92 'y+1/2, z+1/2, x+1/2'
93 '-x, -y+1/2, z'
94 '-x+1/2, y, -z'
95 'x, -y, -z+1/2'
96 'x+1/2, y+1/2, z+1/2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3
Ca2+ 2
O2- -2
Si4+ 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Ca1 Ca2+ 24 c 0.125 0 0.25 1. 0
Al1 Al3+ 16 a 0 0 0 1. 0
Si1 Si4+ 24 d 0.375 0 0.25 1. 0
O1 O2- 96 h 0.0356 0.0515 0.6506 1. 0
#End of data_86350-ICSD