ground_truth
stringclasses 273
values | perturbed
stringlengths 728
1.97k
|
|---|---|
# generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.00000000 0.00000000 0.00000000 1
H H1 4 0.00000000 0.00000000 0.50000000 1
|
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103267
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 -0.03002014 0.04705418 -0.03471586 1.0
Li Li0 1 0.52999775 0.47943514 -0.00213785 1.0
Li Li0 1 0.51854990 -0.00331338 0.45627717 1.0
Li Li0 1 -0.01573460 0.48896044 0.48992665 1.0
H H1 1 -0.00828845 -0.04520777 0.54957383 1.0
H H1 1 0.48686708 0.04023570 -0.02567616 1.0
H H1 1 0.01176867 0.47433194 0.01302119 1.0
H H1 1 0.48362676 0.48163889 0.51864959 1.0
|
# generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.00000000 0.00000000 0.00000000 1
H H1 4 0.00000000 0.00000000 0.50000000 1
|
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103267
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.02078526 0.03388151 0.03512922 1.0
Li Li0 1 0.48004958 0.46186359 -0.02655320 1.0
Li Li0 1 0.45539317 0.02640143 0.49819006 1.0
Li Li0 1 0.04158749 0.45439296 0.46135031 1.0
H H1 1 -0.01237399 0.00799216 0.49177258 1.0
H H1 1 0.48829550 0.03205872 -0.01086922 1.0
H H1 1 -0.00900174 0.51877389 -0.03155697 1.0
H H1 1 0.47764391 0.51755263 0.48247625 1.0
|
# generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.00000000 0.00000000 0.00000000 1
H H1 4 0.00000000 0.00000000 0.50000000 1
|
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103267
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 -0.01551136 0.03085087 -0.01971804 1.0
Li Li0 1 0.49343095 0.54286365 -0.03927959 1.0
Li Li0 1 0.54425171 -0.00499591 0.49608553 1.0
Li Li0 1 -0.04459990 0.51654068 0.53034567 1.0
H H1 1 0.03366221 0.04514721 0.46733119 1.0
H H1 1 0.51138716 0.01393657 -0.03614730 1.0
H H1 1 -0.01553119 0.45047064 -0.03741807 1.0
H H1 1 0.54505504 0.54810547 0.49679359 1.0
|
# generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.00000000 0.00000000 0.00000000 1
H H1 4 0.00000000 0.00000000 0.50000000 1
|
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103267
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00256255 -0.03771634 0.00179350 1.0
Li Li0 1 0.46446942 0.45238704 0.02495092 1.0
Li Li0 1 0.47923536 0.02954986 0.51169184 1.0
Li Li0 1 -0.02234560 0.45887612 0.54703569 1.0
H H1 1 0.02972808 -0.03915068 0.53279436 1.0
H H1 1 0.52008641 -0.02608674 0.02691945 1.0
H H1 1 -0.04058292 0.53141054 0.02346313 1.0
H H1 1 0.53638493 0.49829346 0.47450048 1.0
|
# generated using pymatgen
data_LiH
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103285
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 4 0.00000000 0.00000000 0.00000000 1
H H1 4 0.00000000 0.00000000 0.50000000 1
|
data_LiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01723878
_cell_length_b 4.01723878
_cell_length_c 4.01723878
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiH
_chemical_formula_sum 'Li4 H4'
_cell_volume 64.83103267
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00034749 0.03289698 0.01093161 1.0
Li Li0 1 0.47275779 0.50468844 -0.03009826 1.0
Li Li0 1 0.51734542 0.03393121 0.49782431 1.0
Li Li0 1 0.00245305 0.52966119 0.54519046 1.0
H H1 1 0.01339199 -0.00821974 0.47554662 1.0
H H1 1 0.49223235 0.03829498 0.00521573 1.0
H H1 1 -0.01999394 0.54087749 0.03561193 1.0
H H1 1 0.53748094 0.54027718 0.46507126 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 216
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.00000000 0.00000000 0.00000000 1
As As1 4 0.25000000 0.25000000 0.25000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 -0.03285394 -0.01761111 0.00358430 1.0
Ga Ga0 1 0.52403829 0.49495832 0.01759445 1.0
Ga Ga0 1 0.52439397 -0.01282659 0.48239058 1.0
Ga Ga0 1 -0.00702355 0.52568979 0.50987761 1.0
As As1 1 0.24742011 0.23746482 0.27212795 1.0
As As1 1 0.28158149 0.78230473 0.74319800 1.0
As As1 1 0.77059317 0.73611625 0.27708398 1.0
As As1 1 0.71805706 0.23673672 0.73141813 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 216
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.00000000 0.00000000 0.00000000 1
As As1 4 0.25000000 0.25000000 0.25000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00522695 -0.01935624 0.00746182 1.0
Ga Ga0 1 0.50218054 0.52737847 -0.00366275 1.0
Ga Ga0 1 0.47818891 -0.02316642 0.48226413 1.0
Ga Ga0 1 0.00133974 0.53393435 0.49285642 1.0
As As1 1 0.23099135 0.22807969 0.25592912 1.0
As As1 1 0.21660478 0.75262925 0.74046721 1.0
As As1 1 0.76994214 0.71680152 0.22319196 1.0
As As1 1 0.75188970 0.27481696 0.78286818 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 216
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.00000000 0.00000000 0.00000000 1
As As1 4 0.25000000 0.25000000 0.25000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 -0.00116756 -0.01281902 -0.01489429 1.0
Ga Ga0 1 0.49938415 0.52661426 -0.00664588 1.0
Ga Ga0 1 0.46647794 -0.00342106 0.50779606 1.0
Ga Ga0 1 -0.03459520 0.49431855 0.52085277 1.0
As As1 1 0.21895210 0.28459703 0.23929756 1.0
As As1 1 0.24802269 0.75808035 0.74061633 1.0
As As1 1 0.75711759 0.75813979 0.24327846 1.0
As As1 1 0.72039889 0.24871549 0.77337505 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 216
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.00000000 0.00000000 0.00000000 1
As As1 4 0.25000000 0.25000000 0.25000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 -0.00481277 -0.02864869 -0.02129630 1.0
Ga Ga0 1 0.47447956 0.49574915 0.02726799 1.0
Ga Ga0 1 0.47938919 0.02253539 0.46677253 1.0
Ga Ga0 1 0.00598101 0.47408680 0.47255612 1.0
As As1 1 0.28380622 0.26871346 0.28164196 1.0
As As1 1 0.25238484 0.75896512 0.78409545 1.0
As As1 1 0.75907335 0.75267279 0.28068880 1.0
As As1 1 0.76828562 0.25337710 0.76239030 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 216
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743754
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x, -y, -z'
6 'y, x, z'
7 '-x, y, -z'
8 '-y, -x, z'
9 'z, x, y'
10 '-z, y, -x'
11 'z, -x, -y'
12 '-z, -y, x'
13 '-z, x, -y'
14 'z, y, x'
15 '-z, -x, y'
16 'z, -y, -x'
17 'y, z, x'
18 '-x, -z, y'
19 '-y, z, -x'
20 'x, -z, -y'
21 '-y, -z, x'
22 'x, z, y'
23 'y, -z, -x'
24 '-x, z, -y'
25 'x+1/2, y+1/2, z'
26 'y+1/2, -x+1/2, -z'
27 '-x+1/2, -y+1/2, z'
28 '-y+1/2, x+1/2, -z'
29 'x+1/2, -y+1/2, -z'
30 'y+1/2, x+1/2, z'
31 '-x+1/2, y+1/2, -z'
32 '-y+1/2, -x+1/2, z'
33 'z+1/2, x+1/2, y'
34 '-z+1/2, y+1/2, -x'
35 'z+1/2, -x+1/2, -y'
36 '-z+1/2, -y+1/2, x'
37 '-z+1/2, x+1/2, -y'
38 'z+1/2, y+1/2, x'
39 '-z+1/2, -x+1/2, y'
40 'z+1/2, -y+1/2, -x'
41 'y+1/2, z+1/2, x'
42 '-x+1/2, -z+1/2, y'
43 '-y+1/2, z+1/2, -x'
44 'x+1/2, -z+1/2, -y'
45 '-y+1/2, -z+1/2, x'
46 'x+1/2, z+1/2, y'
47 'y+1/2, -z+1/2, -x'
48 '-x+1/2, z+1/2, -y'
49 'x+1/2, y, z+1/2'
50 'y+1/2, -x, -z+1/2'
51 '-x+1/2, -y, z+1/2'
52 '-y+1/2, x, -z+1/2'
53 'x+1/2, -y, -z+1/2'
54 'y+1/2, x, z+1/2'
55 '-x+1/2, y, -z+1/2'
56 '-y+1/2, -x, z+1/2'
57 'z+1/2, x, y+1/2'
58 '-z+1/2, y, -x+1/2'
59 'z+1/2, -x, -y+1/2'
60 '-z+1/2, -y, x+1/2'
61 '-z+1/2, x, -y+1/2'
62 'z+1/2, y, x+1/2'
63 '-z+1/2, -x, y+1/2'
64 'z+1/2, -y, -x+1/2'
65 'y+1/2, z, x+1/2'
66 '-x+1/2, -z, y+1/2'
67 '-y+1/2, z, -x+1/2'
68 'x+1/2, -z, -y+1/2'
69 '-y+1/2, -z, x+1/2'
70 'x+1/2, z, y+1/2'
71 'y+1/2, -z, -x+1/2'
72 '-x+1/2, z, -y+1/2'
73 'x, y+1/2, z+1/2'
74 'y, -x+1/2, -z+1/2'
75 '-x, -y+1/2, z+1/2'
76 '-y, x+1/2, -z+1/2'
77 'x, -y+1/2, -z+1/2'
78 'y, x+1/2, z+1/2'
79 '-x, y+1/2, -z+1/2'
80 '-y, -x+1/2, z+1/2'
81 'z, x+1/2, y+1/2'
82 '-z, y+1/2, -x+1/2'
83 'z, -x+1/2, -y+1/2'
84 '-z, -y+1/2, x+1/2'
85 '-z, x+1/2, -y+1/2'
86 'z, y+1/2, x+1/2'
87 '-z, -x+1/2, y+1/2'
88 'z, -y+1/2, -x+1/2'
89 'y, z+1/2, x+1/2'
90 '-x, -z+1/2, y+1/2'
91 '-y, z+1/2, -x+1/2'
92 'x, -z+1/2, -y+1/2'
93 '-y, -z+1/2, x+1/2'
94 'x, z+1/2, y+1/2'
95 'y, -z+1/2, -x+1/2'
96 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 4 0.00000000 0.00000000 0.00000000 1
As As1 4 0.25000000 0.25000000 0.25000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75018210
_cell_length_b 5.75018210
_cell_length_c 5.75018210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga4 As4'
_cell_volume 190.12743762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00788555 -0.02991337 0.00969159 1.0
Ga Ga0 1 0.49827639 0.46939314 0.01947563 1.0
Ga Ga0 1 0.51084144 0.01442545 0.52346168 1.0
Ga Ga0 1 -0.02376420 0.49434288 0.52322380 1.0
As As1 1 0.25147396 0.22112023 0.22575635 1.0
As As1 1 0.27294677 0.73379576 0.75839050 1.0
As As1 1 0.76725241 0.73548095 0.24839843 1.0
As As1 1 0.74099940 0.27061569 0.75585554 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 164
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
I I1 2 0.33333333 0.66666667 0.25905352 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 -0.02325545 -0.04247395 0.01974243 1.0
I I1 1 0.35202722 0.70879563 0.24467429 1.0
I I1 1 0.63315815 0.33215147 0.71388884 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 164
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
I I1 2 0.33333333 0.66666667 0.25905352 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.02945740 0.04361432 -0.02091682 1.0
I I1 1 0.36109558 0.67061857 0.27013327 1.0
I I1 1 0.66774273 0.35113918 0.76434215 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 164
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
I I1 2 0.33333333 0.66666667 0.25905352 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.01610058 -0.02117517 0.00780059 1.0
I I1 1 0.28186601 0.64393924 0.25004691 1.0
I I1 1 0.65162525 0.31708088 0.75008783 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 164
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
I I1 2 0.33333333 0.66666667 0.25905352 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 -0.01549267 0.03287575 0.00412369 1.0
I I1 1 0.33315614 0.71592677 0.25235916 1.0
I I1 1 0.65682153 0.36694779 0.75741002 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 164
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052284
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x-y, z'
4 'y, -x+y, -z'
5 '-x+y, -x, z'
6 'x-y, x, -z'
7 'y, x, -z'
8 '-y, -x, z'
9 'x-y, -y, -z'
10 '-x+y, y, z'
11 '-x, -x+y, -z'
12 'x, x-y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.00000000 0.00000000 1
I I1 2 0.33333333 0.66666667 0.25905352 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61269012
_cell_length_b 4.61269012
_cell_length_c 7.25702927
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb1 I2'
_cell_volume 133.72052281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 -0.03888951 -0.03952228 -0.02690700 1.0
I I1 1 0.39015989 0.71312616 0.23776517 1.0
I I1 1 0.67697516 0.29889669 0.76349792 1.0
|
# generated using pymatgen
data_Ti2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.33254300 0.34143400 0.33664200 1
Ti Ti1 2 0.33619100 0.31659600 0.67208500 1
O O2 2 0.00069600 0.48208100 0.28688300 1
O O3 2 0.19455700 0.28748000 0.93090000 1
O O4 2 0.33584800 0.32942900 0.50449500 1
O O5 2 0.34240500 0.32371900 0.00067200 1
O O6 2 0.42603700 0.75912200 0.03429300 1
O O7 2 0.47244000 0.53984500 0.28371600 1
O O8 2 0.47912900 0.97990400 0.71366700 1
|
data_Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.34728375 0.31182488 0.34581382 1.0
Ti Ti0 1 0.69586156 0.66430049 0.67035036 1.0
Ti Ti1 1 0.36287783 0.31462548 0.66036257 1.0
Ti Ti1 1 0.68689468 0.67255090 0.33908077 1.0
O O2 1 0.00590973 0.48540766 0.28356622 1.0
O O2 1 1.00871041 0.53854908 0.70321717 1.0
O O3 1 0.17264738 0.32044075 0.91373705 1.0
O O3 1 0.82440945 0.68629211 0.05737727 1.0
O O4 1 0.35537122 0.30907125 0.49117976 1.0
O O4 1 0.65355732 0.68498511 0.49657996 1.0
O O5 1 0.33617305 0.28720908 -0.01287744 1.0
O O5 1 0.69684381 0.66092081 1.01416439 1.0
O O6 1 0.44270840 0.78232973 0.02414258 1.0
O O6 1 0.59830261 0.22454436 0.97241201 1.0
O O7 1 0.46152132 0.52986952 0.28700205 1.0
O O7 1 0.49628868 0.46561538 0.72049050 1.0
O O8 1 0.49538378 0.95674655 0.71263640 1.0
O O8 1 0.55038341 0.00732377 0.28439431 1.0
|
# generated using pymatgen
data_Ti2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.33254300 0.34143400 0.33664200 1
Ti Ti1 2 0.33619100 0.31659600 0.67208500 1
O O2 2 0.00069600 0.48208100 0.28688300 1
O O3 2 0.19455700 0.28748000 0.93090000 1
O O4 2 0.33584800 0.32942900 0.50449500 1
O O5 2 0.34240500 0.32371900 0.00067200 1
O O6 2 0.42603700 0.75912200 0.03429300 1
O O7 2 0.47244000 0.53984500 0.28371600 1
O O8 2 0.47912900 0.97990400 0.71366700 1
|
data_Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33923957 0.36912414 0.34739161 1.0
Ti Ti0 1 0.67171751 0.69356422 0.67505405 1.0
Ti Ti1 1 0.33843216 0.32285015 0.66212824 1.0
Ti Ti1 1 0.67427135 0.64626371 0.33445287 1.0
O O2 1 0.03050161 0.48938936 0.26930600 1.0
O O2 1 1.01059868 0.51666534 0.73068451 1.0
O O3 1 0.22939020 0.25126014 0.94143923 1.0
O O3 1 0.80654477 0.73574707 0.05605181 1.0
O O4 1 0.35405524 0.31541897 0.50956744 1.0
O O4 1 0.65122182 0.63739125 0.48403183 1.0
O O5 1 0.36286677 0.30016464 -0.00596660 1.0
O O5 1 0.66991928 0.67382462 0.98345931 1.0
O O6 1 0.42941868 0.78071742 0.01748796 1.0
O O6 1 0.59952252 0.22890308 0.97275851 1.0
O O7 1 0.49736699 0.55627225 0.27364295 1.0
O O7 1 0.49856546 0.47450589 0.69847081 1.0
O O8 1 0.48475872 0.97825720 0.71259416 1.0
O O8 1 0.50777252 0.02015069 0.28496684 1.0
|
# generated using pymatgen
data_Ti2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.33254300 0.34143400 0.33664200 1
Ti Ti1 2 0.33619100 0.31659600 0.67208500 1
O O2 2 0.00069600 0.48208100 0.28688300 1
O O3 2 0.19455700 0.28748000 0.93090000 1
O O4 2 0.33584800 0.32942900 0.50449500 1
O O5 2 0.34240500 0.32371900 0.00067200 1
O O6 2 0.42603700 0.75912200 0.03429300 1
O O7 2 0.47244000 0.53984500 0.28371600 1
O O8 2 0.47912900 0.97990400 0.71366700 1
|
data_Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.31313542 0.37826620 0.34031482 1.0
Ti Ti0 1 0.64705946 0.63761899 0.67161941 1.0
Ti Ti1 1 0.34003006 0.32453292 0.66368728 1.0
Ti Ti1 1 0.69314481 0.67445713 0.31276258 1.0
O O2 1 -0.01768184 0.46348586 0.28974697 1.0
O O2 1 0.98069629 0.51036877 0.70359648 1.0
O O3 1 0.22691129 0.28686889 0.93615400 1.0
O O3 1 0.78042731 0.71978551 0.06300031 1.0
O O4 1 0.32984190 0.32858134 0.50635669 1.0
O O4 1 0.67518173 0.66934446 0.51272550 1.0
O O5 1 0.34845897 0.30767398 0.00078053 1.0
O O5 1 0.64223765 0.70950514 1.00403500 1.0
O O6 1 0.40222348 0.78167994 0.03324528 1.0
O O6 1 0.56781569 0.24507782 0.95327136 1.0
O O7 1 0.46240052 0.52466094 0.28498005 1.0
O O7 1 0.54468095 0.48913033 0.72170257 1.0
O O8 1 0.48111831 0.94865842 0.70057092 1.0
O O8 1 0.52896341 0.02690101 0.29029939 1.0
|
# generated using pymatgen
data_Ti2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.33254300 0.34143400 0.33664200 1
Ti Ti1 2 0.33619100 0.31659600 0.67208500 1
O O2 2 0.00069600 0.48208100 0.28688300 1
O O3 2 0.19455700 0.28748000 0.93090000 1
O O4 2 0.33584800 0.32942900 0.50449500 1
O O5 2 0.34240500 0.32371900 0.00067200 1
O O6 2 0.42603700 0.75912200 0.03429300 1
O O7 2 0.47244000 0.53984500 0.28371600 1
O O8 2 0.47912900 0.97990400 0.71366700 1
|
data_Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33377055 0.35458911 0.32762835 1.0
Ti Ti0 1 0.67955078 0.64796894 0.66570725 1.0
Ti Ti1 1 0.35174314 0.35303059 0.66239283 1.0
Ti Ti1 1 0.66579895 0.70460908 0.33126088 1.0
O O2 1 0.04554995 0.44596023 0.30394189 1.0
O O2 1 1.00132016 0.51220567 0.72752174 1.0
O O3 1 0.22136582 0.28675816 0.94876787 1.0
O O3 1 0.78627677 0.70919096 0.06723849 1.0
O O4 1 0.34858495 0.32189315 0.51451688 1.0
O O4 1 0.65622165 0.70129693 0.50032569 1.0
O O5 1 0.37349189 0.30404607 0.01700948 1.0
O O5 1 0.67589807 0.68335156 0.98294853 1.0
O O6 1 0.39458469 0.79578053 0.04391384 1.0
O O6 1 0.54011477 0.24275653 0.98043354 1.0
O O7 1 0.51356077 0.52002953 0.28631068 1.0
O O7 1 0.53550079 0.43325051 0.70618655 1.0
O O8 1 0.49066590 0.98524779 0.71917973 1.0
O O8 1 0.49989636 0.00411285 0.27970814 1.0
|
# generated using pymatgen
data_Ti2O7
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646513
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 2 0.33254300 0.34143400 0.33664200 1
Ti Ti1 2 0.33619100 0.31659600 0.67208500 1
O O2 2 0.00069600 0.48208100 0.28688300 1
O O3 2 0.19455700 0.28748000 0.93090000 1
O O4 2 0.33584800 0.32942900 0.50449500 1
O O5 2 0.34240500 0.32371900 0.00067200 1
O O6 2 0.42603700 0.75912200 0.03429300 1
O O7 2 0.47244000 0.53984500 0.28371600 1
O O8 2 0.47912900 0.97990400 0.71366700 1
|
data_Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98694700
_cell_length_b 6.07113605
_cell_length_c 10.88874921
_cell_angle_alpha 86.90159647
_cell_angle_beta 88.19724601
_cell_angle_gamma 61.05154493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O7
_chemical_formula_sum 'Ti4 O14'
_cell_volume 345.81646531
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.31292383 0.34225498 0.34088671 1.0
Ti Ti0 1 0.65259756 0.68432248 0.64647973 1.0
Ti Ti1 1 0.33019050 0.31619271 0.65594692 1.0
Ti Ti1 1 0.64722665 0.66238828 0.33194525 1.0
O O2 1 -0.02479461 0.51040207 0.29109008 1.0
O O2 1 1.00969661 0.50071709 0.70997484 1.0
O O3 1 0.22315669 0.25514707 0.91616767 1.0
O O3 1 0.78834884 0.69123912 0.08108863 1.0
O O4 1 0.33746322 0.36658961 0.50490707 1.0
O O4 1 0.66283338 0.64512326 0.49416958 1.0
O O5 1 0.35777449 0.34387149 -0.00266087 1.0
O O5 1 0.65803592 0.66161839 1.00021223 1.0
O O6 1 0.37909683 0.79136553 0.03837365 1.0
O O6 1 0.58161678 0.27475512 0.97445770 1.0
O O7 1 0.46775918 0.55101779 0.29994545 1.0
O O7 1 0.53902957 0.44018655 0.73347347 1.0
O O8 1 0.47288749 0.95388563 0.70413478 1.0
O O8 1 0.49558995 0.05412523 0.29848740 1.0
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.20657200 0.48185600 0.19090700 1
O O1 8 0.13681050 0.45804650 0.41875400 1
O O2 4 0.00000000 0.07385500 0.75000000 1
|
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.23906959 0.49369105 0.20678680 1.0
Ti Ti0 1 0.76387629 0.54342277 0.79750346 1.0
Ti Ti0 1 0.81748953 0.47673558 0.32082074 1.0
Ti Ti0 1 0.19975179 0.49707085 0.70685785 1.0
Ti Ti0 1 0.67606921 0.99346374 0.20742304 1.0
Ti Ti0 1 0.29630910 0.01920866 0.82179071 1.0
Ti Ti0 1 0.26953664 0.96878961 0.27955390 1.0
Ti Ti0 1 0.70055718 -0.00228446 0.67214442 1.0
O O1 1 0.12331267 0.47794768 0.43156524 1.0
O O1 1 0.86919475 0.54079515 0.57436408 1.0
O O1 1 0.87968325 0.44726324 0.08695472 1.0
O O1 1 0.16809968 0.55368399 0.95291607 1.0
O O1 1 0.60982142 0.94330640 0.39317960 1.0
O O1 1 0.38223058 0.06540136 0.61229065 1.0
O O1 1 0.34255698 0.98028375 0.05260483 1.0
O O1 1 0.64339243 0.03616309 0.90855830 1.0
O O2 1 -0.01396993 0.10394584 0.73132431 1.0
O O2 1 0.02251695 0.91538138 0.27780413 1.0
O O2 1 0.48852011 0.59290264 0.74536916 1.0
O O2 1 0.49728563 0.45944571 0.27089212 1.0
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.20657200 0.48185600 0.19090700 1
O O1 8 0.13681050 0.45804650 0.41875400 1
O O2 4 0.00000000 0.07385500 0.75000000 1
|
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.20077775 0.50669973 0.18545582 1.0
Ti Ti0 1 0.82076498 0.52213123 0.81868831 1.0
Ti Ti0 1 0.80957705 0.49827977 0.29222036 1.0
Ti Ti0 1 0.23042298 0.53904232 0.69877698 1.0
Ti Ti0 1 0.71434972 0.96400447 0.16662604 1.0
Ti Ti0 1 0.28911286 0.03819192 0.83319919 1.0
Ti Ti0 1 0.28258761 0.99375061 0.32499638 1.0
Ti Ti0 1 0.69201260 -0.01482958 0.68820865 1.0
O O1 1 0.13161935 0.48544094 0.44140136 1.0
O O1 1 0.87232581 0.52921171 0.60023560 1.0
O O1 1 0.83967350 0.48524165 0.09946202 1.0
O O1 1 0.13131144 0.53773817 0.91861524 1.0
O O1 1 0.65876089 0.98086592 0.44101002 1.0
O O1 1 0.33160199 0.02651401 0.59499735 1.0
O O1 1 0.36443251 0.97746473 0.07634300 1.0
O O1 1 0.63141022 0.05229867 0.93987625 1.0
O O2 1 0.02992160 0.09933907 0.75715554 1.0
O O2 1 0.02764104 0.89820322 0.24044743 1.0
O O2 1 0.49916810 0.58351246 0.74340769 1.0
O O2 1 0.48446400 0.43510255 0.24291883 1.0
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.20657200 0.48185600 0.19090700 1
O O1 8 0.13681050 0.45804650 0.41875400 1
O O2 4 0.00000000 0.07385500 0.75000000 1
|
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.23014018 0.48952737 0.19460668 1.0
Ti Ti0 1 0.81803466 0.55089699 0.83958667 1.0
Ti Ti0 1 0.79355557 0.46804143 0.28810520 1.0
Ti Ti0 1 0.17872531 0.51233281 0.67370051 1.0
Ti Ti0 1 0.71942254 0.95520100 0.20478835 1.0
Ti Ti0 1 0.30750806 0.02263972 0.78969863 1.0
Ti Ti0 1 0.30604613 0.97681685 0.32089163 1.0
Ti Ti0 1 0.68285514 0.00887696 0.66770918 1.0
O O1 1 0.12048233 0.43380583 0.43438062 1.0
O O1 1 0.84815171 0.54833171 0.55285850 1.0
O O1 1 0.83869749 0.47915357 0.04891222 1.0
O O1 1 0.11967081 0.57016838 0.89039223 1.0
O O1 1 0.66064821 0.93065582 0.40635032 1.0
O O1 1 0.37392175 0.01344473 0.60075179 1.0
O O1 1 0.37930304 0.97853447 0.06915284 1.0
O O1 1 0.66517544 0.04320648 0.92973796 1.0
O O2 1 0.02603023 0.10356581 0.74792015 1.0
O O2 1 0.03136812 0.90485668 0.23255160 1.0
O O2 1 0.49755251 0.54371542 0.75227285 1.0
O O2 1 0.51597295 0.40360926 0.26015859 1.0
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.20657200 0.48185600 0.19090700 1
O O1 8 0.13681050 0.45804650 0.41875400 1
O O2 4 0.00000000 0.07385500 0.75000000 1
|
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.18327874 0.47989511 0.18677935 1.0
Ti Ti0 1 0.79045944 0.50003506 0.82055435 1.0
Ti Ti0 1 0.80297306 0.48699106 0.32704043 1.0
Ti Ti0 1 0.18578738 0.52386649 0.70597121 1.0
Ti Ti0 1 0.67684673 1.00278245 0.18618028 1.0
Ti Ti0 1 0.32449552 0.00542966 0.79570343 1.0
Ti Ti0 1 0.30355907 0.95332451 0.32729710 1.0
Ti Ti0 1 0.69408685 -0.01178386 0.68636892 1.0
O O1 1 0.13127313 0.45054380 0.42834102 1.0
O O1 1 0.89071757 0.52260887 0.57670373 1.0
O O1 1 0.86996100 0.46385774 0.05821058 1.0
O O1 1 0.13411531 0.57058488 0.91677883 1.0
O O1 1 0.66590609 0.97647913 0.44222388 1.0
O O1 1 0.37485810 0.03222750 0.56932947 1.0
O O1 1 0.36798868 0.98398761 0.08442830 1.0
O O1 1 0.62389829 0.07071851 0.89458957 1.0
O O2 1 0.02126364 0.10094686 0.75977343 1.0
O O2 1 0.01791636 0.92699488 0.24768186 1.0
O O2 1 0.51394665 0.59799261 0.73515286 1.0
O O2 1 0.52434490 0.44421196 0.24676368 1.0
|
# generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374646
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 8 0.20657200 0.48185600 0.19090700 1
O O1 8 0.13681050 0.45804650 0.41875400 1
O O2 4 0.00000000 0.07385500 0.75000000 1
|
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47346467
_cell_length_b 5.99414204
_cell_length_c 7.37909420
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.70061213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2O3
_chemical_formula_sum 'Ti8 O12'
_cell_volume 271.21374635
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.19709445 0.46101927 0.21086329 1.0
Ti Ti0 1 0.77961007 0.53479464 0.81569683 1.0
Ti Ti0 1 0.81857758 0.50686547 0.31727318 1.0
Ti Ti0 1 0.19784192 0.51683594 0.67123372 1.0
Ti Ti0 1 0.70786527 0.95913576 0.20477614 1.0
Ti Ti0 1 0.28102319 0.02050567 0.80592684 1.0
Ti Ti0 1 0.30744206 0.95169025 0.29749163 1.0
Ti Ti0 1 0.72025780 0.03139614 0.67275758 1.0
O O1 1 0.12266540 0.43572976 0.40614492 1.0
O O1 1 0.83115049 0.56075950 0.56778989 1.0
O O1 1 0.88701271 0.46917164 0.11295174 1.0
O O1 1 0.13914971 0.54429948 0.92453739 1.0
O O1 1 0.61616267 0.92806395 0.42324260 1.0
O O1 1 0.38826057 0.02387611 0.58443166 1.0
O O1 1 0.36264318 0.96251552 0.06352687 1.0
O O1 1 0.61140019 0.01581652 0.89140257 1.0
O O2 1 0.01232541 0.08045837 0.74248781 1.0
O O2 1 0.02343610 0.91039385 0.27525088 1.0
O O2 1 0.51280311 0.59914308 0.77407602 1.0
O O2 1 0.47092295 0.42242359 0.24819819 1.0
|
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