Skip to content

Commit 0dfb5e7

Browse files
zdcao121zdcao121
authored
Add files via upload
1 parent 7ce80b0 commit 0dfb5e7

10 files changed

+420
-0
lines changed

‎data/cif/Ac2AgSi.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_Ac2SiAg
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 7.80908549
5+
_cell_length_b 7.80908549
6+
_cell_length_c 7.80908549
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural Ac2SiAg
12+
_chemical_formula_sum 'Ac8 Si4 Ag4'
13+
_cell_volume 476.21221577
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
28+
Ac Ac1 1 0.25000000 0.25000000 0.75000000 1
29+
Ac Ac2 1 0.25000000 0.75000000 0.75000000 1
30+
Ac Ac3 1 0.25000000 0.75000000 0.25000000 1
31+
Ac Ac4 1 0.75000000 0.25000000 0.75000000 1
32+
Ac Ac5 1 0.75000000 0.25000000 0.25000000 1
33+
Ac Ac6 1 0.75000000 0.75000000 0.25000000 1
34+
Ac Ac7 1 0.75000000 0.75000000 0.75000000 1
35+
Si Si8 1 0.00000000 0.00000000 0.00000000 1
36+
Si Si9 1 0.00000000 0.50000000 0.50000000 1
37+
Si Si10 1 0.50000000 0.00000000 0.50000000 1
38+
Si Si11 1 0.50000000 0.50000000 0.00000000 1
39+
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1
40+
Ag Ag13 1 0.50000000 0.00000000 0.00000000 1
41+
Ag Ag14 1 0.00000000 0.50000000 0.00000000 1
42+
Ag Ag15 1 0.00000000 0.00000000 0.50000000 1

‎data/cif/Ac2CuRh.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_Ac2CuRh
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 7.46896853
5+
_cell_length_b 7.46896853
6+
_cell_length_c 7.46896853
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural Ac2CuRh
12+
_chemical_formula_sum 'Ac8 Cu4 Rh4'
13+
_cell_volume 416.66007637
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
28+
Ac Ac1 1 0.25000000 0.25000000 0.75000000 1
29+
Ac Ac2 1 0.25000000 0.75000000 0.75000000 1
30+
Ac Ac3 1 0.25000000 0.75000000 0.25000000 1
31+
Ac Ac4 1 0.75000000 0.25000000 0.75000000 1
32+
Ac Ac5 1 0.75000000 0.25000000 0.25000000 1
33+
Ac Ac6 1 0.75000000 0.75000000 0.25000000 1
34+
Ac Ac7 1 0.75000000 0.75000000 0.75000000 1
35+
Cu Cu8 1 0.50000000 0.50000000 0.50000000 1
36+
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1
37+
Cu Cu10 1 0.00000000 0.50000000 -0.00000000 1
38+
Cu Cu11 1 0.00000000 -0.00000000 0.50000000 1
39+
Rh Rh12 1 -0.00000000 0.00000000 0.00000000 1
40+
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1
41+
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1
42+
Rh Rh15 1 0.50000000 0.50000000 -0.00000000 1

‎data/cif/Ac2HgIn.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_Ac2InHg
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 8.66122787
5+
_cell_length_b 8.66122787
6+
_cell_length_c 8.66122787
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural Ac2InHg
12+
_chemical_formula_sum 'Ac8 In4 Hg4'
13+
_cell_volume 649.73818932
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Ac Ac0 1 0.25000000 0.25000000 0.25000000 1
28+
Ac Ac1 1 0.25000000 0.25000000 0.75000000 1
29+
Ac Ac2 1 0.25000000 0.75000000 0.75000000 1
30+
Ac Ac3 1 0.25000000 0.75000000 0.25000000 1
31+
Ac Ac4 1 0.75000000 0.25000000 0.75000000 1
32+
Ac Ac5 1 0.75000000 0.25000000 0.25000000 1
33+
Ac Ac6 1 0.75000000 0.75000000 0.25000000 1
34+
Ac Ac7 1 0.75000000 0.75000000 0.75000000 1
35+
In In8 1 0.50000000 0.50000000 0.50000000 1
36+
In In9 1 0.50000000 0.00000000 -0.00000000 1
37+
In In10 1 -0.00000000 0.50000000 -0.00000000 1
38+
In In11 1 -0.00000000 0.00000000 0.50000000 1
39+
Hg Hg12 1 -0.00000000 0.00000000 -0.00000000 1
40+
Hg Hg13 1 -0.00000000 0.50000000 0.50000000 1
41+
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1
42+
Hg Hg15 1 0.50000000 0.50000000 -0.00000000 1

‎data/cif/AcBi2K.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_KAcBi2
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 8.37465343
5+
_cell_length_b 8.37465343
6+
_cell_length_c 8.37465343
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural KAcBi2
12+
_chemical_formula_sum 'K4 Ac4 Bi8'
13+
_cell_volume 587.35481173
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
K K0 1 0.00000000 0.00000000 0.00000000 1
28+
K K1 1 0.00000000 0.50000000 0.50000000 1
29+
K K2 1 0.50000000 0.00000000 0.50000000 1
30+
K K3 1 0.50000000 0.50000000 0.00000000 1
31+
Ac Ac4 1 0.50000000 0.50000000 0.50000000 1
32+
Ac Ac5 1 0.50000000 0.00000000 0.00000000 1
33+
Ac Ac6 1 0.00000000 0.50000000 0.00000000 1
34+
Ac Ac7 1 0.00000000 0.00000000 0.50000000 1
35+
Bi Bi8 1 0.25000000 0.25000000 0.25000000 1
36+
Bi Bi9 1 0.25000000 0.25000000 0.75000000 1
37+
Bi Bi10 1 0.25000000 0.75000000 0.75000000 1
38+
Bi Bi11 1 0.25000000 0.75000000 0.25000000 1
39+
Bi Bi12 1 0.75000000 0.25000000 0.75000000 1
40+
Bi Bi13 1 0.75000000 0.25000000 0.25000000 1
41+
Bi Bi14 1 0.75000000 0.75000000 0.25000000 1
42+
Bi Bi15 1 0.75000000 0.75000000 0.75000000 1

‎data/cif/AuInPm2.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_Pm2InAu
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 7.69506834
5+
_cell_length_b 7.69506834
6+
_cell_length_c 7.69506834
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural Pm2InAu
12+
_chemical_formula_sum 'Pm8 In4 Au4'
13+
_cell_volume 455.65636782
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
28+
Pm Pm1 1 0.25000000 0.25000000 0.75000000 1
29+
Pm Pm2 1 0.25000000 0.75000000 0.75000000 1
30+
Pm Pm3 1 0.25000000 0.75000000 0.25000000 1
31+
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1
32+
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1
33+
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1
34+
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1
35+
In In8 1 0.00000000 0.00000000 -0.00000000 1
36+
In In9 1 0.00000000 0.50000000 0.50000000 1
37+
In In10 1 0.50000000 -0.00000000 0.50000000 1
38+
In In11 1 0.50000000 0.50000000 -0.00000000 1
39+
Au Au12 1 0.50000000 0.50000000 0.50000000 1
40+
Au Au13 1 0.50000000 0.00000000 -0.00000000 1
41+
Au Au14 1 0.00000000 0.50000000 -0.00000000 1
42+
Au Au15 1 0.00000000 -0.00000000 0.50000000 1

‎data/cif/CaPaRu2.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_CaPaRu2
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 6.79504935
5+
_cell_length_b 6.79504935
6+
_cell_length_c 6.79504935
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural CaPaRu2
12+
_chemical_formula_sum 'Ca4 Pa4 Ru8'
13+
_cell_volume 313.74574516
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
28+
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1
29+
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
30+
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1
31+
Pa Pa4 1 0.50000000 0.50000000 0.50000000 1
32+
Pa Pa5 1 0.50000000 0.00000000 0.00000000 1
33+
Pa Pa6 1 0.00000000 0.50000000 0.00000000 1
34+
Pa Pa7 1 0.00000000 0.00000000 0.50000000 1
35+
Ru Ru8 1 0.25000000 0.25000000 0.25000000 1
36+
Ru Ru9 1 0.25000000 0.25000000 0.75000000 1
37+
Ru Ru10 1 0.25000000 0.75000000 0.75000000 1
38+
Ru Ru11 1 0.25000000 0.75000000 0.25000000 1
39+
Ru Ru12 1 0.75000000 0.25000000 0.75000000 1
40+
Ru Ru13 1 0.75000000 0.25000000 0.25000000 1
41+
Ru Ru14 1 0.75000000 0.75000000 0.25000000 1
42+
Ru Ru15 1 0.75000000 0.75000000 0.75000000 1

‎data/cif/InPm2Tl.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_Pm2TlIn
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 7.72915365
5+
_cell_length_b 7.72915365
6+
_cell_length_c 7.72915365
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural Pm2TlIn
12+
_chemical_formula_sum 'Pm8 Tl4 In4'
13+
_cell_volume 461.73821717
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
28+
Pm Pm1 1 0.25000000 0.25000000 0.75000000 1
29+
Pm Pm2 1 0.25000000 0.75000000 0.75000000 1
30+
Pm Pm3 1 0.25000000 0.75000000 0.25000000 1
31+
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1
32+
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1
33+
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1
34+
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1
35+
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1
36+
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1
37+
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1
38+
Tl Tl11 1 0.50000000 0.50000000 -0.00000000 1
39+
In In12 1 0.50000000 0.50000000 0.50000000 1
40+
In In13 1 0.50000000 -0.00000000 0.00000000 1
41+
In In14 1 0.00000000 0.50000000 -0.00000000 1
42+
In In15 1 0.00000000 -0.00000000 0.50000000 1

‎data/cif/InTb.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_TbIn
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 7.94795625
5+
_cell_length_b 7.94795625
6+
_cell_length_c 7.94795625
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural TbIn
12+
_chemical_formula_sum 'Tb8 In8'
13+
_cell_volume 502.07246443
14+
_cell_formula_units_Z 8
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Tb Tb0 1 0.25000000 0.25000000 0.25000000 1
28+
Tb Tb1 1 0.25000000 0.25000000 0.75000000 1
29+
Tb Tb2 1 0.25000000 0.75000000 0.75000000 1
30+
Tb Tb3 1 0.25000000 0.75000000 0.25000000 1
31+
Tb Tb4 1 0.75000000 0.25000000 0.75000000 1
32+
Tb Tb5 1 0.75000000 0.25000000 0.25000000 1
33+
Tb Tb6 1 0.75000000 0.75000000 0.25000000 1
34+
Tb Tb7 1 0.75000000 0.75000000 0.75000000 1
35+
In In8 1 0.00000000 -0.00000000 -0.00000000 1
36+
In In9 1 0.00000000 0.50000000 0.50000000 1
37+
In In10 1 0.50000000 -0.00000000 0.50000000 1
38+
In In11 1 0.50000000 0.50000000 0.00000000 1
39+
In In12 1 0.50000000 0.50000000 0.50000000 1
40+
In In13 1 0.50000000 -0.00000000 0.00000000 1
41+
In In14 1 0.00000000 0.50000000 -0.00000000 1
42+
In In15 1 -0.00000000 -0.00000000 0.50000000 1

‎data/cif/Ir2LuPm.cif

+42
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,42 @@
1+
# generated using pymatgen
2+
data_PmLuIr2
3+
_symmetry_space_group_name_H-M 'P 1'
4+
_cell_length_a 6.88551232
5+
_cell_length_b 6.88551232
6+
_cell_length_c 6.88551232
7+
_cell_angle_alpha 90.00000000
8+
_cell_angle_beta 90.00000000
9+
_cell_angle_gamma 90.00000000
10+
_symmetry_Int_Tables_number 1
11+
_chemical_formula_structural PmLuIr2
12+
_chemical_formula_sum 'Pm4 Lu4 Ir8'
13+
_cell_volume 326.44406702
14+
_cell_formula_units_Z 4
15+
loop_
16+
_symmetry_equiv_pos_site_id
17+
_symmetry_equiv_pos_as_xyz
18+
1 'x, y, z'
19+
loop_
20+
_atom_site_type_symbol
21+
_atom_site_label
22+
_atom_site_symmetry_multiplicity
23+
_atom_site_fract_x
24+
_atom_site_fract_y
25+
_atom_site_fract_z
26+
_atom_site_occupancy
27+
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
28+
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1
29+
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1
30+
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1
31+
Lu Lu4 1 0.50000000 0.50000000 0.50000000 1
32+
Lu Lu5 1 0.50000000 0.00000000 0.00000000 1
33+
Lu Lu6 1 0.00000000 0.50000000 0.00000000 1
34+
Lu Lu7 1 0.00000000 0.00000000 0.50000000 1
35+
Ir Ir8 1 0.25000000 0.25000000 0.25000000 1
36+
Ir Ir9 1 0.25000000 0.25000000 0.75000000 1
37+
Ir Ir10 1 0.25000000 0.75000000 0.75000000 1
38+
Ir Ir11 1 0.25000000 0.75000000 0.25000000 1
39+
Ir Ir12 1 0.75000000 0.25000000 0.75000000 1
40+
Ir Ir13 1 0.75000000 0.25000000 0.25000000 1
41+
Ir Ir14 1 0.75000000 0.75000000 0.25000000 1
42+
Ir Ir15 1 0.75000000 0.75000000 0.75000000 1

0 commit comments

Comments
 (0)