mbid stringlengths 16 16 | cif_p1 stringlengths 635 1.78k | cif_symmetrized stringlengths 660 1.76k | zmatrix stringlengths 9 682 | atom_sequences stringlengths 3 101 | atom_sequences_plusplus stringlengths 24 129 | local_env stringlengths 14 4.29k ⌀ | composition stringlengths 2 19 | slices stringlengths 14 2.47k | crystal_text_llm stringlengths 54 636 | composition_energy float64 0.01 17 | geometry_energy float64 -25.13 1.67k | composition_energy_normalized float64 -1.12 8.68 | geometry_energy_normalized float64 -1.83 126 | total_energy_alpha_0 float64 -1.83 126 | total_energy_alpha_0.2 float64 -1.48 100 | total_energy_alpha_0.4 float64 -1.13 75.1 | total_energy_alpha_0.5 float64 -0.96 62.5 | total_energy_alpha_0.6 float64 -0.78 49.8 | total_energy_alpha_0.8 float64 -0.89 24.6 | total_energy_alpha_1 float64 -1.12 8.68 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mb-mp-gap-000001 | data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 7.04
_cell_angle_alpha 117.05
_cell_angle_beta 117.05
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K4 Mn4 O8'
_cell_volume 221.39
_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
K K0 1 0.0 0.0 0.01 1.0
K K1 1 0.5 0.0 0.01 1.0
K K2 1 0.5 0.5 0.49 1.0
K K3 1 0.5 0.99 0.49 1.0
Mn Mn4 1 0.99 0.49 0.99 1.0
Mn Mn5 1 0.01 0.01 0.51 1.0
Mn Mn6 1 0.01 0.51 0.51 1.0
Mn Mn7 1 0.49 0.49 0.99 1.0
O O8 1 0.19 0.75 0.5 1.0
O O9 1 0.75 0.69 1.0 1.0
O O10 1 0.75 0.31 0.0 1.0
O O11 1 0.81 0.75 0.5 1.0
O O12 1 0.24 0.3 0.98 1.0
O O13 1 0.82 0.26 0.52 1.0
O O14 1 0.2 0.26 0.52 1.0
O O15 1 0.24 0.68 0.98 1.0
| data_KMnO2
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 10.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 119
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K8 Mn8 O16'
_cell_volume 442.78
_cell_formula_units_Z 8
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 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+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
K K0 8 0.0 0.25 0.38 1.0
Mn Mn1 8 0.0 0.25 0.87 1.0
O O2 8 0.0 0.19 0.12 1.0
O O3 8 0.0 0.31 0.63 1.0
| K
K 1 3.2
K 1 3.5 2 62
K 3 3.2 2 118 1 -106
Mn 3 3.5 2 99 4 -127
Mn 1 3.5 3 80 5 52
Mn 3 3.2 6 45 1 91
Mn 5 3.2 6 32 7 62
O 7 2.0 3 52 4 1
O 8 2.0 5 37 3 -62
O 2 2.5 3 86 4 32
O 4 2.5 3 51 11 -41
O 8 2.0 6 48 7 117
O 3 2.5 5 47 2 -8
O 7 2.0 6 38 3 -3
O 8 2.0 13 75 7 48 | K K K K Mn Mn Mn Mn O O O O O O O O | K K K K Mn Mn Mn Mn O O O O O O O O 6.41 6.41 7.04 117 117 90 | I-4m2
O (4i) [K][Mn]1O[Mn]O1.[K].[K].[Mn]
O (4i) [K][Mn]1O[Mn]O1.[K][K].[Mn]
K (4i) [O][K].[O].[O].[O].[O].[O]
Mn (4i) [O][Mn]([O])([O])[O].[O].[O] | K4Mn4O8 | K K K K Mn Mn Mn Mn O O O O O O O O 0 11 - - - 0 9 - - - 0 10 - o o 0 15 o - - 0 12 o o - 0 14 o o o 1 8 o - - 1 15 o - - 1 12 o o - 1 9 o - - 1 10 o o o 1 13 o o o 2 12 o o - 2 14 o o o 2 8 o o o 2 13 o o o 2 11 o o o 2 9 o o o 3 15 o o - 3 8 o o o 3 14 o + o 3 11 o o o 3 13 o + o 3 10 o + + 4 10 o o + 4 9 o o o 4 12 + o o 4 15 + o o 5 11 - - o 5 13 - o o 5 8 o - o 5 14 o o o 6 13 - o o 6 11 - o o 6 14 o o o 6 8 o o o 7 12 o o o 7 15 o o o 7 10 o o + 7 9 o o o 8 11 - o o 9 10 o o + 12 15 o o o 13 14 + o o | 6.4 6.4 7.0
117 117 89
K
0.00 0.00 0.01
K
0.50 0.00 0.01
K
0.50 0.50 0.49
K
0.50 0.99 0.49
Mn
0.99 0.49 0.99
Mn
0.01 0.01 0.51
Mn
0.01 0.51 0.51
Mn
0.49 0.49 0.99
O
0.19 0.75 0.50
O
0.75 0.69 1.00
O
0.75 0.31 0.00
O
0.81 0.75 0.50
O
0.24 0.30 0.98
O
0.82 0.26 0.52
O
0.20 0.26 0.52
O
0.24 0.68 0.98 | 0.672 | -0.601489 | -0.741117 | 0.018951 | 0.018951 | -0.133062 | -0.285076 | -0.361083 | -0.43709 | -0.589104 | -0.741117 |
mb-mp-gap-000002 | data_Cr3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57
_cell_length_b 3.57
_cell_length_c 3.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Ni
_chemical_formula_sum 'Cr3 Ni1'
_cell_volume 45.47
_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
Cr Cr0 1 0.0 0.5 0.5 1.0
Cr Cr1 1 0.5 0.5 0.0 1.0
Cr Cr2 1 0.5 0.0 0.5 1.0
Ni Ni3 1 0.0 0.0 0.0 1.0
| data_Cr3Ni
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.57
_cell_length_b 3.57
_cell_length_c 3.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural Cr3Ni
_chemical_formula_sum 'Cr3 Ni1'
_cell_volume 45.47
_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, 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'
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
Cr Cr0 3 0.0 0.5 0.5 1.0
Ni Ni1 1 0.0 0.0 0.0 1.0
| Cr
Cr 1 2.5
Cr 1 2.5 2 60
Ni 1 2.5 2 60 3 -71 | Cr Cr Cr Ni | Cr Cr Cr Ni 3.57 3.57 3.57 90 90 90 | Pm-3m
Ni (1a) [Cr@@]123[Cr@]45[Cr@]63[Cr]378[Cr@@]92[Cr@]21[Cr@@]14[Cr]4%105[Cr]567[Ni]6784[Cr]421[Cr]396[Cr]%10574
Cr (3c) [Cr@]123[Ni@@]45[Cr@]63[Cr]378[Cr@@]92[Ni@@]21[Cr@@]15[Cr]5%104[Ni]467[Cr]6785[Cr]521[Ni]396[Cr]%10475 | Cr3Ni | Cr Cr Cr Ni 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 1 - o o 0 1 - o + 0 1 o o o 0 1 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 2 o o - 1 2 o o o 1 2 o + - 1 2 o + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 + o + | 3.6 3.6 3.6
90 90 90
Cr
0.00 0.50 0.50
Cr
0.50 0.50 0.00
Cr
0.50 0.00 0.50
Ni
0.00 0.00 0.00 | 0.06 | -0.061591 | -1.093729 | 0.059629 | 0.059629 | -0.171042 | -0.401714 | -0.51705 | -0.632386 | -0.863058 | -1.093729 |
mb-mp-gap-000005 | data_Ca3P2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3P2
_chemical_formula_sum 'Ca3 P2'
_cell_volume 149.72
_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
Ca Ca0 1 0.0 0.5 0.5 1.0
Ca Ca1 1 0.5 0.0 0.5 1.0
Ca Ca2 1 0.5 0.5 0.0 1.0
P P3 1 0.0 0.0 0.0 1.0
P P4 1 0.5 0.5 0.5 1.0
| data_Ca3P2
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural Ca3P2
_chemical_formula_sum 'Ca3 P2'
_cell_volume 149.72
_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, 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'
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
Ca Ca0 3 0.0 0.5 0.5 1.0
P P1 1 0.0 0.0 0.0 1.0
P P2 1 0.5 0.5 0.5 1.0
| Ca
Ca 1 3.8
Ca 1 3.8 2 60
P 1 3.8 2 60 3 71
P 1 2.7 2 45 3 -55 | Ca Ca Ca P P | Ca Ca Ca P P 5.31 5.31 5.31 90 90 90 | Pm-3m
P (1a) [Ca]1[Ca][Ca][Ca]1.[Ca][Ca][Ca].[Ca][Ca].[P].[Ca].[Ca].[Ca]
P (1b) [Ca]P1([Ca])([Ca])[Ca][Ca][Ca]1
Ca (3c) [P][Ca][P] | Ca3P2 | Ca Ca Ca P P 0 4 - o o 0 4 o o o 0 3 o + + 0 3 o + o 0 3 o o + 0 3 o o o 1 4 o - o 1 4 o o o 1 3 + o + 1 3 + o o 1 3 o o + 1 3 o o o 2 4 o o - 2 4 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o | 5.3 5.3 5.3
90 90 90
Ca
0.00 0.50 0.50
Ca
0.50 0.00 0.50
Ca
0.50 0.50 0.00
P
0.00 0.00 0.00
P
0.50 0.50 0.50 | 1.324 | -0.046977 | -0.365459 | 0.06073 | 0.06073 | -0.024508 | -0.109745 | -0.152364 | -0.194983 | -0.280221 | -0.365459 |
mb-mp-gap-000008 | data_HfMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.07
_cell_length_c 5.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Sb
_chemical_formula_sum 'Hf1 Mg6 Sb1'
_cell_volume 180.68
_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
Hf Hf0 1 0.16 0.83 0.25 1.0
Mg Mg1 1 0.67 0.33 0.25 1.0
Mg Mg2 1 0.67 0.83 0.25 1.0
Mg Mg3 1 0.34 0.16 0.75 1.0
Mg Mg4 1 0.34 0.68 0.75 1.0
Mg Mg5 1 0.83 0.16 0.75 1.0
Mg Mg6 1 0.84 0.67 0.75 1.0
Sb Sb7 1 0.17 0.33 0.25 1.0
| data_HfMg6Sb
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.32
_cell_length_b 6.07
_cell_length_c 11.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural HfMg6Sb
_chemical_formula_sum 'Hf2 Mg12 Sb2'
_cell_volume 361.36
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Hf Hf0 2 0.5 0.0 0.67 1.0
Mg Mg1 4 0.0 0.24 0.58 1.0
Mg Mg2 4 0.5 0.25 0.92 1.0
Mg Mg3 2 0.0 0.0 0.34 1.0
Mg Mg4 2 0.0 0.0 0.83 1.0
Sb Sb5 2 0.5 0.0 0.17 1.0
| Hf
Mg 1 5.3
Mg 2 3.0 1 32
Mg 2 3.2 3 91 1 -55
Mg 4 3.1 1 32 3 89
Mg 4 3.1 2 61 3 -124
Mg 6 3.0 3 32 2 178
Sb 1 3.0 3 61 2 0 | Hf Mg Mg Mg Mg Mg Mg Sb | Hf Mg Mg Mg Mg Mg Mg Sb 6.36 6.07 5.32 90 90 118 | Amm2
Mg (1a) [Mg]([Hf]1[Mg][Mg]1)[Mg][Hf]1[Mg][Mg]1.[Mg]1[Mg]=[Mg][Mg]=[Mg]1
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Sb]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg]
Sb (1b) [Mg]1[Mg][Hf]234[Sb]1[Hf]([Mg][Mg]4)([Mg][Mg]3)[Mg][Mg]2.[Mg].[Mg]
Hf (1b) [Mg]1[Mg][Sb][Hf]2([Sb]1)[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1
Mg (2d) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Sb][Hf].[Mg][Sb][Hf].[Mg][Mg]
Mg (2e) [Sb][Hf]1[Mg][Mg][Mg][Hf]2([Mg][Mg][Mg]1)[Mg][Mg][Mg][Sb]2 | HfMg6Sb | Hf Mg Mg Mg Mg Mg Mg Sb 0 6 - o - 0 6 - o o 0 2 - o o 0 2 o o o 0 1 - o o 0 1 o + o 0 7 o + o 0 7 o o o 0 4 o o - 0 4 o o o 0 3 o + - 0 3 o + o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 1 6 o o - 1 6 o o o 2 4 o o - 2 4 o o o 2 7 o o o 2 7 + + o 2 6 o o - 2 6 o o o 2 5 o + - 2 5 o + o 3 6 - - o 3 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 o o + 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.4 6.1 5.3
90 90 118
Hf
0.16 0.83 0.25
Mg
0.67 0.33 0.25
Mg
0.67 0.83 0.25
Mg
0.34 0.16 0.75
Mg
0.34 0.68 0.75
Mg
0.83 0.16 0.75
Mg
0.84 0.67 0.75
Sb
0.17 0.33 0.25 | 1.187 | -0.037869 | -0.444393 | 0.061417 | 0.061417 | -0.039745 | -0.140907 | -0.191488 | -0.242069 | -0.343231 | -0.444393 |
mb-mp-gap-000009 | data_HfMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 5.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.39
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6Sb
_chemical_formula_sum 'Hf1 Mg6 Sb1'
_cell_volume 179.36
_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
Hf Hf0 1 0.33 0.17 0.75 1.0
Mg Mg1 1 0.17 0.83 0.25 1.0
Mg Mg2 1 0.67 0.33 0.25 1.0
Mg Mg3 1 0.67 0.83 0.25 1.0
Mg Mg4 1 0.34 0.67 0.75 1.0
Mg Mg5 1 0.83 0.16 0.75 1.0
Mg Mg6 1 0.83 0.67 0.75 1.0
Sb Sb7 1 0.17 0.33 0.25 1.0
| data_HfMg6Sb
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.1
_cell_length_b 6.47
_cell_length_c 10.86
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural HfMg6Sb
_chemical_formula_sum 'Hf2 Mg12 Sb2'
_cell_volume 358.72
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Hf Hf0 2 0.5 0.0 0.33 1.0
Mg Mg1 4 0.0 0.25 0.92 1.0
Mg Mg2 4 0.5 0.24 0.58 1.0
Mg Mg3 2 0.0 0.0 0.67 1.0
Mg Mg4 2 0.5 0.0 0.83 1.0
Sb Sb5 2 0.0 0.0 0.17 1.0
| Hf
Mg 1 5.4
Mg 1 3.2 2 73
Mg 2 3.2 3 31 1 122
Mg 2 3.1 4 60 1 36
Mg 3 3.1 1 60 5 124
Mg 4 3.1 6 30 3 -178
Sb 1 3.1 3 60 2 31 | Hf Mg Mg Mg Mg Mg Mg Sb | Hf Mg Mg Mg Mg Mg Mg Sb 6.32 6.32 5.1 90 90 118 | Amm2
Sb (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Hf][Sb]([Hf])[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Sb].[Mg][Sb]
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Hf]1.[Mg][Hf]1[Mg][Mg][Mg]1
Hf (1b) [Mg]1[Mg][Sb]2[Mg][Mg][Mg][Sb]([Mg]1)[Hf]2.[Mg][Mg].[Mg][Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Sb]([Hf])[Hf].[Sb]
Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Hf]([Sb])[Sb].[Hf] | HfMg6Sb | Hf Mg Mg Mg Mg Mg Mg Sb 0 1 o - o 0 1 o - + 0 5 - o o 0 5 o o o 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.3 6.3 5.1
90 90 118
Hf
0.33 0.17 0.75
Mg
0.17 0.83 0.25
Mg
0.67 0.33 0.25
Mg
0.67 0.83 0.25
Mg
0.34 0.67 0.75
Mg
0.83 0.16 0.75
Mg
0.83 0.67 0.75
Sb
0.17 0.33 0.25 | 1.187 | -0.036136 | -0.444393 | 0.061547 | 0.061547 | -0.039641 | -0.140829 | -0.191423 | -0.242017 | -0.343205 | -0.444393 |
mb-mp-gap-000010 | data_ZnSiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 5.43
_cell_angle_alpha 63.74
_cell_angle_beta 63.74
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSiO3
_chemical_formula_sum 'Zn2 Si2 O6'
_cell_volume 93.46
_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
Zn Zn0 1 0.63 0.63 0.11 1.0
Zn Zn1 1 0.37 0.37 0.89 1.0
Si Si2 1 0.84 0.84 0.48 1.0
Si Si3 1 0.16 0.16 0.52 1.0
O O4 1 0.56 0.95 0.29 1.0
O O5 1 0.2 0.56 0.29 1.0
O O6 1 0.95 0.2 0.29 1.0
O O7 1 0.44 0.05 0.71 1.0
O O8 1 0.8 0.44 0.71 1.0
O O9 1 0.05 0.8 0.71 1.0
| data_ZnSiO3
_symmetry_space_group_name_H-M R-3
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 14.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural ZnSiO3
_chemical_formula_sum 'Zn6 Si6 O18'
_cell_volume 280.38
_cell_formula_units_Z 6
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 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
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
Zn Zn0 6 0.0 0.0 0.37 1.0
Si Si1 6 0.0 0.0 0.16 1.0
O O2 18 0.01 0.63 0.43 1.0
| Zn
Zn 1 3.7
Si 1 3.3 2 58
Si 2 3.3 1 58 3 180
O 3 1.8 1 32 2 -98
O 4 1.8 1 30 5 73
O 1 2.0 6 104 5 109
O 4 1.8 2 32 6 127
O 3 1.8 2 30 5 -137
O 2 2.0 6 53 5 67 | Zn Zn Si Si O O O O O O | Zn Zn Si Si O O O O O O 4.81 4.81 5.43 63 63 60 | R-3
Si (2c) [O][Si]([O])([O])([O])([O])[O]
Zn (2c) [O][Zn]([O])[O].[O].[O].[O]
O (6f) [Si]O[Si].[Zn].[Zn] | O6Si2Zn2 | Zn Zn Si Si O O O O O O 0 5 o o o 0 7 o + - 0 8 o o - 0 6 o o o 0 9 + o - 0 4 o o o 1 7 o o o 1 6 - o + 1 9 o o o 1 5 o o + 1 4 o - + 1 8 o o o 2 8 o o o 2 4 o o o 2 7 o + o 2 5 + o o 2 9 + o o 2 6 o + o 3 9 o - o 3 6 - o o 3 8 - o o 3 4 o - o 3 7 o o o 3 5 o o o | 4.8 4.8 5.4
63 63 59
Zn
0.63 0.63 0.11
Zn
0.37 0.37 0.89
Si
0.84 0.84 0.48
Si
0.16 0.16 0.52
O
0.56 0.95 0.29
O
0.20 0.56 0.29
O
0.95 0.20 0.29
O
0.44 0.05 0.71
O
0.80 0.44 0.71
O
0.05 0.80 0.71 | 0.878757 | -0.941022 | -0.621991 | -0.00663 | -0.00663 | -0.129703 | -0.252775 | -0.314311 | -0.375847 | -0.498919 | -0.621991 |
mb-mp-gap-000012 | data_Mg6CoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13
_cell_length_b 6.13
_cell_length_c 4.86
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.34
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoSn
_chemical_formula_sum 'Mg6 Co1 Sn1'
_cell_volume 159.15
_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
Mg Mg0 1 0.16 0.83 0.25 1.0
Mg Mg1 1 0.67 0.34 0.25 1.0
Mg Mg2 1 0.67 0.83 0.25 1.0
Mg Mg3 1 0.33 0.65 0.75 1.0
Mg Mg4 1 0.85 0.17 0.75 1.0
Mg Mg5 1 0.83 0.67 0.75 1.0
Co Co6 1 0.17 0.33 0.25 1.0
Sn Sn7 1 0.33 0.17 0.75 1.0
| data_Mg6CoSn
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.86
_cell_length_b 6.19
_cell_length_c 10.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6CoSn
_chemical_formula_sum 'Mg12 Co2 Sn2'
_cell_volume 318.3
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 4 0.0 0.25 0.92 1.0
Mg Mg1 4 0.5 0.24 0.09 1.0
Mg Mg2 2 0.0 0.0 0.67 1.0
Mg Mg3 2 0.5 0.0 0.83 1.0
Co Co4 2 0.0 0.0 0.17 1.0
Sn Sn5 2 0.5 0.0 0.33 1.0
| Mg
Mg 1 5.3
Mg 2 3.1 1 30
Mg 1 3.0 3 60 2 68
Mg 2 3.0 3 121 4 -58
Mg 3 3.0 2 60 4 56
Co 4 3.0 1 61 2 -37
Sn 4 2.9 7 60 2 -56 | Mg Mg Mg Mg Mg Mg Co Sn | Mg Mg Mg Mg Mg Mg Co Sn 6.13 6.13 4.86 90 90 119 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Co]1.[Mg][Co]1[Mg][Mg][Mg]1
Co (1a) [Mg]1[Mg][Sn]21[Mg][Sn]1([Co]2)[Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]
Sn (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Co][Sn]1([Co])[Mg][Mg]1
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Sn][Mg][Mg][Mg][Mg][Mg][Sn].[Mg][Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Co]1.[Sn]1[Mg][Sn][Co]1.[Mg]
Mg (2e) [Mg]1[Mg][Co][Sn]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Sn] | CoMg6Sn | Mg Mg Mg Mg Mg Mg Co Sn 0 5 - o - 0 5 - o o 0 1 - o o 0 1 o + o 0 7 o + - 0 7 o + o 0 6 o + o 0 6 o o o 0 2 - o o 0 2 o o o 0 3 o o - 0 3 o o o 1 7 o o - 1 7 o o o 1 6 o o o 1 6 + o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 o - o 1 4 o o - 1 4 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 6 7 o o - 6 7 o o o | 6.1 6.1 4.9
90 90 119
Mg
0.16 0.83 0.25
Mg
0.67 0.34 0.25
Mg
0.67 0.83 0.25
Mg
0.33 0.65 0.75
Mg
0.85 0.17 0.75
Mg
0.83 0.67 0.75
Co
0.17 0.33 0.25
Sn
0.33 0.17 0.75 | 1.247 | -0.045338 | -0.409823 | 0.060854 | 0.060854 | -0.033282 | -0.127417 | -0.174485 | -0.221553 | -0.315688 | -0.409823 |
mb-mp-gap-000013 | data_Mg6CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22
_cell_length_b 6.49
_cell_length_c 4.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 121.45
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CuSb
_chemical_formula_sum 'Mg6 Cu1 Sb1'
_cell_volume 168.48
_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
Mg Mg0 1 0.67 0.33 0.25 1.0
Mg Mg1 1 0.67 0.84 0.25 1.0
Mg Mg2 1 0.33 0.18 0.75 1.0
Mg Mg3 1 0.33 0.64 0.75 1.0
Mg Mg4 1 0.84 0.17 0.75 1.0
Mg Mg5 1 0.82 0.66 0.75 1.0
Cu Cu6 1 0.17 0.33 0.25 1.0
Sb Sb7 1 0.17 0.84 0.25 1.0
| data_Mg6CuSb
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.89
_cell_length_b 6.49
_cell_length_c 10.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6CuSb
_chemical_formula_sum 'Mg12 Cu2 Sb2'
_cell_volume 336.96
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 4 0.0 0.23 0.09 1.0
Mg Mg1 4 0.5 0.25 0.41 1.0
Mg Mg2 2 0.0 0.0 0.33 1.0
Mg Mg3 2 0.0 0.0 0.84 1.0
Cu Cu4 2 0.5 0.0 0.17 1.0
Sb Sb5 2 0.5 0.0 0.66 1.0
| Mg
Mg 1 3.3
Mg 1 3.1 2 87
Mg 3 3.0 2 44 1 -180
Mg 1 3.1 3 64 4 128
Mg 3 3.0 4 61 2 53
Cu 3 3.0 4 60 2 -56
Sb 2 3.1 4 61 7 74 | Mg Mg Mg Mg Mg Mg Cu Sb | Mg Mg Mg Mg Mg Mg Cu Sb 6.22 6.49 4.89 90 90 121 | Amm2
Mg (1a) [Mg]1[Mg][Mg]1.[Mg][Cu][Mg][Mg][Mg][Cu].[Mg][Mg][Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Sb]1[Mg][Mg][Mg]1.[Mg].[Mg].[Sb]
Cu (1b) [Mg]1[Mg][Cu]2([Mg]1)[Mg][Mg][Mg]2.[Mg][Sb][Mg].[Mg].[Mg].[Sb]
Sb (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Sb]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Sb]1[Mg][Sb][Mg]1.[Cu][Mg][Mg][Mg][Cu]
Mg (2e) [Mg]1[Mg][Mg][Mg][Cu][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg].[Sb].[Sb] | CuMg6Sb | Mg Mg Mg Mg Mg Mg Cu Sb 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 5 o o - 0 5 o o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + o o 1 6 o o o 1 6 + + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 2 7 o - o 2 7 o - + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 3 6 o o o 3 6 o o + 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o | 6.2 6.5 4.9
90 90 121
Mg
0.67 0.33 0.25
Mg
0.67 0.84 0.25
Mg
0.33 0.18 0.75
Mg
0.33 0.64 0.75
Mg
0.84 0.17 0.75
Mg
0.82 0.66 0.75
Cu
0.17 0.33 0.25
Sb
0.17 0.84 0.25 | 1.12 | -0.042028 | -0.482996 | 0.061103 | 0.061103 | -0.047717 | -0.156537 | -0.210946 | -0.265356 | -0.374176 | -0.482996 |
mb-mp-gap-000014 | data_Mg6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 4.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 110.19
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6CoNi
_chemical_formula_sum 'Mg6 Co1 Ni1'
_cell_volume 141.02
_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
Mg Mg0 1 0.14 0.92 0.25 1.0
Mg Mg1 1 0.58 0.36 0.25 1.0
Mg Mg2 1 0.61 0.89 0.25 1.0
Mg Mg3 1 0.36 0.58 0.75 1.0
Mg Mg4 1 0.92 0.14 0.75 1.0
Mg Mg5 1 0.89 0.61 0.75 1.0
Co Co6 1 0.1 0.4 0.25 1.0
Ni Ni7 1 0.4 0.1 0.75 1.0
| data_Mg6CoNi
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.53
_cell_length_b 6.59
_cell_length_c 9.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6CoNi
_chemical_formula_sum 'Mg12 Co2 Ni2'
_cell_volume 282.05
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 4 0.0 0.22 0.36 1.0
Mg Mg1 4 0.5 0.22 0.14 1.0
Mg Mg2 2 0.0 0.0 0.61 1.0
Mg Mg3 2 0.5 0.0 0.89 1.0
Co Co4 2 0.0 0.0 0.1 1.0
Ni Ni5 2 0.5 0.0 0.4 1.0
| Mg
Mg 1 4.7
Mg 1 2.8 2 36
Mg 3 2.9 2 63 1 60
Mg 2 3.5 4 92 3 127
Mg 5 2.8 2 54 4 -46
Co 4 2.7 2 59 1 45
Ni 2 2.7 4 58 5 45 | Mg Mg Mg Mg Mg Mg Co Ni | Mg Mg Mg Mg Mg Mg Co Ni 5.76 5.76 4.53 90 90 110 | Amm2
Co (1a) [Mg]1[Mg][Co]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg][Mg].[Mg][Mg]
Mg (1a) [Mg][Mg][Co]1[Mg][Ni@]23[Mg][Co]([Mg][Ni@]([Mg]1)([Mg]2)[Mg]3)[Mg][Mg].[Mg]
Ni (1b) [Mg]1[Mg][Ni]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg][Mg].[Mg][Mg]
Mg (1b) [Mg][Mg][Ni]1[Mg][Co@]23[Mg][Ni]([Mg][Co@]([Mg]1)([Mg]2)[Mg]3)[Mg][Mg].[Mg]
Mg (2d) [Mg][Ni]12[Mg][Co][Mg][Ni]([Mg]1)[Mg]2.[Mg][Co][Mg].[Mg]
Mg (2e) [Ni]1[Mg][Co@]23[Mg][Co@]([Mg]1)([Mg]2)[Mg]3.[Mg][Ni][Mg].[Mg] | CoMg6Ni | Mg Mg Mg Mg Mg Mg Co Ni 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 4 - + - 0 4 - + o 0 6 o + o 0 6 o o o 0 7 o + - 0 7 o + o 0 1 o + o 1 7 o o - 1 7 o o o 1 3 o o - 1 3 o o o 1 6 o o o 1 6 + o o 1 2 o o o 1 2 o - o 1 5 o o - 1 5 o o o 2 3 o o - 2 3 o o o 2 6 o o o 2 6 + + o 2 7 o + - 2 7 o + o 2 5 o o - 2 5 o o o 2 4 o + - 2 4 o + o 3 6 o o o 3 6 o o + 3 4 - o o 3 7 o + o 3 7 o o o 3 5 - o o 3 5 o o o 4 7 o o o 4 7 + o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 o o o 5 7 + + o 5 6 + o o 5 6 + o + | 5.8 5.8 4.5
90 90 110
Mg
0.14 0.92 0.25
Mg
0.58 0.36 0.25
Mg
0.61 0.89 0.25
Mg
0.36 0.58 0.75
Mg
0.92 0.14 0.75
Mg
0.89 0.61 0.75
Co
0.10 0.40 0.25
Ni
0.40 0.10 0.75 | 0.695 | -0.074988 | -0.727866 | 0.05862 | 0.05862 | -0.098677 | -0.255974 | -0.334623 | -0.413271 | -0.570568 | -0.727866 |
mb-mp-gap-000015 | data_Mg6ZrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.4
_cell_length_b 6.08
_cell_length_c 5.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.36
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6ZrGa
_chemical_formula_sum 'Mg6 Zr1 Ga1'
_cell_volume 171.51
_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
Mg Mg0 1 0.66 0.33 0.25 1.0
Mg Mg1 1 0.66 0.83 0.25 1.0
Mg Mg2 1 0.34 0.17 0.75 1.0
Mg Mg3 1 0.34 0.67 0.75 1.0
Mg Mg4 1 0.84 0.17 0.75 1.0
Mg Mg5 1 0.85 0.68 0.75 1.0
Zr Zr6 1 0.15 0.33 0.25 1.0
Ga Ga7 1 0.17 0.83 0.25 1.0
| data_Mg6ZrGa
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.01
_cell_length_b 6.08
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6ZrGa
_chemical_formula_sum 'Mg12 Zr2 Ga2'
_cell_volume 343.02
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 4 0.0 0.25 0.08 1.0
Mg Mg1 4 0.5 0.25 0.42 1.0
Mg Mg2 2 0.0 0.0 0.33 1.0
Mg Mg3 2 0.0 0.0 0.82 1.0
Zr Zr4 2 0.5 0.0 0.17 1.0
Ga Ga5 2 0.5 0.0 0.67 1.0
| Mg
Mg 1 3.0
Mg 1 3.1 2 90
Mg 3 3.0 2 46 1 -180
Mg 1 3.1 3 62 2 124
Mg 5 3.0 2 31 1 177
Zr 3 3.1 4 61 2 -58
Ga 7 3.0 4 61 2 -71 | Mg Mg Mg Mg Mg Mg Zr Ga | Mg Mg Mg Mg Mg Mg Zr Ga 6.4 6.08 5.01 90 90 118 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Ga].[Ga]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Zr][Mg][Mg][Zr].[Mg][Mg][Mg].[Mg][Mg]
Ga (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Ga]([Zr])[Zr].[Mg][Mg].[Mg]
Zr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Zr]([Mg][Mg])([Ga])([Ga])[Mg]
Mg (2d) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Zr]1[Mg][Mg][Ga]1.[Mg][Zr][Ga]
Mg (2e) [Mg]1[Mg][Ga]2[Zr]1[Mg][Mg]2.[Mg][Mg][Mg][Zr]([Ga])([Mg])[Mg] | GaMg6Zr | Mg Mg Mg Mg Mg Mg Zr Ga 0 2 o o - 0 2 o o o 0 6 o o o 0 6 + o o 0 7 o - o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 0 5 o o - 0 5 o o o 1 3 o o - 1 3 o o o 1 6 o o o 1 6 + + o 1 7 o o o 1 7 + o o 1 5 o o - 1 5 o o o 1 4 o + - 1 4 o + o 2 7 o - o 2 7 o - + 2 4 - o o 2 4 o o o 2 5 - - o 2 5 o o o 2 6 o o o 2 6 o o + 2 3 o o o 2 3 o - o 3 6 o o o 3 6 o o + 3 4 - o o 3 4 o + o 3 7 o o o 3 7 o o + 3 5 - o o 3 5 o o o 4 5 o o o 4 5 o - o 4 6 + o o 4 6 + o + 5 7 + o o 5 7 + o + 6 7 o o o 6 7 o - o | 6.4 6.1 5.0
90 90 118
Mg
0.66 0.33 0.25
Mg
0.66 0.83 0.25
Mg
0.34 0.17 0.75
Mg
0.34 0.67 0.75
Mg
0.84 0.17 0.75
Mg
0.85 0.68 0.75
Zr
0.15 0.33 0.25
Ga
0.17 0.83 0.25 | 1.15 | -0.041149 | -0.465711 | 0.061169 | 0.061169 | -0.044207 | -0.149583 | -0.202271 | -0.254959 | -0.360335 | -0.465711 |
mb-mp-gap-000016 | data_YHfMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54
_cell_length_b 6.54
_cell_length_c 5.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.14
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHfMg6
_chemical_formula_sum 'Y1 Hf1 Mg6'
_cell_volume 191.89
_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
Y Y0 1 0.17 0.33 0.25 1.0
Hf Hf1 1 0.34 0.16 0.75 1.0
Mg Mg2 1 0.17 0.84 0.25 1.0
Mg Mg3 1 0.66 0.33 0.25 1.0
Mg Mg4 1 0.66 0.84 0.25 1.0
Mg Mg5 1 0.33 0.67 0.75 1.0
Mg Mg6 1 0.83 0.17 0.75 1.0
Mg Mg7 1 0.84 0.66 0.75 1.0
| data_YHfMg6
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.19
_cell_length_b 6.53
_cell_length_c 11.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural YHfMg6
_chemical_formula_sum 'Y2 Hf2 Mg12'
_cell_volume 383.78
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Y Y0 2 0.0 0.0 0.83 1.0
Hf Hf1 2 0.5 0.0 0.66 1.0
Mg Mg2 4 0.0 0.24 0.58 1.0
Mg Mg3 4 0.5 0.25 0.42 1.0
Mg Mg4 2 0.0 0.0 0.34 1.0
Mg Mg5 2 0.5 0.0 0.16 1.0
| Y
Hf 1 3.2
Mg 1 3.3 2 121
Mg 2 3.2 1 60 3 -109
Mg 3 3.2 1 60 4 0
Mg 5 3.2 3 60 1 -70
Mg 4 3.2 2 61 1 179
Mg 4 3.2 5 59 7 0 | Y Hf Mg Mg Mg Mg Mg Mg | Y Hf Mg Mg Mg Mg Mg Mg 6.54 6.54 5.19 90 90 120 | Amm2
Y (1a) [Hf]1[Mg][Mg][Hf][Y]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1
Mg (1a) [Mg][Mg][Y][Mg][Mg][Mg][Mg][Mg][Mg][Y]([Mg][Mg])[Mg]
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Hf]1.[Mg]1[Mg][Mg][Hf]1.[Mg]
Hf (1b) [Mg]1[Y]2[Mg][Y]1[Hf]132([Mg][Mg]3)[Mg][Mg]1.[Mg].[Mg].[Mg].[Mg]
Mg (2d) [Hf]1[Mg][Mg][Hf][Y]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Y]1
Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Hf]1.[Mg][Hf]1[Y][Mg][Y]1 | HfMg6Y | Y Hf Mg Mg Mg Mg Mg Mg 0 6 - o - 0 6 - o o 0 3 - o o 0 3 o o o 0 4 - - o 0 4 o o o 0 5 o o - 0 5 o o o 0 2 o o o 0 2 o - o 0 1 o o - 0 1 o o o 1 2 o - o 1 2 o - + 1 7 - - o 1 7 o o o 1 5 o o o 1 5 o - o 1 6 - o o 1 6 o o o 1 3 o o o 1 3 o o + 2 7 - o - 2 7 - o o 2 4 - o o 2 4 o o o 2 3 - o o 2 3 o + o 2 5 o o - 2 5 o o o 3 4 o o o 3 4 o - o 3 6 o o - 3 6 o o o 3 7 o o - 3 7 o o o 4 5 o o - 4 5 o o o 4 6 o + - 4 6 o + o 4 7 o o - 4 7 o o o 5 7 - o o 5 7 o o o 5 6 - o o 5 6 o + o 6 7 o o o 6 7 o - o | 6.5 6.5 5.2
90 90 120
Y
0.17 0.33 0.25
Hf
0.34 0.16 0.75
Mg
0.17 0.84 0.25
Mg
0.66 0.33 0.25
Mg
0.66 0.84 0.25
Mg
0.33 0.67 0.75
Mg
0.83 0.17 0.75
Mg
0.84 0.66 0.75 | 0.81 | -0.030713 | -0.661607 | 0.061956 | 0.061956 | -0.082757 | -0.227469 | -0.299826 | -0.372182 | -0.516894 | -0.661607 |
mb-mp-gap-000017 | data_Mg6TiZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 6.14
_cell_length_c 4.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.27
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6TiZn
_chemical_formula_sum 'Mg6 Ti1 Zn1'
_cell_volume 165.93
_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
Mg Mg0 1 0.66 0.33 0.25 1.0
Mg Mg1 1 0.66 0.83 0.25 1.0
Mg Mg2 1 0.33 0.16 0.75 1.0
Mg Mg3 1 0.33 0.67 0.75 1.0
Mg Mg4 1 0.84 0.17 0.75 1.0
Mg Mg5 1 0.84 0.67 0.75 1.0
Ti Ti6 1 0.16 0.83 0.25 1.0
Zn Zn7 1 0.17 0.34 0.25 1.0
| data_Mg6TiZn
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.93
_cell_length_b 6.14
_cell_length_c 10.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg6TiZn
_chemical_formula_sum 'Mg12 Ti2 Zn2'
_cell_volume 331.86
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 4 0.0 0.25 0.59 1.0
Mg Mg1 4 0.5 0.25 0.92 1.0
Mg Mg2 2 0.0 0.0 0.33 1.0
Mg Mg3 2 0.0 0.0 0.83 1.0
Ti Ti4 2 0.5 0.0 0.67 1.0
Zn Zn5 2 0.5 0.0 0.16 1.0
| Mg
Mg 1 3.0
Mg 1 3.1 2 90
Mg 2 3.1 3 45 1 -180
Mg 1 3.1 3 63 2 124
Mg 2 3.1 1 60 5 0
Ti 4 3.0 2 62 3 -125
Zn 3 3.0 4 59 7 1 | Mg Mg Mg Mg Mg Mg Ti Zn | Mg Mg Mg Mg Mg Mg Ti Zn 6.28 6.14 4.93 90 90 119 | Amm2
Mg (1a) [Mg]1[Ti]2[Mg][Ti]1[Mg]2.[Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg].[Mg]
Mg (1a) [Mg]1[Zn]2[Mg][Zn]1[Mg]2.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]
Zn (1b) [Mg]1[Mg][Zn]234([Mg]1)[Mg][Ti]([Mg]2)[Mg][Mg][Ti]([Mg]3)[Mg]4.[Mg]
Ti (1b) [Mg][Mg][Mg][Ti]12([Mg])([Mg][Zn][Mg]1)[Mg][Zn][Mg]2.[Mg][Mg]
Mg (2d) [Mg]1[Ti]2[Mg][Ti]1[Zn@@]13[Mg][Zn@@]2([Mg]1)[Mg]3.[Mg][Mg][Mg][Mg]
Mg (2e) [Mg][Ti]12[Mg][Zn]2[Mg]1.[Mg][Mg][Mg][Ti]1[Mg][Mg][Zn]1[Mg] | Mg6TiZn | Mg Mg Mg Mg Mg Mg Ti Zn 0 2 o o - 0 2 o o o 0 6 o - o 0 6 + o o 0 7 o o o 0 7 + o o 0 1 o o o 0 1 o - o 0 4 o o - 0 4 o o o 0 5 o o - 0 5 o o o 1 3 o o - 1 3 o o o 1 7 o o o 1 7 + + o 1 6 o o o 1 6 + o o 1 5 o o - 1 5 o o o 1 4 o + - 1 4 o + o 2 6 o - o 2 6 o - + 2 5 - - o 2 5 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o - o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 o + o 3 6 o o o 3 6 o o + 3 5 - o o 3 5 o o o 3 7 o o o 3 7 o o + 4 5 o o o 4 5 o - o 4 7 + o o 4 7 + o + 5 6 + o o 5 6 + o + 6 7 o + o 6 7 o o o | 6.3 6.1 4.9
90 90 119
Mg
0.66 0.33 0.25
Mg
0.66 0.83 0.25
Mg
0.33 0.16 0.75
Mg
0.33 0.67 0.75
Mg
0.84 0.17 0.75
Mg
0.84 0.67 0.75
Ti
0.16 0.83 0.25
Zn
0.17 0.34 0.25 | 0.807 | -0.039668 | -0.663335 | 0.061281 | 0.061281 | -0.083642 | -0.228566 | -0.301027 | -0.373489 | -0.518412 | -0.663335 |
mb-mp-gap-000019 | data_LaMg6Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69
_cell_length_b 6.69
_cell_length_c 5.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.87
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Al
_chemical_formula_sum 'La1 Mg6 Al1'
_cell_volume 196.3
_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
La La0 1 0.33 0.17 0.75 1.0
Mg Mg1 1 0.16 0.82 0.25 1.0
Mg Mg2 1 0.68 0.34 0.25 1.0
Mg Mg3 1 0.67 0.83 0.25 1.0
Mg Mg4 1 0.32 0.66 0.75 1.0
Mg Mg5 1 0.84 0.18 0.75 1.0
Mg Mg6 1 0.84 0.66 0.75 1.0
Al Al7 1 0.17 0.33 0.25 1.0
| data_LaMg6Al
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.07
_cell_length_b 6.7
_cell_length_c 11.57
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural LaMg6Al
_chemical_formula_sum 'La2 Mg12 Al2'
_cell_volume 392.6
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
La La0 2 0.5 0.0 0.33 1.0
Mg Mg1 4 0.0 0.24 0.92 1.0
Mg Mg2 4 0.5 0.24 0.08 1.0
Mg Mg3 2 0.0 0.0 0.67 1.0
Mg Mg4 2 0.5 0.0 0.84 1.0
Al Al5 2 0.0 0.0 0.17 1.0
| La
Mg 1 5.6
Mg 1 3.3 2 77
Mg 3 3.3 2 30 1 -124
Mg 2 3.1 4 60 1 36
Mg 3 3.1 1 64 4 127
Mg 3 3.1 4 59 6 -2
Al 1 3.1 5 59 2 0 | La Mg Mg Mg Mg Mg Mg Al | La Mg Mg Mg Mg Mg Mg Al 6.69 6.69 5.07 90 90 119 | Amm2
Al (1a) [Mg]1[La]2[Mg][La]1[Al]2.[Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Mg].[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Al].[Al]
La (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Al][La]1([Al])[Mg][Mg]1
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][La].[La]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[La]1[Mg][La][Al]1.[Al]
Mg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][La]([Al])[Al].[La] | AlLaMg6 | La Mg Mg Mg Mg Mg Mg Al 0 6 - - o 0 6 o o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o - o 0 5 - o o 0 5 o o o 0 1 o - o 0 1 o - + 0 2 o o o 0 2 o o + 1 6 - o - 1 6 - o o 1 2 - o o 1 2 o + o 1 7 o + o 1 7 o o o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 2 7 o o o 2 7 + o o 2 6 o o - 2 6 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 3 4 o o - 3 4 o o o 3 7 o o o 3 7 + + o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 5 - o o 4 5 o + o 4 6 - o o 4 6 o o o 4 7 o o o 4 7 o o + 5 6 o o o 5 6 o - o 5 7 + o o 5 7 + o + | 6.7 6.7 5.1
90 90 119
La
0.33 0.17 0.75
Mg
0.16 0.82 0.25
Mg
0.68 0.34 0.25
Mg
0.67 0.83 0.25
Mg
0.32 0.66 0.75
Mg
0.84 0.18 0.75
Mg
0.84 0.66 0.75
Al
0.17 0.33 0.25 | 1.188 | -0.032827 | -0.443817 | 0.061796 | 0.061796 | -0.039326 | -0.140449 | -0.19101 | -0.241572 | -0.342694 | -0.443817 |
mb-mp-gap-000020 | data_CaMg6Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54
_cell_length_b 6.54
_cell_length_c 5.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.54
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg6Zr
_chemical_formula_sum 'Ca1 Mg6 Zr1'
_cell_volume 196.04
_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
Ca Ca0 1 0.16 0.34 0.25 1.0
Mg Mg1 1 0.17 0.85 0.25 1.0
Mg Mg2 1 0.65 0.33 0.25 1.0
Mg Mg3 1 0.66 0.84 0.25 1.0
Mg Mg4 1 0.34 0.67 0.75 1.0
Mg Mg5 1 0.83 0.16 0.75 1.0
Mg Mg6 1 0.84 0.66 0.75 1.0
Zr Zr7 1 0.35 0.15 0.75 1.0
| data_CaMg6Zr
_symmetry_space_group_name_H-M Amm2
_cell_length_a 5.22
_cell_length_b 6.68
_cell_length_c 11.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural CaMg6Zr
_chemical_formula_sum 'Ca2 Mg12 Zr2'
_cell_volume 392.07
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Ca Ca0 2 0.0 0.0 0.16 1.0
Mg Mg1 4 0.0 0.24 0.41 1.0
Mg Mg2 4 0.5 0.24 0.59 1.0
Mg Mg3 2 0.0 0.0 0.66 1.0
Mg Mg4 2 0.5 0.0 0.84 1.0
Zr Zr5 2 0.5 0.0 0.35 1.0
| Ca
Mg 1 3.3
Mg 1 3.2 2 119
Mg 2 3.2 3 31 1 -180
Mg 4 3.2 1 59 2 72
Mg 3 3.3 5 92 4 133
Mg 3 3.2 6 60 4 0
Zr 3 3.1 6 59 7 -75 | Ca Mg Mg Mg Mg Mg Mg Zr | Ca Mg Mg Mg Mg Mg Mg Zr 6.54 6.54 5.22 90 90 118 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Ca]1.[Mg][Ca][Mg].[Mg][Mg]
Ca (1a) [Mg]1[Mg][Zr]2[Mg][Zr]([Mg]1)[Mg]2.[Mg]1[Mg][Mg][Ca]1.[Mg].[Mg]
Zr (1b) [Ca]1[Mg][Ca][Mg]1.[Mg][Mg][Zr]12([Mg][Mg])([Mg][Mg]2)[Mg][Mg]1
Mg (1b) [Mg]1[Mg][Mg][Mg]1.[Mg][Zr]1[Mg][Mg][Mg]1.[Mg][Zr]([Mg])[Mg]
Mg (2d) [Mg]1[Mg][Zr]2[Mg][Zr]([Mg]1)[Mg]2.[Mg][Mg][Mg].[Mg][Ca].[Ca]
Mg (2e) [Mg]1[Ca][Mg][Mg][Zr]2([Mg][Mg][Ca]1)[Mg][Mg][Mg]2.[Mg][Zr] | CaMg6Zr | Ca Mg Mg Mg Mg Mg Mg Zr 0 5 - o - 0 5 - o o 0 2 - o o 0 2 o o o 0 3 - - o 0 3 o o o 0 1 o o o 0 1 o - o 0 7 o o - 0 7 o o o 0 4 o o - 0 4 o o o 1 6 - o - 1 6 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 4 o o - 1 4 o o o 1 7 o + - 1 7 o + o 2 7 o o - 2 7 o o o 2 3 o o o 2 3 o - o 2 5 o o - 2 5 o o o 2 6 o o - 2 6 o o o 3 4 o o - 3 4 o o o 3 6 o o - 3 6 o o o 3 5 o + - 3 5 o + o 4 6 - o o 4 6 o o o 4 5 - o o 4 5 o + o 4 7 o + o 4 7 o o o 5 7 o o o 5 7 + o o 5 6 o o o 5 6 o - o 6 7 o o o 6 7 + + o | 6.5 6.5 5.2
90 90 118
Ca
0.16 0.34 0.25
Mg
0.17 0.85 0.25
Mg
0.65 0.33 0.25
Mg
0.66 0.84 0.25
Mg
0.34 0.67 0.75
Mg
0.83 0.16 0.75
Mg
0.84 0.66 0.75
Zr
0.35 0.15 0.75 | 0.973 | -0.031075 | -0.567692 | 0.061928 | 0.061928 | -0.063996 | -0.18992 | -0.252882 | -0.315844 | -0.441768 | -0.567692 |
mb-mp-gap-000021 | data_Mg14SbMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.3
_cell_length_b 6.27
_cell_length_c 10.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.83
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14SbMo
_chemical_formula_sum 'Mg14 Sb1 Mo1'
_cell_volume 350.13
_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
Mg Mg0 1 0.17 0.33 0.62 1.0
Mg Mg1 1 0.17 0.83 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.67 0.33 0.62 1.0
Mg Mg4 1 0.67 0.84 0.12 1.0
Mg Mg5 1 0.67 0.83 0.62 1.0
Mg Mg6 1 0.33 0.17 0.37 1.0
Mg Mg7 1 0.33 0.17 0.88 1.0
Mg Mg8 1 0.33 0.66 0.37 1.0
Mg Mg9 1 0.33 0.66 0.88 1.0
Mg Mg10 1 0.84 0.17 0.37 1.0
Mg Mg11 1 0.84 0.17 0.88 1.0
Mg Mg12 1 0.83 0.67 0.38 1.0
Mg Mg13 1 0.83 0.67 0.87 1.0
Sb Sb14 1 0.16 0.83 0.12 1.0
Mo Mo15 1 0.17 0.33 0.12 1.0
| data_Mg14SbMo
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.22
_cell_length_b 6.27
_cell_length_c 10.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural Mg14SbMo
_chemical_formula_sum 'Mg28 Sb2 Mo2'
_cell_volume 700.26
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 8 0.26 0.24 0.08 1.0
Mg Mg1 4 0.0 0.25 0.42 1.0
Mg Mg2 4 0.25 0.0 0.83 1.0
Mg Mg3 4 0.26 0.0 0.33 1.0
Mg Mg4 4 0.5 0.25 0.42 1.0
Mg Mg5 2 0.0 0.0 0.17 1.0
Mg Mg6 2 0.0 0.0 0.67 1.0
Sb Sb7 2 0.5 0.0 0.67 1.0
Mo Mo8 2 0.5 0.0 0.17 1.0
| Mg
Mg 1 3.1
Mg 1 6.0 2 105
Mg 1 3.2 3 58 2 -116
Mg 3 3.1 4 90 2 30
Mg 2 3.1 4 30 1 180
Mg 3 3.1 1 16 4 94
Mg 1 3.1 4 61 6 -108
Mg 7 3.0 5 45 1 16
Mg 8 3.0 1 61 6 55
Mg 3 3.1 4 36 7 -123
Mg 4 3.2 8 61 11 -81
Mg 6 3.1 4 60 7 -55
Mg 6 3.1 4 60 8 55
Sb 9 3.1 5 62 2 81
Mo 7 3.1 9 60 15 1 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb Mo | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb Mo 6.3 6.27 10.22 90 90 119 | Amm2
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg]
Mo (1b) [Mg][Mo]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Sb][Mg][Mg].[Mg].[Sb]
Sb (1b) [Sb]([Mg][Mo]1[Mg][Mg][Mg]1)[Mg][Mo]1[Mg][Mg][Mg]1.[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Sb]1[Mg][Mg][Mg]1.[Mg][Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mo]1[Mg][Mg]1.[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg]
Mg (2e) [Mg][Sb]([Mo]1([Mg])[Mg][Mg][Mg]1)[Mg][Mo@]12[Mg][Sb]2[Mg]1.[Mg]
Mg (4f) [Mg][Mg][Mg][Mg][Mo]1([Sb][Mg])([Mg][Mg][Mg][Mg])[Mg][Mg]1 | Mg14MoSb | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sb Mo 0 10 - o o 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 1 o o o 0 1 o - o 0 6 o o o 0 7 o o o 0 8 o o o 0 9 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 14 o - o 2 14 + o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 3 12 o o o 3 13 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 14 o o o 4 14 + o o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 14 o - o 6 10 - o o 6 10 o o o 6 12 - - o 6 12 o o o 6 15 o o o 6 8 o o o 6 8 o - o 7 13 - - o 7 13 o o o 7 14 o - + 7 11 - o o 7 11 o o o 7 15 o o + 7 9 o o o 7 9 o - o 8 15 o o o 8 10 - o o 8 10 o + o 8 14 o o o 8 12 - o o 8 12 o o o 9 15 o o + 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o + 10 12 o o o 10 12 o - o 10 15 + o o 11 13 o o o 11 13 o - o 11 15 + o + 12 14 + o o 13 14 + o + 14 15 o + o 14 15 o o o | 6.3 6.3 10.2
90 90 119
Mg
0.17 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.67 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.67 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.84 0.17 0.37
Mg
0.84 0.17 0.88
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Sb
0.16 0.83 0.12
Mo
0.17 0.33 0.12 | 2.059 | -0.073242 | 0.058021 | 0.058751 | 0.058751 | 0.058605 | 0.058459 | 0.058386 | 0.058313 | 0.058167 | 0.058021 |
mb-mp-gap-000022 | data_HfMg14Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35
_cell_length_b 6.35
_cell_length_c 10.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Cr
_chemical_formula_sum 'Hf1 Mg14 Cr1'
_cell_volume 354.1
_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
Hf Hf0 1 0.17 0.33 0.62 1.0
Mg Mg1 1 0.17 0.83 0.12 1.0
Mg Mg2 1 0.17 0.84 0.62 1.0
Mg Mg3 1 0.67 0.33 0.12 1.0
Mg Mg4 1 0.66 0.33 0.62 1.0
Mg Mg5 1 0.67 0.83 0.12 1.0
Mg Mg6 1 0.66 0.84 0.62 1.0
Mg Mg7 1 0.33 0.17 0.37 1.0
Mg Mg8 1 0.33 0.17 0.88 1.0
Mg Mg9 1 0.33 0.66 0.37 1.0
Mg Mg10 1 0.33 0.66 0.88 1.0
Mg Mg11 1 0.84 0.17 0.37 1.0
Mg Mg12 1 0.84 0.17 0.88 1.0
Mg Mg13 1 0.83 0.67 0.38 1.0
Mg Mg14 1 0.83 0.67 0.87 1.0
Cr Cr15 1 0.17 0.33 0.12 1.0
| data_HfMg14Cr
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.35
_cell_length_b 6.35
_cell_length_c 10.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural HfMg14Cr
_chemical_formula_sum 'Hf1 Mg14 Cr1'
_cell_volume 354.1
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
Hf Hf0 1 0.0 0.0 0.5 1.0
Mg Mg1 6 0.16 0.33 0.25 1.0
Mg Mg2 3 0.0 0.5 0.0 1.0
Mg Mg3 3 0.01 0.5 0.5 1.0
Mg Mg4 2 0.67 0.33 0.25 1.0
Cr Cr5 1 0.0 0.0 0.0 1.0
| Hf
Mg 1 6.0
Mg 1 3.2 2 58
Mg 2 5.5 1 63 3 145
Mg 1 3.2 4 58 3 -116
Mg 2 3.2 4 30 3 90
Mg 3 3.1 1 61 5 0
Mg 1 3.1 4 17 5 -92
Mg 1 3.1 5 60 7 -109
Mg 8 3.1 1 60 2 18
Mg 9 3.1 1 60 3 1
Mg 4 3.1 5 36 8 -123
Mg 5 3.1 9 62 12 -80
Mg 7 3.1 5 59 4 -20
Mg 7 3.1 5 59 13 -1
Cr 8 3.1 10 60 2 0 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr 6.35 6.35 10.15 90 90 120 | P-6m2
Cr (1a) [Mg][Mg][Mg][Cr]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg][Mg]
Hf (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Hf]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cr]1.[Mg]1[Mg][Mg][Cr]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Hf][Mg].[Mg][Hf][Mg]
Mg (6n) [Mg][Cr]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Hf] | CrHfMg14 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr 0 11 - o o 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 9 o o o 0 10 o o o 0 2 o o o 0 2 o - o 0 7 o o o 0 8 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 7 o + o 2 8 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 3 8 o o - 3 7 o o o 3 14 o o - 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 10 15 o o + 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.3 6.3 10.2
90 90 120
Hf
0.17 0.33 0.62
Mg
0.17 0.83 0.12
Mg
0.17 0.84 0.62
Mg
0.67 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.84 0.17 0.37
Mg
0.84 0.17 0.88
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Cr
0.17 0.33 0.12 | 1.641 | -0.070591 | -0.182815 | 0.058951 | 0.058951 | 0.010598 | -0.037755 | -0.061932 | -0.086109 | -0.134462 | -0.182815 |
mb-mp-gap-000023 | data_RbMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 10.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.04
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Bi
_chemical_formula_sum 'Rb1 Mg14 Bi1'
_cell_volume 407.86
_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
Rb Rb0 1 0.17 0.33 0.12 1.0
Mg Mg1 1 0.17 0.33 0.62 1.0
Mg Mg2 1 0.16 0.83 0.62 1.0
Mg Mg3 1 0.67 0.33 0.12 1.0
Mg Mg4 1 0.67 0.34 0.62 1.0
Mg Mg5 1 0.67 0.84 0.12 1.0
Mg Mg6 1 0.67 0.83 0.62 1.0
Mg Mg7 1 0.34 0.16 0.39 1.0
Mg Mg8 1 0.34 0.16 0.86 1.0
Mg Mg9 1 0.34 0.68 0.39 1.0
Mg Mg10 1 0.34 0.68 0.86 1.0
Mg Mg11 1 0.82 0.16 0.39 1.0
Mg Mg12 1 0.82 0.16 0.86 1.0
Mg Mg13 1 0.83 0.66 0.38 1.0
Mg Mg14 1 0.83 0.66 0.87 1.0
Bi Bi15 1 0.18 0.84 0.12 1.0
| data_RbMg14Bi
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.68
_cell_length_b 6.64
_cell_length_c 11.49
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural RbMg14Bi
_chemical_formula_sum 'Rb2 Mg28 Bi2'
_cell_volume 815.71
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Rb Rb0 2 0.5 0.0 0.17 1.0
Mg Mg1 8 0.23 0.24 0.58 1.0
Mg Mg2 4 0.0 0.25 0.92 1.0
Mg Mg3 4 0.23 0.0 0.34 1.0
Mg Mg4 4 0.25 0.0 0.84 1.0
Mg Mg5 4 0.5 0.24 0.42 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Bi Bi8 2 0.5 0.0 0.66 1.0
| Rb
Mg 1 5.3
Mg 2 3.3 1 90
Mg 1 3.3 2 90 3 121
Mg 2 3.3 4 58 3 -116
Mg 1 3.3 4 61 3 62
Mg 5 3.3 2 60 3 0
Mg 5 3.1 2 59 4 -21
Mg 5 3.1 2 59 7 112
Mg 7 3.1 3 58 2 70
Mg 7 3.1 3 58 2 -70
Mg 5 3.1 8 61 4 -37
Mg 5 3.1 9 61 12 -79
Mg 7 3.3 5 60 8 -56
Mg 7 3.3 5 60 9 56
Bi 6 3.3 1 61 10 -71 | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 6.64 6.64 10.68 90 90 120 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Bi (1b) [Bi]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg][Rb].[Mg][Rb].[Mg].[Mg]
Rb (1b) [Mg][Mg][Rb].[Mg][Bi].[Mg][Bi].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Mg].[Bi]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Rb].[Mg].[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]
Mg (2e) [Rb][Bi]1[Mg][Mg]1.[Mg][Bi]([Rb])[Mg].[Mg][Mg].[Mg][Mg].[Mg]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Bi]([Rb])[Mg].[Mg][Mg][Mg].[Mg] | BiMg14Rb | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 15 o o o 0 15 o - o 0 8 o o - 0 7 o o o 0 10 o o - 0 9 o o o 1 11 - o o 1 12 - o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 4 - o o 1 4 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o - o 3 15 + o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 15 o o o 5 15 + o o 5 9 o o o 5 12 o + - 5 11 o + o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 15 o - o 7 11 - o o 7 11 o o o 7 13 - - o 7 13 o o o 7 9 o o o 7 9 o - o 8 15 o - + 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o + 11 13 o o o 11 13 o - o 12 14 o o o 12 14 o - o 13 15 + o o 14 15 + o + | 6.6 6.6 10.7
90 90 120
Rb
0.17 0.33 0.12
Mg
0.17 0.33 0.62
Mg
0.16 0.83 0.62
Mg
0.67 0.33 0.12
Mg
0.67 0.34 0.62
Mg
0.67 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.16 0.39
Mg
0.34 0.16 0.86
Mg
0.34 0.68 0.39
Mg
0.34 0.68 0.86
Mg
0.82 0.16 0.39
Mg
0.82 0.16 0.86
Mg
0.83 0.66 0.38
Mg
0.83 0.66 0.87
Bi
0.18 0.84 0.12 | 2.112 | -0.062518 | 0.088558 | 0.059559 | 0.059559 | 0.065359 | 0.071159 | 0.074059 | 0.076958 | 0.082758 | 0.088558 |
mb-mp-gap-000024 | data_LaMg14Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56
_cell_length_b 6.56
_cell_length_c 10.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Cr
_chemical_formula_sum 'La1 Mg14 Cr1'
_cell_volume 384.0
_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
La La0 1 0.17 0.33 0.12 1.0
Mg Mg1 1 0.18 0.84 0.12 1.0
Mg Mg2 1 0.17 0.83 0.62 1.0
Mg Mg3 1 0.66 0.32 0.12 1.0
Mg Mg4 1 0.67 0.33 0.62 1.0
Mg Mg5 1 0.66 0.84 0.12 1.0
Mg Mg6 1 0.67 0.83 0.62 1.0
Mg Mg7 1 0.33 0.17 0.39 1.0
Mg Mg8 1 0.33 0.17 0.86 1.0
Mg Mg9 1 0.33 0.67 0.39 1.0
Mg Mg10 1 0.33 0.67 0.86 1.0
Mg Mg11 1 0.83 0.17 0.39 1.0
Mg Mg12 1 0.83 0.17 0.86 1.0
Mg Mg13 1 0.83 0.67 0.37 1.0
Mg Mg14 1 0.83 0.67 0.88 1.0
Cr Cr15 1 0.17 0.33 0.62 1.0
| data_LaMg14Cr
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.56
_cell_length_b 6.56
_cell_length_c 10.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural LaMg14Cr
_chemical_formula_sum 'La1 Mg14 Cr1'
_cell_volume 384.0
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
La La0 1 0.0 0.0 0.0 1.0
Mg Mg1 6 0.17 0.33 0.26 1.0
Mg Mg2 3 0.01 0.51 0.0 1.0
Mg Mg3 3 0.5 0.0 0.5 1.0
Mg Mg4 2 0.67 0.33 0.24 1.0
Cr Cr5 1 0.0 0.0 0.5 1.0
| La
Mg 1 3.3
Mg 2 5.2 1 90
Mg 1 3.3 2 120 3 -91
Mg 4 5.2 3 48 1 -141
Mg 2 3.2 1 61 4 0
Mg 5 3.3 3 30 6 72
Mg 5 3.1 4 37 1 30
Mg 5 3.1 7 90 8 -105
Mg 3 3.1 7 58 2 21
Mg 3 3.1 7 58 9 36
Mg 5 3.1 4 37 8 121
Mg 5 3.1 9 63 12 -79
Mg 6 3.2 4 58 7 21
Mg 7 3.2 5 60 13 -1
Cr 8 3.1 9 37 10 -30 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr 6.56 6.56 10.32 90 90 120 | P-6m2
La (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][La]1[Mg][Mg][Mg][Mg]1.[Mg]
Cr (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Cr]
Mg (2i) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][La][Mg].[Mg][La][Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cr]1.[Cr]
Mg (6n) [Cr]1[Mg][La][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg] | CrLaMg14 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Cr 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 10 o o - 0 9 o o o 0 1 o o o 0 1 o - o 0 8 o o - 0 7 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 15 o + o 2 15 o o o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 15 o o o 4 15 + o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 15 o o o 6 15 + + o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o o 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o o | 6.6 6.6 10.3
90 90 120
La
0.17 0.33 0.12
Mg
0.18 0.84 0.12
Mg
0.17 0.83 0.62
Mg
0.66 0.32 0.12
Mg
0.67 0.33 0.62
Mg
0.66 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.33 0.17 0.39
Mg
0.33 0.17 0.86
Mg
0.33 0.67 0.39
Mg
0.33 0.67 0.86
Mg
0.83 0.17 0.39
Mg
0.83 0.17 0.86
Mg
0.83 0.67 0.37
Mg
0.83 0.67 0.88
Cr
0.17 0.33 0.62 | 1.586 | -0.075163 | -0.214504 | 0.058607 | 0.058607 | 0.003985 | -0.050638 | -0.077949 | -0.10526 | -0.159882 | -0.214504 |
mb-mp-gap-000025 | data_KMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61
_cell_length_b 6.51
_cell_length_c 10.64
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.49
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg14Bi
_chemical_formula_sum 'K1 Mg14 Bi1'
_cell_volume 398.64
_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
K K0 1 0.17 0.33 0.12 1.0
Mg Mg1 1 0.17 0.33 0.62 1.0
Mg Mg2 1 0.16 0.83 0.62 1.0
Mg Mg3 1 0.67 0.33 0.12 1.0
Mg Mg4 1 0.67 0.34 0.62 1.0
Mg Mg5 1 0.67 0.84 0.12 1.0
Mg Mg6 1 0.67 0.83 0.62 1.0
Mg Mg7 1 0.34 0.17 0.39 1.0
Mg Mg8 1 0.34 0.17 0.86 1.0
Mg Mg9 1 0.34 0.67 0.39 1.0
Mg Mg10 1 0.34 0.67 0.86 1.0
Mg Mg11 1 0.82 0.16 0.39 1.0
Mg Mg12 1 0.82 0.16 0.86 1.0
Mg Mg13 1 0.83 0.66 0.38 1.0
Mg Mg14 1 0.83 0.66 0.87 1.0
Bi Bi15 1 0.18 0.84 0.12 1.0
| data_KMg14Bi
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.64
_cell_length_b 6.51
_cell_length_c 11.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural KMg14Bi
_chemical_formula_sum 'K2 Mg28 Bi2'
_cell_volume 797.28
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
K K0 2 0.5 0.0 0.17 1.0
Mg Mg1 8 0.23 0.25 0.58 1.0
Mg Mg2 4 0.0 0.25 0.92 1.0
Mg Mg3 4 0.24 0.0 0.34 1.0
Mg Mg4 4 0.25 0.0 0.84 1.0
Mg Mg5 4 0.5 0.25 0.42 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Bi Bi8 2 0.5 0.0 0.66 1.0
| K
Mg 1 5.3
Mg 2 3.3 1 90
Mg 1 3.3 2 90 3 120
Mg 2 3.3 4 58 3 -115
Mg 4 3.3 1 60 5 -90
Mg 5 3.2 2 61 3 0
Mg 5 3.1 2 59 4 -20
Mg 5 3.1 2 59 7 111
Mg 7 3.1 3 58 2 70
Mg 7 3.1 3 58 2 -70
Mg 5 3.1 8 62 4 -36
Mg 5 3.1 9 62 12 -80
Mg 7 3.2 5 60 8 -56
Mg 7 3.2 5 60 9 56
Bi 6 3.2 1 60 10 -72 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 6.61 6.51 10.64 90 90 119 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Bi (1b) [K][Bi]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg][K].[Mg].[Mg].[Mg]
K (1b) [Mg][Bi][K].[Mg][Mg].[Mg][Bi].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Mg].[Bi]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][K].[Mg].[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg].[Mg]
Mg (2e) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[K][Bi]1[Mg][Mg]1.[K][Bi].[Mg]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Bi][K] | BiKMg14 | K Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Bi 0 12 - o - 0 11 - o o 0 3 - o o 0 3 o o o 0 5 - - o 0 5 o o o 0 15 o o o 0 15 o - o 0 8 o o - 0 7 o o o 0 10 o o - 0 9 o o o 1 11 - o o 1 12 - o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 4 - o o 1 4 o o o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o - o 3 15 + o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 9 o o o 5 12 o + - 5 11 o + o 5 15 o o o 5 15 + o o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 15 o - o 7 11 - o o 7 11 o o o 7 13 - - o 7 13 o o o 7 9 o o o 7 9 o - o 8 15 o - + 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 11 - o o 9 11 o + o 9 15 o o o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 10 15 o o + 11 13 o o o 11 13 o - o 12 14 o o o 12 14 o - o 13 15 + o o 14 15 + o + | 6.6 6.5 10.6
90 90 119
K
0.17 0.33 0.12
Mg
0.17 0.33 0.62
Mg
0.16 0.83 0.62
Mg
0.67 0.33 0.12
Mg
0.67 0.34 0.62
Mg
0.67 0.84 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.17 0.39
Mg
0.34 0.17 0.86
Mg
0.34 0.67 0.39
Mg
0.34 0.67 0.86
Mg
0.82 0.16 0.39
Mg
0.82 0.16 0.86
Mg
0.83 0.66 0.38
Mg
0.83 0.66 0.87
Bi
0.18 0.84 0.12 | 2.107 | -0.064882 | 0.085677 | 0.059381 | 0.059381 | 0.06464 | 0.0699 | 0.072529 | 0.075159 | 0.080418 | 0.085677 |
mb-mp-gap-000026 | data_KSrMg14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73
_cell_length_b 6.65
_cell_length_c 10.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.66
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSrMg14
_chemical_formula_sum 'K1 Sr1 Mg14'
_cell_volume 420.41
_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
K K0 1 0.17 0.33 0.12 1.0
Sr Sr1 1 0.17 0.84 0.12 1.0
Mg Mg2 1 0.17 0.33 0.62 1.0
Mg Mg3 1 0.17 0.83 0.62 1.0
Mg Mg4 1 0.66 0.33 0.12 1.0
Mg Mg5 1 0.67 0.33 0.62 1.0
Mg Mg6 1 0.66 0.83 0.12 1.0
Mg Mg7 1 0.67 0.83 0.62 1.0
Mg Mg8 1 0.34 0.17 0.39 1.0
Mg Mg9 1 0.34 0.17 0.86 1.0
Mg Mg10 1 0.34 0.67 0.39 1.0
Mg Mg11 1 0.34 0.67 0.86 1.0
Mg Mg12 1 0.82 0.16 0.38 1.0
Mg Mg13 1 0.82 0.16 0.87 1.0
Mg Mg14 1 0.82 0.66 0.38 1.0
Mg Mg15 1 0.82 0.66 0.87 1.0
| data_KSrMg14
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.81
_cell_length_b 6.65
_cell_length_c 11.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural KSrMg14
_chemical_formula_sum 'K2 Sr2 Mg28'
_cell_volume 840.82
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
K K0 2 0.5 0.0 0.17 1.0
Sr Sr1 2 0.5 0.0 0.66 1.0
Mg Mg2 8 0.23 0.25 0.58 1.0
Mg Mg3 4 0.0 0.25 0.42 1.0
Mg Mg4 4 0.24 0.0 0.34 1.0
Mg Mg5 4 0.24 0.0 0.84 1.0
Mg Mg6 4 0.5 0.25 0.92 1.0
Mg Mg7 2 0.0 0.0 0.17 1.0
Mg Mg8 2 0.0 0.0 0.67 1.0
| K
Sr 1 3.3
Mg 1 5.4 2 90
Mg 3 3.3 2 58 1 -180
Mg 1 3.3 2 120 3 -90
Mg 3 3.4 5 58 4 -116
Mg 5 3.3 1 60 2 0
Mg 6 3.3 4 30 3 180
Mg 6 3.1 3 58 5 -21
Mg 6 3.1 3 58 8 111
Mg 8 3.1 4 58 3 70
Mg 8 3.1 4 58 3 -70
Mg 6 3.2 9 62 5 -36
Mg 6 3.2 10 62 13 -82
Mg 8 3.2 6 59 9 -56
Mg 8 3.2 6 59 10 56 | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 6.73 6.65 10.81 90 90 119 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Sr (1b) [Mg][K].[Mg][K].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Sr]
K (1b) [Mg][Sr][Mg][K].[Mg][Sr][Mg].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Sr][Mg].[Mg]
Mg (2c) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][K].[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg].[Mg].[Mg]
Mg (2e) [K][Sr][Mg][K].[Mg][Mg][Mg].[Mg][Mg][Mg].[Mg][Sr][Mg]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[K][Mg][Sr].[Mg].[Mg] | KMg14Sr | K Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 13 - o - 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 1 o o o 0 1 o - o 0 9 o o - 0 8 o o o 0 11 o o - 0 10 o o o 1 15 - o - 1 14 - o o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o + o 1 11 o o - 1 10 o o o 1 9 o + - 1 8 o + o 2 12 - o o 2 13 - o o 2 5 - o o 2 5 o o o 2 7 - - o 2 7 o o o 2 3 o o o 2 3 o - o 2 8 o o o 2 9 o o o 2 10 o o o 2 11 o o o 3 14 - o o 3 15 - o o 3 5 - o o 3 5 o + o 3 7 - o o 3 7 o o o 3 10 o o o 3 11 o o o 3 8 o + o 3 9 o + o 4 9 o o - 4 8 o o o 4 15 o o - 4 14 o o o 4 6 o o o 4 6 o - o 4 13 o o - 4 12 o o o 5 8 o o o 5 9 o o o 5 14 o o o 5 15 o o o 5 7 o o o 5 7 o - o 5 12 o o o 5 13 o o o 6 11 o o - 6 10 o o o 6 13 o + - 6 12 o + o 6 15 o o - 6 14 o o o 7 10 o o o 7 11 o o o 7 12 o + o 7 13 o + o 7 14 o o o 7 15 o o o 8 12 - o o 8 12 o o o 8 14 - - o 8 14 o o o 8 10 o o o 8 10 o - o 9 13 - o o 9 13 o o o 9 15 - - o 9 15 o o o 9 11 o o o 9 11 o - o 10 14 - o o 10 14 o o o 10 12 - o o 10 12 o + o 11 15 - o o 11 15 o o o 11 13 - o o 11 13 o + o 12 14 o o o 12 14 o - o 13 15 o o o 13 15 o - o | 6.7 6.7 10.8
90 90 119
K
0.17 0.33 0.12
Sr
0.17 0.84 0.12
Mg
0.17 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.66 0.33 0.12
Mg
0.67 0.33 0.62
Mg
0.66 0.83 0.12
Mg
0.67 0.83 0.62
Mg
0.34 0.17 0.39
Mg
0.34 0.17 0.86
Mg
0.34 0.67 0.39
Mg
0.34 0.67 0.86
Mg
0.82 0.16 0.38
Mg
0.82 0.16 0.87
Mg
0.82 0.66 0.38
Mg
0.82 0.66 0.87 | 1.824 | -0.058543 | -0.077377 | 0.059859 | 0.059859 | 0.032412 | 0.004964 | -0.008759 | -0.022483 | -0.04993 | -0.077377 |
mb-mp-gap-000027 | data_LaMg14Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49
_cell_length_b 6.49
_cell_length_c 10.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Co
_chemical_formula_sum 'La1 Mg14 Co1'
_cell_volume 371.04
_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
La La0 1 0.17 0.33 0.62 1.0
Mg Mg1 1 0.16 0.83 0.12 1.0
Mg Mg2 1 0.18 0.84 0.62 1.0
Mg Mg3 1 0.67 0.34 0.12 1.0
Mg Mg4 1 0.66 0.32 0.62 1.0
Mg Mg5 1 0.67 0.83 0.12 1.0
Mg Mg6 1 0.66 0.84 0.62 1.0
Mg Mg7 1 0.33 0.17 0.36 1.0
Mg Mg8 1 0.33 0.17 0.89 1.0
Mg Mg9 1 0.33 0.66 0.36 1.0
Mg Mg10 1 0.33 0.66 0.89 1.0
Mg Mg11 1 0.84 0.17 0.36 1.0
Mg Mg12 1 0.84 0.17 0.89 1.0
Mg Mg13 1 0.83 0.67 0.38 1.0
Mg Mg14 1 0.83 0.67 0.87 1.0
Co Co15 1 0.17 0.33 0.12 1.0
| data_LaMg14Co
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.49
_cell_length_b 6.49
_cell_length_c 10.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural LaMg14Co
_chemical_formula_sum 'La1 Mg14 Co1'
_cell_volume 371.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
La La0 1 0.0 0.0 0.5 1.0
Mg Mg1 6 0.16 0.33 0.23 1.0
Mg Mg2 3 0.01 0.51 0.5 1.0
Mg Mg3 3 0.5 0.01 0.0 1.0
Mg Mg4 2 0.67 0.33 0.26 1.0
Co Co5 1 0.0 0.0 0.0 1.0
| La
Mg 1 6.0
Mg 1 3.2 2 58
Mg 2 5.6 1 62 3 143
Mg 1 3.2 4 58 3 -116
Mg 4 3.2 2 31 3 -89
Mg 3 3.1 1 61 5 0
Mg 4 3.0 1 18 5 97
Mg 1 3.3 5 61 7 -108
Mg 2 3.0 6 57 8 35
Mg 9 3.2 1 61 3 1
Mg 4 3.0 5 39 8 -123
Mg 5 3.3 9 60 12 -81
Mg 7 3.1 5 58 6 -21
Mg 7 3.1 5 58 13 1
Co 8 3.0 10 58 2 1 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co 6.49 6.49 10.19 90 90 120 | P-6m2
Co (1a) [Mg]1[Mg][Co]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg][Mg]3.[Mg].[Mg].[Mg]
La (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][La]231([Mg][Mg]3)[Mg][Mg]2
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Co]1.[Mg]1[Mg][Mg][Co]1.[Mg]1[Mg][Mg]1.[Mg].[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][La][Mg].[Mg][La][Mg]
Mg (6n) [Mg][Mg][Mg][Co]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[La] | CoLaMg14 | La Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co 0 11 - o o 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 9 o o o 0 10 o o o 0 2 o o o 0 2 o - o 0 7 o o o 0 8 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 8 o + - 1 15 o + o 1 15 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 7 o + o 2 8 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 3 8 o o - 3 15 o o o 3 15 + o o 3 7 o o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 10 15 o o + 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.5 6.5 10.2
90 90 120
La
0.17 0.33 0.62
Mg
0.16 0.83 0.12
Mg
0.18 0.84 0.62
Mg
0.67 0.34 0.12
Mg
0.66 0.32 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.36
Mg
0.33 0.17 0.89
Mg
0.33 0.66 0.36
Mg
0.33 0.66 0.89
Mg
0.84 0.17 0.36
Mg
0.84 0.17 0.89
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Co
0.17 0.33 0.12 | 1.585 | -0.068805 | -0.21508 | 0.059086 | 0.059086 | 0.004253 | -0.050581 | -0.077997 | -0.105414 | -0.160247 | -0.21508 |
mb-mp-gap-000028 | data_Mg14TiMn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 10.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiMn
_chemical_formula_sum 'Mg14 Ti1 Mn1'
_cell_volume 347.65
_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
Mg Mg0 1 0.17 0.83 0.12 1.0
Mg Mg1 1 0.17 0.84 0.62 1.0
Mg Mg2 1 0.67 0.33 0.12 1.0
Mg Mg3 1 0.66 0.33 0.62 1.0
Mg Mg4 1 0.67 0.83 0.12 1.0
Mg Mg5 1 0.66 0.84 0.62 1.0
Mg Mg6 1 0.33 0.17 0.37 1.0
Mg Mg7 1 0.33 0.17 0.88 1.0
Mg Mg8 1 0.33 0.66 0.37 1.0
Mg Mg9 1 0.33 0.66 0.88 1.0
Mg Mg10 1 0.84 0.17 0.37 1.0
Mg Mg11 1 0.84 0.17 0.88 1.0
Mg Mg12 1 0.83 0.67 0.38 1.0
Mg Mg13 1 0.83 0.67 0.87 1.0
Ti Ti14 1 0.17 0.33 0.62 1.0
Mn Mn15 1 0.17 0.33 0.12 1.0
| data_Mg14TiMn
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.32
_cell_length_b 6.32
_cell_length_c 10.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Mg14TiMn
_chemical_formula_sum 'Mg14 Ti1 Mn1'
_cell_volume 347.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
Mg Mg0 6 0.16 0.84 0.25 1.0
Mg Mg1 3 0.0 0.5 0.0 1.0
Mg Mg2 3 0.0 0.5 0.5 1.0
Mg Mg3 2 0.67 0.33 0.25 1.0
Ti Ti4 1 0.0 0.0 0.5 1.0
Mn Mn5 1 0.0 0.0 0.0 1.0
| Mg
Mg 1 5.0
Mg 1 5.5 2 90
Mg 3 5.0 2 47 1 -180
Mg 1 3.2 3 30 2 90
Mg 2 3.1 4 30 5 -73
Mg 3 3.1 4 36 5 -88
Mg 4 3.1 6 89 7 -108
Mg 7 3.1 1 29 5 90
Mg 8 3.1 2 30 6 90
Mg 3 3.1 4 36 7 -123
Mg 4 3.1 8 63 11 -80
Mg 6 3.1 4 59 5 -20
Mg 6 3.1 4 59 12 -1
Ti 7 3.1 8 35 9 -30
Mn 7 3.1 9 60 1 0 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Mn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Mn 6.32 6.32 10.05 90 90 120 | P-6m2
Mn (1a) [Mg][Mn]123([Mg][Mg][Mg]1)([Mg][Mg]3)[Mg][Mg]2.[Mg][Mg].[Mg].[Mg]
Ti (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Ti]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg]
Mg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mn]1.[Mg]1[Mg][Mg][Mn]1.[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti][Mg][Mg][Mg][Mg][Ti][Mg].[Mg]
Mg (6n) [Ti][Mg][Mn]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg] | Mg14MnTi | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Mn 0 13 - o - 0 12 - o o 0 2 - o o 0 2 o + o 0 7 o + - 0 15 o + o 0 15 o o o 0 6 o + o 0 4 - o o 0 4 o o o 0 9 o o - 0 8 o o o 1 12 - o o 1 13 - o o 1 3 - o o 1 3 o + o 1 6 o + o 1 14 o + o 1 14 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 8 o o o 1 9 o o o 2 7 o o - 2 6 o o o 2 13 o o - 2 15 o o o 2 15 + o o 2 12 o o o 2 4 o o o 2 4 o - o 2 11 o o - 2 10 o o o 3 6 o o o 3 7 o o o 3 12 o o o 3 14 o o o 3 14 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 10 o o o 3 11 o o o 4 9 o o - 4 15 o o o 4 15 + + o 4 8 o o o 4 13 o o - 4 12 o o o 4 11 o + - 4 10 o + o 5 8 o o o 5 14 o o o 5 14 + + o 5 9 o o o 5 12 o o o 5 13 o o o 5 10 o + o 5 11 o + o 6 12 - - o 6 12 o o o 6 15 o o o 6 14 o o o 6 8 o o o 6 8 o - o 6 10 - o o 6 10 o o o 7 13 - - o 7 13 o o o 7 14 o o o 7 15 o o + 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 10 - o o 8 10 o + o 8 12 - o o 8 12 o o o 8 15 o o o 8 14 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 14 o o o 9 15 o o + 10 12 o o o 10 12 o - o 10 15 + o o 10 14 + o o 11 13 o o o 11 13 o - o 11 14 + o o 11 15 + o + | 6.3 6.3 10.1
90 90 120
Mg
0.17 0.83 0.12
Mg
0.17 0.84 0.62
Mg
0.67 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.37
Mg
0.33 0.17 0.88
Mg
0.33 0.66 0.37
Mg
0.33 0.66 0.88
Mg
0.84 0.17 0.37
Mg
0.84 0.17 0.88
Mg
0.83 0.67 0.38
Mg
0.83 0.67 0.87
Ti
0.17 0.33 0.62
Mn
0.17 0.33 0.12 | 1.584 | -0.073625 | -0.215656 | 0.058723 | 0.058723 | 0.003847 | -0.051029 | -0.078467 | -0.105905 | -0.160781 | -0.215656 |
mb-mp-gap-000029 | data_RbMg14Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54
_cell_length_b 6.67
_cell_length_c 10.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMg14Sn
_chemical_formula_sum 'Rb1 Mg14 Sn1'
_cell_volume 399.78
_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
Rb Rb0 1 0.17 0.83 0.12 1.0
Mg Mg1 1 0.16 0.33 0.62 1.0
Mg Mg2 1 0.17 0.83 0.62 1.0
Mg Mg3 1 0.67 0.34 0.12 1.0
Mg Mg4 1 0.67 0.33 0.62 1.0
Mg Mg5 1 0.67 0.83 0.12 1.0
Mg Mg6 1 0.67 0.84 0.62 1.0
Mg Mg7 1 0.34 0.18 0.39 1.0
Mg Mg8 1 0.34 0.18 0.86 1.0
Mg Mg9 1 0.34 0.66 0.39 1.0
Mg Mg10 1 0.34 0.66 0.86 1.0
Mg Mg11 1 0.83 0.17 0.37 1.0
Mg Mg12 1 0.83 0.17 0.88 1.0
Mg Mg13 1 0.82 0.66 0.39 1.0
Mg Mg14 1 0.82 0.66 0.86 1.0
Sn Sn15 1 0.18 0.34 0.12 1.0
| data_RbMg14Sn
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.65
_cell_length_b 6.67
_cell_length_c 11.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural RbMg14Sn
_chemical_formula_sum 'Rb2 Mg28 Sn2'
_cell_volume 799.57
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Rb Rb0 2 0.5 0.0 0.67 1.0
Mg Mg1 8 0.24 0.24 0.08 1.0
Mg Mg2 4 0.0 0.25 0.42 1.0
Mg Mg3 4 0.23 0.0 0.84 1.0
Mg Mg4 4 0.25 0.0 0.33 1.0
Mg Mg5 4 0.5 0.24 0.92 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Sn Sn8 2 0.5 0.0 0.16 1.0
| Rb
Mg 1 6.3
Mg 2 3.3 1 58
Mg 1 5.7 2 63 3 146
Mg 2 3.3 4 59 3 -117
Mg 4 3.3 1 29 2 -107
Mg 3 3.3 2 60 5 0
Mg 2 3.1 5 58 4 20
Mg 2 3.1 5 58 7 -109
Mg 2 3.1 7 58 3 71
Mg 2 3.1 7 58 3 -71
Mg 4 3.3 8 60 5 36
Mg 9 3.3 5 61 12 83
Mg 7 3.1 5 57 8 -56
Mg 7 3.1 5 57 9 56
Sn 6 3.2 4 59 1 0 | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn 6.54 6.67 10.65 90 90 120 | Amm2
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]
Sn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Sn]1[Mg][Mg]1.[Mg][Rb].[Mg].[Rb]
Rb (1b) [Mg][Mg][Rb].[Mg][Sn].[Mg][Sn].[Mg].[Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg].[Mg].[Mg].[Sn]
Mg (2c) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg][Mg]1.[Rb]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg]
Mg (2e) [Sn]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Rb][Sn].[Rb]
Mg (4f) [Mg]1[Mg][Mg][Mg][Mg]1.[Mg][Mg][Sn][Rb].[Mg][Mg][Mg].[Mg] | Mg14RbSn | Rb Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Sn 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 8 o + - 0 15 o + o 0 15 o o o 0 7 o + o 0 10 o o - 0 9 o o o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 7 o + o 2 8 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 3 8 o o - 3 7 o o o 3 14 o o - 3 15 o o o 3 15 + o o 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o + - 5 11 o + o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 11 o + o 6 12 o + o 6 13 o o o 6 14 o o o 7 11 - o o 7 11 o o o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 12 - o o 8 12 o o o 8 15 o o + 8 10 o o o 8 10 o - o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 10 15 o o + 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.5 6.7 10.6
90 90 120
Rb
0.17 0.83 0.12
Mg
0.16 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.67 0.34 0.12
Mg
0.67 0.33 0.62
Mg
0.67 0.83 0.12
Mg
0.67 0.84 0.62
Mg
0.34 0.18 0.39
Mg
0.34 0.18 0.86
Mg
0.34 0.66 0.39
Mg
0.34 0.66 0.86
Mg
0.83 0.17 0.37
Mg
0.83 0.17 0.88
Mg
0.82 0.66 0.39
Mg
0.82 0.66 0.86
Sn
0.18 0.34 0.12 | 2.161 | -0.065926 | 0.11679 | 0.059303 | 0.059303 | 0.0708 | 0.082297 | 0.088046 | 0.093795 | 0.105292 | 0.11679 |
mb-mp-gap-000031 | data_SrMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45
_cell_length_b 6.45
_cell_length_c 10.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMg14Ni
_chemical_formula_sum 'Sr1 Mg14 Ni1'
_cell_volume 372.25
_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
Sr Sr0 1 0.17 0.33 0.62 1.0
Mg Mg1 1 0.16 0.83 0.12 1.0
Mg Mg2 1 0.18 0.84 0.62 1.0
Mg Mg3 1 0.67 0.34 0.12 1.0
Mg Mg4 1 0.66 0.32 0.62 1.0
Mg Mg5 1 0.67 0.83 0.12 1.0
Mg Mg6 1 0.66 0.84 0.62 1.0
Mg Mg7 1 0.33 0.17 0.35 1.0
Mg Mg8 1 0.33 0.17 0.9 1.0
Mg Mg9 1 0.33 0.66 0.35 1.0
Mg Mg10 1 0.33 0.66 0.9 1.0
Mg Mg11 1 0.84 0.17 0.35 1.0
Mg Mg12 1 0.84 0.17 0.9 1.0
Mg Mg13 1 0.83 0.67 0.39 1.0
Mg Mg14 1 0.83 0.67 0.86 1.0
Ni Ni15 1 0.17 0.33 0.12 1.0
| data_SrMg14Ni
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 6.45
_cell_length_b 6.45
_cell_length_c 10.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural SrMg14Ni
_chemical_formula_sum 'Sr1 Mg14 Ni1'
_cell_volume 372.25
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
Sr Sr0 1 0.0 0.0 0.5 1.0
Mg Mg1 6 0.16 0.32 0.22 1.0
Mg Mg2 3 0.01 0.51 0.5 1.0
Mg Mg3 3 0.51 0.01 0.0 1.0
Mg Mg4 2 0.67 0.33 0.26 1.0
Ni Ni5 1 0.0 0.0 0.0 1.0
| Sr
Mg 1 6.1
Mg 1 3.2 2 58
Mg 2 5.6 1 63 3 143
Mg 1 3.2 4 58 3 -117
Mg 4 3.1 2 31 3 -89
Mg 3 3.1 1 61 5 0
Mg 4 3.0 1 18 5 99
Mg 1 3.4 5 62 7 -107
Mg 2 3.0 6 56 8 35
Mg 9 3.1 1 62 3 1
Mg 4 3.0 8 67 5 35
Mg 9 3.3 5 61 11 -124
Mg 7 3.1 5 58 6 -21
Mg 7 3.1 5 58 13 2
Ni 8 2.9 10 58 2 1 | Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni | Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni 6.45 6.45 10.34 90 90 120 | P-6m2
Ni (1a) [Mg]1[Mg][Ni]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg][Mg]3.[Mg].[Mg].[Mg]
Sr (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Sr]1[Mg][Mg]1.[Mg][Mg].[Mg][Mg]
Mg (2i) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg]
Mg (3j) [Mg]1[Mg][Mg][Ni]1.[Mg]1[Mg][Mg][Ni]1.[Mg][Mg][Mg][Mg].[Mg]
Mg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Sr][Mg].[Mg][Sr].[Mg]
Mg (6n) [Mg][Mg][Mg][Ni]1[Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg][Mg].[Sr] | Mg14NiSr | Sr Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni 0 11 - o o 0 12 - o o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o o o 0 9 o o o 0 10 o o o 0 2 o o o 0 2 o - o 0 7 o o o 0 8 o o o 1 14 - o - 1 13 - o o 1 3 - o o 1 3 o + o 1 15 o + o 1 15 o o o 1 5 - o o 1 5 o o o 1 10 o o - 1 9 o o o 1 8 o + - 1 7 o + o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 7 o + o 2 8 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 3 8 o o - 3 15 o o o 3 15 + o o 3 7 o o o 3 14 o o - 3 13 o o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 4 7 o o o 4 8 o o o 4 13 o o o 4 14 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 12 o + - 5 11 o + o 5 14 o o - 5 13 o o o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 9 o o o 7 9 o - o 7 11 - o o 7 11 o o o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 9 15 o o o 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 10 15 o o + 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.4 6.4 10.3
90 90 120
Sr
0.17 0.33 0.62
Mg
0.16 0.83 0.12
Mg
0.18 0.84 0.62
Mg
0.67 0.34 0.12
Mg
0.66 0.32 0.62
Mg
0.67 0.83 0.12
Mg
0.66 0.84 0.62
Mg
0.33 0.17 0.35
Mg
0.33 0.17 0.90
Mg
0.33 0.66 0.35
Mg
0.33 0.66 0.90
Mg
0.84 0.17 0.35
Mg
0.84 0.17 0.90
Mg
0.83 0.67 0.39
Mg
0.83 0.67 0.86
Ni
0.17 0.33 0.12 | 1.804 | -0.075557 | -0.0889 | 0.058577 | 0.058577 | 0.029082 | -0.000414 | -0.015162 | -0.029909 | -0.059405 | -0.0889 |
mb-mp-gap-000032 | data_HfMg14Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.09
_cell_length_c 10.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 118.64
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14Co
_chemical_formula_sum 'Hf1 Mg14 Co1'
_cell_volume 342.63
_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
Hf Hf0 1 0.14 0.82 0.12 1.0
Mg Mg1 1 0.16 0.33 0.62 1.0
Mg Mg2 1 0.17 0.83 0.62 1.0
Mg Mg3 1 0.64 0.33 0.12 1.0
Mg Mg4 1 0.66 0.33 0.62 1.0
Mg Mg5 1 0.64 0.81 0.12 1.0
Mg Mg6 1 0.66 0.83 0.62 1.0
Mg Mg7 1 0.34 0.17 0.36 1.0
Mg Mg8 1 0.34 0.17 0.89 1.0
Mg Mg9 1 0.34 0.67 0.36 1.0
Mg Mg10 1 0.34 0.67 0.89 1.0
Mg Mg11 1 0.86 0.18 0.35 1.0
Mg Mg12 1 0.86 0.18 0.9 1.0
Mg Mg13 1 0.84 0.67 0.38 1.0
Mg Mg14 1 0.84 0.67 0.87 1.0
Co Co15 1 0.17 0.34 0.12 1.0
| data_HfMg14Co
_symmetry_space_group_name_H-M Amm2
_cell_length_a 10.08
_cell_length_b 6.09
_cell_length_c 11.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural HfMg14Co
_chemical_formula_sum 'Hf2 Mg28 Co2'
_cell_volume 685.26
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Hf Hf0 2 0.5 0.0 0.68 1.0
Mg Mg1 8 0.26 0.25 0.08 1.0
Mg Mg2 4 0.0 0.25 0.42 1.0
Mg Mg3 4 0.24 0.0 0.83 1.0
Mg Mg4 4 0.28 0.0 0.32 1.0
Mg Mg5 4 0.5 0.24 0.93 1.0
Mg Mg6 2 0.0 0.0 0.17 1.0
Mg Mg7 2 0.0 0.0 0.67 1.0
Co Co8 2 0.5 0.0 0.16 1.0
| Hf
Mg 1 5.9
Mg 2 3.0 1 59
Mg 1 5.3 2 63 3 143
Mg 2 3.2 4 59 3 -115
Mg 4 2.9 1 32 5 -89
Mg 5 3.1 3 31 2 -180
Mg 4 3.0 2 17 5 90
Mg 2 3.2 5 60 7 -108
Mg 6 3.0 8 46 1 45
Mg 9 3.0 2 62 3 1
Mg 4 3.0 8 68 5 34
Mg 9 3.3 5 62 11 -121
Mg 12 3.1 7 27 5 -180
Mg 13 3.1 7 27 5 180
Co 8 3.0 10 60 6 -56 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co 6.36 6.09 10.08 90 90 118 | Amm2
Mg (1a) [Mg]1[Mg]=[Mg][Mg]=[Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]
Mg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg]
Co (1b) [Hf][Mg][Co]12([Mg])([Mg][Mg][Mg][Mg]1)[Mg][Mg][Mg]2.[Mg][Hf]
Hf (1b) [Mg]1[Mg][Co]([Mg]1)[Hf][Co]1[Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg]
Mg (2c) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Hf]([Mg][Mg])[Mg][Mg]
Mg (2c) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Co]1[Mg][Mg]1.[Mg]
Mg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Mg].[Mg][Mg][Mg].[Mg]
Mg (2e) [Mg]1[Mg][Co]2([Mg]1)[Mg][Hf]2.[Mg][Hf]([Co]1[Mg][Mg][Mg]1)[Mg]
Mg (4f) [Mg][Mg][Mg][Hf]([Co]12([Mg][Mg]2)[Mg][Mg]1)[Mg].[Mg][Mg][Mg] | CoHfMg14 | Hf Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Co 0 14 - o - 0 13 - o o 0 5 - o o 0 5 o o o 0 3 - o o 0 3 o + o 0 15 o + o 0 15 o o o 0 10 o o - 0 9 o o o 0 8 o + - 0 7 o + o 1 11 - o o 1 12 - o o 1 4 - o o 1 4 o o o 1 6 - - o 1 6 o o o 1 2 o o o 1 2 o - o 1 7 o o o 1 8 o o o 1 9 o o o 1 10 o o o 2 13 - o o 2 14 - o o 2 4 - o o 2 4 o + o 2 6 - o o 2 6 o o o 2 9 o o o 2 10 o o o 2 7 o + o 2 8 o + o 3 8 o o - 3 7 o o o 3 15 o o o 3 15 + o o 3 5 o o o 3 5 o - o 3 12 o o - 3 11 o o o 3 14 o o - 3 13 o o o 4 7 o o o 4 8 o o o 4 6 o o o 4 6 o - o 4 11 o o o 4 12 o o o 4 13 o o o 4 14 o o o 5 10 o o - 5 15 o o o 5 15 + + o 5 9 o o o 5 14 o o - 5 13 o o o 5 12 o + - 5 11 o + o 6 9 o o o 6 10 o o o 6 13 o o o 6 14 o o o 6 11 o + o 6 12 o + o 7 13 - - o 7 13 o o o 7 15 o o o 7 11 - o o 7 11 o o o 7 9 o o o 7 9 o - o 8 14 - - o 8 14 o o o 8 15 o o + 8 10 o o o 8 10 o - o 8 12 - o o 8 12 o o o 9 15 o o o 9 11 - o o 9 11 o + o 9 13 - o o 9 13 o o o 10 15 o o + 10 12 - o o 10 12 o + o 10 14 - o o 10 14 o o o 11 13 o o o 11 13 o - o 11 15 + o o 12 14 o o o 12 14 o - o 12 15 + o + | 6.4 6.1 10.1
90 90 118
Hf
0.14 0.82 0.12
Mg
0.16 0.33 0.62
Mg
0.17 0.83 0.62
Mg
0.64 0.33 0.12
Mg
0.66 0.33 0.62
Mg
0.64 0.81 0.12
Mg
0.66 0.83 0.62
Mg
0.34 0.17 0.36
Mg
0.34 0.17 0.89
Mg
0.34 0.67 0.36
Mg
0.34 0.67 0.89
Mg
0.86 0.18 0.35
Mg
0.86 0.18 0.90
Mg
0.84 0.67 0.38
Mg
0.84 0.67 0.87
Co
0.17 0.34 0.12 | 1.64 | -0.086681 | -0.183391 | 0.057739 | 0.057739 | 0.009513 | -0.038713 | -0.062826 | -0.086939 | -0.135165 | -0.183391 |
mb-mp-gap-000034 | data_NaYMg6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93
_cell_length_b 4.41
_cell_length_c 4.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYMg6O8
_chemical_formula_sum 'Na1 Y1 Mg6 O8'
_cell_volume 173.63
_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
Na Na0 1 0.5 0.0 0.0 1.0
Y Y1 1 0.0 0.0 0.0 1.0
Mg Mg2 1 0.0 0.5 0.5 1.0
Mg Mg3 1 0.5 0.5 0.5 1.0
Mg Mg4 1 0.27 0.0 0.5 1.0
Mg Mg5 1 0.73 0.0 0.5 1.0
Mg Mg6 1 0.27 0.5 0.0 1.0
Mg Mg7 1 0.73 0.5 0.0 1.0
O O8 1 0.25 0.0 0.0 1.0
O O9 1 0.75 0.0 0.0 1.0
O O10 1 0.25 0.5 0.5 1.0
O O11 1 0.75 0.5 0.5 1.0
O O12 1 0.0 0.0 0.5 1.0
O O13 1 0.5 0.0 0.5 1.0
O O14 1 0.0 0.5 0.0 1.0
O O15 1 0.5 0.5 0.0 1.0
| data_NaYMg6O8
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 8.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural NaYMg6O8
_chemical_formula_sum 'Na1 Y1 Mg6 O8'
_cell_volume 173.63
_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, 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'
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
Na Na0 1 0.0 0.0 0.5 1.0
Y Y1 1 0.0 0.0 0.0 1.0
Mg Mg2 4 0.0 0.5 0.27 1.0
Mg Mg3 1 0.5 0.5 0.0 1.0
Mg Mg4 1 0.5 0.5 0.5 1.0
O O5 2 0.0 0.0 0.25 1.0
O O6 2 0.0 0.5 0.0 1.0
O O7 2 0.0 0.5 0.5 1.0
O O8 2 0.5 0.5 0.25 1.0
| Na
Y 1 4.5
Mg 2 3.1 1 90
Mg 1 3.1 3 55 2 180
Mg 1 3.0 4 59 2 -38
Mg 1 3.0 4 59 5 -105
Mg 1 3.0 4 59 5 75
Mg 1 3.0 4 59 6 -75
O 2 2.2 5 42 7 53
O 6 2.2 8 45 1 61
O 3 2.2 5 42 7 -53
O 6 2.2 8 45 4 -61
O 2 2.2 3 45 5 57
O 6 2.0 5 0 1 180
O 2 2.2 3 45 7 -57
O 8 2.0 7 0 1 -90 | Na Y Mg Mg Mg Mg Mg Mg O O O O O O O O | Na Y Mg Mg Mg Mg Mg Mg O O O O O O O O 8.93 4.41 4.41 90 90 90 | P4/mmm
Y (1a) [O][Y]([O])([O])([O])([O])[O]
Na (1b) [O][Na].[O].[O].[O].[O].[O]
Mg (1c) [O][Mg][O].[O].[O].[O].[O]
Mg (1d) [O][Mg][O].[O].[O].[O].[O]
O (2e) [Na][Mg]O[Mg][Mg].[Na][Mg]
O (2f) [Mg]1O[Y]231[Mg][Y]([Mg]2)[Mg]3
O (2g) [Na][Mg]O[Y].[Mg][Mg].[Mg]
O (2h) [Mg]O[Mg][Mg][Mg][Mg][Mg]
Mg (4i) [O][Mg][O].[O].[O].[O].[O] | Mg6NaO8Y | Na Y Mg Mg Mg Mg Mg Mg O O O O O O O O 0 8 o o o 0 15 o - o 0 15 o o o 0 13 o o - 0 13 o o o 0 9 o o o 1 9 - o o 1 14 o - o 1 14 o o o 1 12 o o - 1 12 o o o 1 8 o o o 2 11 - o o 2 12 o o o 2 12 o + o 2 14 o o o 2 14 o o + 2 10 o o o 3 10 o o o 3 13 o o o 3 13 o + o 3 15 o o o 3 15 o o + 3 11 o o o 4 10 o - o 4 10 o o o 4 8 o o o 4 8 o o + 4 12 o o o 4 13 o o o 5 13 o o o 5 11 o - o 5 11 o o o 5 9 o o o 5 9 o o + 5 12 + o o 6 8 o o o 6 8 o + o 6 10 o o - 6 10 o o o 6 14 o o o 6 15 o o o 7 15 o o o 7 9 o o o 7 9 o + o 7 11 o o - 7 11 o o o 7 14 + o o | 8.9 4.4 4.4
90 90 90
Na
0.50 0.00 0.00
Y
0.00 0.00 0.00
Mg
0.00 0.50 0.50
Mg
0.50 0.50 0.50
Mg
0.27 0.00 0.50
Mg
0.73 0.00 0.50
Mg
0.27 0.50 0.00
Mg
0.73 0.50 0.00
O
0.25 0.00 0.00
O
0.75 0.00 0.00
O
0.25 0.50 0.50
O
0.75 0.50 0.50
O
0.00 0.00 0.50
O
0.50 0.00 0.50
O
0.00 0.50 0.00
O
0.50 0.50 0.00 | 1.248 | -0.657774 | -0.409247 | 0.014711 | 0.014711 | -0.070081 | -0.154873 | -0.197268 | -0.239664 | -0.324456 | -0.409247 |
mb-mp-gap-000035 | data_Mg14TiCdO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 4.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14TiCdO16
_chemical_formula_sum 'Mg14 Ti1 Cd1 O16'
_cell_volume 322.08
_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
Mg Mg0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.0 0.25 0.5 1.0
Mg Mg3 1 0.0 0.75 0.5 1.0
Mg Mg4 1 0.5 0.25 0.5 1.0
Mg Mg5 1 0.5 0.75 0.5 1.0
Mg Mg6 1 0.25 0.0 0.5 1.0
Mg Mg7 1 0.25 0.5 0.5 1.0
Mg Mg8 1 0.75 0.0 0.5 1.0
Mg Mg9 1 0.75 0.5 0.5 1.0
Mg Mg10 1 0.25 0.25 0.0 1.0
Mg Mg11 1 0.25 0.75 0.0 1.0
Mg Mg12 1 0.75 0.25 0.0 1.0
Mg Mg13 1 0.75 0.75 0.0 1.0
Ti Ti14 1 0.0 0.0 0.0 1.0
Cd Cd15 1 0.5 0.5 0.0 1.0
O O16 1 0.25 0.0 0.0 1.0
O O17 1 0.23 0.5 0.0 1.0
O O18 1 0.75 0.0 0.0 1.0
O O19 1 0.77 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.25 0.0 1.0
O O29 1 0.0 0.75 0.0 1.0
O O30 1 0.5 0.23 0.0 1.0
O O31 1 0.5 0.77 0.0 1.0
| data_Mg14TiCdO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.64
_cell_length_b 8.64
_cell_length_c 4.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg14TiCdO16
_chemical_formula_sum 'Mg14 Ti1 Cd1 O16'
_cell_volume 322.08
_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, 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'
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
Mg Mg0 4 0.0 0.25 0.5 1.0
Mg Mg1 4 0.25 0.5 0.5 1.0
Mg Mg2 4 0.25 0.25 0.0 1.0
Mg Mg3 2 0.0 0.5 0.0 1.0
Ti Ti4 1 0.0 0.0 0.0 1.0
Cd Cd5 1 0.5 0.5 0.0 1.0
O O6 4 0.0 0.25 0.0 1.0
O O7 4 0.23 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| Mg
Mg 1 6.1
Mg 1 3.0 2 60
Mg 1 3.0 3 90 2 -125
Mg 2 3.0 3 55 1 91
Mg 4 4.3 5 46 1 -125
Mg 5 3.0 2 60 3 36
Mg 3 3.0 4 45 1 90
Mg 5 3.0 2 60 7 110
Mg 5 3.1 6 45 9 0
Mg 3 3.0 7 60 2 0
Mg 4 3.0 1 60 8 71
Mg 9 3.0 2 60 5 -71
Mg 6 3.1 10 59 13 -71
Ti 11 3.0 3 60 7 71
Cd 13 3.1 14 45 11 0
O 2 2.1 11 45 7 55
O 1 2.0 8 45 12 55
O 2 2.1 13 45 9 -55
O 10 2.2 14 45 13 5
O 11 2.2 5 45 8 -54
O 12 2.2 8 45 6 -54
O 13 2.2 5 45 10 54
O 14 2.2 6 45 10 -54
O 15 2.2 3 45 7 55
O 8 2.1 3 45 4 0
O 5 2.1 7 45 9 0
O 16 2.2 5 46 6 0
O 1 2.1 11 45 3 -55
O 1 2.1 12 45 4 55
O 2 2.0 5 45 13 -55
O 6 2.2 14 45 12 -5 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cd O O O O O O O O O O O O O O O O | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cd O O O O O O O O O O O O O O O O 8.64 8.64 4.32 90 90 90 | P4/mmm
Ti (1a) [O][Ti]([O])([O])([O])([O])[O]
O (1b) O1[Ti]234[Mg][Ti]1([Mg]2)([Mg]3)[Mg]4
Cd (1c) [O][Cd]([O])([O])([O])([O])[O]
O (1d) O1[Cd]234[Mg][Cd]1([Mg]2)([Mg]3)[Mg]4
O (2e) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) [Mg]O[Mg][Mg][Mg].[Mg][Mg]
O (4l) [Mg][Ti]1[Mg]O[Mg][Mg][Mg]1
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) [Mg]O[Mg].[Mg][Mg][Mg].[Cd]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] | CdMg14O16Ti | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Cd O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 28 o o o 2 28 o o + 2 24 o o o 2 20 o o o 2 25 o o o 3 23 - o o 3 25 o o o 3 29 o o o 3 29 o o + 3 24 o + o 3 21 o o o 4 20 o o o 4 30 o o o 4 30 o o + 4 26 o o o 4 27 o o o 4 22 o o o 5 21 o o o 5 27 o o o 5 23 o o o 5 31 o o o 5 31 o o + 5 26 o + o 6 21 o - o 6 16 o o o 6 16 o o + 6 24 o o o 6 20 o o o 6 26 o o o 7 17 o o o 7 17 o o + 7 25 o o o 7 20 o o o 7 27 o o o 7 21 o o o 8 26 o o o 8 23 o - o 8 18 o o o 8 18 o o + 8 24 + o o 8 22 o o o 9 22 o o o 9 27 o o o 9 23 o o o 9 19 o o o 9 19 o o + 9 25 + o o 10 28 o o o 10 17 o o o 10 30 o o o 10 16 o o o 10 20 o o - 10 20 o o o 11 29 o o o 11 17 o o o 11 21 o o - 11 21 o o o 11 16 o + o 11 31 o o o 12 30 o o o 12 18 o o o 12 22 o o - 12 22 o o o 12 28 + o o 12 19 o o o 13 23 o o - 13 23 o o o 13 18 o + o 13 31 o o o 13 29 + o o 13 19 o o o 14 18 - o o 14 29 o - o 14 24 o o - 14 24 o o o 14 28 o o o 14 16 o o o 15 17 o o o 15 30 o o o 15 27 o o - 15 27 o o o 15 31 o o o 15 19 o o o | 8.6 8.6 4.3
90 90 90
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.25 0.50
Mg
0.00 0.75 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.25 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.25 0.25 0.00
Mg
0.25 0.75 0.00
Mg
0.75 0.25 0.00
Mg
0.75 0.75 0.00
Ti
0.00 0.00 0.00
Cd
0.50 0.50 0.00
O
0.25 0.00 0.00
O
0.23 0.50 0.00
O
0.75 0.00 0.00
O
0.77 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.25 0.00
O
0.00 0.75 0.00
O
0.50 0.23 0.00
O
0.50 0.77 0.00 | 2.759 | -1.346074 | 0.461335 | -0.037149 | -0.037149 | 0.062548 | 0.162245 | 0.212093 | 0.261942 | 0.361639 | 0.461335 |
mb-mp-gap-000036 | data_Mg14NiSnO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66
_cell_length_b 8.66
_cell_length_c 4.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiSnO16
_chemical_formula_sum 'Mg14 Ni1 Sn1 O16'
_cell_volume 326.14
_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
Mg Mg0 1 0.0 0.5 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.0 0.25 0.5 1.0
Mg Mg3 1 0.0 0.75 0.5 1.0
Mg Mg4 1 0.5 0.24 0.5 1.0
Mg Mg5 1 0.5 0.76 0.5 1.0
Mg Mg6 1 0.25 0.0 0.5 1.0
Mg Mg7 1 0.24 0.5 0.5 1.0
Mg Mg8 1 0.75 0.0 0.5 1.0
Mg Mg9 1 0.76 0.5 0.5 1.0
Mg Mg10 1 0.24 0.24 0.0 1.0
Mg Mg11 1 0.24 0.76 0.0 1.0
Mg Mg12 1 0.76 0.24 0.0 1.0
Mg Mg13 1 0.76 0.76 0.0 1.0
Ni Ni14 1 0.0 0.0 0.0 1.0
Sn Sn15 1 0.5 0.5 0.0 1.0
O O16 1 0.25 0.0 0.0 1.0
O O17 1 0.23 0.5 0.0 1.0
O O18 1 0.75 0.0 0.0 1.0
O O19 1 0.77 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.25 0.0 1.0
O O29 1 0.0 0.75 0.0 1.0
O O30 1 0.5 0.23 0.0 1.0
O O31 1 0.5 0.77 0.0 1.0
| data_Mg14NiSnO16
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 8.66
_cell_length_b 8.66
_cell_length_c 4.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Mg14NiSnO16
_chemical_formula_sum 'Mg14 Ni1 Sn1 O16'
_cell_volume 326.14
_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, 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'
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
Mg Mg0 4 0.0 0.25 0.5 1.0
Mg Mg1 4 0.24 0.5 0.5 1.0
Mg Mg2 4 0.24 0.24 0.0 1.0
Mg Mg3 2 0.0 0.5 0.0 1.0
Ni Ni4 1 0.0 0.0 0.0 1.0
Sn Sn5 1 0.5 0.5 0.0 1.0
O O6 4 0.0 0.25 0.0 1.0
O O7 4 0.23 0.5 0.0 1.0
O O8 4 0.25 0.25 0.5 1.0
O O9 2 0.0 0.5 0.5 1.0
O O10 1 0.0 0.0 0.5 1.0
O O11 1 0.5 0.5 0.5 1.0
| Mg
Mg 1 6.1
Mg 1 3.1 2 60
Mg 1 3.1 3 91 2 -125
Mg 2 3.0 3 55 1 91
Mg 4 4.3 5 47 1 -125
Mg 3 3.0 5 44 2 46
Mg 1 3.0 3 59 4 53
Mg 5 3.0 2 62 7 112
Mg 5 3.2 6 45 9 0
Mg 3 3.0 7 60 2 1
Mg 4 3.0 1 60 8 73
Mg 9 3.0 2 60 5 -73
Mg 6 3.1 10 59 12 -72
Ni 11 3.0 3 61 7 71
Sn 5 3.1 6 44 8 90
O 11 2.1 2 45 7 -55
O 1 2.0 8 46 11 -56
O 13 2.1 2 45 9 55
O 10 2.2 13 46 14 -3
O 5 2.2 8 42 3 0
O 8 2.2 6 42 4 0
O 5 2.2 10 42 9 0
O 6 2.2 10 42 14 -55
O 3 2.1 7 45 15 55
O 8 2.1 1 46 3 -56
O 5 2.1 2 46 7 56
O 16 2.2 5 46 6 0
O 11 2.1 1 45 3 55
O 12 2.1 1 45 4 -55
O 2 2.0 5 46 11 56
O 6 2.2 14 46 12 -3 | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni Sn O O O O O O O O O O O O O O O O | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni Sn O O O O O O O O O O O O O O O O 8.66 8.66 4.35 90 90 90 | P4/mmm
Ni (1a) [O][Ni]([O])([O])([O])([O])[O]
O (1b) [Mg]1[Mg]O1.[Mg][Mg][Ni].[Ni]
Sn (1c) [O][Sn]([O])([O])[O].[O].[O]
O (1d) O1[Sn@]23[Mg][Sn@@]1([Mg]2)[Mg]3.[Mg]
O (2e) [Mg][Mg][Mg]O[Mg][Mg].[Mg]
Mg (2f) [O][Mg][O].[O].[O].[O].[O]
Mg (4j) [O][Mg][O].[O].[O].[O].[O]
O (4k) O1[Mg][Mg][Mg][Mg]1.[Mg].[Mg]
O (4l) [Mg][Ni]1([Mg])[Mg]O[Mg]1.[Mg]
Mg (4m) [O][Mg][O].[O].[O].[O].[O]
O (4n) O1[Mg][Mg][Mg][Mg]1.[Mg].[Sn]
Mg (4o) [O][Mg][O].[O].[O].[O].[O] | Mg14NiO16Sn | Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ni Sn O O O O O O O O O O O O O O O O 0 19 - o o 0 28 o o o 0 25 o o - 0 25 o o o 0 29 o o o 0 17 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 22 - o o 2 24 o o o 2 28 o o o 2 28 o o + 2 25 o o o 2 20 o o o 3 23 - o o 3 29 o o o 3 29 o o + 3 25 o o o 3 21 o o o 3 24 o + o 4 20 o o o 4 30 o o o 4 30 o o + 4 26 o o o 4 27 o o o 4 22 o o o 5 21 o o o 5 27 o o o 5 23 o o o 5 31 o o o 5 31 o o + 5 26 o + o 6 24 o o o 6 21 o - o 6 16 o o o 6 16 o o + 6 26 o o o 6 20 o o o 7 17 o o o 7 17 o o + 7 25 o o o 7 20 o o o 7 27 o o o 7 21 o o o 8 23 o - o 8 18 o o o 8 18 o o + 8 26 o o o 8 22 o o o 8 24 + o o 9 22 o o o 9 27 o o o 9 23 o o o 9 19 o o o 9 19 o o + 9 25 + o o 10 28 o o o 10 17 o o o 10 30 o o o 10 16 o o o 10 20 o o - 10 20 o o o 11 29 o o o 11 17 o o o 11 21 o o - 11 21 o o o 11 16 o + o 11 31 o o o 12 30 o o o 12 18 o o o 12 22 o o - 12 22 o o o 12 28 + o o 12 19 o o o 13 23 o o - 13 23 o o o 13 18 o + o 13 31 o o o 13 29 + o o 13 19 o o o 14 18 - o o 14 29 o - o 14 24 o o - 14 24 o o o 14 28 o o o 14 16 o o o 15 17 o o o 15 30 o o o 15 27 o o - 15 27 o o o 15 31 o o o 15 19 o o o | 8.7 8.7 4.4
90 90 90
Mg
0.00 0.50 0.00
Mg
0.50 0.00 0.00
Mg
0.00 0.25 0.50
Mg
0.00 0.75 0.50
Mg
0.50 0.24 0.50
Mg
0.50 0.76 0.50
Mg
0.25 0.00 0.50
Mg
0.24 0.50 0.50
Mg
0.75 0.00 0.50
Mg
0.76 0.50 0.50
Mg
0.24 0.24 0.00
Mg
0.24 0.76 0.00
Mg
0.76 0.24 0.00
Mg
0.76 0.76 0.00
Ni
0.00 0.00 0.00
Sn
0.50 0.50 0.00
O
0.25 0.00 0.00
O
0.23 0.50 0.00
O
0.75 0.00 0.00
O
0.77 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.25 0.00
O
0.00 0.75 0.00
O
0.50 0.23 0.00
O
0.50 0.77 0.00 | 3.096 | -1.436936 | 0.655502 | -0.043994 | -0.043994 | 0.095905 | 0.235804 | 0.305754 | 0.375704 | 0.515603 | 0.655502 |
mb-mp-gap-000037 | data_YMg14TiO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.7
_cell_length_b 8.74
_cell_length_c 4.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg14TiO16
_chemical_formula_sum 'Y1 Mg14 Ti1 O16'
_cell_volume 331.58
_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
Y Y0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.5 0.0 0.0 1.0
Mg Mg2 1 0.5 0.5 0.0 1.0
Mg Mg3 1 0.0 0.26 0.5 1.0
Mg Mg4 1 0.0 0.74 0.5 1.0
Mg Mg5 1 0.5 0.25 0.5 1.0
Mg Mg6 1 0.5 0.75 0.5 1.0
Mg Mg7 1 0.26 0.0 0.5 1.0
Mg Mg8 1 0.25 0.5 0.5 1.0
Mg Mg9 1 0.74 0.0 0.5 1.0
Mg Mg10 1 0.75 0.5 0.5 1.0
Mg Mg11 1 0.26 0.26 0.0 1.0
Mg Mg12 1 0.26 0.74 0.0 1.0
Mg Mg13 1 0.74 0.26 0.0 1.0
Mg Mg14 1 0.74 0.74 0.0 1.0
Ti Ti15 1 0.0 0.5 0.0 1.0
O O16 1 0.26 0.0 0.0 1.0
O O17 1 0.26 0.5 0.0 1.0
O O18 1 0.74 0.0 0.0 1.0
O O19 1 0.74 0.5 0.0 1.0
O O20 1 0.25 0.25 0.5 1.0
O O21 1 0.25 0.75 0.5 1.0
O O22 1 0.75 0.25 0.5 1.0
O O23 1 0.75 0.75 0.5 1.0
O O24 1 0.0 0.0 0.5 1.0
O O25 1 0.0 0.5 0.5 1.0
O O26 1 0.5 0.0 0.5 1.0
O O27 1 0.5 0.5 0.5 1.0
O O28 1 0.0 0.25 0.0 1.0
O O29 1 0.0 0.75 0.0 1.0
O O30 1 0.5 0.25 0.0 1.0
O O31 1 0.5 0.75 0.0 1.0
| data_YMg14TiO16
_symmetry_space_group_name_H-M Pmmm
_cell_length_a 4.36
_cell_length_b 8.7
_cell_length_c 8.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 47
_chemical_formula_structural YMg14TiO16
_chemical_formula_sum 'Y1 Mg14 Ti1 O16'
_cell_volume 331.58
_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 '-x, -y, z'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 '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
Y Y0 1 0.0 0.0 0.0 1.0
Mg Mg1 4 0.0 0.26 0.26 1.0
Mg Mg2 2 0.5 0.0 0.26 1.0
Mg Mg3 2 0.5 0.25 0.5 1.0
Mg Mg4 2 0.5 0.26 0.0 1.0
Mg Mg5 2 0.5 0.5 0.25 1.0
Mg Mg6 1 0.0 0.5 0.0 1.0
Mg Mg7 1 0.0 0.5 0.5 1.0
Ti Ti8 1 0.0 0.0 0.5 1.0
O O9 4 0.5 0.25 0.25 1.0
O O10 2 0.0 0.0 0.25 1.0
O O11 2 0.0 0.26 0.5 1.0
O O12 2 0.0 0.26 0.0 1.0
O O13 2 0.0 0.5 0.25 1.0
O O14 1 0.5 0.0 0.0 1.0
O O15 1 0.5 0.0 0.5 1.0
O O16 1 0.5 0.5 0.0 1.0
O O17 1 0.5 0.5 0.5 1.0
| Y
Mg 1 4.4
Mg 2 4.4 1 90
Mg 1 3.2 3 59 2 127
Mg 4 4.2 3 67 1 -142
Mg 3 3.1 2 45 4 63
Mg 3 3.1 6 90 5 55
Mg 2 3.0 6 59 1 -37
Mg 4 3.0 5 47 6 0
Mg 2 3.0 6 59 8 -106
Mg 7 3.1 6 45 3 -90
Mg 3 3.0 9 60 6 71
Mg 3 3.0 9 60 7 -71
Mg 3 3.0 11 60 6 -71
Mg 3 3.0 11 60 7 71
Ti 4 3.0 5 46 13 -46
O 2 2.1 8 46 12 -56
O 3 2.1 12 45 13 0
O 2 2.1 10 46 14 56
O 3 2.1 14 45 15 0
O 4 2.2 12 44 8 51
O 5 2.2 13 44 7 3
O 14 2.2 10 44 6 57
O 15 2.2 7 46 11 -56
O 1 2.2 8 46 4 -55
O 4 2.1 5 0 16 -180
O 8 2.1 10 0 2 180
O 11 2.2 9 0 7 0
O 16 2.2 4 46 1 0
O 16 2.2 5 46 13 -56
O 12 2.1 14 2 6 -89
O 13 2.1 15 2 7 89 | Y Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O | Y Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 8.7 8.74 4.36 90 90 90 | Pmmm
Y (1a) [O][Y]([O])([O])([O])([O])[O]
O (1b) O1[Y]234[Mg][Y]1([Mg]2)([Mg]3)[Mg]4
Ti (1c) [O][Ti]([O])([O])([O])([O])[O]
O (1d) [Ti][Mg][Ti]1([Mg])[Mg]O[Mg]1
Mg (1e) [O][Mg][O].[O].[O].[O].[O]
O (1f) [Mg][Mg][Mg]O[Mg][Mg].[Mg]
Mg (1g) [O][Mg][O].[O].[O].[O].[O]
O (1h) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg]
O (2m) [Mg]O[Mg].[Mg].[Mg].[Mg].[Y]
O (2n) [Mg]O[Mg].[Mg][Mg][Ti].[Mg]
Mg (2o) [O][Mg][O].[O].[O].[O].[O]
Mg (2p) [O][Mg][O].[O].[O].[O].[O]
O (2q) [Mg][Ti]1([Mg])([Mg])[Mg]O1.[Y]
O (2r) O1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg]
Mg (2s) [O][Mg][O].[O].[O].[O].[O]
Mg (2t) [O][Mg][O].[O].[O].[O].[O]
Mg (4u) [O][Mg][O].[O].[O].[O].[O]
O (4v) O1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1 | Mg14O16TiY | Y Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti O O O O O O O O O O O O O O O O 0 18 - o o 0 29 o - o 0 24 o o - 0 24 o o o 0 28 o o o 0 16 o o o 1 16 o o o 1 31 o - o 1 26 o o - 1 26 o o o 1 30 o o o 1 18 o o o 2 17 o o o 2 30 o o o 2 27 o o - 2 27 o o o 2 31 o o o 2 19 o o o 3 22 - o o 3 28 o o o 3 28 o o + 3 24 o o o 3 20 o o o 3 25 o o o 4 23 - o o 4 25 o o o 4 29 o o o 4 29 o o + 4 24 o + o 4 21 o o o 5 20 o o o 5 30 o o o 5 30 o o + 5 26 o o o 5 22 o o o 5 27 o o o 6 21 o o o 6 27 o o o 6 31 o o o 6 31 o o + 6 26 o + o 6 23 o o o 7 21 o - o 7 16 o o o 7 16 o o + 7 24 o o o 7 20 o o o 7 26 o o o 8 20 o o o 8 25 o o o 8 21 o o o 8 17 o o o 8 17 o o + 8 27 o o o 9 26 o o o 9 23 o - o 9 18 o o o 9 18 o o + 9 24 + o o 9 22 o o o 10 19 o o o 10 19 o o + 10 27 o o o 10 22 o o o 10 25 + o o 10 23 o o o 11 20 o o - 11 20 o o o 11 28 o o o 11 30 o o o 11 16 o o o 11 17 o o o 12 21 o o - 12 21 o o o 12 29 o o o 12 17 o o o 12 16 o + o 12 31 o o o 13 30 o o o 13 18 o o o 13 19 o o o 13 22 o o - 13 22 o o o 13 28 + o o 14 19 o o o 14 18 o + o 14 31 o o o 14 23 o o - 14 23 o o o 14 29 + o o 15 19 - o o 15 28 o o o 15 25 o o - 15 25 o o o 15 29 o o o 15 17 o o o | 8.7 8.7 4.4
90 90 90
Y
0.00 0.00 0.00
Mg
0.50 0.00 0.00
Mg
0.50 0.50 0.00
Mg
0.00 0.26 0.50
Mg
0.00 0.74 0.50
Mg
0.50 0.25 0.50
Mg
0.50 0.75 0.50
Mg
0.26 0.00 0.50
Mg
0.25 0.50 0.50
Mg
0.74 0.00 0.50
Mg
0.75 0.50 0.50
Mg
0.26 0.26 0.00
Mg
0.26 0.74 0.00
Mg
0.74 0.26 0.00
Mg
0.74 0.74 0.00
Ti
0.00 0.50 0.00
O
0.26 0.00 0.00
O
0.26 0.50 0.00
O
0.74 0.00 0.00
O
0.74 0.50 0.00
O
0.25 0.25 0.50
O
0.25 0.75 0.50
O
0.75 0.25 0.50
O
0.75 0.75 0.50
O
0.00 0.00 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.50
O
0.00 0.25 0.00
O
0.00 0.75 0.00
O
0.50 0.25 0.00
O
0.50 0.75 0.00 | 2.603 | -1.374143 | 0.371454 | -0.039263 | -0.039263 | 0.04288 | 0.125024 | 0.166095 | 0.207167 | 0.28931 | 0.371454 |
mb-mp-gap-000043 | data_SnBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 11.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnBi3
_chemical_formula_sum 'Sn2 Bi6'
_cell_volume 250.36
_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
Sn Sn0 1 0.0 0.0 0.0 1.0
Sn Sn1 1 0.5 0.5 0.5 1.0
Bi Bi2 1 0.5 0.5 0.0 1.0
Bi Bi3 1 0.5 0.0 0.25 1.0
Bi Bi4 1 0.0 0.5 0.25 1.0
Bi Bi5 1 0.0 0.0 0.5 1.0
Bi Bi6 1 0.0 0.5 0.75 1.0
Bi Bi7 1 0.5 0.0 0.75 1.0
| data_SnBi3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 11.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural SnBi3
_chemical_formula_sum 'Sn2 Bi6'
_cell_volume 250.36
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+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
Sn Sn0 2 0.0 0.0 0.0 1.0
Bi Bi1 4 0.0 0.5 0.25 1.0
Bi Bi2 2 0.0 0.0 0.5 1.0
| Sn
Sn 1 6.6
Bi 1 3.3 2 60
Bi 1 3.7 2 27 3 90
Bi 4 3.3 1 63 2 0
Bi 2 3.3 4 63 5 75
Bi 2 3.7 6 63 5 119
Bi 7 3.3 2 63 6 75 | Sn Sn Bi Bi Bi Bi Bi Bi | Sn Sn Bi Bi Bi Bi Bi Bi 4.7 4.7 11.33 90 90 90 | I4/mmm
Sn (2a) [Bi]1[Bi][Bi][Bi]1.[Bi]1[Bi][Bi][Bi]1.[Sn].[Bi].[Bi].[Bi].[Bi]
Bi (2b) [Bi]1[Bi][Bi][Bi]1.[Bi]1[Bi][Bi][Bi]1.[Sn].[Sn].[Sn].[Sn].[Bi]
Bi (4d) [Bi][Bi]([Bi])[Bi].[Sn].[Sn].[Sn].[Sn].[Bi].[Bi].[Bi].[Bi].[Bi] | Bi6Sn2 | Bi Bi Bi Sn 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 - o - 0 1 o o o 0 1 o o - 0 1 o + o 0 2 o o o 0 2 o - - 0 2 o o - 0 2 + o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o o o 1 3 + o + 1 3 + o o 1 3 + + + 2 3 o + + 2 3 o o o 2 3 o + o 2 3 + + + | 4.7 4.7 11.3
90 90 90
Sn
0.00 0.00 0.00
Sn
0.50 0.50 0.50
Bi
0.50 0.50 0.00
Bi
0.50 0.00 0.25
Bi
0.00 0.50 0.25
Bi
0.00 0.00 0.50
Bi
0.00 0.50 0.75
Bi
0.50 0.00 0.75 | 4.242 | -0.023732 | 1.315786 | 0.062482 | 0.062482 | 0.313142 | 0.563803 | 0.689134 | 0.814464 | 1.065125 | 1.315786 |
mb-mp-gap-000046 | data_Fe(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.86
_cell_length_c 9.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.81
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(WO4)2
_chemical_formula_sum 'Fe2 W4 O16'
_cell_volume 281.86
_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
Fe Fe0 1 0.75 0.34 0.25 1.0
Fe Fe1 1 0.25 0.66 0.75 1.0
W W2 1 0.25 0.17 0.51 1.0
W W3 1 0.25 0.17 0.99 1.0
W W4 1 0.75 0.83 0.49 1.0
W W5 1 0.75 0.83 0.01 1.0
O O6 1 0.42 0.34 0.14 1.0
O O7 1 0.08 0.34 0.36 1.0
O O8 1 0.58 0.66 0.86 1.0
O O9 1 0.92 0.66 0.64 1.0
O O10 1 0.42 0.89 0.61 1.0
O O11 1 0.08 0.89 0.89 1.0
O O12 1 0.58 0.11 0.39 1.0
O O13 1 0.92 0.11 0.11 1.0
O O14 1 0.86 0.6 0.12 1.0
O O15 1 0.64 0.6 0.38 1.0
O O16 1 0.14 0.4 0.88 1.0
O O17 1 0.36 0.4 0.62 1.0
O O18 1 0.44 0.9 0.11 1.0
O O19 1 0.56 0.1 0.89 1.0
O O20 1 0.06 0.9 0.39 1.0
O O21 1 0.94 0.1 0.61 1.0
| data_Fe(WO4)2
_symmetry_space_group_name_H-M P2/c
_cell_length_a 5.08
_cell_length_b 5.86
_cell_length_c 10.68
_cell_angle_alpha 90.0
_cell_angle_beta 117.59
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 13
_chemical_formula_structural Fe(WO4)2
_chemical_formula_sum 'Fe2 W4 O16'
_cell_volume 281.86
_cell_formula_units_Z 2
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'
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
Fe Fe0 2 0.5 0.34 0.25 1.0
W W1 4 0.26 0.17 0.51 1.0
O O2 4 0.18 0.11 0.11 1.0
O O3 4 0.26 0.4 0.62 1.0
O O4 4 0.28 0.34 0.36 1.0
O O5 4 0.33 0.1 0.89 1.0
| Fe
Fe 1 5.7
W 2 3.7 1 39
W 2 3.7 3 78 1 -135
W 1 3.7 2 39 3 180
W 1 3.7 5 78 3 135
O 1 2.0 6 71 3 53
O 3 1.9 7 45 1 145
O 2 2.0 4 71 5 -53
O 5 1.9 9 45 2 -145
O 5 2.0 2 28 10 -142
O 2 2.1 9 90 11 -100
O 3 2.0 1 28 8 142
O 1 2.1 7 90 13 100
O 6 1.8 1 19 7 -152
O 5 1.8 1 19 15 108
O 4 1.8 2 19 9 152
O 3 1.8 2 19 17 -108
O 6 1.9 15 96 16 -18
O 4 1.9 17 96 18 18
O 11 2.7 8 49 19 54
O 13 2.7 10 49 20 -54 | Fe Fe W W W W O O O O O O O O O O O O O O O O | Fe Fe W W W W O O O O O O O O O O O O O O O O 5.08 5.86 9.46 90 90 90 | P2/c
Fe (2f) [O][Fe]([O])([O])([O])([O])[O]
O (4g) [Fe]O[W]
O (4g) [Fe]O[W]
W (4g) [O][W]([O])([O])([O])([O])[O]
O (4g) [O][W]1([O])O[W]O1.[Fe]
O (4g) [O][W]1O[W]O1 | Fe2O16W4 | Fe Fe W W W W O O O O O O O O O O O O O O O O 0 6 o o o 0 12 o o o 0 15 o o o 0 13 o o o 0 7 + o o 0 14 o o o 1 16 o o o 1 9 - o o 1 11 o o o 1 17 o o o 1 10 o o o 1 8 o o o 2 20 o - o 2 21 - o o 2 7 o o o 2 12 o o o 2 10 o - o 2 17 o o o 3 11 o - o 3 13 - o + 3 16 o o o 3 19 o o o 3 18 o - + 3 6 o o + 4 15 o o o 4 12 o + o 4 10 o o o 4 9 o o o 4 20 + o o 4 21 o + o 5 8 o o - 5 19 o + - 5 18 o o o 5 14 o o o 5 11 + o - 5 13 o + o | 5.1 5.9 9.5
90 90 90
Fe
0.75 0.34 0.25
Fe
0.25 0.66 0.75
W
0.25 0.17 0.51
W
0.25 0.17 0.99
W
0.75 0.83 0.49
W
0.75 0.83 0.01
O
0.42 0.34 0.14
O
0.08 0.34 0.36
O
0.58 0.66 0.86
O
0.92 0.66 0.64
O
0.42 0.89 0.61
O
0.08 0.89 0.89
O
0.58 0.11 0.39
O
0.92 0.11 0.11
O
0.86 0.60 0.12
O
0.64 0.60 0.38
O
0.14 0.40 0.88
O
0.36 0.40 0.62
O
0.44 0.90 0.11
O
0.56 0.10 0.89
O
0.06 0.90 0.39
O
0.94 0.10 0.61 | 1.254 | -1.765649 | -0.40579 | -0.068761 | -0.068761 | -0.136167 | -0.203573 | -0.237276 | -0.270979 | -0.338384 | -0.40579 |
mb-mp-gap-000047 | data_W3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 6.95
_cell_length_c 6.49
_cell_angle_alpha 108.86
_cell_angle_beta 125.66
_cell_angle_gamma 85.78
_symmetry_Int_Tables_number 1
_chemical_formula_structural W3O8
_chemical_formula_sum 'W3 O8'
_cell_volume 177.4
_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
W W0 1 0.12 0.22 0.1 1.0
W W1 1 0.92 0.41 0.63 1.0
W W2 1 0.33 0.04 0.57 1.0
O O3 1 0.16 0.65 0.8 1.0
O O4 1 0.52 0.45 0.36 1.0
O O5 1 0.2 0.2 0.8 1.0
O O6 1 0.43 0.05 0.33 1.0
O O7 1 0.73 1.0 0.84 1.0
O O8 1 0.09 0.8 0.4 1.0
O O9 1 0.04 0.25 0.4 1.0
O O10 1 0.82 0.39 0.87 1.0
| data_W3O8
_symmetry_space_group_name_H-M P-1
_cell_length_a 5.17
_cell_length_b 5.45
_cell_length_c 6.95
_cell_angle_alpha 108.37
_cell_angle_beta 94.22
_cell_angle_gamma 104.67
_symmetry_Int_Tables_number 2
_chemical_formula_structural W3O8
_chemical_formula_sum 'W3 O8'
_cell_volume 177.4
_cell_formula_units_Z 1
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
W W0 2 0.24 0.53 0.19 1.0
W W1 1 0.5 0.0 0.0 1.0
O O2 2 0.12 0.7 0.97 1.0
O O3 2 0.17 0.7 0.42 1.0
O O4 2 0.37 0.26 0.23 1.0
O O5 2 0.42 0.23 0.83 1.0
| W
W 1 3.4
W 1 3.3 2 71
O 3 4.2 1 72 2 79
O 2 1.9 1 30 3 -142
O 3 2.0 4 44 1 -155
O 3 1.9 1 36 5 -75
O 5 3.8 4 58 2 -80
O 8 2.8 4 50 5 65
O 3 2.1 1 40 6 12
O 2 1.9 3 46 5 117 | W W W O O O O O O O O | W W W O O O O O O O O 5.17 6.95 6.49 108 125 85 | P-1
W (1d) [O][W]([O])([O])([O])([O])[O]
O (2i) O=[W]
W (2i) [O][W]([O])([O])([O])[O]
O (2i) [W]1O[W]O1
O (2i) [W]O[W]
O (2i) [W]O[W]1O[W]O1 | O8W3 | W W W O O O O O O O O 0 7 - - - 0 10 - o - 0 9 o o o 0 5 o o - 0 6 o o o 0 4 o o o 1 10 o o o 1 4 o o o 1 9 + o o 1 5 + o o 1 3 + o o 2 8 o - o 2 9 o o o 2 5 o o o 2 7 o - o 2 6 o o o 5 9 o o o 5 10 - o o 6 9 o o o | 5.2 7.0 6.5
108 125 85
W
0.12 0.22 0.10
W
0.92 0.41 0.63
W
0.33 0.04 0.57
O
0.16 0.65 0.80
O
0.52 0.45 0.36
O
0.20 0.20 0.80
O
0.43 0.05 0.33
O
0.73 1.00 0.84
O
0.09 0.80 0.40
O
0.04 0.25 0.40
O
0.82 0.39 0.87 | 0.681 | -0.711524 | -0.735932 | 0.010661 | 0.010661 | -0.138658 | -0.287976 | -0.362636 | -0.437295 | -0.586613 | -0.735932 |
mb-mp-gap-000049 | data_Zn(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26
_cell_length_b 8.11
_cell_length_c 7.87
_cell_angle_alpha 81.01
_cell_angle_beta 78.44
_cell_angle_gamma 98.33
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(AgO2)2
_chemical_formula_sum 'Zn2 Ag4 O8'
_cell_volume 197.99
_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
Zn Zn0 1 0.3 0.18 0.21 1.0
Zn Zn1 1 0.7 0.8 0.82 1.0
Ag Ag2 1 0.67 0.17 0.56 1.0
Ag Ag3 1 0.08 0.52 0.2 1.0
Ag Ag4 1 0.93 0.46 0.83 1.0
Ag Ag5 1 0.33 0.81 0.47 1.0
O O6 1 0.84 0.63 0.63 1.0
O O7 1 0.57 0.26 0.78 1.0
O O8 1 0.43 0.72 0.25 1.0
O O9 1 0.16 0.35 0.4 1.0
O O10 1 0.3 0.93 0.69 1.0
O O11 1 0.88 0.31 0.08 1.0
O O12 1 0.7 0.05 0.34 1.0
O O13 1 0.12 0.66 0.95 1.0
| data_Zn(AgO2)2
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.26
_cell_length_b 7.87
_cell_length_c 8.11
_cell_angle_alpha 98.99
_cell_angle_beta 98.33
_cell_angle_gamma 101.56
_symmetry_Int_Tables_number 2
_chemical_formula_structural Zn(AgO2)2
_chemical_formula_sum 'Zn2 Ag4 O8'
_cell_volume 197.99
_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
Zn Zn0 2 0.3 0.3 0.69 1.0
Ag Ag1 2 0.07 0.32 0.03 1.0
Ag Ag2 2 0.33 0.04 0.32 1.0
O O3 2 0.12 0.57 0.17 1.0
O O4 2 0.16 0.12 0.86 1.0
O O5 2 0.3 0.82 0.44 1.0
O O6 2 0.43 0.26 0.23 1.0
| Zn
Zn 1 7.6
Ag 1 3.2 2 45
Ag 1 3.0 3 97 2 -4
Ag 2 3.0 3 30 4 -174
Ag 2 3.2 4 23 5 170
O 5 2.0 2 47 6 23
O 3 2.0 5 27 7 -118
O 6 2.0 4 27 7 89
O 4 2.0 1 47 3 -23
O 2 2.1 6 41 7 -180
O 1 2.0 10 97 4 73
O 1 2.1 3 41 12 78
O 2 2.0 11 79 7 -96 | Zn Zn Ag Ag Ag Ag O O O O O O O O | Zn Zn Ag Ag Ag Ag O O O O O O O O 3.26 8.11 7.87 81 78 98 | P-1
O (2i) [Ag]O[Ag]
O (2i) [Ag][Ag]1O[Ag][Zn]1
Ag (2i) [O][Ag]([O])([O])[O]
Ag (2i) [O][Ag]([O])([O])[O].[O]
O (2i) [O][Ag]O[Zn].[Zn].[Ag]
Zn (2i) [O][Zn]([O])([O])([O])[O]
O (2i) [Zn]O[Ag].[Zn][Ag] | Ag4O8Zn2 | Zn Zn Ag Ag Ag Ag O O O O O O O O 0 12 - o o 0 12 o o o 0 11 - o o 0 11 o o o 0 9 o o o 1 13 o o o 1 13 + o o 1 10 o o o 1 10 + o o 1 6 o o o 2 10 o - o 2 7 o o o 2 12 o o o 2 9 + o o 3 11 - o o 3 13 o o - 3 9 o o o 3 8 o o o 4 7 o o o 4 6 o o o 4 11 o o + 4 13 + o o 5 6 - o o 5 10 o o o 5 8 o o o 5 12 o + o | 3.3 8.1 7.9
81 78 98
Zn
0.30 0.18 0.21
Zn
0.70 0.80 0.82
Ag
0.67 0.17 0.56
Ag
0.08 0.52 0.20
Ag
0.93 0.46 0.83
Ag
0.33 0.81 0.47
O
0.84 0.63 0.63
O
0.57 0.26 0.78
O
0.43 0.72 0.25
O
0.16 0.35 0.40
O
0.30 0.93 0.69
O
0.88 0.31 0.08
O
0.70 0.05 0.34
O
0.12 0.66 0.95 | 0.872 | -0.834217 | -0.625885 | 0.001417 | 0.001417 | -0.124044 | -0.249504 | -0.312234 | -0.374964 | -0.500424 | -0.625885 |
mb-mp-gap-000050 | data_LaZnFeSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65
_cell_length_b 5.45
_cell_length_c 7.95
_cell_angle_alpha 89.43
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaZnFeSnO6
_chemical_formula_sum 'La2 Zn2 Fe2 Sn2 O12'
_cell_volume 244.7
_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
La La0 1 0.04 0.99 0.25 1.0
La La1 1 0.46 0.49 0.75 1.0
Zn Zn2 1 0.53 0.52 0.24 1.0
Zn Zn3 1 0.97 0.02 0.74 1.0
Fe Fe4 1 0.51 1.0 1.0 1.0
Fe Fe5 1 0.99 0.5 0.5 1.0
Sn Sn6 1 0.51 0.0 0.5 1.0
Sn Sn7 1 0.99 0.5 1.0 1.0
O O8 1 0.03 0.64 0.75 1.0
O O9 1 0.19 0.19 0.94 1.0
O O10 1 0.2 0.19 0.56 1.0
O O11 1 0.3 0.69 0.06 1.0
O O12 1 0.31 0.69 0.44 1.0
O O13 1 0.47 0.14 0.25 1.0
O O14 1 0.55 0.9 0.75 1.0
O O15 1 0.73 0.28 0.57 1.0
O O16 1 0.71 0.28 0.94 1.0
O O17 1 0.79 0.78 0.44 1.0
O O18 1 0.77 0.78 0.07 1.0
O O19 1 0.95 0.4 0.25 1.0
| data_LaZnFeSnO6
_symmetry_space_group_name_H-M Pc
_cell_length_a 5.45
_cell_length_b 5.65
_cell_length_c 9.59
_cell_angle_alpha 90.0
_cell_angle_beta 124.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 7
_chemical_formula_structural LaZnFeSnO6
_chemical_formula_sum 'La2 Zn2 Fe2 Sn2 O12'
_cell_volume 244.7
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, 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
La La0 2 0.76 0.29 0.25 1.0
Zn Zn1 2 0.23 0.22 0.76 1.0
Fe Fe2 2 0.0 0.24 0.0 1.0
Sn Sn3 2 0.5 0.24 0.5 1.0
O O4 2 0.15 0.02 0.43 1.0
O O5 2 0.24 0.45 0.94 1.0
O O6 2 0.34 0.2 0.25 1.0
O O7 2 0.61 0.28 0.75 1.0
O O8 2 0.78 0.04 0.06 1.0
O O9 2 0.88 0.44 0.56 1.0
| La
La 1 5.3
Zn 1 3.8 2 49
Zn 2 3.8 3 86 1 -179
Fe 2 3.4 4 119 1 -124
Fe 4 3.2 3 35 2 -98
Sn 4 3.3 2 56 3 -48
Sn 4 3.3 2 60 5 3
O 2 2.6 5 78 1 -53
O 2 2.7 9 71 7 -76
O 7 2.1 2 52 10 62
O 3 2.1 1 44 11 127
O 3 2.2 1 44 2 1
O 3 2.1 7 35 11 -107
O 5 2.0 2 41 13 -32
O 6 2.0 7 18 4 -60
O 8 2.0 2 38 4 -55
O 6 2.0 3 51 13 -52
O 3 2.4 12 72 18 -57
O 6 2.0 3 48 18 -126 | La La Zn Zn Fe Fe Sn Sn O O O O O O O O O O O O | La La Zn Zn Fe Fe Sn Sn O O O O O O O O O O O O 5.65 5.45 7.95 89 90 90 | Pc
O (2a) O1[Fe]2[La][Sn]1[La]2.[Zn]
O (2a) O1[Fe]2[La][Sn]1[La]2.[Zn]
O (2a) [Fe]O[Sn].[Zn].[La]
O (2a) [Fe]O[Sn][La].[Zn]
O (2a) [Fe][La][Sn]O[Zn]
Fe (2a) [O][Fe]([O])([O])([O])([O])[O]
La (2a) [O][La]([O])([O])([O])([O])([O])([O])[O]
Sn (2a) [O][Sn]([O])([O])[O].[O].[O]
Zn (2a) [O][Zn]([O])[O].[O].[O].[O]
O (2a) [Sn]O[Fe][La].[Zn] | Fe2La2O12Sn2Zn2 | La La Zn Zn Fe Fe Sn Sn O O O O O O O O O O O O 0 18 - o o 0 17 - o o 0 19 - + o 0 11 o o o 0 12 o o o 0 9 o + - 0 13 o + o 0 10 o + o 1 10 o o o 1 9 o o o 1 12 o o o 1 11 o o + 1 8 o o o 1 15 o o o 1 16 o o o 1 14 o o o 2 13 o o o 2 11 o o o 2 12 o o o 2 19 o o o 2 18 o o o 2 17 o o o 3 14 o - o 3 15 o o o 3 16 o o o 3 8 + - o 3 10 + o o 3 9 + o o 4 11 o o + 4 9 o + o 4 13 o + + 4 14 o o o 4 18 o o + 4 16 o + o 5 19 o o o 5 15 o o o 5 17 o o o 5 10 + o o 5 12 + o o 5 8 + o o 6 12 o - o 6 13 o o o 6 10 o o o 6 17 o - o 6 14 o - o 6 15 o o o 7 16 o o o 7 19 o o + 7 18 o o + 7 9 + o o 7 8 + o o 7 11 + o + | 5.7 5.4 7.9
89 90 90
La
0.04 0.99 0.25
La
0.46 0.49 0.75
Zn
0.53 0.52 0.24
Zn
0.97 0.02 0.74
Fe
0.51 1.00 1.00
Fe
0.99 0.50 0.50
Sn
0.51 0.00 0.50
Sn
0.99 0.50 1.00
O
0.03 0.64 0.75
O
0.19 0.19 0.94
O
0.20 0.19 0.56
O
0.30 0.69 0.06
O
0.31 0.69 0.44
O
0.47 0.14 0.25
O
0.55 0.90 0.75
O
0.73 0.28 0.57
O
0.71 0.28 0.94
O
0.79 0.78 0.44
O
0.77 0.78 0.07
O
0.95 0.40 0.25 | 2.162 | -0.807611 | 0.117366 | 0.003421 | 0.003421 | 0.02621 | 0.048999 | 0.060394 | 0.071788 | 0.094577 | 0.117366 |
mb-mp-gap-000053 | data_Ca2Cu9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08
_cell_length_b 5.19
_cell_length_c 16.4
_cell_angle_alpha 98.1
_cell_angle_beta 90.02
_cell_angle_gamma 107.35
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Cu9O13
_chemical_formula_sum 'Ca2 Cu9 O13'
_cell_volume 247.12
_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
Ca Ca0 1 0.22 0.43 0.23 1.0
Ca Ca1 1 0.78 0.57 0.77 1.0
Cu Cu2 1 0.5 0.0 0.5 1.0
Cu Cu3 1 0.65 0.29 0.04 1.0
Cu Cu4 1 0.35 0.71 0.96 1.0
Cu Cu5 1 0.75 0.5 0.42 1.0
Cu Cu6 1 0.25 0.5 0.58 1.0
Cu Cu7 1 0.94 0.88 0.12 1.0
Cu Cu8 1 0.06 0.12 0.88 1.0
Cu Cu9 1 1.0 0.99 0.34 1.0
Cu Cu10 1 0.0 0.01 0.66 1.0
O O11 1 0.0 0.0 0.0 1.0
O O12 1 0.88 0.77 0.23 1.0
O O13 1 0.12 0.23 0.77 1.0
O O14 1 0.3 0.6 0.07 1.0
O O15 1 0.7 0.4 0.93 1.0
O O16 1 0.58 0.16 0.14 1.0
O O17 1 0.42 0.84 0.86 1.0
O O18 1 0.63 0.26 0.32 1.0
O O19 1 0.37 0.74 0.68 1.0
O O20 1 0.39 0.78 0.39 1.0
O O21 1 0.61 0.22 0.61 1.0
O O22 1 0.13 0.27 0.47 1.0
O O23 1 0.87 0.73 0.53 1.0
| data_Ca2Cu9O13
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.9
_cell_length_b 3.08
_cell_length_c 16.4
_cell_angle_alpha 90.0
_cell_angle_beta 98.5
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ca2Cu9O13
_chemical_formula_sum 'Ca4 Cu18 O26'
_cell_volume 494.25
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, 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
Ca Ca0 4 0.22 0.0 0.23 1.0
Cu Cu1 4 0.0 0.0 0.66 1.0
Cu Cu2 4 0.06 0.0 0.88 1.0
Cu Cu3 4 0.15 0.5 0.04 1.0
Cu Cu4 4 0.25 0.0 0.58 1.0
Cu Cu5 2 0.0 0.5 0.5 1.0
O O6 4 0.08 0.5 0.14 1.0
O O7 4 0.11 0.5 0.61 1.0
O O8 4 0.12 0.0 0.77 1.0
O O9 4 0.13 0.5 0.32 1.0
O O10 4 0.13 0.0 0.47 1.0
O O11 4 0.2 0.5 0.93 1.0
O O12 2 0.0 0.0 0.0 1.0
| Ca
Ca 1 9.0
Cu 2 4.9 1 32
Cu 1 3.5 3 124 2 140
Cu 2 3.5 3 146 1 108
Cu 3 3.0 1 36 2 -34
Cu 6 3.0 3 61 2 -36
Cu 4 3.0 1 63 6 -83
Cu 5 3.0 2 63 7 83
Cu 6 3.0 1 64 8 29
Cu 7 3.0 3 62 2 -55
O 4 2.1 1 89 8 -142
O 8 1.9 10 25 1 -32
O 9 1.9 11 25 2 32
O 8 2.1 4 47 1 -65
O 9 2.1 5 47 2 65
O 4 1.9 1 42 12 -86
O 5 1.9 2 42 16 175
O 6 1.9 1 42 17 -26
O 7 1.9 2 42 18 26
O 10 2.1 6 48 1 68
O 3 2.0 11 42 7 59
O 7 1.9 3 45 6 57
O 6 1.9 7 46 21 87 | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O 3.08 5.19 16.4 98 90 107 | P-1
O (1a) O1[Cu]2[Cu]3[Cu]2[Cu]2[Cu]1[Cu]32
Cu (1f) [O][Cu]([O])([O])([O])([O])[O]
O (2i) [Cu]O[Cu].[Ca]=[Ca]
O (2i) [Cu][Ca][Ca][Cu]O[Cu]
O (2i) [Cu][Ca][Ca][Cu]O[Cu]
O (2i) [Cu][Cu]1[Cu]2[Cu]1O[Cu]2
O (2i) [Cu][Cu]1[Cu]2[Cu]1O[Cu]2
O (2i) [Cu][Cu][Cu]1[Cu]2[Cu]1O[Cu]2
Ca (2i) [O][Ca][O].[O].[O].[O].[O].[O].[O]
Cu (2i) [O][Cu]([O])([O])([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])([O])([O])[O]
Cu (2i) [O][Cu]([O])([O])([O])([O])[O] | Ca2Cu9O13 | Ca Ca Cu Cu Cu Cu Cu Cu Cu Cu Cu O O O O O O O O O O O O O 0 16 - o o 0 16 o o o 0 18 - o o 0 18 o o o 0 12 - o o 0 12 o o o 1 13 o o o 1 13 + o o 1 19 o o o 1 19 + o o 1 17 o o o 1 17 + o o 2 23 - - o 2 23 o - o 2 22 o o o 2 22 + o o 2 21 o o o 2 20 o - o 3 11 o o o 3 11 + o o 3 16 o o o 3 15 o o - 3 14 o o o 3 14 + o o 4 15 - o o 4 15 o o o 4 11 o + + 4 11 + + + 4 14 o o + 4 17 o o o 5 22 o o o 5 22 + o o 5 20 o o o 5 20 + o o 5 18 o o o 5 23 o o o 6 22 o o o 6 21 - o o 6 21 o o o 6 23 - o o 6 23 o o o 6 19 o o o 7 14 o o o 7 14 + o o 7 16 o + o 7 16 + + o 7 12 o o o 7 11 + + o 8 17 - - o 8 17 o - o 8 11 o o + 8 13 o o o 8 15 - o o 8 15 o o o 9 20 o o o 9 20 + o o 9 18 o + o 9 18 + + o 9 22 + + o 9 12 o o o 10 19 - - o 10 19 o - o 10 21 - o o 10 21 o o o 10 13 o o o 10 23 - - o | 3.1 5.2 16.4
98 90 107
Ca
0.22 0.43 0.23
Ca
0.78 0.57 0.77
Cu
0.50 0.00 0.50
Cu
0.65 0.29 0.04
Cu
0.35 0.71 0.96
Cu
0.75 0.50 0.42
Cu
0.25 0.50 0.58
Cu
0.94 0.88 0.12
Cu
0.06 0.12 0.88
Cu
1.00 0.99 0.34
Cu
0.00 0.01 0.66
O
0.00 0.00 0.00
O
0.88 0.77 0.23
O
0.12 0.23 0.77
O
0.30 0.60 0.07
O
0.70 0.40 0.93
O
0.58 0.16 0.14
O
0.42 0.84 0.86
O
0.63 0.26 0.32
O
0.37 0.74 0.68
O
0.39 0.78 0.39
O
0.61 0.22 0.61
O
0.13 0.27 0.47
O
0.87 0.73 0.53 | 1.301 | -1.63416 | -0.378711 | -0.058854 | -0.058854 | -0.122825 | -0.186797 | -0.218782 | -0.250768 | -0.314739 | -0.378711 |
mb-mp-gap-000056 | data_MgTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89
_cell_length_b 7.92
_cell_length_c 8.05
_cell_angle_alpha 90.94
_cell_angle_beta 79.43
_cell_angle_gamma 100.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiO2
_chemical_formula_sum 'Mg4 Ti4 O8'
_cell_volume 178.14
_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
Mg Mg0 1 0.37 0.04 0.33 1.0
Mg Mg1 1 0.63 0.94 0.7 1.0
Mg Mg2 1 0.32 0.74 0.12 1.0
Mg Mg3 1 0.67 0.24 0.91 1.0
Ti Ti4 1 0.38 0.33 0.6 1.0
Ti Ti5 1 0.08 0.38 0.26 1.0
Ti Ti6 1 0.92 0.6 0.77 1.0
Ti Ti7 1 0.62 0.65 0.43 1.0
O O8 1 0.12 0.79 0.57 1.0
O O9 1 0.3 0.42 0.84 1.0
O O10 1 0.7 0.56 0.18 1.0
O O11 1 0.88 0.19 0.45 1.0
O O12 1 0.17 0.11 0.77 1.0
O O13 1 0.55 0.23 0.16 1.0
O O14 1 0.82 0.87 0.25 1.0
O O15 1 0.44 0.75 0.87 1.0
| data_MgTiO2
_symmetry_space_group_name_H-M P-1
_cell_length_a 2.89
_cell_length_b 7.92
_cell_length_c 8.04
_cell_angle_alpha 87.2
_cell_angle_beta 79.86
_cell_angle_gamma 79.53
_symmetry_Int_Tables_number 2
_chemical_formula_structural MgTiO2
_chemical_formula_sum 'Mg4 Ti4 O8'
_cell_volume 178.14
_cell_formula_units_Z 4
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
Mg Mg0 2 0.32 0.05 0.81 1.0
Mg Mg1 2 0.43 0.25 0.39 1.0
Ti Ti2 2 0.04 0.34 0.08 1.0
Ti Ti3 2 0.32 0.61 0.26 1.0
O O4 2 0.06 0.12 0.26 1.0
O O5 2 0.13 0.57 0.67 1.0
O O6 2 0.3 0.24 0.64 1.0
O O7 2 0.32 0.8 0.06 1.0
| Mg
Mg 1 7.7
Mg 2 5.1 1 50
Mg 1 5.1 2 50 3 180
Ti 4 2.9 1 34 2 14
Ti 3 3.0 5 33 1 28
Ti 5 2.9 4 62 2 17
Ti 5 2.8 6 59 3 -4
O 2 2.1 8 43 7 -121
O 7 2.1 4 45 5 57
O 6 2.0 3 45 8 -57
O 1 2.1 5 43 4 -60
O 4 2.1 5 49 10 112
O 1 2.0 6 41 11 -43
O 3 2.1 8 49 11 -112
O 2 2.0 7 41 10 43 | Mg Mg Mg Mg Ti Ti Ti Ti O O O O O O O O | Mg Mg Mg Mg Ti Ti Ti Ti O O O O O O O O 2.89 7.92 8.05 90 79 100 | P-1
O (2i) O1[Mg][Mg][Mg][Mg]1.[Ti]
O (2i) O1[Ti@]23[Ti@]1(O2)[Ti]13[Mg][Mg]1
O (2i) [Mg]1[Ti]2[Ti]1[Ti]2.[Mg]1[Mg]O1
O (2i) [Mg]O[Mg].[Ti][Ti]
Mg (2i) [O][Mg][O].[O].[O].[O]
Mg (2i) [O][Mg][O].[O].[O].[O].[O]
Ti (2i) [O][Ti]([O])([O])([O])[O]
Ti (2i) [Ti]O[Ti]1([O])([O])([Ti])O[Ti]1 | Mg4O8Ti4 | Mg Mg Mg Mg Ti Ti Ti Ti O O O O O O O O 0 14 - - o 0 14 o - o 0 11 - o o 0 11 o o o 0 13 o o o 1 8 o o o 1 8 + o o 1 15 o o o 1 12 o + o 1 12 + + o 2 10 - o o 2 10 o o o 2 14 - o o 2 14 o o o 2 15 o o - 3 12 o o o 3 12 + o o 3 13 o o + 3 9 o o o 3 9 + o o 4 11 - o o 4 11 o o o 4 12 o o o 4 9 o o o 5 13 - o o 5 13 o o o 5 11 - o o 5 10 - o o 5 10 o o o 6 9 o o o 6 9 + o o 6 15 o o o 6 15 + o o 6 8 + o o 7 8 o o o 7 8 + o o 7 10 o o o 7 14 o o o | 2.9 7.9 8.0
90 79 100
Mg
0.37 0.04 0.33
Mg
0.63 0.94 0.70
Mg
0.32 0.74 0.12
Mg
0.67 0.24 0.91
Ti
0.38 0.33 0.60
Ti
0.08 0.38 0.26
Ti
0.92 0.60 0.77
Ti
0.62 0.65 0.43
O
0.12 0.79 0.57
O
0.30 0.42 0.84
O
0.70 0.56 0.18
O
0.88 0.19 0.45
O
0.17 0.11 0.77
O
0.55 0.23 0.16
O
0.82 0.87 0.25
O
0.44 0.75 0.87 | 0.992 | -0.870443 | -0.556745 | -0.001313 | -0.001313 | -0.112399 | -0.223486 | -0.279029 | -0.334572 | -0.445659 | -0.556745 |
mb-mp-gap-000057 | data_Zn2Cr9O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08
_cell_length_b 5.81
_cell_length_c 16.94
_cell_angle_alpha 98.55
_cell_angle_beta 87.11
_cell_angle_gamma 116.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2Cr9O13
_chemical_formula_sum 'Zn2 Cr9 O13'
_cell_volume 268.75
_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
Zn Zn0 1 0.98 0.46 0.23 1.0
Zn Zn1 1 0.02 0.54 0.77 1.0
Cr Cr2 1 0.5 0.0 0.5 1.0
Cr Cr3 1 0.67 0.28 0.04 1.0
Cr Cr4 1 0.33 0.72 0.96 1.0
Cr Cr5 1 0.74 0.51 0.42 1.0
Cr Cr6 1 0.26 0.49 0.58 1.0
Cr Cr7 1 0.87 0.87 0.12 1.0
Cr Cr8 1 0.13 0.13 0.88 1.0
Cr Cr9 1 1.0 1.0 0.33 1.0
Cr Cr10 1 0.0 0.0 0.67 1.0
O O11 1 0.0 0.0 0.0 1.0
O O12 1 0.69 0.71 0.22 1.0
O O13 1 0.31 0.29 0.78 1.0
O O14 1 0.21 0.64 0.07 1.0
O O15 1 0.79 0.36 0.93 1.0
O O16 1 0.58 0.13 0.15 1.0
O O17 1 0.42 0.87 0.85 1.0
O O18 1 0.71 0.25 0.32 1.0
O O19 1 0.29 0.75 0.68 1.0
O O20 1 0.34 0.81 0.39 1.0
O O21 1 0.66 0.19 0.61 1.0
O O22 1 0.2 0.24 0.48 1.0
O O23 1 0.8 0.76 0.52 1.0
| data_Zn2Cr9O13
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.08
_cell_length_b 5.24
_cell_length_c 16.94
_cell_angle_alpha 97.78
_cell_angle_beta 92.89
_cell_angle_gamma 95.53
_symmetry_Int_Tables_number 2
_chemical_formula_structural Zn2Cr9O13
_chemical_formula_sum 'Zn2 Cr9 O13'
_cell_volume 268.75
_cell_formula_units_Z 1
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
Zn Zn0 2 0.48 0.46 0.23 1.0
Cr Cr1 2 0.0 0.0 0.67 1.0
Cr Cr2 2 0.01 0.13 0.88 1.0
Cr Cr3 2 0.24 0.49 0.58 1.0
Cr Cr4 2 0.39 0.72 0.96 1.0
Cr Cr5 1 0.5 0.0 0.5 1.0
O O6 2 0.01 0.71 0.22 1.0
O O7 2 0.04 0.24 0.48 1.0
O O8 2 0.43 0.64 0.07 1.0
O O9 2 0.45 0.87 0.85 1.0
O O10 2 0.46 0.75 0.68 1.0
O O11 2 0.47 0.81 0.39 1.0
O O12 1 0.0 0.0 0.0 1.0
| Zn
Zn 1 9.6
Cr 1 5.5 2 32
Cr 1 3.2 3 136 2 -131
Cr 2 3.2 3 138 1 -130
Cr 3 3.2 1 32 4 -140
Cr 6 3.1 2 7 3 89
Cr 4 3.3 1 62 6 93
Cr 5 3.3 2 62 7 -93
Cr 6 3.2 1 63 8 -21
Cr 7 3.2 3 59 2 -16
O 4 2.1 1 124 8 -113
O 8 2.0 1 35 10 -38
O 9 2.0 2 35 11 38
O 8 2.0 13 91 4 63
O 9 2.0 14 91 5 -63
O 4 2.0 1 39 12 -38
O 5 2.0 2 39 14 126
O 1 2.0 6 37 17 -30
O 2 2.0 7 37 18 30
O 10 2.1 6 58 13 92
O 3 2.0 11 39 7 70
O 3 2.1 6 39 7 44
O 7 2.1 6 42 23 180 | Zn Zn Cr Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O | Zn Zn Cr Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O 3.08 5.81 16.94 98 87 116 | P-1
O (1a) O1[Cr]234[Cr@]56[Cr]781[Cr@@]2([Cr@]357)[Cr@]468
Cr (1f) [O][Cr]([O])([O])([O])([O])[O]
O (2i) [Cr]O[Cr].[Cr].[Zn]
O (2i) [Cr]O[Cr].[Cr][Cr]
O (2i) [Cr]O[Cr]12[Cr][Cr]([Cr]1)[Cr]2
O (2i) [Cr]O[Cr][Cr][Cr][Cr]
O (2i) [Cr]O[Zn].[Cr].[Zn]
O (2i) [Cr]O[Zn].[Cr][Cr]
Cr (2i) [O][Cr]([O])([O])([O])([O])[O]
Cr (2i) [O][Cr]([O])([O])([O])[O]
Cr (2i) [O][Cr]([O])([O])([O])[O].[O]
Cr (2i) [O][Cr]([O])([O])[O].[O].[O]
Zn (2i) [O][Zn]([O])([O])[O] | Cr9O13Zn2 | Zn Zn Cr Cr Cr Cr Cr Cr Cr Cr Cr O O O O O O O O O O O O O 0 16 o o o 0 18 o o o 0 12 o o o 0 12 + o o 1 13 - o o 1 13 o o o 1 19 o o o 1 17 o o o 2 20 o - o 2 23 - - o 2 23 o - o 2 22 o o o 2 22 + o o 2 21 o o o 3 11 o o o 3 11 + o o 3 16 o o o 3 15 o o - 3 14 + o o 4 15 - o o 4 14 o o + 4 17 o o o 4 11 o + + 4 11 + + + 5 22 o o o 5 23 o o o 5 18 o o o 5 20 + o o 6 21 - o o 6 19 o o o 6 22 o o o 6 23 o o o 7 14 o o o 7 14 + o o 7 12 o o o 7 16 o + o 7 16 + + o 7 11 + + o 8 17 - - o 8 17 o - o 8 11 o o + 8 15 - o o 8 15 o o o 8 13 o o o 9 12 o o o 9 20 o o o 9 20 + o o 9 18 o + o 9 18 + + o 10 19 - - o 10 19 o - o 10 21 - o o 10 21 o o o 10 13 o o o | 3.1 5.8 16.9
98 87 116
Zn
0.98 0.46 0.23
Zn
0.02 0.54 0.77
Cr
0.50 0.00 0.50
Cr
0.67 0.28 0.04
Cr
0.33 0.72 0.96
Cr
0.74 0.51 0.42
Cr
0.26 0.49 0.58
Cr
0.87 0.87 0.12
Cr
0.13 0.13 0.88
Cr
1.00 1.00 0.33
Cr
0.00 0.00 0.67
O
0.00 0.00 0.00
O
0.69 0.71 0.22
O
0.31 0.29 0.78
O
0.21 0.64 0.07
O
0.79 0.36 0.93
O
0.58 0.13 0.15
O
0.42 0.87 0.85
O
0.71 0.25 0.32
O
0.29 0.75 0.68
O
0.34 0.81 0.39
O
0.66 0.19 0.61
O
0.20 0.24 0.48
O
0.80 0.76 0.52 | 1.163 | -1.329159 | -0.458221 | -0.035874 | -0.035874 | -0.120344 | -0.204813 | -0.247048 | -0.289282 | -0.373752 | -0.458221 |
mb-mp-gap-000058 | data_Zn(BiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41
_cell_length_b 8.8
_cell_length_c 8.91
_cell_angle_alpha 69.85
_cell_angle_beta 78.36
_cell_angle_gamma 78.48
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(BiO2)4
_chemical_formula_sum 'Zn1 Bi4 O8'
_cell_volume 243.52
_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
Zn Zn0 1 0.3 0.19 0.22 1.0
Bi Bi1 1 0.64 0.15 0.57 1.0
Bi Bi2 1 0.13 0.55 0.2 1.0
Bi Bi3 1 0.86 0.45 0.85 1.0
Bi Bi4 1 0.36 0.81 0.49 1.0
O O5 1 0.88 0.64 0.61 1.0
O O6 1 0.46 0.33 0.78 1.0
O O7 1 0.53 0.68 0.27 1.0
O O8 1 0.15 0.31 0.39 1.0
O O9 1 0.19 0.97 0.65 1.0
O O10 1 0.8 0.3 0.1 1.0
O O11 1 0.81 0.03 0.36 1.0
O O12 1 0.25 0.58 0.92 1.0
| data_Zn(BiO2)4
_symmetry_space_group_name_H-M Cm
_cell_length_a 17.25
_cell_length_b 3.41
_cell_length_c 10.14
_cell_angle_alpha 90.0
_cell_angle_beta 125.31
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Zn(BiO2)4
_chemical_formula_sum 'Zn2 Bi8 O16'
_cell_volume 487.06
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, 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
Zn Zn0 2 0.29 0.0 0.78 1.0
Bi Bi1 2 0.12 0.0 0.8 1.0
Bi Bi2 2 0.14 0.5 0.43 1.0
Bi Bi3 2 0.35 0.0 0.51 1.0
Bi Bi4 2 0.35 0.5 0.15 1.0
O O5 2 0.02 0.5 0.73 1.0
O O6 2 0.15 0.0 0.61 1.0
O O7 2 0.19 0.0 0.35 1.0
O O8 2 0.25 0.0 0.08 1.0
O O9 2 0.3 0.5 0.9 1.0
O O10 2 0.3 0.5 0.64 1.0
O O11 2 0.37 0.5 0.39 1.0
O O12 2 0.45 0.0 0.22 1.0
| Zn
Bi 1 3.4
Bi 1 3.1 2 81
Bi 2 4.4 3 95 1 177
Bi 4 4.0 3 40 2 -179
O 4 2.2 5 26 2 95
O 4 2.2 2 28 6 105
O 3 2.2 5 29 6 -64
O 1 2.1 3 46 2 31
O 5 2.2 6 96 4 74
O 1 2.1 9 96 3 54
O 1 2.3 2 43 11 73
O 4 2.2 7 79 6 86 | Zn Bi Bi Bi Bi O O O O O O O O | Zn Bi Bi Bi Bi O O O O O O O O 3.41 8.8 8.91 69 78 78 | P1
O (1a) [Bi]O[Bi]([O])[O].[Bi]
O (1a) [Bi]O[Bi].[Bi]
O (1a) [Bi]O[Bi].[Bi]
O (1a) [Bi]O[Bi].[Bi]
Bi (1a) [O][Bi]([O])[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
Bi (1a) [O][Bi]([O])[O].[O].[O].[O]
O (1a) [O][Bi]O[Bi][O].[Bi]
Zn (1a) [O][Zn]([O])([O])([O])[O]
O (1a) [Zn]1O[Zn]O1.[Bi]
O (1a) [Zn]1O[Zn]O1.[Bi].[Bi].[Bi]
O (1a) [Zn]O[Bi].[Bi].[Bi] | Bi4O8Zn | Zn Bi Bi Bi Bi O O O O O O O O 0 11 - o o 0 11 o o o 0 10 - o o 0 10 o o o 0 8 o o o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 6 o o o 1 11 o o o 2 8 o o o 2 7 - o o 2 7 o o o 2 12 o o - 3 6 o o o 3 6 + o o 3 10 o o + 3 12 o o o 3 12 + o o 3 5 o o o 4 5 - o o 4 5 o o o 4 11 - + o 4 11 o + o 4 9 o o o 4 7 o o o 10 11 o o o | 3.4 8.8 8.9
69 78 78
Zn
0.30 0.19 0.22
Bi
0.64 0.15 0.57
Bi
0.13 0.55 0.20
Bi
0.86 0.45 0.85
Bi
0.36 0.81 0.49
O
0.88 0.64 0.61
O
0.46 0.33 0.78
O
0.53 0.68 0.27
O
0.15 0.31 0.39
O
0.19 0.97 0.65
O
0.80 0.30 0.10
O
0.81 0.03 0.36
O
0.25 0.58 0.92 | 2.676 | -0.474137 | 0.413514 | 0.028547 | 0.028547 | 0.10554 | 0.182533 | 0.22103 | 0.259527 | 0.33652 | 0.413514 |
mb-mp-gap-000059 | data_Sr2Cu2BiO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13
_cell_length_b 5.17
_cell_length_c 14.24
_cell_angle_alpha 100.5
_cell_angle_beta 100.23
_cell_angle_gamma 89.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Cu2BiO7
_chemical_formula_sum 'Sr4 Cu4 Bi2 O14'
_cell_volume 365.4
_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
Sr Sr0 1 0.34 0.36 0.72 1.0
Sr Sr1 1 0.62 0.64 0.28 1.0
Sr Sr2 1 0.84 0.86 0.72 1.0
Sr Sr3 1 0.12 0.14 0.28 1.0
Cu Cu4 1 0.92 0.44 0.88 1.0
Cu Cu5 1 0.04 0.56 0.12 1.0
Cu Cu6 1 0.42 0.94 0.88 1.0
Cu Cu7 1 0.54 0.06 0.12 1.0
Bi Bi8 1 0.25 0.74 0.5 1.0
Bi Bi9 1 0.75 0.26 0.5 1.0
O O10 1 0.18 0.32 0.5 1.0
O O11 1 0.68 0.68 0.5 1.0
O O12 1 0.15 0.18 0.85 1.0
O O13 1 0.31 0.82 0.15 1.0
O O14 1 0.65 0.18 0.85 1.0
O O15 1 0.81 0.83 0.15 1.0
O O16 1 0.65 0.67 0.85 1.0
O O17 1 0.81 0.33 0.15 1.0
O O18 1 0.15 0.68 0.85 1.0
O O19 1 0.31 0.32 0.15 1.0
O O20 1 0.3 0.84 0.66 1.0
O O21 1 0.65 0.16 0.34 1.0
O O22 1 0.8 0.32 0.66 1.0
O O23 1 0.15 0.68 0.34 1.0
| data_Sr2Cu2BiO7
_symmetry_space_group_name_H-M Ima2
_cell_length_a 27.54
_cell_length_b 5.17
_cell_length_c 5.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Sr2Cu2BiO7
_chemical_formula_sum 'Sr8 Cu8 Bi4 O28'
_cell_volume 730.81
_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+1/2, y, z'
4 'x+1/2, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Sr Sr0 8 0.14 0.5 0.48 1.0
Cu Cu1 8 0.06 0.5 0.98 1.0
Bi Bi2 4 0.25 0.51 0.0 1.0
O O3 8 0.08 0.25 0.73 1.0
O O4 8 0.08 0.75 0.73 1.0
O O5 8 0.17 0.01 0.47 1.0
O O6 4 0.25 0.57 0.43 1.0
| Sr
Sr 1 7.0
Sr 1 3.6 2 59
Sr 2 3.6 1 59 3 180
Cu 1 3.4 3 58 4 140
Cu 2 3.4 4 58 3 -141
Cu 3 3.4 1 58 5 -79
Cu 4 3.4 2 58 6 79
Bi 3 3.9 2 39 1 -44
Bi 9 3.6 3 64 2 53
O 9 2.2 10 56 1 -58
O 10 2.2 9 36 3 -60
O 1 2.6 5 85 7 -87
O 6 1.9 2 49 8 -124
O 5 1.9 13 27 1 -97
O 14 2.6 2 60 6 -136
O 7 1.9 5 13 3 40
O 8 1.9 2 48 16 37
O 7 1.9 1 48 17 -135
O 8 1.9 6 13 2 40
O 9 2.2 3 43 1 55
O 10 2.2 4 38 2 -56
O 10 2.2 1 38 3 56
O 9 2.2 2 43 4 -55 | Sr Sr Sr Sr Cu Cu Cu Cu Bi Bi O O O O O O O O O O O O O O | Sr Sr Sr Sr Cu Cu Cu Cu Bi Bi O O O O O O O O O O O O O O 5.13 5.17 14.24 100 100 89 | Cc
Bi (2a) [O][Bi]([O])[O].[O].[O].[O]
Cu (2a) [O][Cu]([O])([O])[O]
Cu (2a) [O][Cu]([O])([O])[O]
Sr (2a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
Sr (2a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]
O (2a) [Sr]1O[Cu]2O[Sr]O[Cu](O1)O2
O (2a) [Sr]1O[Cu]2O[Sr]O[Cu](O1)O2
O (2a) [Sr]1O[Cu]2O[Sr]O[Cu](O1)O2
O (2a) [Sr]1O[Cu]2O[Sr]O[Cu](O1)O2
O (2a) [Sr][Bi]O[Bi].[Sr].[Bi].[Bi]
O (2a) [Sr][Sr][Sr][Sr]O[Bi]
O (2a) [Sr][Sr][Sr][Sr]O[Bi] | Bi2Cu4O14Sr4 | Sr Sr Sr Sr Cu Cu Cu Cu Bi Bi O O O O O O O O O O O O O O 0 10 o o o 0 20 o - o 0 20 o o o 0 22 - o o 0 22 o o o 0 12 o o o 0 18 o o o 0 14 o o o 0 16 o o o 1 19 o o o 1 13 o o o 1 23 o o o 1 23 + o o 1 17 o o o 1 21 o o o 1 21 o + o 1 15 o o o 1 11 o o o 2 22 o o o 2 22 o + o 2 20 o o o 2 20 + o o 2 11 o o o 2 16 o o o 2 14 o + o 2 18 + o o 2 12 + + o 3 15 - - o 3 17 - o o 3 21 - o o 3 21 o o o 3 13 o - o 3 23 o - o 3 23 o o o 3 19 o o o 3 10 o o o 4 14 o o o 4 16 o o o 4 12 + o o 4 18 + o o 5 17 - o o 5 15 - o o 5 19 o o o 5 13 o o o 5 23 o o o 6 18 o o o 6 12 o + o 6 16 o o o 6 14 o + o 7 13 o - o 7 19 o o o 7 15 o - o 7 17 o o o 7 21 o o o 8 23 o o o 8 10 o o o 8 11 o o o 8 20 o o o 9 21 o o o 9 11 o o o 9 10 + o o 9 22 o o o | 5.1 5.2 14.2
100 100 89
Sr
0.34 0.36 0.72
Sr
0.62 0.64 0.28
Sr
0.84 0.86 0.72
Sr
0.12 0.14 0.28
Cu
0.92 0.44 0.88
Cu
0.04 0.56 0.12
Cu
0.42 0.94 0.88
Cu
0.54 0.06 0.12
Bi
0.25 0.74 0.50
Bi
0.75 0.26 0.50
O
0.18 0.32 0.50
O
0.68 0.68 0.50
O
0.15 0.18 0.85
O
0.31 0.82 0.15
O
0.65 0.18 0.85
O
0.81 0.83 0.15
O
0.65 0.67 0.85
O
0.81 0.33 0.15
O
0.15 0.68 0.85
O
0.31 0.32 0.15
O
0.30 0.84 0.66
O
0.65 0.16 0.34
O
0.80 0.32 0.66
O
0.15 0.68 0.34 | 2.836 | -1.296328 | 0.5057 | -0.0334 | -0.0334 | 0.07442 | 0.18224 | 0.23615 | 0.29006 | 0.39788 | 0.5057 |
mb-mp-gap-000061 | data_Ca2SbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21
_cell_length_b 7.16
_cell_length_c 8.31
_cell_angle_alpha 92.17
_cell_angle_beta 133.0
_cell_angle_gamma 123.15
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SbWO6
_chemical_formula_sum 'Ca2 Sb1 W1 O6'
_cell_volume 167.65
_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
Ca Ca0 1 0.09 0.67 0.33 1.0
Ca Ca1 1 0.93 0.6 0.68 1.0
Sb Sb2 1 0.03 0.07 0.5 1.0
W W3 1 0.99 0.95 0.99 1.0
O O4 1 0.23 0.08 0.37 1.0
O O5 1 0.71 0.79 0.63 1.0
O O6 1 0.5 0.36 0.21 1.0
O O7 1 0.5 0.88 0.79 1.0
O O8 1 0.47 0.95 0.18 1.0
O O9 1 0.58 0.51 0.84 1.0
| data_Ca2SbWO6
_symmetry_space_group_name_H-M P1
_cell_length_a 5.66
_cell_length_b 5.95
_cell_length_c 6.1
_cell_angle_alpha 72.95
_cell_angle_beta 66.06
_cell_angle_gamma 64.62
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SbWO6
_chemical_formula_sum 'Ca2 Sb1 W1 O6'
_cell_volume 167.65
_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
Ca Ca0 1 0.25 0.35 0.08 1.0
Ca Ca1 1 0.76 0.91 0.65 1.0
Sb Sb2 1 0.53 0.54 0.43 1.0
W W3 1 1.0 0.96 0.04 1.0
O O4 1 0.08 0.7 0.84 1.0
O O5 1 0.29 0.07 0.85 1.0
O O6 1 0.29 0.66 0.23 1.0
O O7 1 0.71 0.17 0.91 1.0
O O8 1 0.73 0.78 0.33 1.0
O O9 1 0.86 0.21 0.29 1.0
| Ca
Ca 1 4.3
Sb 2 3.6 1 70
W 2 3.2 1 49 3 -83
O 3 2.1 2 40 4 168
O 4 2.0 2 43 1 -20
O 2 2.4 5 73 6 -93
O 4 1.9 1 45 6 -179
O 1 3.2 6 78 7 -65
O 3 2.0 4 17 6 164 | Ca Ca Sb W O O O O O O | Ca Ca Sb W O O O O O O 6.21 7.16 8.31 92 133 123 | P1
O (1a) [Ca]O[W].[Ca]
O (1a) [Ca]O[W].[Ca].[Sb]
O (1a) [Ca][W]O[Ca]
Ca (1a) [O][Ca][O].[O].[O].[O]
Ca (1a) [O][Ca][O].[O].[O].[O]
Sb (1a) [O][Sb]([O])[O]
O (1a) [O][W@@]1([Ca])O[Sb][Ca]1
O (1a) [O][W](O[Sb])[Ca]
W (1a) [O][W]([O])([O])([O])([O])[O]
O (1a) [Sb]O[W]([Ca])([O])[O] | Ca2O6SbW | Ca Ca Sb W O O O O O O 0 9 - o - 0 6 - o o 0 4 o + o 0 5 o o o 0 7 o o o 1 6 o o o 1 4 o o o 1 5 o o o 1 7 + o o 1 8 + o + 2 8 - - o 2 9 o o o 2 4 o o o 3 5 o o o 3 7 o o o 3 8 + o + 3 9 o o o 3 6 + + + 3 4 + + + | 6.2 7.2 8.3
92 132 123
Ca
0.09 0.67 0.33
Ca
0.93 0.60 0.68
Sb
0.03 0.07 0.50
W
0.99 0.95 0.99
O
0.23 0.08 0.37
O
0.71 0.79 0.63
O
0.50 0.36 0.21
O
0.50 0.88 0.79
O
0.47 0.95 0.18
O
0.58 0.51 0.84 | 1.352 | -0.495604 | -0.349326 | 0.026929 | 0.026929 | -0.048322 | -0.123573 | -0.161199 | -0.198824 | -0.274075 | -0.349326 |
mb-mp-gap-000062 | data_Ca(AgO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34
_cell_length_b 5.62
_cell_length_c 10.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 107.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(AgO2)2
_chemical_formula_sum 'Ca2 Ag4 O8'
_cell_volume 179.1
_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
Ca Ca0 1 0.39 0.78 0.75 1.0
Ca Ca1 1 0.61 0.22 0.25 1.0
Ag Ag2 1 0.87 0.74 0.07 1.0
Ag Ag3 1 0.13 0.26 0.93 1.0
Ag Ag4 1 0.87 0.74 0.43 1.0
Ag Ag5 1 0.13 0.26 0.57 1.0
O O6 1 0.22 0.44 0.39 1.0
O O7 1 0.78 0.56 0.61 1.0
O O8 1 0.78 0.56 0.89 1.0
O O9 1 0.22 0.44 0.11 1.0
O O10 1 0.96 0.92 0.25 1.0
O O11 1 0.04 0.08 0.75 1.0
O O12 1 0.5 0.0 0.0 1.0
O O13 1 0.5 0.0 0.5 1.0
| data_Ca(AgO2)2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.34
_cell_length_b 10.73
_cell_length_c 10.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Ca(AgO2)2
_chemical_formula_sum 'Ca4 Ag8 O16'
_cell_volume 358.2
_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, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 '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
Ca Ca0 4 0.0 0.39 0.75 1.0
Ag Ag1 8 0.0 0.13 0.57 1.0
O O2 8 0.0 0.22 0.11 1.0
O O3 4 0.0 0.04 0.75 1.0
O O4 4 0.0 0.5 0.0 1.0
| Ca
Ca 1 6.1
Ag 2 3.3 1 92
Ag 1 3.3 2 92 3 -180
Ag 2 3.3 3 66 1 -16
Ag 1 3.3 5 57 4 -33
O 6 2.1 5 44 2 -52
O 5 2.1 6 44 1 52
O 4 2.3 1 48 8 64
O 3 2.3 2 48 7 -64
O 3 2.0 5 28 7 134
O 4 2.0 6 28 8 -134
O 2 2.8 10 73 3 -96
O 6 2.3 2 50 12 4 | Ca Ca Ag Ag Ag Ag O O O O O O O O | Ca Ca Ag Ag Ag Ag O O O O O O O O 3.34 5.62 10.01 90 90 107 | Cmcm
O (2b) [Ca][Ag]1[Ca][Ag][Ag]O[Ag]1
O (2c) [Ag]O[Ag].[Ca][Ca]
Ca (2c) [O][Ca][O].[O].[O].[O].[O].[O].[O]
O (4f) [Ag][Ca]O[Ca][Ag]O[Ag]
Ag (4f) [O][Ag]([O])([O])([O])([O])[O] | Ag4Ca2O8 | Ca Ca Ag Ag Ag Ag O O O O O O O O 0 7 - o o 0 7 o o o 0 8 - o o 0 8 o o o 0 13 o + o 0 12 o + + 0 11 o + o 0 11 + + o 1 10 - - o 1 10 o - o 1 9 o o o 1 9 + o o 1 6 o o o 1 6 + o o 1 12 o o o 1 13 o o o 2 9 o o o 2 9 + o o 2 12 o + o 2 12 + + o 2 8 o o - 2 10 o o o 3 11 o o o 3 12 - o + 3 12 o o + 3 8 - o o 3 8 o o o 3 9 o o + 4 6 o o o 4 6 + o o 4 13 o + o 4 13 + + o 4 7 o o o 4 10 o o o 5 13 - o o 5 13 o o o 5 11 o o o 5 6 o o o 5 7 - o o 5 7 o o o | 3.3 5.6 10.0
90 90 107
Ca
0.39 0.78 0.75
Ca
0.61 0.22 0.25
Ag
0.87 0.74 0.07
Ag
0.13 0.26 0.93
Ag
0.87 0.74 0.43
Ag
0.13 0.26 0.57
O
0.22 0.44 0.39
O
0.78 0.56 0.61
O
0.78 0.56 0.89
O
0.22 0.44 0.11
O
0.96 0.92 0.25
O
0.04 0.08 0.75
O
0.50 0.00 0.00
O
0.50 0.00 0.50 | 1.1 | -0.550056 | -0.494519 | 0.022826 | 0.022826 | -0.080643 | -0.184112 | -0.235846 | -0.287581 | -0.39105 | -0.494519 |
mb-mp-gap-000063 | data_Sr3CaCr2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98
_cell_length_b 3.98
_cell_length_c 14.41
_cell_angle_alpha 97.95
_cell_angle_beta 97.95
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3CaCr2S2O5
_chemical_formula_sum 'Sr3 Ca1 Cr2 S2 O5'
_cell_volume 224.23
_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
Sr Sr0 1 0.5 0.5 0.0 1.0
Sr Sr1 1 0.63 0.63 0.26 1.0
Sr Sr2 1 0.37 0.37 0.74 1.0
Ca Ca3 1 0.75 0.25 0.5 1.0
Cr Cr4 1 0.07 0.07 0.14 1.0
Cr Cr5 1 0.93 0.93 0.86 1.0
S S6 1 0.18 0.18 0.37 1.0
S S7 1 0.82 0.82 0.63 1.0
O O8 1 0.08 0.58 0.15 1.0
O O9 1 0.58 0.08 0.15 1.0
O O10 1 0.92 0.42 0.85 1.0
O O11 1 0.42 0.92 0.85 1.0
O O12 1 0.0 0.0 0.0 1.0
| data_Sr3CaCr2S2O5
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 3.98
_cell_length_b 3.98
_cell_length_c 28.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 119
_chemical_formula_structural Sr3CaCr2S2O5
_chemical_formula_sum 'Sr6 Ca2 Cr4 S4 O10'
_cell_volume 448.46
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+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
Sr Sr0 4 0.0 0.0 0.37 1.0
Sr Sr1 2 0.0 0.0 0.5 1.0
Ca Ca2 2 0.0 0.5 0.25 1.0
Cr Cr3 4 0.0 0.0 0.07 1.0
S S4 4 0.0 0.0 0.18 1.0
O O5 4 0.0 0.5 0.08 1.0
O O6 4 0.0 0.5 0.58 1.0
O O7 2 0.0 0.0 0.0 1.0
| Sr
Sr 1 3.7
Sr 2 7.3 1 157
Ca 2 3.9 3 21 1 -90
Cr 2 3.3 1 58 4 -45
Cr 3 3.3 4 99 2 -93
S 4 2.7 2 54 5 -27
S 4 2.7 3 54 6 -27
O 5 2.0 2 49 1 -68
O 5 2.0 2 49 9 137
O 6 2.0 3 49 8 -112
O 6 2.0 3 49 11 -137
O 5 1.9 1 56 9 125 | Sr Sr Sr Ca Cr Cr S S O O O O O | Sr Sr Sr Ca Cr Cr S S O O O O O 3.98 3.98 14.41 97 97 90 | I-4m2
O (1a) [Cr]O[Cr]
Sr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Ca (1c) [S][Ca][S].[S].[S]
S (2e) [Ca]S123([Ca])[Sr][Cr]([Sr]1)([Sr]2)[Sr]3
Cr (2e) [O][Cr]([O])([O])([O])[O]
Sr (2e) [O][Sr][O].[O].[O].[S].[S].[S].[S]
O (2f) O1[Cr]2[Sr][Cr]1[Sr]2
O (2f) O1[Cr]2[Sr][Cr]1[Sr]2 | CaCr2O5S2Sr3 | Sr Sr Sr Ca Cr Cr S S O O O O O 0 11 o - - 0 11 o o - 0 10 - o - 0 10 o o - 0 5 - - - 0 5 - o - 0 5 o - - 0 5 o o - 0 12 o o o 0 12 o + o 0 12 + o o 0 12 + + o 0 4 o o o 0 4 o + o 0 4 + o o 0 4 + + o 0 8 o o o 0 8 + o o 0 9 o o o 0 9 o + o 1 9 o o o 1 9 o + o 1 8 o o o 1 8 + o o 1 6 + + o 1 6 + o o 1 6 o + o 1 6 o o o 2 10 - o o 2 10 o o o 2 11 o - o 2 11 o o o 2 7 o o o 2 7 o - o 2 7 - o o 2 7 - - o 3 6 o o o 3 6 + o o 3 7 o - o 3 7 o o o 4 12 o o o 4 8 o o o 4 8 o - o 4 9 - o o 4 9 o o o 4 6 o o o 5 11 o o o 5 11 + o o 5 10 o + o 5 10 o o o 5 12 + + + 5 7 o o o | 4.0 4.0 14.4
97 97 90
Sr
0.50 0.50 0.00
Sr
0.63 0.63 0.26
Sr
0.37 0.37 0.74
Ca
0.75 0.25 0.50
Cr
0.07 0.07 0.14
Cr
0.93 0.93 0.86
S
0.18 0.18 0.37
S
0.82 0.82 0.63
O
0.08 0.58 0.15
O
0.58 0.08 0.15
O
0.92 0.42 0.85
O
0.42 0.92 0.85
O
0.00 0.00 0.00 | 1.821 | -0.494903 | -0.079106 | 0.026982 | 0.026982 | 0.005764 | -0.015453 | -0.026062 | -0.036671 | -0.057888 | -0.079106 |
mb-mp-gap-000064 | data_Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46
_cell_length_b 2.52
_cell_length_c 4.18
_cell_angle_alpha 89.7
_cell_angle_beta 107.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu
_chemical_formula_sum Cu2
_cell_volume 24.78
_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
Cu Cu0 1 0.87 0.75 0.73 1.0
Cu Cu1 1 0.13 0.25 0.27 1.0
| data_Cu
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 2.46
_cell_length_b 7.99
_cell_length_c 2.52
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Cu
_chemical_formula_sum Cu4
_cell_volume 49.56
_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, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 '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
Cu Cu0 4 0.0 0.13 0.75 1.0
| Cu
Cu 1 2.5 | Cu Cu | Cu Cu 2.46 2.52 4.18 89 107 90 | C2/m
Cu (2i) [Cu]12[Cu]3[Cu]4562[Cu@@]21[Cu@]17[Cu@]82[Cu]5[Cu@@]28[Cu@]34[Cu@]72[Cu]61 | Cu2 | Cu Cu 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 o + o 0 0 + o o 1 1 o + o 1 1 + o o | 2.5 2.5 4.2
89 107 90
Cu
0.87 0.75 0.73
Cu
0.13 0.25 0.27 | 0.01 | -0.028227 | -1.122537 | 0.062143 | 0.062143 | -0.174793 | -0.411729 | -0.530197 | -0.648665 | -0.885601 | -1.122537 |
mb-mp-gap-000067 | data_DyMnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12
_cell_length_b 7.13
_cell_length_c 7.11
_cell_angle_alpha 120.08
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMnGa
_chemical_formula_sum 'Dy3 Mn3 Ga3'
_cell_volume 180.79
_cell_formula_units_Z 3
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
Dy Dy0 1 0.5 0.59 0.0 1.0
Dy Dy1 1 0.5 0.41 0.41 1.0
Dy Dy2 1 0.5 0.0 0.59 1.0
Mn Mn3 1 0.0 0.24 0.0 1.0
Mn Mn4 1 0.0 0.76 0.76 1.0
Mn Mn5 1 0.0 1.0 0.24 1.0
Ga Ga6 1 0.0 0.33 0.67 1.0
Ga Ga7 1 0.0 0.67 0.33 1.0
Ga Ga8 1 0.5 1.0 0.0 1.0
| data_DyMnGa
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.11
_cell_length_b 7.11
_cell_length_c 4.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural DyMnGa
_chemical_formula_sum 'Dy3 Mn3 Ga3'
_cell_volume 180.49
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -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
Dy Dy0 3 0.0 0.41 0.5 1.0
Mn Mn1 3 0.0 0.76 0.0 1.0
Ga Ga2 2 0.33 0.67 0.0 1.0
Ga Ga3 1 0.0 0.0 0.5 1.0
| Dy
Dy 1 3.7
Dy 2 3.7 1 154
Mn 1 3.2 2 56 3 51
Mn 2 3.2 4 95 1 99
Mn 1 3.3 5 63 4 112
Ga 5 2.8 2 59 3 -22
Ga 5 2.8 6 30 4 0
Ga 6 2.7 1 58 8 168 | Dy Dy Dy Mn Mn Mn Ga Ga Ga | Dy Dy Dy Mn Mn Mn Ga Ga Ga 4.12 7.13 7.11 120 90 90 | Amm2
Mn (1a) [Ga]12[Mn]3456[Mn]7891[Mn]1%10%1123([Ga]47)[Ga]2[Dy]347%10[Dy]6[Dy]5[Dy]%1127([Dy]8[Dy]93)[Ga]14
Ga (1b) [Ga]12[Mn]345[Mn@@]67[Mn@]83[Dy@@]35[Mn]591[Mn]123[Mn@@]9([Dy@@]465)[Dy@@]781
Dy (1b) [Mn]1[Ga]2[Mn]3[Mn]4[Ga]1[Dy]152[Ga]2[Mn]5[Ga]1[Mn]([Ga]34)[Mn]2
Mn (2d) [Ga]12[Dy@]34[Dy@]51[Mn]1673[Mn]389%10%112[Dy]2%124[Dy]53([Ga]82)[Dy]2[Mn]7%11([Ga]19)([Ga]6%10)[Dy]%122
Ga (2d) [Ga]12[Mn]345[Dy]678[Mn]9%102[Dy]236[Dy]364[Mn]4%111[Dy]573[Dy]8%10%11[Dy]9264
Dy (2e) [Mn]1[Mn]2[Ga]3[Mn]4[Mn]3[Ga]3[Dy]56([Ga]1[Mn][Ga]25)[Mn]3[Ga]46 | Dy3Ga3Mn3 | Dy Dy Dy Mn Mn Mn Ga Ga Ga 0 6 o o - 0 6 + o - 0 3 o o o 0 3 + o o 0 4 o o - 0 4 + o - 0 7 o o o 0 7 + o o 0 5 o o o 0 5 + o o 0 8 o o o 1 3 o o o 1 3 + o o 1 6 o o o 1 6 + o o 1 5 o - o 1 5 + - o 1 7 o o o 1 7 + o o 1 4 o o o 1 4 + o o 1 8 o - o 2 7 o - o 2 7 + - o 2 5 o - o 2 5 + - o 2 4 o - o 2 4 + - o 2 6 o o o 2 6 + o o 2 3 o o + 2 3 + o + 2 8 o - + 3 8 - - o 3 8 o - o 3 5 o - o 3 4 o - - 3 6 o o - 3 7 o o o 4 8 - o + 4 8 o o + 4 7 o o o 4 6 o o o 4 5 o o + 5 8 - o o 5 8 o o o 5 7 o o o 5 6 o + o | 4.1 7.1 7.1
120 90 90
Dy
0.50 0.59 0.00
Dy
0.50 0.41 0.41
Dy
0.50 0.00 0.59
Mn
0.00 0.24 0.00
Mn
0.00 0.76 0.76
Mn
0.00 1.00 0.24
Ga
0.00 0.33 0.67
Ga
0.00 0.67 0.33
Ga
0.50 1.00 0.00 | 1.305 | -0.077064 | -0.376406 | 0.058463 | 0.058463 | -0.02851 | -0.115484 | -0.158971 | -0.202458 | -0.289432 | -0.376406 |
mb-mp-gap-000068 | data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 7.02
_cell_angle_alpha 117.17
_cell_angle_beta 117.18
_cell_angle_gamma 89.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K4 Mn4 O8'
_cell_volume 220.66
_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
K K0 1 1.0 1.0 1.0 1.0
K K1 1 0.5 1.0 1.0 1.0
K K2 1 0.5 0.5 0.5 1.0
K K3 1 0.5 1.0 0.5 1.0
Mn Mn4 1 1.0 0.5 1.0 1.0
Mn Mn5 1 0.0 0.0 0.5 1.0
Mn Mn6 1 1.0 0.5 0.5 1.0
Mn Mn7 1 0.5 0.5 1.0 1.0
O O8 1 0.19 0.75 0.49 1.0
O O9 1 0.75 0.7 0.01 1.0
O O10 1 0.75 0.31 0.01 1.0
O O11 1 0.8 0.74 0.49 1.0
O O12 1 0.24 0.3 0.99 1.0
O O13 1 0.81 0.25 0.51 1.0
O O14 1 0.2 0.25 0.51 1.0
O O15 1 0.24 0.69 0.99 1.0
| data_KMnO2
_symmetry_space_group_name_H-M I4_1/amd
_cell_length_a 6.41
_cell_length_b 6.41
_cell_length_c 10.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 141
_chemical_formula_structural KMnO2
_chemical_formula_sum 'K8 Mn8 O16'
_cell_volume 441.32
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x+1/2, z+1/4'
3 '-x+1/2, -y+1/2, z+1/2'
4 'y+1/2, -x, z+3/4'
5 'x, -y+1/2, -z+1/4'
6 '-y, -x, -z'
7 '-x+1/2, y, -z+3/4'
8 'y+1/2, x+1/2, -z+1/2'
9 '-x, -y+1/2, -z+1/4'
10 'y, -x, -z'
11 'x+1/2, y, -z+3/4'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x, y, z'
14 'y, x+1/2, z+1/4'
15 'x+1/2, -y+1/2, z+1/2'
16 '-y+1/2, -x, z+3/4'
17 'x+1/2, y+1/2, z+1/2'
18 '-y+1/2, x, z+3/4'
19 '-x, -y, z'
20 'y, -x+1/2, z+1/4'
21 'x+1/2, -y, -z+3/4'
22 '-y+1/2, -x+1/2, -z+1/2'
23 '-x, y+1/2, -z+1/4'
24 'y, x, -z'
25 '-x+1/2, -y, -z+3/4'
26 'y+1/2, -x+1/2, -z+1/2'
27 'x, y+1/2, -z+1/4'
28 '-y, x, -z'
29 '-x+1/2, y+1/2, z+1/2'
30 'y+1/2, x, z+3/4'
31 'x, -y, z'
32 '-y, -x+1/2, z+1/4'
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
K K0 8 0.0 0.25 0.12 1.0
Mn Mn1 8 0.0 0.25 0.62 1.0
O O2 16 0.0 0.19 0.38 1.0
| K
K 1 3.2
K 1 3.5 2 63
K 3 3.2 1 63 2 75
Mn 1 3.2 3 63 2 105
Mn 3 4.5 5 90 2 -90
Mn 3 3.2 5 63 1 75
Mn 5 3.2 2 45 6 -30
O 3 2.5 4 51 2 61
O 7 3.9 4 59 3 127
O 10 2.5 7 43 3 -90
O 7 2.0 4 8 3 169
O 8 2.0 6 49 2 117
O 7 2.0 3 53 5 57
O 6 2.0 3 8 8 78
O 8 2.0 13 75 2 0 | K K K K Mn Mn Mn Mn O O O O O O O O | K K K K Mn Mn Mn Mn O O O O O O O O 6.41 6.41 7.02 117 117 89 | I-4m2
O (4i) [K][Mn]1O[Mn](O1)[K].[K].[Mn]
O (4i) [K][Mn]1O[Mn]O1.[K][K].[Mn]
K (4i) [O][K].[O].[O].[O].[O].[O]
Mn (4i) [O][Mn]([O])([O])[O].[O].[O] | K4Mn4O8 | K K K K Mn Mn Mn Mn O O O O O O O O 0 11 o o o 0 9 o o + 0 10 o + + 0 15 + o o 0 12 + + o 0 14 + + + 1 8 o o o 1 15 o o o 1 12 o + o 1 9 o o + 1 10 o + + 1 13 o + + 2 12 o o - 2 14 o o o 2 8 o o o 2 13 o o o 2 11 o o o 2 9 o o + 3 15 o o - 3 8 o o o 3 14 o + o 3 11 o o o 3 13 o + o 3 10 o + + 4 10 o o + 4 9 o o + 4 12 + o o 4 15 + o o 5 11 - - o 5 13 - o o 5 8 o - o 5 14 o o o 6 13 o o o 6 11 o o o 6 14 + o o 6 8 + o o 7 12 o o o 7 15 o o o 7 10 o o + 7 9 o o + 8 11 - o o 9 10 o o o 12 15 o o o 13 14 + o o | 6.4 6.4 7.0
117 117 89
K
1.00 1.00 1.00
K
0.50 1.00 1.00
K
0.50 0.50 0.50
K
0.50 1.00 0.50
Mn
1.00 0.50 1.00
Mn
0.00 0.00 0.50
Mn
1.00 0.50 0.50
Mn
0.50 0.50 1.00
O
0.19 0.75 0.49
O
0.75 0.70 0.01
O
0.75 0.31 0.01
O
0.80 0.74 0.49
O
0.24 0.30 0.99
O
0.81 0.25 0.51
O
0.20 0.25 0.51
O
0.24 0.69 0.99 | 0.672 | -0.537554 | -0.741117 | 0.023768 | 0.023768 | -0.129209 | -0.282186 | -0.358674 | -0.435163 | -0.58814 | -0.741117 |
mb-mp-gap-000069 | data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.4
_cell_length_b 6.65
_cell_length_c 6.65
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce2 Se4'
_cell_volume 194.74
_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
Ce Ce0 1 0.5 0.5 0.5 1.0
Ce Ce1 1 0.0 0.0 0.0 1.0
Se Se2 1 0.5 0.19 0.81 1.0
Se Se3 1 0.5 0.81 0.19 1.0
Se Se4 1 0.0 0.31 0.31 1.0
Se Se5 1 0.0 0.69 0.69 1.0
| data_CeSe2
_symmetry_space_group_name_H-M P4_2/mnm
_cell_length_a 6.65
_cell_length_b 6.65
_cell_length_c 4.4
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 136
_chemical_formula_structural CeSe2
_chemical_formula_sum 'Ce2 Se4'
_cell_volume 194.74
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y+1/2, x+1/2, z+1/2'
4 'y+1/2, -x+1/2, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y+1/2, -x+1/2, z+1/2'
8 '-y+1/2, x+1/2, -z+1/2'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, z+1/2'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x+1/2, y+1/2, -z+1/2'
14 'x+1/2, -y+1/2, z+1/2'
15 'y, x, -z'
16 '-y, -x, 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
Ce Ce0 2 0.0 0.0 0.0 1.0
Se Se1 4 0.19 0.81 0.5 1.0
| Ce
Ce 1 5.2
Se 1 2.9 2 90
Se 1 2.9 3 180 2 100
Se 1 2.9 2 25 3 -90
Se 1 2.9 5 79 4 90 | Ce Ce Se Se Se Se | Ce Ce Se Se Se Se 4.4 6.65 6.65 90 90 90 | P4_2/mnm
Ce (2a) [Se][Ce]([Se])([Se])([Se])([Se])[Se]
Se (4f) [Ce][Se][Ce].[Ce] | Ce2Se4 | Ce Ce Se Se Se Se 0 4 o o o 0 4 + o o 0 5 o o o 0 5 + o o 0 2 o o o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - 1 5 o - - 1 4 o o o | 4.4 6.7 6.7
90 90 90
Ce
0.50 0.50 0.50
Ce
0.00 0.00 0.00
Se
0.50 0.19 0.81
Se
0.50 0.81 0.19
Se
0.00 0.31 0.31
Se
0.00 0.69 0.69 | 1.19 | -0.042618 | -0.442665 | 0.061059 | 0.061059 | -0.039686 | -0.140431 | -0.190803 | -0.241175 | -0.34192 | -0.442665 |
mb-mp-gap-000073 | data_Sr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 17.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg
_chemical_formula_sum 'Sr4 Mg2'
_cell_volume 272.71
_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
Sr Sr0 1 0.33 0.67 0.9 1.0
Sr Sr1 1 0.33 0.67 0.6 1.0
Sr Sr2 1 0.67 0.33 0.4 1.0
Sr Sr3 1 0.67 0.33 0.1 1.0
Mg Mg4 1 0.67 0.33 0.75 1.0
Mg Mg5 1 0.33 0.67 0.25 1.0
| data_Sr2Mg
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 17.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Sr2Mg
_chemical_formula_sum 'Sr4 Mg2'
_cell_volume 272.71
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, 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
Sr Sr0 4 0.33 0.67 0.9 1.0
Mg Mg1 2 0.33 0.67 0.25 1.0
| Sr
Sr 1 5.2
Sr 2 4.3 1 145
Sr 3 5.2 2 145 1 180
Mg 1 3.6 2 43 3 0
Mg 4 3.6 3 43 2 0 | Sr Sr Sr Sr Mg Mg | Sr Sr Sr Sr Mg Mg 4.26 4.26 17.39 90 90 120 | P6_3/mmc
Mg (2c) [Sr]1[Mg][Sr][Mg]1.[Sr]1[Mg][Sr][Mg]1.[Sr]1[Mg][Sr][Mg]1.[Mg]
Sr (4f) [Sr]1[Sr][Mg]1.[Sr]1[Sr][Sr]1.[Sr][Mg][Sr][Mg][Sr].[Sr][Sr] | Mg2Sr4 | Sr Sr Sr Sr Mg Mg 0 4 - o o 0 4 o o o 0 4 o + o 0 3 - o + 0 3 o o + 0 3 o + + 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - o o 1 2 o o o 1 2 o + o 1 4 - o o 1 4 o o o 1 4 o + o 1 1 + + o 1 1 o + o 1 1 + o o 2 5 o - o 2 5 o o o 2 5 + o o 2 2 + + o 2 2 o + o 2 2 + o o 3 5 o - o 3 5 o o o 3 5 + o o 3 3 + + o 3 3 o + o 3 3 + o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o | 4.3 4.3 17.4
90 90 119
Sr
0.33 0.67 0.90
Sr
0.33 0.67 0.60
Sr
0.67 0.33 0.40
Sr
0.67 0.33 0.10
Mg
0.67 0.33 0.75
Mg
0.33 0.67 0.25 | 1.162 | -0.010676 | -0.458797 | 0.063465 | 0.063465 | -0.040987 | -0.14544 | -0.197666 | -0.249892 | -0.354345 | -0.458797 |
mb-mp-gap-000074 | data_Sr2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 17.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg
_chemical_formula_sum 'Sr4 Mg2'
_cell_volume 272.74
_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
Sr Sr0 1 0.33 0.67 0.0 1.0
Sr Sr1 1 0.67 0.33 0.8 1.0
Sr Sr2 1 0.67 0.33 0.5 1.0
Sr Sr3 1 0.67 0.33 0.2 1.0
Mg Mg4 1 0.33 0.67 0.65 1.0
Mg Mg5 1 0.33 0.67 0.35 1.0
| data_Sr2Mg
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 4.26
_cell_length_b 4.26
_cell_length_c 17.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural Sr2Mg
_chemical_formula_sum 'Sr4 Mg2'
_cell_volume 272.74
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
Sr Sr0 2 0.67 0.33 0.8 1.0
Sr Sr1 1 0.33 0.67 0.0 1.0
Sr Sr2 1 0.67 0.33 0.5 1.0
Mg Mg3 2 0.33 0.67 0.65 1.0
| Sr
Sr 1 14.1
Sr 2 5.2 1 10
Sr 1 4.3 3 19 2 180
Mg 3 3.6 2 43 4 0
Mg 3 3.6 4 43 5 0 | Sr Sr Sr Sr Mg Mg | Sr Sr Sr Sr Mg Mg 4.26 4.26 17.38 90 90 120 | P-6m2
Sr (1c) [Sr]1[Sr][Sr][Sr]1.[Sr]1[Sr][Sr][Sr]1.[Sr]1[Sr][Sr][Sr]1.[Sr]
Sr (1f) [Sr]1[Mg][Sr][Mg]1.[Sr]1[Mg][Sr][Mg]1.[Sr]1[Mg][Sr][Mg]1.[Sr]
Mg (2h) [Sr]1[Mg][Sr][Mg]1.[Mg][Sr][Mg][Sr][Mg][Sr][Mg][Sr][Mg]
Sr (2i) [Mg]1[Sr][Sr][Sr]1.[Sr][Sr][Sr][Mg][Sr][Mg][Sr][Sr][Sr] | Mg2Sr4 | Sr Sr Sr Sr Mg Mg 0 1 - o - 0 1 o o - 0 1 o + - 0 3 - o o 0 3 o o o 0 3 o + o 0 0 + + o 0 0 o + o 0 0 + o o 1 4 o - o 1 4 o o o 1 4 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 5 o - o 2 5 o o o 2 5 + o o 2 4 o - o 2 4 o o o 2 4 + o o 2 2 + + o 2 2 o + o 2 2 + o o 3 5 o - o 3 5 o o o 3 5 + o o 3 3 + + o 3 3 o + o 3 3 + o o 4 4 + + o 4 4 o + o 4 4 + o o 5 5 + + o 5 5 o + o 5 5 + o o | 4.3 4.3 17.4
90 90 119
Sr
0.33 0.67 0.00
Sr
0.67 0.33 0.80
Sr
0.67 0.33 0.50
Sr
0.67 0.33 0.20
Mg
0.33 0.67 0.65
Mg
0.33 0.67 0.35 | 1.162 | -0.009557 | -0.458797 | 0.06355 | 0.06355 | -0.04092 | -0.145389 | -0.197624 | -0.249859 | -0.354328 | -0.458797 |
mb-mp-gap-000076 | data_MgBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06
_cell_length_b 6.05
_cell_length_c 5.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi2
_chemical_formula_sum 'Mg4 Bi8'
_cell_volume 346.36
_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
Mg Mg0 1 0.0 0.66 0.75 1.0
Mg Mg1 1 0.0 0.34 0.25 1.0
Mg Mg2 1 0.5 0.16 0.75 1.0
Mg Mg3 1 0.5 0.84 0.25 1.0
Bi Bi4 1 0.16 0.17 0.75 1.0
Bi Bi5 1 0.34 0.67 0.75 1.0
Bi Bi6 1 0.16 0.83 0.25 1.0
Bi Bi7 1 0.34 0.33 0.25 1.0
Bi Bi8 1 0.66 0.67 0.75 1.0
Bi Bi9 1 0.84 0.17 0.75 1.0
Bi Bi10 1 0.66 0.33 0.25 1.0
Bi Bi11 1 0.84 0.83 0.25 1.0
| data_MgBi2
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 10.06
_cell_length_b 6.05
_cell_length_c 5.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural MgBi2
_chemical_formula_sum 'Mg4 Bi8'
_cell_volume 346.36
_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, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 '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
Mg Mg0 4 0.0 0.34 0.25 1.0
Bi Bi1 8 0.16 0.17 0.75 1.0
| Mg
Mg 1 3.5
Mg 1 5.9 2 73
Mg 3 5.0 2 65 1 -82
Bi 1 3.4 3 30 2 59
Bi 1 3.4 4 31 3 41
Bi 2 3.4 4 30 1 59
Bi 2 3.4 3 31 4 41
Bi 6 3.2 4 62 3 57
Bi 3 3.4 9 61 8 124
Bi 8 3.2 3 62 4 57
Bi 4 3.4 9 61 11 -71 | Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi Bi Bi | Mg Mg Mg Mg Bi Bi Bi Bi Bi Bi Bi Bi 10.06 6.05 5.69 90 90 90 | Cmcm
Mg (4c) [Bi][Bi].[Bi][Bi].[Bi][Bi].[Bi][Bi].[Mg].[Mg].[Mg].[Bi].[Bi]
Bi (8g) [Bi][Bi].[Mg].[Mg].[Mg].[Mg].[Mg].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi] | Bi8Mg4 | Bi Bi Bi Bi Mg Mg 0 4 o + - 0 4 o o o 0 4 o o - 0 5 o o o 0 5 - o o 0 1 o o o 0 1 o o - 0 1 o - o 0 2 o + - 0 2 - + - 0 3 o o - 0 3 - o - 1 4 o + o 1 4 o + - 1 4 o o o 1 2 o + o 1 2 - + o 1 3 o + - 1 3 - + - 1 5 o o o 1 5 - o o 2 4 + o o 2 4 o o o 2 5 o o o 2 5 o - + 2 5 o - o 2 3 o o o 2 3 o o - 2 3 o - o 3 5 o o + 3 5 o o o 3 5 o - + 3 4 + o o 3 4 o o o 4 5 o o o 4 5 - o o | 10.1 6.1 5.7
90 90 90
Mg
0.00 0.66 0.75
Mg
0.00 0.34 0.25
Mg
0.50 0.16 0.75
Mg
0.50 0.84 0.25
Bi
0.16 0.17 0.75
Bi
0.34 0.67 0.75
Bi
0.16 0.83 0.25
Bi
0.34 0.33 0.25
Bi
0.66 0.67 0.75
Bi
0.84 0.17 0.75
Bi
0.66 0.33 0.25
Bi
0.84 0.83 0.25 | 4.588 | -0.035191 | 1.515138 | 0.061618 | 0.061618 | 0.352322 | 0.643026 | 0.788378 | 0.93373 | 1.224434 | 1.515138 |
mb-mp-gap-000077 | data_YMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 11.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y2 Mg2'
_cell_volume 113.68
_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
Y Y0 1 0.67 0.33 0.87 1.0
Y Y1 1 0.33 0.67 0.13 1.0
Mg Mg2 1 0.33 0.67 0.62 1.0
Mg Mg3 1 0.67 0.33 0.38 1.0
| data_YMg
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 11.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural YMg
_chemical_formula_sum 'Y2 Mg2'
_cell_volume 113.68
_cell_formula_units_Z 2
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
Y Y0 2 0.33 0.67 0.13 1.0
Mg Mg1 2 0.33 0.67 0.62 1.0
| Y
Y 1 8.6
Mg 1 3.5 2 21
Mg 3 3.3 2 37 1 0 | Y Y Mg Mg | Y Y Mg Mg 3.42 3.42 11.24 90 90 120 | P-3m1
Y (2d) [Mg]1[Y]234[Y]561[Y]12[Y]27[Y]896[Y]6%1045[Y]453[Y]12[Y]65([Mg]4)[Y]78%10[Mg]9
Mg (2d) [Mg][Y]1([Mg])[Y]2([Y]1([Mg]2)([Mg])[Mg])([Mg])[Mg].[Mg].[Mg].[Mg] | Mg2Y2 | Y Y Mg Mg 0 2 o - o 0 2 o o o 0 2 + o o 0 1 o - + 0 1 o o + 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 3 - o o 1 3 o o o 1 3 o + o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 - o o 2 3 o o o 2 3 o + o 2 2 + + o 2 2 o + o 2 2 + o o 3 3 + + o 3 3 o + o 3 3 + o o | 3.4 3.4 11.2
90 90 119
Y
0.67 0.33 0.87
Y
0.33 0.67 0.13
Mg
0.33 0.67 0.62
Mg
0.67 0.33 0.38 | 0.366 | -0.010174 | -0.917423 | 0.063503 | 0.063503 | -0.132682 | -0.328867 | -0.42696 | -0.525053 | -0.721238 | -0.917423 |
mb-mp-gap-000078 | data_Er(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79
_cell_length_b 3.79
_cell_length_c 7.09
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(BC)2
_chemical_formula_sum 'Er2 B4 C4'
_cell_volume 101.82
_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
Er Er0 1 0.0 0.0 0.75 1.0
Er Er1 1 0.0 0.0 0.25 1.0
B B2 1 0.22 0.5 0.0 1.0
B B3 1 0.78 0.5 0.0 1.0
B B4 1 0.5 0.22 0.5 1.0
B B5 1 0.5 0.78 0.5 1.0
C C6 1 0.5 0.19 0.0 1.0
C C7 1 0.5 0.81 0.0 1.0
C C8 1 0.81 0.5 0.5 1.0
C C9 1 0.19 0.5 0.5 1.0
| data_Er(BC)2
_symmetry_space_group_name_H-M P4_2/mmc
_cell_length_a 3.79
_cell_length_b 3.79
_cell_length_c 7.09
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 131
_chemical_formula_structural Er(BC)2
_chemical_formula_sum 'Er2 B4 C4'
_cell_volume 101.82
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z+1/2'
4 'y, -x, -z+1/2'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z+1/2'
8 '-y, x, -z+1/2'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z+1/2'
16 '-y, -x, 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
Er Er0 2 0.0 0.0 0.25 1.0
B B1 4 0.22 0.5 0.0 1.0
C C2 4 0.19 0.5 0.5 1.0
| Er
Er 1 3.5
B 2 2.7 1 131
B 3 2.2 2 107 1 74
B 1 2.7 2 49 4 -9
B 5 2.2 4 74 3 -85
C 3 1.6 4 48 2 -43
C 3 1.6 4 48 7 180
C 5 1.6 6 48 4 73
C 5 1.6 6 48 9 180 | Er Er B B B B C C C C | Er Er B B B B C C C C 3.79 3.79 7.09 90 90 90 | P4_2/mmc
Er (2e) B1=[C][C]=BB=[C][C]=B1.[Er][C]1[B]B=[C][C]=BB=[C]1
C (4k) [B][C]([C])[B]
B (4m) [B]B([C])[C] | C4B4Er2 | Er Er B B B B C C C C 0 8 - - o 0 8 - o o 0 5 - - o 0 5 o - o 0 7 - - + 0 7 o - + 0 3 - - + 0 3 - o + 0 4 - o o 0 4 o o o 0 6 - o + 0 6 o o + 0 9 o - o 0 9 o o o 0 2 o - + 0 2 o o + 1 7 - - o 1 7 o - o 1 3 - - o 1 3 - o o 1 8 - - o 1 8 - o o 1 5 - - o 1 5 o - o 1 6 - o o 1 6 o o o 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 9 o - o 1 9 o o o 2 3 - o o 2 6 o o o 2 7 o o o 3 6 o o o 3 7 o o o 4 9 o o o 4 5 o - o 4 8 o o o 5 9 o o o 5 8 o o o 6 7 o - o 8 9 + o o | 3.8 3.8 7.1
90 90 90
Er
0.00 0.00 0.75
Er
0.00 0.00 0.25
B
0.22 0.50 0.00
B
0.78 0.50 0.00
B
0.50 0.22 0.50
B
0.50 0.78 0.50
C
0.50 0.19 0.00
C
0.50 0.81 0.00
C
0.81 0.50 0.50
C
0.19 0.50 0.50 | 1.154 | -1.923914 | -0.463407 | -0.080685 | -0.080685 | -0.157229 | -0.233774 | -0.272046 | -0.310318 | -0.386862 | -0.463407 |
mb-mp-gap-000080 | data_HfTe3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27
_cell_length_b 9.62
_cell_length_c 13.24
_cell_angle_alpha 77.83
_cell_angle_beta 80.87
_cell_angle_gamma 54.84
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTe3Se8
_chemical_formula_sum 'Hf2 Te6 Se16'
_cell_volume 739.49
_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
Hf Hf0 1 0.35 0.76 0.0 1.0
Hf Hf1 1 0.65 0.24 1.0 1.0
Te Te2 1 0.39 0.67 0.61 1.0
Te Te3 1 0.07 0.86 0.28 1.0
Te Te4 1 0.93 0.14 0.72 1.0
Te Te5 1 0.03 0.46 0.18 1.0
Te Te6 1 0.61 0.33 0.39 1.0
Te Te7 1 0.97 0.54 0.82 1.0
Se Se8 1 0.46 0.79 0.16 1.0
Se Se9 1 0.03 0.23 0.35 1.0
Se Se10 1 0.53 0.31 0.59 1.0
Se Se11 1 0.95 0.41 0.66 1.0
Se Se12 1 0.05 0.59 0.34 1.0
Se Se13 1 0.44 0.19 0.17 1.0
Se Se14 1 0.77 0.45 0.02 1.0
Se Se15 1 0.1 0.09 0.9 1.0
Se Se16 1 0.47 0.69 0.41 1.0
Se Se17 1 0.56 0.81 0.83 1.0
Se Se18 1 0.73 0.0 0.43 1.0
Se Se19 1 0.27 1.0 0.57 1.0
Se Se20 1 0.9 0.91 0.1 1.0
Se Se21 1 0.97 0.77 0.65 1.0
Se Se22 1 0.23 0.55 0.98 1.0
Se Se23 1 0.54 0.21 0.84 1.0
| data_HfTe3Se8
_symmetry_space_group_name_H-M P-1
_cell_length_a 7.27
_cell_length_b 8.05
_cell_length_c 13.24
_cell_angle_alpha 96.23
_cell_angle_beta 99.13
_cell_angle_gamma 102.4
_symmetry_Int_Tables_number 2
_chemical_formula_structural HfTe3Se8
_chemical_formula_sum 'Hf2 Te6 Se16'
_cell_volume 739.49
_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
Hf Hf0 2 0.1 0.76 1.0 1.0
Te Te1 2 0.06 0.67 0.39 1.0
Te Te2 2 0.07 0.14 0.28 1.0
Te Te3 2 0.49 0.46 0.82 1.0
Se Se4 2 0.16 0.69 0.59 1.0
Se Se5 2 0.19 0.09 0.1 1.0
Se Se6 2 0.22 0.45 0.98 1.0
Se Se7 2 0.25 0.79 0.84 1.0
Se Se8 2 0.27 0.23 0.65 1.0
Se Se9 2 0.27 1.0 0.43 1.0
Se Se10 2 0.36 0.41 0.34 1.0
Se Se11 2 0.37 0.81 0.17 1.0
| Hf
Hf 1 13.1
Te 2 5.7 1 18
Te 1 4.0 3 27 2 124
Te 2 4.0 3 51 4 75
Te 4 4.5 1 67 3 -99
Te 3 4.2 4 59 5 0
Te 5 4.5 2 67 3 65
Se 1 2.5 4 45 7 -68
Se 6 2.7 7 76 4 -130
Se 7 2.6 5 35 3 -55
Se 5 2.7 8 34 3 55
Se 4 2.7 6 34 7 -55
Se 6 2.6 10 78 7 61
Se 1 2.8 9 82 14 -58
Se 2 5.4 11 62 5 -129
Se 3 2.6 4 35 7 55
Se 8 2.6 3 59 12 173
Se 7 2.7 11 84 14 -47
Se 3 2.7 17 84 18 47
Se 9 3.9 15 93 1 -117
Se 8 2.7 18 78 12 76
Se 2 2.8 18 59 3 -78
Se 2 2.5 5 45 11 28 | Hf Hf Te Te Te Te Te Te Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | Hf Hf Te Te Te Te Te Te Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 7.27 9.62 13.24 77 80 54 | P-1
Hf (2i) [Se][Hf]([Se])([Se])([Se])([Se])[Se]
Se (2i) [Se][Hf]([Se][Te])[Se][Hf]=[Se].[Te]
Se (2i) [Se][Hf][Se][Hf][Se].[Te].[Te]
Te (2i) [Se][Te][Se].[Se].[Se].[Se]
Te (2i) [Se][Te][Se].[Se].[Se].[Se].[Se]
Te (2i) [Se][Te][Se].[Se].[Se].[Se].[Se]
Se (2i) [Se][Te][Se][Hf][Se]
Se (2i) [Se][Te][Se][Hf][Se].[Te]
Se (2i) [Se][Te][Se][Te].[Se].[Se].[Te]
Se (2i) [Se][Te][Se][Te][Se].[Se].[Se]
Se (2i) [Se][Te][Se][Te][Se].[Te]
Se (2i) [Se][Te][Se][Te][Se].[Te] | Hf2Se16Te6 | Hf Hf Te Te Te Te Te Te Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 22 o o - 0 15 o + - 0 20 - o o 0 14 o o o 0 17 o o - 0 8 o o o 1 23 o o o 1 13 o o + 1 22 o o o 1 15 + o o 1 20 o - + 1 14 o o + 2 10 o o o 2 21 - o o 2 16 o o o 2 19 o o o 3 12 o o o 3 20 - o o 3 18 - + o 3 8 o o o 3 16 o o o 4 10 o o o 4 23 o o o 4 19 + - o 4 15 + o o 4 11 o o o 5 14 - o o 5 9 o o o 5 13 o o o 5 22 o o - 5 12 o o o 6 18 o o o 6 10 o o o 6 9 + o o 6 16 o o o 7 11 o o o 7 14 o o + 7 17 o o o 7 21 o o o 7 22 + o o 8 16 o o o 10 23 o o o 13 20 o - o 15 17 o - o | 7.3 9.6 13.2
77 80 54
Hf
0.35 0.76 0.00
Hf
0.65 0.24 1.00
Te
0.39 0.67 0.61
Te
0.07 0.86 0.28
Te
0.93 0.14 0.72
Te
0.03 0.46 0.18
Te
0.61 0.33 0.39
Te
0.97 0.54 0.82
Se
0.46 0.79 0.16
Se
0.03 0.23 0.35
Se
0.53 0.31 0.59
Se
0.95 0.41 0.66
Se
0.05 0.59 0.34
Se
0.44 0.19 0.17
Se
0.77 0.45 0.02
Se
0.10 0.09 0.90
Se
0.47 0.69 0.41
Se
0.56 0.81 0.83
Se
0.73 0.00 0.43
Se
0.27 1.00 0.57
Se
0.90 0.91 0.10
Se
0.97 0.77 0.65
Se
0.23 0.55 0.98
Se
0.54 0.21 0.84 | 7.188 | -0.247453 | 3.013163 | 0.045626 | 0.045626 | 0.639133 | 1.23264 | 1.529394 | 1.826148 | 2.419655 | 3.013163 |
mb-mp-gap-000081 | data_NaHfMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43
_cell_length_b 8.86
_cell_length_c 4.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 133.5
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHfMg6
_chemical_formula_sum 'Na1 Hf1 Mg6'
_cell_volume 188.24
_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
Na Na0 1 0.23 0.36 0.25 1.0
Hf Hf1 1 0.26 0.88 0.25 1.0
Mg Mg2 1 0.75 0.38 0.25 1.0
Mg Mg3 1 0.75 0.87 0.25 1.0
Mg Mg4 1 0.25 0.12 0.75 1.0
Mg Mg5 1 0.25 0.63 0.75 1.0
Mg Mg6 1 0.71 0.11 0.75 1.0
Mg Mg7 1 0.8 0.65 0.75 1.0
| data_NaHfMg6
_symmetry_space_group_name_H-M Amm2
_cell_length_a 4.55
_cell_length_b 8.86
_cell_length_c 9.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural NaHfMg6
_chemical_formula_sum 'Na2 Hf2 Mg12'
_cell_volume 376.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Na Na0 2 0.5 0.0 0.14 1.0
Hf Hf1 2 0.5 0.0 0.62 1.0
Mg Mg2 4 0.0 0.25 0.62 1.0
Mg Mg3 4 0.5 0.24 0.88 1.0
Mg Mg4 2 0.0 0.0 0.39 1.0
Mg Mg5 2 0.0 0.0 0.85 1.0
| Na
Hf 1 4.4
Mg 1 3.2 2 130
Mg 2 3.2 1 47 3 0
Mg 1 3.2 3 60 4 -125
Mg 2 3.1 1 46 4 -89
Mg 5 3.1 3 61 1 176
Mg 4 3.1 3 47 5 51 | Na Hf Mg Mg Mg Mg Mg Mg | Na Hf Mg Mg Mg Mg Mg Mg 6.43 8.86 4.55 90 90 133 | Amm2
Mg (1a) [Mg][Hf]1([Mg])[Mg][Mg][Mg]1.[Na][Mg][Na].[Mg][Hf][Mg].[Mg]
Mg (1a) [Na][Mg][Hf]1([Mg])[Mg][Mg][Mg]1.[Na][Mg][Hf][Mg].[Mg].[Mg]
Hf (1b) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg].[Mg].[Mg].[Mg].[Hf]
Na (1b) [Mg]1[Mg][Mg][Mg]1.[Na][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg].[Mg]
Mg (2d) [Hf][Mg][Mg][Mg][Hf].[Mg][Mg][Mg].[Na][Mg].[Na][Mg].[Mg]
Mg (2e) [Mg]1[Mg][Hf]21[Mg][Mg]2.[Mg]1[Mg][Hf]21[Mg][Mg]2.[Na].[Na].[Mg] | HfMg6Na | Na Hf Mg Mg Mg Mg Mg Mg 0 6 - o - 0 6 - o o 0 3 - - o 0 3 o o o 0 5 o o - 0 5 o o o 0 2 - o o 0 2 o o o 0 4 o o - 0 4 o o o 0 7 o o - 0 7 o o o 1 7 - o - 1 7 - o o 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o + o 1 4 o + - 1 4 o + o 1 5 o o - 1 5 o o o 1 6 o + - 1 6 o + o 2 4 o o - 2 4 o o o 2 7 o o - 2 7 o o o 2 6 o o - 2 6 o o o 2 5 + o - 2 5 + o o 3 5 o o - 3 5 o o o 3 6 o + - 3 6 o + o 3 7 o o - 3 7 o o o 3 4 + + - 3 4 + + o 4 6 - o o 4 6 o o o 4 7 - - o 4 7 o o o 5 6 - o o 5 6 o + o 5 7 - o o 5 7 o o o | 6.4 8.9 4.6
90 90 133
Na
0.23 0.36 0.25
Hf
0.26 0.88 0.25
Mg
0.75 0.38 0.25
Mg
0.75 0.87 0.25
Mg
0.25 0.12 0.75
Mg
0.25 0.63 0.75
Mg
0.71 0.11 0.75
Mg
0.80 0.65 0.75 | 0.768 | -0.034894 | -0.685806 | 0.061641 | 0.061641 | -0.087849 | -0.237338 | -0.312082 | -0.386827 | -0.536316 | -0.685806 |
mb-mp-gap-000082 | data_Mg2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.21
_cell_length_c 8.04
_cell_angle_alpha 108.89
_cell_angle_beta 109.27
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Mn2O5
_chemical_formula_sum 'Mg4 Mn4 O10'
_cell_volume 197.07
_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
Mg Mg0 1 0.59 0.12 0.24 1.0
Mg Mg1 1 0.34 0.88 0.76 1.0
Mg Mg2 1 0.09 0.62 0.24 1.0
Mg Mg3 1 0.84 0.38 0.76 1.0
Mn Mn4 1 0.02 0.0 0.0 1.0
Mn Mn5 1 0.52 0.5 0.0 1.0
Mn Mn6 1 0.2 0.23 0.5 1.0
Mn Mn7 1 0.7 0.77 0.5 1.0
O O8 1 0.22 0.22 0.91 1.0
O O9 1 0.31 0.78 0.09 1.0
O O10 1 0.72 0.19 0.91 1.0
O O11 1 0.81 0.81 0.09 1.0
O O12 1 0.21 0.26 0.25 1.0
O O13 1 0.96 0.74 0.75 1.0
O O14 1 0.71 0.49 0.25 1.0
O O15 1 0.46 0.51 0.75 1.0
O O16 1 0.81 0.15 0.5 1.0
O O17 1 0.31 0.85 0.5 1.0
| data_Mg2Mn2O5
_symmetry_space_group_name_H-M Ima2
_cell_length_a 14.26
_cell_length_b 5.21
_cell_length_c 5.31
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 46
_chemical_formula_structural Mg2Mn2O5
_chemical_formula_sum 'Mg8 Mn8 O20'
_cell_volume 394.14
_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+1/2, y, z'
4 'x+1/2, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -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
Mg Mg0 8 0.12 0.0 0.54 1.0
Mn Mn1 4 0.0 0.0 0.98 1.0
Mn Mn2 4 0.25 0.52 0.55 1.0
O O3 8 0.05 0.73 0.73 1.0
O O4 8 0.13 0.13 0.92 1.0
O O5 4 0.25 0.6 0.94 1.0
| Mg
Mg 1 5.2
Mg 2 3.7 1 45
Mg 1 3.7 2 45 3 180
Mn 1 2.9 3 55 4 137
Mn 1 3.1 3 60 5 94
Mn 3 3.3 2 56 1 48
Mn 2 3.1 3 54 4 47
O 7 3.3 4 76 2 -82
O 6 1.9 3 39 8 -93
O 4 2.1 9 36 7 -140
O 6 2.0 10 85 8 -75
O 5 1.9 3 38 7 -27
O 4 2.0 8 38 2 -94
O 6 1.9 1 38 8 27
O 2 2.0 7 38 4 -28
O 4 2.0 1 22 15 -118
O 2 2.0 3 22 8 43 | Mg Mg Mg Mg Mn Mn Mn Mn O O O O O O O O O O | Mg Mg Mg Mg Mn Mn Mn Mn O O O O O O O O O O 5.31 5.21 8.04 108 109 90 | Ima2
Mn (2a) [O][Mn]([O])([O])([O])([O])[O]
O (2b) [Mg]O[Mg].[Mn].[Mn]
Mn (2b) [O][Mn]([O])([O])[O]
O (4c) [Mg][Mn]O[Mg].[Mn]
O (4c) [Mn]O[Mn].[Mg].[Mg]
Mg (4c) [O][Mg][O].[O].[O].[O] | Mg4Mn4O10 | Mg Mg Mg Mg Mn Mn Mn Mn O O O O O O O O O O 0 9 o - o 0 12 o o o 0 11 o - o 0 14 o o o 0 16 o o o 1 17 o o o 1 13 - o o 1 8 o + o 1 15 o o o 1 10 o + o 2 14 - o o 2 11 - o o 2 12 o o o 2 9 o o o 2 17 o o o 3 16 o o o 3 10 o o o 3 15 o o o 3 8 + o o 3 13 o o o 4 13 - - - 4 11 - - o 4 10 - o - 4 9 o - o 4 8 o o - 4 12 o o o 5 8 o o - 5 15 o o - 5 9 o o o 5 10 o o - 5 14 o o o 5 11 o o o 6 16 - o o 6 17 o - o 6 12 o o o 6 15 o o o 7 17 o o o 7 14 o o o 7 13 o o o 7 16 o + o | 5.3 5.2 8.0
108 109 90
Mg
0.59 0.12 0.24
Mg
0.34 0.88 0.76
Mg
0.09 0.62 0.24
Mg
0.84 0.38 0.76
Mn
0.02 0.00 0.00
Mn
0.52 0.50 0.00
Mn
0.20 0.23 0.50
Mn
0.70 0.77 0.50
O
0.22 0.22 0.91
O
0.31 0.78 0.09
O
0.72 0.19 0.91
O
0.81 0.81 0.09
O
0.21 0.26 0.25
O
0.96 0.74 0.75
O
0.71 0.49 0.25
O
0.46 0.51 0.75
O
0.81 0.15 0.50
O
0.31 0.85 0.50 | 1.096 | -1.090649 | -0.496824 | -0.017904 | -0.017904 | -0.113688 | -0.209472 | -0.257364 | -0.305256 | -0.40104 | -0.496824 |
mb-mp-gap-000085 | data_ThO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78
_cell_length_b 6.18
_cell_length_c 7.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThO2
_chemical_formula_sum 'Th4 O8'
_cell_volume 167.2
_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
Th Th0 1 0.75 0.25 0.6 1.0
Th Th1 1 0.75 0.75 0.9 1.0
Th Th2 1 0.25 0.75 0.4 1.0
Th Th3 1 0.25 0.25 0.1 1.0
O O4 1 0.75 0.36 0.92 1.0
O O5 1 0.75 0.86 0.58 1.0
O O6 1 0.25 0.64 0.08 1.0
O O7 1 0.25 0.14 0.42 1.0
O O8 1 0.25 0.52 0.66 1.0
O O9 1 0.25 0.02 0.84 1.0
O O10 1 0.75 0.48 0.34 1.0
O O11 1 0.75 0.98 0.16 1.0
| data_ThO2
_symmetry_space_group_name_H-M Pnma
_cell_length_a 6.18
_cell_length_b 3.78
_cell_length_c 7.15
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ThO2
_chemical_formula_sum 'Th4 O8'
_cell_volume 167.2
_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+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, 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
Th Th0 4 0.25 0.25 0.9 1.0
O O1 4 0.02 0.25 0.16 1.0
O O2 4 0.14 0.25 0.58 1.0
| Th
Th 1 3.8
Th 1 3.9 2 64
Th 3 3.8 1 64 2 -180
O 2 2.4 1 39 3 147
O 3 2.4 2 33 1 -104
O 4 2.4 3 39 6 -108
O 1 2.4 4 33 3 104
O 3 2.3 1 39 5 -39
O 5 2.9 1 66 8 35
O 1 2.3 3 39 7 39
O 7 2.9 3 66 6 -35 | Th Th Th Th O O O O O O O O | Th Th Th Th O O O O O O O O 3.78 6.18 7.15 90 90 90 | Pnma
O (4c) O1[Th@]23O[Th@]41O[Th]15(O3)O[Th](O2)(O4)(O1)O5
O (4c) O1[Th]2O[Th]3O[Th]45O[Th]1O[Th](O2)(O3)(O4)O5
Th (4c) [O][Th]([O])([O])([O])([O])[O].[O].[O].[O] | O8Th4 | Th Th Th Th O O O O O O O O 0 7 o o o 0 7 + o o 0 8 o o o 0 8 + o o 0 5 o - o 0 10 o o o 0 4 o o o 0 9 + o o 0 9 o o o 1 6 o o + 1 6 + o + 1 9 o + o 1 9 + + o 1 4 o o o 1 5 o o o 1 11 o o + 1 8 + o o 1 8 o o o 2 10 - o o 2 10 o o o 2 5 - o o 2 5 o o o 2 6 o o o 2 8 o o o 2 7 o + o 2 11 o o o 2 11 - o o 3 11 - - o 3 11 o - o 3 4 - o - 3 4 o o - 3 9 o o - 3 7 o o o 3 6 o o o 3 10 o o o 3 10 - o o 4 9 o o o 4 9 + o o 4 8 o o o 4 8 + o o 4 6 o o + 4 6 + o + 4 11 o - + 4 10 o o + 5 8 o o o 5 8 + o o 5 7 o + o 5 7 + + o 5 9 o + o 5 9 + + o 5 10 o o o 5 11 o o o 6 10 - o o 6 10 o o o 6 11 - o o 6 11 o o o 6 9 o + - 6 8 o o - 7 11 - - o 7 11 o - o 7 10 - o o 7 10 o o o 7 8 o o o 7 9 o o o 8 10 - o o 8 10 o o o 9 11 - - + 9 11 o - + | 3.8 6.2 7.1
90 90 90
Th
0.75 0.25 0.60
Th
0.75 0.75 0.90
Th
0.25 0.75 0.40
Th
0.25 0.25 0.10
O
0.75 0.36 0.92
O
0.75 0.86 0.58
O
0.25 0.64 0.08
O
0.25 0.14 0.42
O
0.25 0.52 0.66
O
0.25 0.02 0.84
O
0.75 0.48 0.34
O
0.75 0.98 0.16 | 0.584 | -0.239965 | -0.79182 | 0.04619 | 0.04619 | -0.121412 | -0.289014 | -0.372815 | -0.456616 | -0.624218 | -0.79182 |
mb-mp-gap-000087 | data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72
_cell_length_b 6.73
_cell_length_c 6.74
_cell_angle_alpha 92.86
_cell_angle_beta 92.08
_cell_angle_gamma 92.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(Mo3Se4)2
_chemical_formula_sum 'Fe1 Mo6 Se8'
_cell_volume 304.31
_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
Fe Fe0 1 0.0 0.0 0.0 1.0
Mo Mo1 1 0.42 0.55 0.23 1.0
Mo Mo2 1 0.58 0.45 0.77 1.0
Mo Mo3 1 0.55 0.23 0.42 1.0
Mo Mo4 1 0.45 0.77 0.58 1.0
Mo Mo5 1 0.23 0.42 0.55 1.0
Mo Mo6 1 0.77 0.58 0.45 1.0
Se Se7 1 0.75 0.36 0.13 1.0
Se Se8 1 0.25 0.64 0.87 1.0
Se Se9 1 0.22 0.22 0.22 1.0
Se Se10 1 0.78 0.78 0.78 1.0
Se Se11 1 0.13 0.75 0.37 1.0
Se Se12 1 0.87 0.25 0.63 1.0
Se Se13 1 0.37 0.13 0.75 1.0
Se Se14 1 0.63 0.87 0.25 1.0
| data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M R-3
_cell_length_a 9.73
_cell_length_b 9.73
_cell_length_c 11.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural Fe(Mo3Se4)2
_chemical_formula_sum 'Fe3 Mo18 Se24'
_cell_volume 915.71
_cell_formula_units_Z 3
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 'x+2/3, y+1/3, z+1/3'
8 '-x+2/3, -y+1/3, -z+1/3'
9 '-y+2/3, x-y+1/3, z+1/3'
10 'y+2/3, -x+y+1/3, -z+1/3'
11 '-x+y+2/3, -x+1/3, z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-x+1/3, -y+2/3, -z+2/3'
15 '-y+1/3, x-y+2/3, z+2/3'
16 'y+1/3, -x+y+2/3, -z+2/3'
17 '-x+y+1/3, -x+2/3, z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'
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
Fe Fe0 3 0.0 0.0 0.0 1.0
Mo Mo1 18 0.02 0.17 0.4 1.0
Se Se2 18 0.0 0.62 0.75 1.0
Se Se3 6 0.0 0.0 0.22 1.0
| Fe
Mo 1 4.7
Mo 2 3.9 1 107
Mo 2 2.7 3 45 1 -45
Mo 3 2.7 2 45 4 -180
Mo 4 2.7 2 60 5 55
Mo 5 2.7 3 60 4 -55
Se 7 2.6 4 58 2 -71
Se 6 2.6 5 58 3 71
Se 1 2.4 2 19 4 31
Se 3 2.6 5 58 7 69
Se 5 2.6 2 58 6 -72
Se 4 2.6 3 58 7 72
Se 3 2.6 6 58 4 -72
Se 2 2.6 7 58 5 72 | Fe Mo Mo Mo Mo Mo Mo Se Se Se Se Se Se Se Se | Fe Mo Mo Mo Mo Mo Mo Se Se Se Se Se Se Se Se 6.72 6.73 6.74 92 92 92 | P-1
Fe (1a) [Se][Fe][Se].[Se].[Se].[Se].[Se].[Se].[Se]
Se (2i) [Fe][Se][Mo]1[Mo][Mo]1
Mo (2i) [Mo][Se][Mo@]12[Se][Mo]3[Mo@]42[Se][Mo@]24[Mo@]3([Se]1)[Se]2
Mo (2i) [Mo][Se][Mo]123[Se][Mo]4[Mo@]5([Se]1)[Mo]3([Se]2)([Mo]4)[Se]5
Mo (2i) [Se][Mo]123[Se][Mo]4[Mo]([Se]1)[Mo@@]13[Mo@]4([Se]2)[Se]1
Se (2i) [Se][Mo][Mo]1[Mo]2[Mo@@]1([Se]2)[Se].[Fe][Se]
Se (2i) [Se][Mo][Mo]1[Mo]2[Mo@@]1([Se]2)[Se].[Fe][Se]
Se (2i) [Se][Mo][Mo]1[Mo]2[Mo@@]1([Se]2)[Se].[Fe][Se] | FeMo6Se8 | Fe Mo Mo Mo Mo Mo Mo Se Se Se Se Se Se Se Se 0 10 - - - 0 9 o o o 1 9 o o o 1 5 o o o 1 8 o o - 1 11 o o o 1 7 o o o 1 3 o o o 1 14 o o o 1 6 o o o 1 4 o o o 2 13 o o o 2 5 o o o 2 3 o o o 2 4 o o o 2 8 o o o 2 12 o o o 2 7 o o + 2 10 o o o 2 6 o o o 3 9 o o o 3 13 o o o 3 5 o o o 3 14 o - o 3 7 o o o 3 12 o o o 3 6 o o o 4 11 o o o 4 5 o o o 4 8 o o o 4 13 o + o 4 6 o o o 4 14 o o o 4 10 o o o 5 9 o o o 5 12 - o o 5 11 o o o 5 13 o o o 5 8 o o o 6 7 o o o 6 14 o o o 6 12 o o o 6 11 + o o 6 10 o o o | 6.7 6.7 6.7
92 92 92
Fe
0.00 0.00 0.00
Mo
0.42 0.55 0.23
Mo
0.58 0.45 0.77
Mo
0.55 0.23 0.42
Mo
0.45 0.77 0.58
Mo
0.23 0.42 0.55
Mo
0.77 0.58 0.45
Se
0.75 0.36 0.13
Se
0.25 0.64 0.87
Se
0.22 0.22 0.22
Se
0.78 0.78 0.78
Se
0.13 0.75 0.37
Se
0.87 0.25 0.63
Se
0.37 0.13 0.75
Se
0.63 0.87 0.25 | 2.677 | -0.233345 | 0.41409 | 0.046689 | 0.046689 | 0.120169 | 0.193649 | 0.230389 | 0.267129 | 0.34061 | 0.41409 |
mb-mp-gap-000090 | data_Li5Cl3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 7.73
_cell_angle_alpha 117.12
_cell_angle_beta 117.12
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Cl3O
_chemical_formula_sum 'Li10 Cl6 O2'
_cell_volume 293.18
_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
Li Li0 1 0.5 0.5 0.0 1.0
Li Li1 1 0.0 0.0 0.0 1.0
Li Li2 1 0.2 0.98 0.68 1.0
Li Li3 1 0.48 0.7 0.68 1.0
Li Li4 1 0.98 0.48 0.68 1.0
Li Li5 1 0.7 0.2 0.68 1.0
Li Li6 1 0.8 0.02 0.32 1.0
Li Li7 1 0.52 0.3 0.32 1.0
Li Li8 1 0.02 0.52 0.32 1.0
Li Li9 1 0.3 0.8 0.32 1.0
Cl Cl10 1 0.75 0.75 0.5 1.0
Cl Cl11 1 0.25 0.25 0.5 1.0
Cl Cl12 1 0.79 0.71 0.0 1.0
Cl Cl13 1 0.21 0.29 0.0 1.0
Cl Cl14 1 0.71 0.21 0.0 1.0
Cl Cl15 1 0.29 0.79 0.0 1.0
O O16 1 0.25 0.75 0.5 1.0
O O17 1 0.75 0.25 0.5 1.0
| data_Li5Cl3O
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 11.82
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 140
_chemical_formula_structural Li5Cl3O
_chemical_formula_sum 'Li20 Cl12 O4'
_cell_volume 586.35
_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+1/2'
10 '-x, y, z+1/2'
11 '-y, -x, -z+1/2'
12 'y, x, z+1/2'
13 '-x, y, -z+1/2'
14 'x, -y, z+1/2'
15 'y, x, -z+1/2'
16 '-y, -x, z+1/2'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z'
26 '-x+1/2, y+1/2, z'
27 '-y+1/2, -x+1/2, -z'
28 'y+1/2, x+1/2, z'
29 '-x+1/2, y+1/2, -z'
30 'x+1/2, -y+1/2, z'
31 'y+1/2, x+1/2, -z'
32 '-y+1/2, -x+1/2, 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 16 0.14 0.36 0.34 1.0
Li Li1 4 0.0 0.0 0.0 1.0
Cl Cl2 8 0.21 0.29 0.0 1.0
Cl Cl3 4 0.0 0.0 0.25 1.0
O O4 4 0.0 0.5 0.25 1.0
| Li
Li 1 5.0
Li 1 6.1 2 66
Li 3 2.8 1 50 2 68
Li 4 3.8 1 67 2 102
Li 5 2.8 4 68 2 -56
Li 6 2.9 5 61 1 65
Li 7 2.8 6 61 5 -72
Li 4 2.9 3 61 2 -2
Li 9 2.8 4 61 3 72
Cl 4 2.9 5 49 10 -20
Cl 8 2.9 9 49 6 20
Cl 1 2.5 11 90 10 123
Cl 8 2.4 1 50 2 -11
Cl 1 2.5 7 32 8 -169
Cl 10 2.4 1 50 13 62
O 10 1.8 4 34 3 -36
O 6 1.8 8 34 7 36 | Li Li Li Li Li Li Li Li Li Li Cl Cl Cl Cl Cl Cl O O | Li Li Li Li Li Li Li Li Li Li Cl Cl Cl Cl Cl Cl O O 7.04 7.04 7.73 117 117 90 | I4/mcm
Cl (2a) [Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Cl]
O (2b) [Li]O[Li].[Li].[Li]
Li (2c) [Li]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]
Cl (4h) [Li][Li].[Li][Li].[Li]Cl.[Li].[Li].[Li]
Li (8l) [Li][O].[Cl] | Cl6Li10O2 | Li Li Li Li Li Li Li Li Li Li Cl Cl Cl Cl Cl Cl O O 0 11 o o - 0 13 o o o 0 15 o o o 0 14 o o o 0 12 o o o 0 10 o o o 1 10 - - - 1 12 - - o 1 14 - o o 1 15 o - o 1 13 o o o 1 11 o o o 2 16 o o o 2 10 - o o 2 11 o + o 2 13 o + + 3 16 o o o 3 10 o o o 3 11 o o o 3 12 o o + 4 17 o o o 4 10 o o o 4 11 + o o 4 15 + o + 5 17 o o o 5 10 o - o 5 11 o o o 5 14 o o + 6 17 o o o 6 10 o - o 6 11 + o o 6 12 o - o 7 17 o o o 7 10 o o o 7 11 o o o 7 13 o o o 8 16 o o o 8 10 - o o 8 11 o o o 8 14 - o o 9 16 o o o 9 10 o o o 9 11 o + o 9 15 o o o | 7.0 7.0 7.7
117 117 89
Li
0.50 0.50 0.00
Li
0.00 0.00 0.00
Li
0.20 0.98 0.68
Li
0.48 0.70 0.68
Li
0.98 0.48 0.68
Li
0.70 0.20 0.68
Li
0.80 0.02 0.32
Li
0.52 0.30 0.32
Li
0.02 0.52 0.32
Li
0.30 0.80 0.32
Cl
0.75 0.75 0.50
Cl
0.25 0.25 0.50
Cl
0.79 0.71 0.00
Cl
0.21 0.29 0.00
Cl
0.71 0.21 0.00
Cl
0.29 0.79 0.00
O
0.25 0.75 0.50
O
0.75 0.25 0.50 | 1.732 | -1.445724 | -0.130384 | -0.044657 | -0.044657 | -0.061802 | -0.078948 | -0.08752 | -0.096093 | -0.113239 | -0.130384 |
mb-mp-gap-000100 | data_BaNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02
_cell_length_b 4.02
_cell_length_c 4.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNiO3
_chemical_formula_sum 'Ba1 Ni1 O3'
_cell_volume 65.48
_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
Ba Ba0 1 0.0 0.0 0.0 1.0
Ni Ni1 1 0.5 0.5 0.5 1.0
O O2 1 0.0 0.5 0.5 1.0
O O3 1 0.5 0.0 0.5 1.0
O O4 1 0.5 0.5 0.0 1.0
| data_BaNiO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.03
_cell_length_b 4.03
_cell_length_c 4.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural BaNiO3
_chemical_formula_sum 'Ba1 Ni1 O3'
_cell_volume 65.48
_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, 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'
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
Ba Ba0 1 0.0 0.0 0.0 1.0
Ni Ni1 1 0.5 0.5 0.5 1.0
O O2 3 0.0 0.5 0.5 1.0
| Ba
Ni 1 3.5
O 2 2.0 1 55
O 2 2.0 3 90 1 -45
O 2 2.0 1 55 3 -120 | Ba Ni O O O | Ba Ni O O O 4.02 4.02 4.05 90 90 90 | P4/mmm
Ba (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
O (1c) [Ni]O[Ni]
Ni (1d) [O][Ni]([O])([O])([O])([O])[O]
O (2e) [Ni]O[Ni] | BaNiO3 | Ba Ni O O O 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 + o o 1 3 o o o 1 3 o + o 1 4 o o o 1 4 o o + | 4.0 4.0 4.0
90 90 90
Ba
0.00 0.00 0.00
Ni
0.50 0.50 0.50
O
0.00 0.50 0.50
O
0.50 0.00 0.50
O
0.50 0.50 0.00 | 0.559 | -0.24395 | -0.806224 | 0.04589 | 0.04589 | -0.124533 | -0.294956 | -0.380167 | -0.465378 | -0.635801 | -0.806224 |
mb-mp-gap-000101 | data_Cu2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 4.8
_cell_length_c 5.09
_cell_angle_alpha 58.02
_cell_angle_beta 90.0
_cell_angle_gamma 121.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiO4
_chemical_formula_sum 'Cu2 Si1 O4'
_cell_volume 82.37
_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
Cu Cu0 1 0.5 0.0 0.5 1.0
Cu Cu1 1 1.0 1.0 1.0 1.0
Si Si2 1 0.75 0.5 0.75 1.0
O O3 1 0.71 0.79 0.42 1.0
O O4 1 0.79 0.21 0.71 1.0
O O5 1 0.42 0.21 0.09 1.0
O O6 1 0.09 0.79 0.79 1.0
| data_Cu2SiO4
_symmetry_space_group_name_H-M I-42m
_cell_length_a 5.09
_cell_length_b 5.09
_cell_length_c 6.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 121
_chemical_formula_structural Cu2SiO4
_chemical_formula_sum 'Cu4 Si2 O8'
_cell_volume 164.73
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 'y+1/2, x+1/2, z+1/2'
15 '-x+1/2, y+1/2, -z+1/2'
16 '-y+1/2, -x+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
Cu Cu0 4 0.0 0.5 0.25 1.0
Si Si1 2 0.0 0.0 0.5 1.0
O O2 8 0.19 0.19 0.65 1.0
| Cu
Cu 1 6.0
Si 1 3.0 2 0
O 3 1.6 1 79 2 -53
O 3 1.6 1 37 4 -142
O 1 2.0 4 89 5 -157
O 4 3.7 3 101 2 -60 | Cu Cu Si O O O O | Cu Cu Si O O O O 5.09 4.8 5.09 58 90 121 | I-42m
Si (1b) [O][Si]([O])([O])[O]
Cu (2d) [O][Cu]([O])([O])[O]
O (4i) [Si]O[Cu].[Cu] | Cu2O4Si | Cu Cu Si O O O O 0 6 o - o 0 5 o o o 0 3 o - o 0 4 o o o 1 3 o o + 1 4 o + o 1 6 + o o 1 5 + + + 2 5 o o + 2 3 o o o 2 4 o o o 2 6 + o o | 5.1 4.8 5.1
58 89 121
Cu
0.50 0.00 0.50
Cu
1.00 1.00 1.00
Si
0.75 0.50 0.75
O
0.71 0.79 0.42
O
0.79 0.21 0.71
O
0.42 0.21 0.09
O
0.09 0.79 0.79 | 0.385379 | -0.841385 | -0.906258 | 0.000877 | 0.000877 | -0.18055 | -0.361977 | -0.452691 | -0.543404 | -0.724831 | -0.906258 |
mb-mp-gap-000102 | data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89
_cell_length_b 9.73
_cell_length_c 5.23
_cell_angle_alpha 83.81
_cell_angle_beta 90.0
_cell_angle_gamma 81.45
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 144.9
_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
Li Li0 1 0.37 0.26 0.13 1.0
Li Li1 1 0.13 0.74 0.37 1.0
Li Li2 1 0.87 0.26 0.63 1.0
Li Li3 1 0.63 0.74 0.87 1.0
Li Li4 1 0.75 0.5 0.25 1.0
Mn Mn5 1 0.0 1.0 0.0 1.0
Mn Mn6 1 0.5 0.0 0.5 1.0
Co Co7 1 0.25 0.5 0.75 1.0
O O8 1 0.44 0.11 0.85 1.0
O O9 1 0.2 0.61 0.01 1.0
O O10 1 0.94 0.12 0.34 1.0
O O11 1 0.69 0.61 0.58 1.0
O O12 1 0.3 0.39 0.49 1.0
O O13 1 0.06 0.89 0.65 1.0
O O14 1 0.81 0.39 0.92 1.0
O O15 1 0.56 0.88 0.16 1.0
| data_Li5Mn2CoO8
_symmetry_space_group_name_H-M C2/m
_cell_length_a 19.24
_cell_length_b 2.89
_cell_length_c 5.23
_cell_angle_alpha 90.0
_cell_angle_beta 96.26
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li10 Mn4 Co2 O16'
_cell_volume 289.8
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, 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 4 0.12 0.0 0.88 1.0
Li Li1 4 0.12 0.5 0.38 1.0
Li Li2 2 0.0 0.0 0.5 1.0
Mn Mn3 4 0.25 0.5 0.75 1.0
Co Co4 2 0.0 0.5 0.0 1.0
O O5 4 0.05 0.5 0.74 1.0
O O6 4 0.06 0.0 0.17 1.0
O O7 4 0.19 0.0 0.59 1.0
O O8 4 0.19 0.5 0.1 1.0
| Li
Li 1 4.9
Li 1 3.0 2 71
Li 2 3.0 3 72 1 180
Li 2 2.8 1 31 3 59
Mn 2 3.0 5 120 4 125
Mn 1 3.0 3 61 5 178
Co 3 2.8 4 31 2 -59
O 7 2.2 3 48 8 -60
O 5 2.1 2 55 1 56
O 7 2.0 3 45 1 58
O 8 2.0 4 46 2 56
O 8 1.8 3 45 5 54
O 2 2.2 4 49 12 -176
O 8 2.0 3 46 12 -85
O 6 2.0 2 47 14 92 | Li Li Li Li Li Mn Mn Co O O O O O O O O | Li Li Li Li Li Mn Mn Co O O O O O O O O 2.89 9.73 5.23 83 90 81 | C2/m
Co (1b) [O][Co]([O])([O])([O])([O])[O]
Li (1c) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Co]O[Co]([Li])[Li].[Li][Li]
O (2i) [Li][Co]O[Li].[Li][Li].[Li]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
Li (2i) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Mn][Mn]O[Mn].[Li][Li].[Li]
O (2i) [Mn][Mn]O[Mn].[Li][Li].[Li]
Mn (2i) [O][Mn]([O])([O])([O])([O])[O] | CoLi5Mn2O8 | Li Li Li Li Li Mn Mn Co O O O O O O O O 0 8 o o - 0 10 - o o 0 10 o o o 0 14 - o - 0 14 o o - 0 12 o o o 1 9 o o o 1 11 - o o 1 11 o o o 1 15 - o o 1 15 o o o 1 13 o o o 2 10 o o o 2 8 o o o 2 8 + o o 2 12 o o o 2 12 + o o 2 14 o o o 3 11 o o o 3 9 o o + 3 9 + o + 3 13 o o o 3 13 + o o 3 15 o o + 4 14 o o - 4 12 o o o 4 12 + o o 4 9 o o o 4 9 + o o 4 11 o o o 5 13 o o - 5 15 - o o 5 15 o o o 5 8 - + - 5 8 o + - 5 10 - + o 6 15 o - o 6 13 o - o 6 13 + - o 6 10 - o o 6 10 o o o 6 8 o o o 7 12 o o o 7 14 - o o 7 14 o o o 7 11 - o o 7 11 o o o 7 9 o o + | 2.9 9.7 5.2
83 90 81
Li
0.37 0.26 0.13
Li
0.13 0.74 0.37
Li
0.87 0.26 0.63
Li
0.63 0.74 0.87
Li
0.75 0.50 0.25
Mn
0.00 1.00 0.00
Mn
0.50 0.00 0.50
Co
0.25 0.50 0.75
O
0.44 0.11 0.85
O
0.20 0.61 0.01
O
0.94 0.12 0.34
O
0.69 0.61 0.58
O
0.30 0.39 0.49
O
0.06 0.89 0.65
O
0.81 0.39 0.92
O
0.56 0.88 0.16 | 0.645 | -0.888346 | -0.756674 | -0.002662 | -0.002662 | -0.153464 | -0.304266 | -0.379668 | -0.455069 | -0.605871 | -0.756674 |
mb-mp-gap-000104 | data_Li2Mn(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.15
_cell_length_c 10.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 59.59
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn(CoO3)2
_chemical_formula_sum 'Li4 Mn2 Co4 O12'
_cell_volume 227.44
_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
Li Li0 1 0.5 0.15 0.75 1.0
Li Li1 1 0.5 0.35 0.25 1.0
Li Li2 1 0.5 0.65 0.75 1.0
Li Li3 1 0.5 0.85 0.25 1.0
Mn Mn4 1 0.0 0.0 0.0 1.0
Mn Mn5 1 0.0 0.5 0.5 1.0
Co Co6 1 0.33 0.34 0.0 1.0
Co Co7 1 0.33 0.84 0.5 1.0
Co Co8 1 0.67 0.16 0.5 1.0
Co Co9 1 0.67 0.66 0.0 1.0
O O10 1 0.0 0.18 0.6 1.0
O O11 1 0.0 0.32 0.1 1.0
O O12 1 0.0 0.68 0.9 1.0
O O13 1 0.33 0.98 0.89 1.0
O O14 1 0.0 0.82 0.4 1.0
O O15 1 0.33 0.18 0.39 1.0
O O16 1 0.33 0.48 0.61 1.0
O O17 1 0.33 0.68 0.11 1.0
O O18 1 0.67 0.02 0.11 1.0
O O19 1 0.67 0.32 0.89 1.0
O O20 1 0.67 0.52 0.39 1.0
O O21 1 0.67 0.82 0.61 1.0
| data_Li2Mn(CoO3)2
_symmetry_space_group_name_H-M Cmce
_cell_length_a 8.77
_cell_length_b 5.15
_cell_length_c 10.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 64
_chemical_formula_structural Li2Mn(CoO3)2
_chemical_formula_sum 'Li8 Mn4 Co8 O24'
_cell_volume 454.87
_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+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x+1/2, y, -z+1/2'
8 'x+1/2, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x, -y+1/2, z+1/2'
12 'x, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x, y+1/2, -z+1/2'
16 'x, -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
Li Li0 8 0.25 0.1 0.25 1.0
Mn Mn1 4 0.0 0.0 0.0 1.0
Co Co2 8 0.16 0.5 0.0 1.0
O O3 16 0.17 0.15 0.89 1.0
O O4 8 0.0 0.18 0.6 1.0
| Li
Li 1 5.1
Li 1 2.6 2 78
Li 2 2.6 3 73 1 -180
Mn 2 4.6 4 133 1 139
Mn 2 3.4 1 40 3 -90
Co 2 2.7 5 38 4 -41
Co 4 2.7 3 17 6 49
Co 1 2.7 2 17 6 -180
Co 4 2.7 7 47 2 132
O 6 1.9 1 59 9 121
O 5 1.9 7 41 2 48
O 3 2.9 1 67 11 70
O 3 2.1 13 67 8 109
O 6 1.9 8 41 2 -73
O 6 2.0 9 42 2 47
O 6 2.0 9 42 3 -3
O 10 2.0 2 35 4 -75
O 7 2.0 2 50 12 -106
O 3 2.1 1 52 13 82
O 8 2.0 2 35 4 -75
O 8 2.0 3 50 21 -70 | Li Li Li Li Mn Mn Co Co Co Co O O O O O O O O O O O O | Li Li Li Li Mn Mn Co Co Co Co O O O O O O O O O O O O 5.08 5.15 10.08 90 90 59 | Cmce
Mn (2a) [O][Mn]([O])([O])([O])([O])[O]
Co (4d) [O][Co]([O])([O])([O])([O])[O]
Li (4e) [Li][O].[O].[O].[O]
O (4f) [Mn]O[Co].[Co]
O (8g) [Co][Mn]O[Co].[Li][Li] | Co4Li4Mn2O12 | Li Li Li Li Mn Mn Co Co Co Co O O O O O O O O O O O O 0 21 o - o 0 13 o - o 0 16 o o o 0 19 o o o 1 18 o o o 1 15 o o o 1 17 o o o 1 20 o o o 2 16 o o o 2 19 o o o 2 21 o o o 2 13 o o o 3 17 o o o 3 20 o o o 3 18 o + o 3 15 o + o 4 12 o - - 4 19 - o - 4 18 - o o 4 13 o - - 4 17 o - o 4 11 o o o 5 10 o o o 5 20 - o o 5 21 - o o 5 15 o o o 5 16 o o o 5 14 o o o 6 13 o - - 6 11 o o o 6 12 o o - 6 19 o o - 6 18 o o o 6 17 o o o 7 14 o o o 7 16 o o o 7 10 o + o 7 20 o o o 7 21 o o o 7 15 o + o 8 21 o - o 8 15 o o o 8 16 o o o 8 14 + - o 8 20 o o o 8 10 + o o 9 19 o o - 9 13 o o - 9 17 o o o 9 11 + o o 9 12 + o - 9 18 o + o | 5.1 5.1 10.1
90 90 59
Li
0.50 0.15 0.75
Li
0.50 0.35 0.25
Li
0.50 0.65 0.75
Li
0.50 0.85 0.25
Mn
0.00 0.00 0.00
Mn
0.00 0.50 0.50
Co
0.33 0.34 0.00
Co
0.33 0.84 0.50
Co
0.67 0.16 0.50
Co
0.67 0.66 0.00
O
0.00 0.18 0.60
O
0.00 0.32 0.10
O
0.00 0.68 0.90
O
0.33 0.98 0.89
O
0.00 0.82 0.40
O
0.33 0.18 0.39
O
0.33 0.48 0.61
O
0.33 0.68 0.11
O
0.67 0.02 0.11
O
0.67 0.32 0.89
O
0.67 0.52 0.39
O
0.67 0.82 0.61 | 0.902 | -1.329465 | -0.6086 | -0.035897 | -0.035897 | -0.150438 | -0.264978 | -0.322248 | -0.379519 | -0.494059 | -0.6086 |
mb-mp-gap-000109 | data_KAu(Br2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88
_cell_length_b 13.1
_cell_length_c 4.39
_cell_angle_alpha 90.0
_cell_angle_beta 90.42
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAu(Br2O)2
_chemical_formula_sum 'K2 Au2 Br8 O4'
_cell_volume 511.09
_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
K K0 1 0.0 0.5 0.5 1.0
K K1 1 0.5 0.0 0.5 1.0
Au Au2 1 0.5 0.5 0.0 1.0
Au Au3 1 0.0 0.0 0.0 1.0
Br Br4 1 0.66 0.61 0.31 1.0
Br Br5 1 0.84 0.11 0.69 1.0
Br Br6 1 0.34 0.39 0.69 1.0
Br Br7 1 0.16 0.89 0.31 1.0
Br Br8 1 0.69 0.35 0.97 1.0
Br Br9 1 0.81 0.85 0.03 1.0
Br Br10 1 0.31 0.65 0.03 1.0
Br Br11 1 0.19 0.15 0.97 1.0
O O12 1 0.38 0.1 0.02 1.0
O O13 1 0.12 0.6 0.98 1.0
O O14 1 0.62 0.9 0.98 1.0
O O15 1 0.88 0.4 0.02 1.0
| data_KAu(Br2O)2
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 4.39
_cell_length_b 13.1
_cell_length_c 8.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.42
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural KAu(Br2O)2
_chemical_formula_sum 'K2 Au2 Br8 O4'
_cell_volume 511.09
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -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
K K0 2 0.5 0.0 0.5 1.0
Au Au1 2 0.0 0.0 0.0 1.0
Br Br2 4 0.03 0.15 0.81 1.0
Br Br3 4 0.31 0.11 0.16 1.0
O O4 4 0.02 0.6 0.88 1.0
| K
K 1 7.9
Au 1 5.0 2 60
Au 2 4.9 1 60 3 -118
Br 3 2.5 1 105 2 -112
Br 2 3.5 3 71 5 -30
Br 1 3.5 3 47 5 -74
Br 1 5.3 5 59 3 -119
Br 7 3.4 6 37 5 -60
Br 5 3.6 3 122 8 -70
Br 3 2.6 5 84 8 3
Br 7 3.6 2 48 4 67
O 2 2.7 4 46 12 -104
O 1 2.7 7 72 11 -89
O 10 4.5 5 70 8 60
O 3 3.6 5 72 9 -66 | K K Au Au Br Br Br Br Br Br Br Br O O O O | K K Au Au Br Br Br Br Br Br Br Br O O O O 8.88 13.1 4.39 90 90 90 | P2_1/c
Au (2a) Br[Au](Br)(Br)Br
K (2d) [O][K].[O].[O].[O].[Br].[Br]
Br (4e) Br[Au]Br
Br (4e) [O]Br
O (4e) [O]Br | Au2Br8K2O4 | K K Au Au Br Br Br Br Br Br Br Br O O O O 0 15 - o o 0 15 - o + 0 13 o o - 0 13 o o o 1 12 o o o 1 12 o o + 1 14 o - - 1 14 o - o 2 6 o o - 2 10 o o o 2 8 o o - 2 4 o o o 3 9 - - o 3 5 - o - 3 7 o - o 3 11 o o - 8 15 o o + 9 14 o o - 10 13 o o - 11 12 o o + | 8.9 13.1 4.4
90 90 90
K
0.00 0.50 0.50
K
0.50 0.00 0.50
Au
0.50 0.50 0.00
Au
0.00 0.00 0.00
Br
0.66 0.61 0.31
Br
0.84 0.11 0.69
Br
0.34 0.39 0.69
Br
0.16 0.89 0.31
Br
0.69 0.35 0.97
Br
0.81 0.85 0.03
Br
0.31 0.65 0.03
Br
0.19 0.15 0.97
O
0.38 0.10 0.02
O
0.12 0.60 0.98
O
0.62 0.90 0.98
O
0.88 0.40 0.02 | 2.396 | -0.110265 | 0.252188 | 0.055962 | 0.055962 | 0.095207 | 0.134452 | 0.154075 | 0.173698 | 0.212943 | 0.252188 |
mb-mp-gap-000110 | data_Lu2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.9
_cell_length_b 7.1
_cell_length_c 7.89
_cell_angle_alpha 122.44
_cell_angle_beta 151.79
_cell_angle_gamma 52.5
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2S3
_chemical_formula_sum 'Lu4 S6'
_cell_volume 292.15
_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
Lu Lu0 1 0.27 0.27 0.21 1.0
Lu Lu1 1 0.73 0.73 0.79 1.0
Lu Lu2 1 0.05 0.77 0.79 1.0
Lu Lu3 1 0.95 0.23 0.21 1.0
S S4 1 0.36 0.81 0.11 1.0
S S5 1 0.94 0.25 0.87 1.0
S S6 1 0.74 0.69 0.11 1.0
S S7 1 0.64 0.19 0.89 1.0
S S8 1 0.06 0.75 0.13 1.0
S S9 1 0.26 0.31 0.89 1.0
| data_Lu2S3
_symmetry_space_group_name_H-M C2/c
_cell_length_a 12.43
_cell_length_b 7.46
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 117.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 15
_chemical_formula_structural Lu2S3
_chemical_formula_sum 'Lu8 S12'
_cell_volume 584.31
_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
Lu Lu0 8 0.16 0.11 0.59 1.0
S S1 8 0.19 0.45 0.57 1.0
S S2 4 0.0 0.06 0.75 1.0
| Lu
Lu 1 5.6
Lu 1 6.0 2 107
Lu 2 6.0 1 107 3 -180
S 2 2.6 1 72 4 68
S 2 2.7 5 107 1 60
S 4 2.6 5 54 2 -106
S 1 2.6 6 62 2 -105
S 1 2.7 8 107 5 -60
S 3 2.6 8 54 1 106 | Lu Lu Lu Lu S S S S S S | Lu Lu Lu Lu S S S S S S 13.9 7.1 7.89 122 151 52 | C2/c
S (2e) [Lu]S([Lu])([Lu])[Lu]
S (4f) [Lu][S]([Lu])[Lu]
Lu (4f) [S][Lu]([S])([S])([S])[S] | Lu4S6 | Lu Lu Lu Lu S S S S S S 0 4 o - o 0 5 - o - 0 8 o o o 0 7 o o o 0 9 o o - 1 6 o o + 1 4 o o o 1 5 o o o 1 8 + o + 1 7 o + o 2 6 - o o 2 8 o o + 2 9 o o o 2 4 o o + 2 5 - + o 3 8 + - o 3 7 o o - 3 6 o o o 3 5 o o - 3 9 + o o | 13.9 7.1 7.9
122 151 52
Lu
0.27 0.27 0.21
Lu
0.73 0.73 0.79
Lu
0.05 0.77 0.79
Lu
0.95 0.23 0.21
S
0.36 0.81 0.11
S
0.94 0.25 0.87
S
0.74 0.69 0.11
S
0.64 0.19 0.89
S
0.06 0.75 0.13
S
0.26 0.31 0.89 | 1.808 | -0.121913 | -0.086596 | 0.055084 | 0.055084 | 0.026748 | -0.001588 | -0.015756 | -0.029924 | -0.05826 | -0.086596 |
mb-mp-gap-000112 | data_AcCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCe3
_chemical_formula_sum 'Ac1 Ce3'
_cell_volume 123.69
_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
Ac Ac0 1 0.0 0.0 0.0 1.0
Ce Ce1 1 0.0 0.5 0.5 1.0
Ce Ce2 1 0.5 0.0 0.5 1.0
Ce Ce3 1 0.5 0.5 0.0 1.0
| data_AcCe3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural AcCe3
_chemical_formula_sum 'Ac1 Ce3'
_cell_volume 123.69
_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, 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'
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
Ac Ac0 1 0.0 0.0 0.0 1.0
Ce Ce1 3 0.0 0.5 0.5 1.0
| Ac
Ce 1 3.5
Ce 1 3.5 2 60
Ce 2 3.5 3 60 1 -71 | Ac Ce Ce Ce | Ac Ce Ce Ce 4.98 4.98 4.98 90 90 90 | Pm-3m
Ac (1a) [Ce@@]123[Ce@]45[Ce@@]63[Ce]378[Ce@]92[Ce@]21[Ce@@]14[Ce]4%105[Ce]567[Ac]6784[Ce]421[Ce]396[Ce]%10574
Ce (3c) [Ce]12345[Ce]678[Ce]9%101[Ac]158[Ce@]58[Ac]%1137[Ce]326[Ce@@]29[Ac@]6%10[Ce@@]7([Ce]45%11[Ac@]327)[Ce@]186 | AcCe3 | Ac Ce Ce Ce 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 - + o 1 2 o o o 1 2 o + o 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + | 5.0 5.0 5.0
90 90 90
Ac
0.00 0.00 0.00
Ce
0.00 0.50 0.50
Ce
0.50 0.00 0.50
Ce
0.50 0.50 0.00 | 0.072 | -0.008387 | -1.086815 | 0.063638 | 0.063638 | -0.166453 | -0.396543 | -0.511589 | -0.626634 | -0.856725 | -1.086815 |
mb-mp-gap-000113 | data_AcCe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13
_cell_length_b 6.13
_cell_length_c 6.13
_cell_angle_alpha 131.99
_cell_angle_beta 131.99
_cell_angle_gamma 70.24
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcCe3
_chemical_formula_sum 'Ac1 Ce3'
_cell_volume 124.99
_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
Ac Ac0 1 0.0 0.0 0.0 1.0
Ce Ce1 1 0.75 0.25 0.5 1.0
Ce Ce2 1 0.25 0.75 0.5 1.0
Ce Ce3 1 0.5 0.5 0.0 1.0
| data_AcCe3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.99
_cell_length_b 4.99
_cell_length_c 10.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural AcCe3
_chemical_formula_sum 'Ac2 Ce6'
_cell_volume 249.98
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+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
Ac Ac0 2 0.0 0.0 0.0 1.0
Ce Ce1 4 0.0 0.5 0.25 1.0
Ce Ce2 2 0.0 0.0 0.5 1.0
| Ac
Ce 1 3.5
Ce 2 3.5 1 60
Ce 2 3.5 3 60 1 110 | Ac Ce Ce Ce | Ac Ce Ce Ce 6.13 6.13 6.13 131 131 70 | I4/mmm
Ac (1a) [Ce@@]123[Ce@]45[Ce]672[Ce@]28[Ce]9%105[Ce@@]54[Ce@]41[Ce]1%113[Ce@]62[Ce]23%11[Ce]654[Ac]7912[Ce]8%1036
Ce (1b) [Ce]12345[Ac]678[Ce]9%105[Ac]5%113[Ce]349[Ac]491[Ce@]1%12[Ac]%132([Ce@]61[Ce@]85[Ce@@]%119%12)[Ce@]7%10[Ce@@]34%13
Ce (2d) [Ce]12345[Ce]678[Ce]9%104[Ac@]48[Ce]8%111[Ce]124[Ce@@]29[Ac@]41[Ce]138[Ac@]7%11[Ce]356[Ce@@]41[Ac@@]%1023 | AcCe3 | Ac Ce Ce Ce 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + | 6.1 6.1 6.1
131 131 70
Ac
0.00 0.00 0.00
Ce
0.75 0.25 0.50
Ce
0.25 0.75 0.50
Ce
0.50 0.50 0.00 | 0.072 | -0.008247 | -1.086815 | 0.063648 | 0.063648 | -0.166444 | -0.396537 | -0.511583 | -0.62663 | -0.856723 | -1.086815 |
mb-mp-gap-000114 | data_Ba3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06
_cell_length_b 8.06
_cell_length_c 6.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Bi
_chemical_formula_sum 'Ba6 Bi2'
_cell_volume 356.75
_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
Ba Ba0 1 0.18 0.35 0.25 1.0
Ba Ba1 1 0.65 0.82 0.25 1.0
Ba Ba2 1 0.18 0.82 0.25 1.0
Ba Ba3 1 0.82 0.65 0.75 1.0
Ba Ba4 1 0.35 0.18 0.75 1.0
Ba Ba5 1 0.82 0.18 0.75 1.0
Bi Bi6 1 0.33 0.67 0.75 1.0
Bi Bi7 1 0.67 0.33 0.25 1.0
| data_Ba3Bi
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 8.06
_cell_length_b 8.06
_cell_length_c 6.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ba3Bi
_chemical_formula_sum 'Ba6 Bi2'
_cell_volume 356.75
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, 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
Ba Ba0 6 0.18 0.35 0.25 1.0
Bi Bi1 2 0.33 0.67 0.75 1.0
| Ba
Ba 1 3.8
Ba 2 3.8 1 60
Ba 2 4.0 1 90 3 128
Ba 4 3.8 1 47 2 -180
Ba 5 3.8 4 60 2 128
Bi 1 3.8 2 61 3 -71
Bi 4 3.8 5 61 6 71 | Ba Ba Ba Ba Ba Ba Bi Bi | Ba Ba Ba Ba Ba Ba Bi Bi 8.06 8.06 6.34 90 90 120 | P6_3/mmc
Bi (2d) [Ba]1[Ba][Ba]1.[Ba]1[Ba][Ba]1.[Ba]=[Ba].[Ba]=[Ba].[Ba]=[Ba].[Bi]
Ba (6h) [Ba]1[Ba][Ba][Bi]1.[Ba]1[Ba][Ba][Bi]1.[Ba]1[Ba][Ba]1.[Bi].[Bi] | Ba6Bi2 | Ba Ba Ba Ba Ba Ba Bi Bi 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 1 5 o + - 1 5 o + o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 8.1 8.1 6.3
90 90 120
Ba
0.18 0.35 0.25
Ba
0.65 0.82 0.25
Ba
0.18 0.82 0.25
Ba
0.82 0.65 0.75
Ba
0.35 0.18 0.75
Ba
0.82 0.18 0.75
Bi
0.33 0.67 0.75
Bi
0.67 0.33 0.25 | 3.22 | -0.010778 | 0.726947 | 0.063458 | 0.063458 | 0.196156 | 0.328853 | 0.395202 | 0.461551 | 0.594249 | 0.726947 |
mb-mp-gap-000115 | data_Ca3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54
_cell_length_b 7.54
_cell_length_c 6.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Dy
_chemical_formula_sum 'Ca6 Dy2'
_cell_volume 307.41
_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
Ca Ca0 1 0.17 0.34 0.25 1.0
Ca Ca1 1 0.66 0.83 0.25 1.0
Ca Ca2 1 0.17 0.83 0.25 1.0
Ca Ca3 1 0.83 0.66 0.75 1.0
Ca Ca4 1 0.34 0.17 0.75 1.0
Ca Ca5 1 0.83 0.17 0.75 1.0
Dy Dy6 1 0.33 0.67 0.75 1.0
Dy Dy7 1 0.67 0.33 0.25 1.0
| data_Ca3Dy
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 7.54
_cell_length_b 7.54
_cell_length_c 6.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ca3Dy
_chemical_formula_sum 'Ca6 Dy2'
_cell_volume 307.41
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, 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
Ca Ca0 6 0.17 0.34 0.25 1.0
Dy Dy1 2 0.33 0.67 0.75 1.0
| Ca
Ca 1 3.7
Ca 1 3.7 2 60
Ca 2 3.8 1 90 3 126
Ca 4 3.7 1 46 2 -180
Ca 5 3.7 4 60 2 126
Dy 4 3.8 5 61 3 30
Dy 2 3.8 1 61 5 54 | Ca Ca Ca Ca Ca Ca Dy Dy | Ca Ca Ca Ca Ca Ca Dy Dy 7.54 7.54 6.24 90 90 120 | P6_3/mmc
Dy (2d) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca]1[Ca][Dy]231([Ca][Ca]3)[Ca][Ca]2
Ca (6h) [Ca]1[Ca][Ca]1.[Ca][Dy]1[Ca][Dy][Ca][Dy]([Ca][Dy][Ca]1)[Ca] | Ca6Dy2 | Ca Ca Ca Ca Ca Ca Dy Dy 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 7.5 7.5 6.2
90 90 120
Ca
0.17 0.34 0.25
Ca
0.66 0.83 0.25
Ca
0.17 0.83 0.25
Ca
0.83 0.66 0.75
Ca
0.34 0.17 0.75
Ca
0.83 0.17 0.75
Dy
0.33 0.67 0.75
Dy
0.67 0.33 0.25 | 1.442 | -0.012285 | -0.297472 | 0.063344 | 0.063344 | -0.008819 | -0.080982 | -0.117064 | -0.153145 | -0.225308 | -0.297472 |
mb-mp-gap-000118 | data_Gd3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.8
_cell_length_b 4.81
_cell_length_c 4.8
_cell_angle_alpha 90.02
_cell_angle_beta 90.03
_cell_angle_gamma 89.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3Au
_chemical_formula_sum 'Gd3 Au1'
_cell_volume 110.76
_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
Gd Gd0 1 0.0 0.5 0.5 1.0
Gd Gd1 1 0.5 1.0 0.5 1.0
Gd Gd2 1 0.5 0.5 0.0 1.0
Au Au3 1 1.0 1.0 0.0 1.0
| data_Gd3Au
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.8
_cell_length_b 4.8
_cell_length_c 4.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural Gd3Au
_chemical_formula_sum 'Gd3 Au1'
_cell_volume 110.76
_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, 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'
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
Gd Gd0 3 0.0 0.0 0.5 1.0
Au Au1 1 0.5 0.5 0.5 1.0
| Gd
Gd 1 3.4
Gd 1 3.4 2 60
Au 2 3.4 3 60 1 180 | Gd Gd Gd Au | Gd Gd Gd Au 4.8 4.81 4.8 90 90 89 | P4/mmm
Au (1a) [Gd@@]123[Gd@@]45[Gd]673[Au]389%10[Gd]%11%121[Gd]123[Gd@]26[Gd@]31[Gd]19%12[Gd@]4%11[Gd]458[Gd]7%102[Gd@@]314
Gd (1c) [Gd@@]123[Au@]45[Gd]673[Gd]389%10[Gd]%11%122[Au@@]21[Gd]143[Gd]358[Au@]47[Gd]6%10%12[Au@]5%11[Gd]921[Gd@@]345
Gd (2e) [Gd@]123[Gd@]45[Au]673[Gd]389%10[Au]%11%122[Gd@@]21[Gd]143[Au]358[Gd@]47[Gd]6%10%12[Gd@]5%11[Au]921[Gd@@]345 | AuGd3 | Gd Gd Gd Au 0 3 - - o 0 3 - - + 0 3 - o o 0 3 - o + 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 1 2 o o o 1 2 o o + 1 2 o + o 1 2 o + + 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o | 4.8 4.8 4.8
90 90 89
Gd
0.00 0.50 0.50
Gd
0.50 1.00 0.50
Gd
0.50 0.50 0.00
Au
1.00 1.00 0.00 | 0.066 | -0.010459 | -1.090272 | 0.063482 | 0.063482 | -0.167269 | -0.39802 | -0.513395 | -0.628771 | -0.859521 | -1.090272 |
mb-mp-gap-000120 | data_PuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 5.52
_cell_angle_alpha 138.91
_cell_angle_beta 138.91
_cell_angle_gamma 59.52
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuS3
_chemical_formula_sum 'Pu1 S3'
_cell_volume 72.08
_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
Pu Pu0 1 0.0 0.0 0.0 1.0
S S1 1 0.75 0.25 0.5 1.0
S S2 1 0.25 0.75 0.5 1.0
S S3 1 0.5 0.5 0.0 1.0
| data_PuS3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 9.59
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural PuS3
_chemical_formula_sum 'Pu2 S6'
_cell_volume 144.16
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+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
Pu Pu0 2 0.0 0.0 0.0 1.0
S S1 4 0.0 0.5 0.25 1.0
S S2 2 0.0 0.0 0.5 1.0
| Pu
S 1 3.1
S 2 2.7 1 64
S 2 3.1 3 64 1 120 | Pu S S S | Pu S S S 5.52 5.52 5.52 138 138 59 | I4/mmm
Pu (1a) [S][Pu]([S])([S])([S])([S])[S].[S].[S].[S].[S].[S].[S]
S (1b) S1[Pu]234S[Pu]561S14[Pu]4(S2)(S3)S[Pu]1(S5)(S6)S4
S (2d) S1[Pu]234S[Pu]561S14[Pu]4(S2)(S6)S[Pu]1(S3)(S5)S4 | PuS3 | Pu S S S 0 3 - - - 0 3 - o o 0 3 o - o 0 3 o o + 0 2 - - - 0 2 o - - 0 2 o - o 0 2 o o o 0 1 - - - 0 1 - o - 0 1 - o o 0 1 o o o 1 2 o - - 1 2 o o o 1 2 + - o 1 2 + o + 1 3 o - o 1 3 o o o 1 3 o o + 1 3 + o + 2 3 - o o 2 3 o o o 2 3 o o + 2 3 o + + | 5.5 5.5 5.5
138 138 59
Pu
0.00 0.00 0.00
S
0.75 0.25 0.50
S
0.25 0.75 0.50
S
0.50 0.50 0.00 | 0.838 | -0.028202 | -0.645474 | 0.062145 | 0.062145 | -0.079379 | -0.220903 | -0.291665 | -0.362427 | -0.50395 | -0.645474 |
mb-mp-gap-000121 | data_Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67
_cell_length_b 6.67
_cell_length_c 5.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3Au
_chemical_formula_sum 'Sn6 Au2'
_cell_volume 201.64
_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
Sn Sn0 1 0.17 0.34 0.25 1.0
Sn Sn1 1 0.66 0.83 0.25 1.0
Sn Sn2 1 0.17 0.83 0.25 1.0
Sn Sn3 1 0.83 0.66 0.75 1.0
Sn Sn4 1 0.34 0.17 0.75 1.0
Sn Sn5 1 0.83 0.17 0.75 1.0
Au Au6 1 0.33 0.67 0.75 1.0
Au Au7 1 0.67 0.33 0.25 1.0
| data_Sn3Au
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 6.67
_cell_length_b 6.67
_cell_length_c 5.24
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Sn3Au
_chemical_formula_sum 'Sn6 Au2'
_cell_volume 201.64
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, 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
Sn Sn0 6 0.17 0.34 0.25 1.0
Au Au1 2 0.33 0.67 0.75 1.0
| Sn
Sn 1 3.2
Sn 1 3.2 2 60
Sn 2 3.3 1 90 3 127
Sn 4 3.2 1 45 2 -180
Sn 4 3.2 5 60 2 -127
Au 3 3.2 1 60 2 -70
Au 5 3.2 4 60 6 -70 | Sn Sn Sn Sn Sn Sn Au Au | Sn Sn Sn Sn Sn Sn Au Au 6.67 6.67 5.24 90 90 120 | P6_3/mmc
Au (2d) [Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Au]
Sn (6h) [Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Au].[Au].[Au].[Au] | Au2Sn6 | Sn Sn Sn Sn Sn Sn Au Au 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 6 o o - 0 6 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 4 o + - 2 4 o + o 2 6 o o - 2 6 o o o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o + | 6.7 6.7 5.2
90 90 119
Sn
0.17 0.34 0.25
Sn
0.66 0.83 0.25
Sn
0.17 0.83 0.25
Sn
0.83 0.66 0.75
Sn
0.34 0.17 0.75
Sn
0.83 0.17 0.75
Au
0.33 0.67 0.75
Au
0.67 0.33 0.25 | 3.48 | -0.028522 | 0.876749 | 0.062121 | 0.062121 | 0.225046 | 0.387972 | 0.469435 | 0.550898 | 0.713823 | 0.876749 |
mb-mp-gap-000123 | data_SrPtO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPtO3
_chemical_formula_sum 'Sr1 Pt1 O3'
_cell_volume 67.04
_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
Sr Sr0 1 0.0 0.0 0.0 1.0
Pt Pt1 1 0.5 0.5 0.5 1.0
O O2 1 0.5 0.5 0.0 1.0
O O3 1 0.5 0.0 0.5 1.0
O O4 1 0.0 0.5 0.5 1.0
| data_SrPtO3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural SrPtO3
_chemical_formula_sum 'Sr1 Pt1 O3'
_cell_volume 67.04
_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, 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'
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
Sr Sr0 1 0.0 0.0 0.0 1.0
Pt Pt1 1 0.5 0.5 0.5 1.0
O O2 3 0.0 0.5 0.5 1.0
| Sr
Pt 1 3.5
O 2 2.0 1 55
O 2 2.0 3 90 1 45
O 2 2.0 3 90 1 -45 | Sr Pt O O O | Sr Pt O O O 4.06 4.06 4.06 90 90 90 | Pm-3m
Sr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]
Pt (1b) [O][Pt]([O])([O])([O])([O])[O]
O (3c) [Pt]O[Pt] | O3PtSr | Sr Pt O O O 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 o o + | 4.1 4.1 4.1
90 90 90
Sr
0.00 0.00 0.00
Pt
0.50 0.50 0.50
O
0.50 0.50 0.00
O
0.50 0.00 0.50
O
0.00 0.50 0.50 | 0.495 | -0.232501 | -0.843098 | 0.046752 | 0.046752 | -0.131218 | -0.309188 | -0.398173 | -0.487158 | -0.665128 | -0.843098 |
mb-mp-gap-000124 | data_Ta3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15
_cell_length_b 5.15
_cell_length_c 5.15
_cell_angle_alpha 133.56
_cell_angle_beta 133.56
_cell_angle_gamma 67.77
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3Pd
_chemical_formula_sum 'Ta3 Pd1'
_cell_volume 70.41
_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
Ta Ta0 1 0.75 0.25 0.5 1.0
Ta Ta1 1 0.25 0.75 0.5 1.0
Ta Ta2 1 0.5 0.5 0.0 1.0
Pd Pd3 1 0.0 0.0 0.0 1.0
| data_Ta3Pd
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 8.55
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ta3Pd
_chemical_formula_sum 'Ta6 Pd2'
_cell_volume 140.82
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+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
Ta Ta0 4 0.0 0.5 0.25 1.0
Ta Ta1 2 0.0 0.0 0.5 1.0
Pd Pd2 2 0.0 0.0 0.0 1.0
| Ta
Ta 1 2.9
Ta 1 2.9 2 61
Pd 1 2.9 2 61 3 -112 | Ta Ta Ta Pd | Ta Ta Ta Pd 5.15 5.15 5.15 133 133 67 | I4/mmm
Pd (1a) [Ta@@]123[Ta@]45[Ta]672[Ta@@]28[Ta]9%105[Ta@@]54[Ta@@]41[Ta]1%113[Ta@@]62[Ta]23%11[Ta]654[Pd]7912[Ta]8%1036
Ta (1b) [Ta@@]123[Ta@]45[Pd]672[Ta@]28[Pd]9%105[Ta@@]54[Ta@@]41[Pd]1%113[Ta@]62[Ta]23%11[Pd]654[Ta]7912[Ta]8%1036
Ta (2d) [Pd@@]123[Ta]456[Ta]782[Ta]29%106[Ta]6%111[Ta@@]13[Pd@]37[Ta]789[Pd]842[Ta@]56[Pd@]2%11[Ta]%1013[Ta@]782 | PdTa3 | Ta Ta Ta Pd 0 1 o - - 0 1 o o o 0 1 + - o 0 1 + o + 0 3 o o o 0 3 + o o 0 3 + o + 0 3 + + + 0 2 o - o 0 2 o o o 0 2 o o + 0 2 + o + 1 3 o o o 1 3 o + o 1 3 o + + 1 3 + + + 1 2 - o o 1 2 o o o 1 2 o o + 1 2 o + + 2 3 o o - 2 3 o + o 2 3 + o o 2 3 + + + | 5.1 5.1 5.1
133 133 67
Ta
0.75 0.25 0.50
Ta
0.25 0.75 0.50
Ta
0.50 0.50 0.00
Pd
0.00 0.00 0.00 | 0.291 | -0.026414 | -0.960636 | 0.06228 | 0.06228 | -0.142303 | -0.346886 | -0.449178 | -0.551469 | -0.756052 | -0.960636 |
mb-mp-gap-000125 | data_Y3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 4.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3Bi
_chemical_formula_sum 'Y3 Bi1'
_cell_volume 117.11
_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
Y Y0 1 0.0 0.5 0.5 1.0
Y Y1 1 0.5 0.0 0.5 1.0
Y Y2 1 0.5 0.5 0.0 1.0
Bi Bi3 1 0.0 0.0 0.0 1.0
| data_Y3Bi
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 4.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural Y3Bi
_chemical_formula_sum 'Y3 Bi1'
_cell_volume 117.11
_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, 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'
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
Y Y0 3 0.0 0.5 0.5 1.0
Bi Bi1 1 0.0 0.0 0.0 1.0
| Y
Y 1 3.5
Y 1 3.5 2 60
Bi 1 3.5 2 60 3 71 | Y Y Y Bi | Y Y Y Bi 4.89 4.89 4.89 90 90 90 | Pm-3m
Bi (1a) [Bi]12[Y]345[Y]671[Y]123[Y@@]23[Y@@]87[Y@]76[Y@@]65[Y@@]54[Y@@]12[Y@]15[Y@]76[Y@]381
Y (3c) [Y]1[Y][Y]2([Y]1)[Bi]1[Y]345[Y]671[Bi]2[Y]126[Y]684[Bi]3[Y]5716[Bi]28 | BiY3 | Y Y Y Bi 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 2 - o o 0 2 - o + 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 2 o - o 1 2 o - + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o | 4.9 4.9 4.9
90 90 90
Y
0.00 0.50 0.50
Y
0.50 0.00 0.50
Y
0.50 0.50 0.00
Bi
0.00 0.00 0.00 | 0.734 | -0.009356 | -0.705395 | 0.063565 | 0.063565 | -0.090227 | -0.244019 | -0.320915 | -0.397811 | -0.551603 | -0.705395 |
mb-mp-gap-000126 | data_Na2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 5.15
_cell_length_c 10.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2IO6
_chemical_formula_sum 'Na4 I2 O12'
_cell_volume 277.55
_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
Na Na0 1 0.5 0.5 0.84 1.0
Na Na1 1 0.0 0.0 0.66 1.0
Na Na2 1 0.5 0.5 0.16 1.0
Na Na3 1 0.0 0.0 0.34 1.0
I I4 1 0.0 0.0 0.0 1.0
I I5 1 0.5 0.5 0.5 1.0
O O6 1 0.8 0.15 0.13 1.0
O O7 1 0.2 0.85 0.13 1.0
O O8 1 0.3 0.35 0.37 1.0
O O9 1 0.7 0.65 0.37 1.0
O O10 1 0.2 0.85 0.87 1.0
O O11 1 0.8 0.15 0.87 1.0
O O12 1 0.7 0.65 0.63 1.0
O O13 1 0.3 0.35 0.63 1.0
O O14 1 0.71 0.21 0.5 1.0
O O15 1 0.29 0.79 0.5 1.0
O O16 1 0.21 0.29 0.0 1.0
O O17 1 0.79 0.71 0.0 1.0
| data_Na2IO6
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 5.15
_cell_length_b 5.2
_cell_length_c 10.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 58
_chemical_formula_structural Na2IO6
_chemical_formula_sum 'Na4 I2 O12'
_cell_volume 277.55
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
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
Na Na0 4 0.0 0.0 0.34 1.0
I I1 2 0.0 0.0 0.0 1.0
O O2 8 0.15 0.8 0.13 1.0
O O3 4 0.21 0.71 0.5 1.0
| Na
Na 1 4.1
Na 2 6.3 1 82
Na 2 3.3 3 35 1 180
I 4 3.5 3 63 2 180
I 1 3.5 3 0 2 0
O 3 2.4 5 83 6 95
O 3 2.4 6 97 5 94
O 6 1.9 4 23 3 15
O 6 1.9 3 44 9 180
O 1 2.4 6 97 2 -94
O 1 2.4 6 97 2 86
O 6 1.9 1 44 10 0
O 6 1.9 2 23 1 -15
O 6 1.9 10 90 13 -90
O 6 1.9 9 90 14 -90
O 5 1.9 3 26 8 62
O 3 2.5 7 81 8 -48 | Na Na Na Na I I O O O O O O O O O O O O | Na Na Na Na I I O O O O O O O O O O O O 5.2 5.15 10.38 90 90 90 | Pnnm
I (2a) [O]I.[O].[O].[O].[O].[O]
Na (4e) [O][Na].[O].[O].[O].[O].[O]
O (4g) [Na]OI.[Na]
O (8h) [Na]OI.[O][Na] | I2Na4O12 | Na Na Na Na I I O O O O O O O O O O O O 0 13 o o o 0 16 o o + 0 10 o o o 0 11 o o o 0 12 o o o 0 17 o o + 1 12 - - o 1 14 - o o 1 11 - o o 1 15 o - o 1 10 o - o 1 13 o o o 2 16 o o o 2 8 o o o 2 7 o o o 2 6 o o o 2 17 o o o 2 9 o o o 3 9 - - o 3 6 - o o 3 14 - o o 3 7 o - o 3 15 o - o 3 8 o o o 4 17 - - o 4 11 - o - 4 6 - o o 4 10 o - - 4 7 o - o 4 16 o o o 5 8 o o o 5 13 o o o 5 15 o o o 5 14 o o o 5 9 o o o 5 12 o o o | 5.2 5.1 10.4
90 90 90
Na
0.50 0.50 0.84
Na
0.00 0.00 0.66
Na
0.50 0.50 0.16
Na
0.00 0.00 0.34
I
0.00 0.00 0.00
I
0.50 0.50 0.50
O
0.80 0.15 0.13
O
0.20 0.85 0.13
O
0.30 0.35 0.37
O
0.70 0.65 0.37
O
0.20 0.85 0.87
O
0.80 0.15 0.87
O
0.70 0.65 0.63
O
0.30 0.35 0.63
O
0.71 0.21 0.50
O
0.29 0.79 0.50
O
0.21 0.29 0.00
O
0.79 0.71 0.00 | 1.518 | -1.032528 | -0.253683 | -0.013525 | -0.013525 | -0.061557 | -0.109588 | -0.133604 | -0.15762 | -0.205652 | -0.253683 |
mb-mp-gap-000128 | data_EuH9C5(NO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86
_cell_length_b 6.95
_cell_length_c 6.95
_cell_angle_alpha 65.13
_cell_angle_beta 74.44
_cell_angle_gamma 74.44
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuH9C5(NO4)2
_chemical_formula_sum 'Eu1 H9 C5 N2 O8'
_cell_volume 284.9
_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
Eu Eu0 1 0.0 0.67 0.33 1.0
H H1 1 0.42 0.32 0.12 1.0
H H2 1 0.58 0.88 0.68 1.0
H H3 1 0.54 0.41 0.85 1.0
H H4 1 0.46 0.15 0.59 1.0
H H5 1 0.81 0.15 0.89 1.0
H H6 1 0.19 0.11 0.85 1.0
H H7 1 0.5 0.75 0.25 1.0
H H8 1 0.88 0.14 0.48 1.0
H H9 1 0.12 0.52 0.86 1.0
C C10 1 0.7 0.15 0.04 1.0
C C11 1 0.3 0.96 0.85 1.0
C C12 1 0.5 0.61 0.39 1.0
C C13 1 0.04 0.15 0.38 1.0
C C14 1 0.96 0.62 0.85 1.0
N N15 1 0.54 0.3 0.0 1.0
N N16 1 0.46 1.0 0.7 1.0
O O17 1 0.73 0.0 0.22 1.0
O O18 1 0.27 0.78 1.0 1.0
O O19 1 0.34 0.52 0.47 1.0
O O20 1 0.66 0.53 0.48 1.0
O O21 1 0.12 0.31 0.34 1.0
O O22 1 0.88 0.66 0.69 1.0
O O23 1 0.12 0.99 0.31 1.0
O O24 1 0.88 0.69 0.01 1.0
| data_EuH9C5(NO4)2
_symmetry_space_group_name_H-M C2
_cell_length_a 11.71
_cell_length_b 7.48
_cell_length_c 6.86
_cell_angle_alpha 90.0
_cell_angle_beta 108.56
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 5
_chemical_formula_structural EuH9C5(NO4)2
_chemical_formula_sum 'Eu2 H18 C10 N4 O16'
_cell_volume 569.8
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -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
Eu Eu0 2 0.0 0.67 0.0 1.0
H H1 4 0.02 0.13 0.19 1.0
H H2 4 0.13 0.28 0.46 1.0
H H3 4 0.19 0.33 0.88 1.0
H H4 4 0.22 0.1 0.58 1.0
H H5 2 0.0 0.75 0.5 1.0
C C6 4 0.09 0.06 0.3 1.0
C C7 4 0.24 0.39 0.04 1.0
C C8 2 0.0 0.61 0.5 1.0
N N9 4 0.15 0.15 0.46 1.0
O O10 4 0.01 0.53 0.34 1.0
O O11 4 0.11 0.89 0.27 1.0
O O12 4 0.15 0.84 0.88 1.0
O O13 4 0.18 0.49 0.12 1.0
| Eu
H 1 3.7
H 1 5.9 2 90
H 3 3.0 1 63 2 -60
H 2 3.0 4 27 1 -113
H 4 2.2 5 79 3 -122
H 5 2.2 4 79 1 -75
H 1 3.5 2 62 3 22
H 5 2.7 6 50 4 126
H 4 2.7 7 50 1 52
C 2 2.1 9 60 5 -139
C 3 2.1 10 60 4 -139
C 8 1.1 4 25 5 0
C 2 3.0 1 62 5 78
C 3 3.0 4 74 6 -22
N 2 1.0 11 33 5 157
N 3 1.0 12 33 4 157
O 11 1.3 16 125 2 -4
O 12 1.3 17 125 3 -4
O 13 1.3 8 117 5 -59
O 13 1.3 8 117 20 180
O 14 1.3 2 42 1 -12
O 15 1.3 3 42 21 28
O 1 2.5 8 51 20 123
O 8 2.7 21 79 13 -137 | Eu H H H H H H H H H C C C C C N N O O O O O O O O | Eu H H H H H H H H H C C C C C N N O O O O O O O O 6.86 6.95 6.95 65 74 74 | C2
Eu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O]
H (1b) [CH]
C (1b) [O]C=O
H (2c) [CH]
H (2c) [CH]
O (2c) [C]=O
O (2c) [C]=O
O (2c) [C]=O
O (2c) [C]=O
N (2c) [C]N
H (2c) [NH]
H (2c) [NH]
C (2c) [N]C=O
C (2c) [O]C=O | C5H9EuN2O8 | Eu H H H H H H H H H C C C C C N N O O O O O O O O 0 22 - o o 0 20 - o o 0 17 - + o 0 24 - o o 0 21 o o o 0 19 o o o 0 18 o o - 0 23 o o o 1 15 o o o 2 16 o o o 3 15 o o + 4 16 o - o 5 10 o o + 6 11 o - o 7 12 o o o 8 13 + o o 9 14 - o o 10 15 o o o 10 17 o o o 11 18 o o o 11 16 o o o 12 19 o o o 12 20 o o o 13 23 o - o 13 21 o o o 14 22 o o o 14 24 o o + | 6.9 6.9 6.9
65 74 74
Eu
0.00 0.67 0.33
H
0.42 0.32 0.12
H
0.58 0.88 0.68
H
0.54 0.41 0.85
H
0.46 0.15 0.59
H
0.81 0.15 0.89
H
0.19 0.11 0.85
H
0.50 0.75 0.25
H
0.88 0.14 0.48
H
0.12 0.52 0.86
C
0.70 0.15 0.04
C
0.30 0.96 0.85
C
0.50 0.61 0.39
C
0.04 0.15 0.38
C
0.96 0.62 0.85
N
0.54 0.30 0.00
N
0.46 1.00 0.70
O
0.73 0.00 0.22
O
0.27 0.78 1.00
O
0.34 0.52 0.47
O
0.66 0.53 0.48
O
0.12 0.31 0.34
O
0.88 0.66 0.69
O
0.12 0.99 0.31
O
0.88 0.69 0.01 | 1.547 | -8.666325 | -0.236974 | -0.588684 | -0.588684 | -0.518342 | -0.448 | -0.412829 | -0.377658 | -0.307316 | -0.236974 |
mb-mp-gap-000130 | data_CdNO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01
_cell_length_b 7.42
_cell_length_c 11.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNO4
_chemical_formula_sum 'Cd4 N4 O16'
_cell_volume 332.9
_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
Cd Cd0 1 0.93 0.73 0.37 1.0
Cd Cd1 1 0.57 0.27 0.87 1.0
Cd Cd2 1 0.43 0.77 0.63 1.0
Cd Cd3 1 0.07 0.23 0.13 1.0
N N4 1 0.7 0.84 0.14 1.0
N N5 1 0.8 0.16 0.64 1.0
N N6 1 0.2 0.66 0.86 1.0
N N7 1 0.3 0.34 0.36 1.0
O O8 1 0.57 0.91 0.05 1.0
O O9 1 0.93 0.09 0.55 1.0
O O10 1 0.07 0.59 0.95 1.0
O O11 1 0.43 0.41 0.45 1.0
O O12 1 0.91 0.94 0.2 1.0
O O13 1 0.59 0.06 0.7 1.0
O O14 1 0.41 0.56 0.8 1.0
O O15 1 0.09 0.44 0.3 1.0
O O16 1 0.63 0.69 0.18 1.0
O O17 1 0.87 0.31 0.68 1.0
O O18 1 0.13 0.81 0.82 1.0
O O19 1 0.37 0.19 0.32 1.0
O O20 1 0.43 0.83 0.43 1.0
O O21 1 0.07 0.17 0.93 1.0
O O22 1 0.93 0.67 0.57 1.0
O O23 1 0.57 0.33 0.07 1.0
| data_CdNO4
_symmetry_space_group_name_H-M P2_12_12_1
_cell_length_a 4.01
_cell_length_b 7.42
_cell_length_c 11.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 19
_chemical_formula_structural CdNO4
_chemical_formula_sum 'Cd4 N4 O16'
_cell_volume 332.9
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, 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
Cd Cd0 4 0.07 0.23 0.13 1.0
N N1 4 0.2 0.66 0.86 1.0
O O2 4 0.07 0.17 0.93 1.0
O O3 4 0.07 0.59 0.95 1.0
O O4 4 0.09 0.44 0.3 1.0
O O5 4 0.13 0.81 0.82 1.0
| Cd
Cd 1 6.7
Cd 1 3.5 2 40
Cd 1 5.8 3 95 2 78
N 1 2.9 4 64 3 -122
N 2 2.9 3 75 1 -19
N 3 2.9 2 44 6 165
N 4 2.9 1 36 6 26
O 5 1.2 1 172 4 112
O 6 1.2 8 72 2 178
O 7 1.2 2 79 3 172
O 8 1.2 6 44 1 -41
O 5 1.3 9 120 1 -67
O 6 1.3 10 120 2 -67
O 7 1.3 11 120 2 2
O 8 1.3 12 120 4 -67
O 5 1.3 13 116 9 -179
O 6 1.3 14 116 10 -179
O 7 1.3 15 116 11 -179
O 8 1.3 16 116 12 -179
O 1 2.2 3 38 17 30
O 2 2.2 11 66 14 -71
O 3 2.2 1 38 21 180
O 4 2.2 17 45 20 -95 | Cd Cd Cd Cd N N N N O O O O O O O O O O O O O O O O | Cd Cd Cd Cd N N N N O O O O O O O O O O O O O O O O 4.01 7.42 11.19 90 90 90 | P2_12_12_1
O (4a) [N]=O
O (4a) [N]=O
O (4a) [N][O]
N (4a) [O]N(=O)=O
Cd (4a) [O][Cd]([O])([O])([O])([O])[O]
O (4a) [O][Cd]O[Cd].[O].[O].[O].[O].[Cd] | Cd4N4O16 | Cd Cd Cd Cd N N N N O O O O O O O O O O O O O O O O 0 16 o o o 0 22 o o o 0 12 o o o 0 20 o o o 0 20 + o o 0 15 + o o 1 21 o o o 1 21 + o o 1 14 o o o 1 13 o o o 1 17 o o o 1 23 o o + 2 22 - o o 2 22 o o o 2 14 o o o 2 20 o o o 2 18 o o o 2 13 o + o 3 12 - - o 3 23 - o o 3 23 o o o 3 21 o o - 3 19 o o o 3 15 o o o 4 16 o o o 4 8 o o o 4 12 o o o 5 13 o o o 5 9 o o o 5 17 o o o 6 10 o o o 6 18 o o o 6 14 o o o 7 15 o o o 7 19 o o o 7 11 o o o | 4.0 7.4 11.2
90 90 90
Cd
0.93 0.73 0.37
Cd
0.57 0.27 0.87
Cd
0.43 0.77 0.63
Cd
0.07 0.23 0.13
N
0.70 0.84 0.14
N
0.80 0.16 0.64
N
0.20 0.66 0.86
N
0.30 0.34 0.36
O
0.57 0.91 0.05
O
0.93 0.09 0.55
O
0.07 0.59 0.95
O
0.43 0.41 0.45
O
0.91 0.94 0.20
O
0.59 0.06 0.70
O
0.41 0.56 0.80
O
0.09 0.44 0.30
O
0.63 0.69 0.18
O
0.87 0.31 0.68
O
0.13 0.81 0.82
O
0.37 0.19 0.32
O
0.43 0.83 0.43
O
0.07 0.17 0.93
O
0.93 0.67 0.57
O
0.57 0.33 0.07 | 2.148 | -12.463253 | 0.1093 | -0.874759 | -0.874759 | -0.677947 | -0.481135 | -0.38273 | -0.284324 | -0.087512 | 0.1093 |
mb-mp-gap-000131 | data_Ti(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95
_cell_length_b 9.97
_cell_length_c 9.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti(FeO2)2
_chemical_formula_sum 'Ti4 Fe8 O16'
_cell_volume 292.05
_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 0.5 0.57 0.37 1.0
Ti Ti1 1 0.5 0.43 0.63 1.0
Ti Ti2 1 0.5 0.93 0.37 1.0
Ti Ti3 1 0.5 0.07 0.63 1.0
Fe Fe4 1 0.0 0.75 0.62 1.0
Fe Fe5 1 0.0 0.25 0.38 1.0
Fe Fe6 1 0.5 0.75 0.11 1.0
Fe Fe7 1 0.5 0.25 0.89 1.0
Fe Fe8 1 0.0 0.58 0.87 1.0
Fe Fe9 1 0.0 0.42 0.13 1.0
Fe Fe10 1 0.0 0.92 0.87 1.0
Fe Fe11 1 0.0 0.08 0.13 1.0
O O12 1 0.0 0.5 0.5 1.0
O O13 1 0.0 0.0 0.5 1.0
O O14 1 0.5 0.5 0.0 1.0
O O15 1 0.5 0.0 0.0 1.0
O O16 1 0.5 0.75 0.46 1.0
O O17 1 0.5 0.25 0.54 1.0
O O18 1 0.0 0.75 0.97 1.0
O O19 1 0.0 0.25 0.03 1.0
O O20 1 0.5 0.89 0.71 1.0
O O21 1 0.5 0.11 0.29 1.0
O O22 1 0.5 0.61 0.71 1.0
O O23 1 0.5 0.39 0.29 1.0
O O24 1 0.0 0.89 0.24 1.0
O O25 1 0.0 0.11 0.76 1.0
O O26 1 0.0 0.61 0.24 1.0
O O27 1 0.0 0.39 0.76 1.0
| data_Ti(FeO2)2
_symmetry_space_group_name_H-M Pmma
_cell_length_a 9.97
_cell_length_b 2.95
_cell_length_c 9.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 51
_chemical_formula_structural Ti(FeO2)2
_chemical_formula_sum 'Ti4 Fe8 O16'
_cell_volume 292.05
_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+1/2, -y, z'
4 'x+1/2, y, -z'
5 'x+1/2, -y, -z'
6 '-x+1/2, y, z'
7 '-x, y, -z'
8 '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 4 0.07 0.5 0.63 1.0
Fe Fe1 4 0.08 0.0 0.13 1.0
Fe Fe2 2 0.25 0.0 0.38 1.0
Fe Fe3 2 0.25 0.5 0.89 1.0
O O4 4 0.11 0.5 0.29 1.0
O O5 4 0.11 0.0 0.76 1.0
O O6 2 0.0 0.0 0.5 1.0
O O7 2 0.0 0.5 0.0 1.0
O O8 2 0.25 0.0 0.03 1.0
O O9 2 0.25 0.5 0.54 1.0
| Ti
Ti 1 2.9
Ti 1 3.6 2 118
Ti 2 3.6 1 118 3 180
Fe 3 3.4 1 58 2 -30
Fe 2 3.4 4 58 1 30
Fe 1 3.1 3 55 5 150
Fe 2 3.1 4 55 6 150
Fe 5 3.0 2 57 8 0
Fe 6 3.0 1 57 7 0
Fe 5 3.0 9 70 3 -89
Fe 6 3.0 10 70 4 -89
O 1 2.1 2 45 5 -62
O 4 2.1 6 54 12 -47
O 10 2.1 7 49 1 -123
O 12 2.1 10 111 6 -131
O 1 2.0 3 25 5 -30
O 2 2.0 4 25 6 -30
O 9 2.0 11 28 5 180
O 12 2.0 10 28 15 -49
O 5 2.2 11 47 17 9
O 6 2.2 12 47 14 66
O 2 2.0 5 35 9 -59
O 1 2.0 6 35 10 -59
O 3 2.0 7 49 17 -104
O 4 2.0 8 49 14 -21
O 1 2.0 10 43 7 53
O 2 2.0 9 43 8 53 | Ti Ti Ti Ti Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O | Ti Ti Ti Ti Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O 2.95 9.97 9.93 90 90 90 | Pmma
O (2b) O1[Fe][Fe][Fe][Fe]1.[Fe].[Fe]
O (2c) O1[Ti][Ti][Ti][Ti]1.[Fe].[Fe]
O (2e) [Fe]O[Fe].[Fe][Fe]
Fe (2e) [O][Fe]([O])([O])([O])([O])[O].[O].[O]
Fe (2f) [O][Fe]([O])([O])([O])([O])[O].[O].[O]
O (2f) [Ti]O[Ti].[Fe][Fe]
Fe (4i) [O][Fe]([O])([O])([O])([O])[O]
O (4i) [Ti]O[Ti][Fe]1O[Fe]1.[Fe]
Ti (4j) [O][Ti]([O])([O])([O])([O])[O]
O (4j) [Ti]O[Fe]1[Fe][Fe][Fe]1 | Fe8O16Ti4 | Ti Ti Ti Ti Fe Fe Fe Fe Fe Fe Fe Fe O O O O O O O O O O O O O O O O 0 12 o o o 0 12 + o o 0 26 o o o 0 26 + o o 0 23 o o o 0 16 o o o 1 27 o o o 1 27 + o o 1 12 o o o 1 12 + o o 1 17 o o o 1 22 o o o 2 24 o o o 2 24 + o o 2 13 o + o 2 13 + + o 2 16 o o o 2 21 o + o 3 13 o o o 3 13 + o o 3 25 o o o 3 25 + o o 3 20 o - o 3 17 o o o 4 22 - o o 4 22 o o o 4 16 - o o 4 16 o o o 4 20 - o o 4 20 o o o 5 21 - o o 5 21 o o o 5 23 - o o 5 23 o o o 5 17 - o o 5 17 o o o 6 26 o o o 6 26 + o o 6 18 o o - 6 18 + o - 6 24 o o o 6 24 + o o 7 25 o o o 7 25 + o o 7 27 o o o 7 27 + o o 7 19 o o + 7 19 + o + 8 14 - o + 8 14 o o + 8 22 - o o 8 22 o o o 8 27 o o o 8 18 o o o 9 23 - o o 9 23 o o o 9 14 - o o 9 14 o o o 9 19 o o o 9 26 o o o 10 20 - o o 10 20 o o o 10 15 - + + 10 15 o + + 10 18 o o o 10 25 o + o 11 15 - o o 11 15 o o o 11 21 - o o 11 21 o o o 11 24 o - o 11 19 o o o | 2.9 10.0 9.9
90 90 90
Ti
0.50 0.57 0.37
Ti
0.50 0.43 0.63
Ti
0.50 0.93 0.37
Ti
0.50 0.07 0.63
Fe
0.00 0.75 0.62
Fe
0.00 0.25 0.38
Fe
0.50 0.75 0.11
Fe
0.50 0.25 0.89
Fe
0.00 0.58 0.87
Fe
0.00 0.42 0.13
Fe
0.00 0.92 0.87
Fe
0.00 0.08 0.13
O
0.00 0.50 0.50
O
0.00 0.00 0.50
O
0.50 0.50 0.00
O
0.50 0.00 0.00
O
0.50 0.75 0.46
O
0.50 0.25 0.54
O
0.00 0.75 0.97
O
0.00 0.25 0.03
O
0.50 0.89 0.71
O
0.50 0.11 0.29
O
0.50 0.61 0.71
O
0.50 0.39 0.29
O
0.00 0.89 0.24
O
0.00 0.11 0.76
O
0.00 0.61 0.24
O
0.00 0.39 0.76 | 1.132 | -1.550654 | -0.476082 | -0.052562 | -0.052562 | -0.137266 | -0.22197 | -0.264322 | -0.306674 | -0.391378 | -0.476082 |
mb-mp-gap-000132 | data_RbUCrIO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35
_cell_length_b 8.23
_cell_length_c 8.72
_cell_angle_alpha 87.07
_cell_angle_beta 86.6
_cell_angle_gamma 73.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbUCrIO10
_chemical_formula_sum 'Rb2 U2 Cr2 I2 O20'
_cell_volume 503.25
_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
Rb Rb0 1 0.34 0.32 0.65 1.0
Rb Rb1 1 0.66 0.68 0.35 1.0
U U2 1 0.87 0.85 0.78 1.0
U U3 1 0.13 0.15 0.22 1.0
Cr Cr4 1 0.2 0.58 0.09 1.0
Cr Cr5 1 0.8 0.42 0.91 1.0
I I6 1 0.39 0.79 0.78 1.0
I I7 1 0.61 0.21 0.22 1.0
O O8 1 0.14 0.65 0.9 1.0
O O9 1 0.86 0.35 0.1 1.0
O O10 1 0.26 0.36 0.11 1.0
O O11 1 0.74 0.64 0.89 1.0
O O12 1 0.04 0.67 0.21 1.0
O O13 1 0.96 0.33 0.79 1.0
O O14 1 0.39 0.63 0.12 1.0
O O15 1 0.61 0.37 0.88 1.0
O O16 1 0.54 0.94 0.73 1.0
O O17 1 0.46 0.06 0.27 1.0
O O18 1 0.16 0.93 0.71 1.0
O O19 1 0.84 0.07 0.29 1.0
O O20 1 0.46 0.64 0.64 1.0
O O21 1 0.54 0.36 0.36 1.0
O O22 1 0.8 0.1 0.63 1.0
O O23 1 0.2 0.9 0.37 1.0
O O24 1 0.92 0.72 0.61 1.0
O O25 1 0.08 0.28 0.39 1.0
O O26 1 0.81 0.97 0.94 1.0
O O27 1 0.19 0.03 0.06 1.0
| data_RbUCrIO10
_symmetry_space_group_name_H-M P-1
_cell_length_a 7.35
_cell_length_b 8.23
_cell_length_c 8.72
_cell_angle_alpha 87.07
_cell_angle_beta 86.6
_cell_angle_gamma 73.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural RbUCrIO10
_chemical_formula_sum 'Rb2 U2 Cr2 I2 O20'
_cell_volume 503.25
_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
Rb Rb0 2 0.34 0.32 0.65 1.0
U U1 2 0.13 0.15 0.22 1.0
Cr Cr2 2 0.2 0.58 0.09 1.0
I I3 2 0.39 0.79 0.78 1.0
O O4 2 0.04 0.67 0.21 1.0
O O5 2 0.08 0.28 0.39 1.0
O O6 2 0.14 0.65 0.9 1.0
O O7 2 0.16 0.93 0.71 1.0
O O8 2 0.19 0.03 0.06 1.0
O O9 2 0.2 0.9 0.37 1.0
O O10 2 0.26 0.36 0.11 1.0
O O11 2 0.39 0.63 0.12 1.0
O O12 2 0.46 0.64 0.64 1.0
O O13 2 0.46 0.06 0.27 1.0
| Rb
Rb 1 4.9
U 2 4.6 1 92
U 1 4.6 2 92 3 -180
Cr 4 3.8 2 38 1 139
Cr 3 3.8 1 38 2 -139
I 3 3.7 6 60 1 34
I 4 3.7 5 60 2 -34
O 7 2.6 1 55 6 -109
O 8 2.6 2 55 5 109
O 5 1.7 4 24 8 41
O 6 1.7 3 24 7 -41
O 5 1.6 11 110 4 13
O 6 1.6 12 110 3 -13
O 5 1.6 13 109 11 -120
O 6 1.6 14 109 12 120
O 7 1.9 3 35 12 171
O 8 1.9 4 35 11 -171
O 7 1.9 9 76 17 -67
O 8 1.9 10 76 18 67
O 7 1.8 19 100 17 -103
O 8 1.8 20 100 18 103
O 20 3.0 14 29 16 -43
O 19 3.0 13 29 15 43
O 3 1.8 12 87 17 -91
O 4 1.8 11 87 18 91
O 3 1.8 17 87 12 -92
O 4 1.8 18 87 11 92 | Rb Rb U U Cr Cr I I O O O O O O O O O O O O O O O O O O O O | Rb Rb U U Cr Cr I I O O O O O O O O O O O O O O O O O O O O 7.35 8.23 8.72 87 86 73 | P-1
O (2i) IO[U]
O (2i) IO[U]
O (2i) O=[Cr]
O (2i) O=[Cr]
O (2i) O=[U]
O (2i) O=[U]
O (2i) [Cr]O[U]
O (2i) [Cr]O[U]
O (2i) [O]I
I (2i) [O]I.[O].[O]
Cr (2i) [O][Cr]([O])([O])[O]
Rb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O]
U (2i) [O][U]([O])([O])([O])([O])[O].[O]
O (2i) [O][U]([O])([O])([O])[O].[O].[O].[O] | Cr2I2O20Rb2U2 | Rb Rb U U Cr Cr I I O O O O O O O O O O O O O O O O O O O O 0 25 o o o 0 8 o o o 0 13 - o o 0 22 o o o 0 16 o - o 0 21 o o o 0 20 o o o 0 15 o o o 1 21 o o o 1 14 o o o 1 20 o o o 1 17 o + o 1 23 o o o 1 12 + o o 1 9 o o o 1 24 o o o 2 26 o o o 2 24 o o o 2 22 o + o 3 25 o o o 3 27 o o o 3 23 o - o 4 10 o o o 4 8 o o - 4 12 o o o 4 14 o o o 5 15 o o o 5 13 o o o 5 9 o o + 5 11 o o o 6 18 o o o 6 20 o o o 6 16 o o o 7 17 o o o 7 21 o o o 7 19 o o o 12 23 o o o 13 22 o o o 14 23 o o o 15 22 o o o 16 22 o + o 17 23 o - o 18 22 - + o 18 23 o o o 19 22 o o o 19 23 + - o 22 24 o - o 22 26 o - o 23 27 o + o 23 25 o + o | 7.3 8.2 8.7
87 86 73
Rb
0.34 0.32 0.65
Rb
0.66 0.68 0.35
U
0.87 0.85 0.78
U
0.13 0.15 0.22
Cr
0.20 0.58 0.09
Cr
0.80 0.42 0.91
I
0.39 0.79 0.78
I
0.61 0.21 0.22
O
0.14 0.65 0.90
O
0.86 0.35 0.10
O
0.26 0.36 0.11
O
0.74 0.64 0.89
O
0.04 0.67 0.21
O
0.96 0.33 0.79
O
0.39 0.63 0.12
O
0.61 0.37 0.88
O
0.54 0.94 0.73
O
0.46 0.06 0.27
O
0.16 0.93 0.71
O
0.84 0.07 0.29
O
0.46 0.64 0.64
O
0.54 0.36 0.36
O
0.80 0.10 0.63
O
0.20 0.90 0.37
O
0.92 0.72 0.61
O
0.08 0.28 0.39
O
0.81 0.97 0.94
O
0.19 0.03 0.06 | 2.032 | -3.536704 | 0.042465 | -0.202199 | -0.202199 | -0.153266 | -0.104333 | -0.079867 | -0.055401 | -0.006468 | 0.042465 |
mb-mp-gap-000139 | data_AsS4N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58
_cell_length_b 16.64
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsS4N3
_chemical_formula_sum 'As4 S16 N12'
_cell_volume 1068.0
_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
As As0 1 0.91 0.42 0.75 1.0
As As1 1 0.41 0.08 0.75 1.0
As As2 1 0.09 0.58 0.25 1.0
As As3 1 0.59 0.92 0.25 1.0
S S4 1 0.88 0.93 0.75 1.0
S S5 1 0.38 0.57 0.75 1.0
S S6 1 0.12 0.07 0.25 1.0
S S7 1 0.62 0.43 0.25 1.0
S S8 1 0.11 0.22 0.75 1.0
S S9 1 0.61 0.28 0.75 1.0
S S10 1 0.89 0.78 0.25 1.0
S S11 1 0.39 0.72 0.25 1.0
S S12 1 0.37 0.5 0.95 1.0
S S13 1 0.87 0.0 0.55 1.0
S S14 1 0.63 0.5 0.45 1.0
S S15 1 0.13 1.0 0.05 1.0
S S16 1 0.63 0.5 0.05 1.0
S S17 1 0.13 1.0 0.45 1.0
S S18 1 0.37 0.5 0.55 1.0
S S19 1 0.87 0.0 0.95 1.0
N N20 1 0.26 0.15 0.75 1.0
N N21 1 0.76 0.35 0.75 1.0
N N22 1 0.74 0.85 0.25 1.0
N N23 1 0.24 0.65 0.25 1.0
N N24 1 0.01 0.71 0.82 1.0
N N25 1 0.51 0.79 0.68 1.0
N N26 1 0.99 0.29 0.32 1.0
N N27 1 0.49 0.21 0.18 1.0
N N28 1 0.99 0.29 0.18 1.0
N N29 1 0.49 0.21 0.32 1.0
N N30 1 0.01 0.71 0.68 1.0
N N31 1 0.51 0.79 0.82 1.0
| data_AsS4N3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 7.58
_cell_length_b 8.46
_cell_length_c 16.64
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural AsS4N3
_chemical_formula_sum 'As4 S16 N12'
_cell_volume 1068.0
_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+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, 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
As As0 4 0.09 0.25 0.58 1.0
S S1 8 0.13 0.05 1.0 1.0
S S2 4 0.11 0.75 0.22 1.0
S S3 4 0.12 0.25 0.07 1.0
N N4 8 0.01 0.68 0.71 1.0
N N5 4 0.24 0.25 0.65 1.0
| As
As 1 6.9
As 1 7.9 2 81
As 3 6.9 1 81 2 -180
S 4 4.7 1 61 3 141
S 1 4.7 3 33 5 61
S 2 4.7 3 61 1 -141
S 3 4.7 1 33 6 180
S 2 3.2 7 73 6 38
S 1 3.2 2 10 9 0
S 4 3.2 5 73 8 -38
S 3 3.2 4 10 11 0
S 6 2.0 10 60 1 -105
S 2 4.1 10 85 7 90
S 8 2.0 6 24 1 -47
S 4 4.1 12 85 11 155
S 8 2.0 15 113 12 28
S 16 3.4 4 66 12 88
S 6 2.0 15 38 8 0
S 14 3.4 2 66 10 88
N 9 1.5 2 1 10 0
N 10 1.5 1 1 15 133
N 11 1.5 4 1 12 0
N 12 1.5 3 1 19 -133
N 6 3.7 13 102 19 126
N 5 3.7 6 20 12 47
N 8 3.7 22 60 1 85
N 7 3.7 8 20 27 -35
N 27 1.1 8 81 28 77
N 28 1.1 7 81 8 65
N 25 1.1 6 81 26 77
N 26 1.1 5 81 6 65 | As As As As S S S S S S S S S S S S S S S S N N N N N N N N N N N N | As As As As S S S S S S S S S S S S S S S S N N N N N N N N N N N N 7.58 16.64 8.46 90 90 90 | Pnma
As (4c) N#[As]
S (4c) N#[S]
S (4c) [S]S[S]
N (4c) [S][N][As]
N (8d) N#N
S (8d) [S]S[S] | As4N12S16 | As As As As S S S S S S S S S S S S S S S S N N N N N N N N N N N N 0 21 o o o 1 20 o o o 2 23 o o o 3 22 o o o 4 13 o + o 4 19 o + o 5 18 o o o 5 12 o o o 6 15 o - o 6 17 o - o 7 16 o o o 7 14 o o o 8 20 o o o 9 21 o o o 10 22 o o o 11 23 o o o 12 16 o o + 13 17 + - o 14 18 o o o 15 19 - + - 24 30 o o o 25 31 o o o 26 28 o o o 27 29 o o o | 7.6 16.6 8.5
90 90 90
As
0.91 0.42 0.75
As
0.41 0.08 0.75
As
0.09 0.58 0.25
As
0.59 0.92 0.25
S
0.88 0.93 0.75
S
0.38 0.57 0.75
S
0.12 0.07 0.25
S
0.62 0.43 0.25
S
0.11 0.22 0.75
S
0.61 0.28 0.75
S
0.89 0.78 0.25
S
0.39 0.72 0.25
S
0.37 0.50 0.95
S
0.87 0.00 0.55
S
0.63 0.50 0.45
S
0.13 1.00 0.05
S
0.63 0.50 0.05
S
0.13 1.00 0.45
S
0.37 0.50 0.55
S
0.87 0.00 0.95
N
0.26 0.15 0.75
N
0.76 0.35 0.75
N
0.74 0.85 0.25
N
0.24 0.65 0.25
N
0.01 0.71 0.82
N
0.51 0.79 0.68
N
0.99 0.29 0.32
N
0.49 0.21 0.18
N
0.99 0.29 0.18
N
0.49 0.21 0.32
N
0.01 0.71 0.68
N
0.51 0.79 0.82 | 6.448 | -10.312528 | 2.586802 | -0.712715 | -0.712715 | -0.052812 | 0.607092 | 0.937043 | 1.266995 | 1.926898 | 2.586802 |
mb-mp-gap-000141 | data_SrU2Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74
_cell_length_b 8.22
_cell_length_c 12.86
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrU2Se5
_chemical_formula_sum 'Sr4 U8 Se20'
_cell_volume 818.2
_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
Sr Sr0 1 0.42 0.75 0.01 1.0
Sr Sr1 1 0.08 0.75 0.51 1.0
Sr Sr2 1 0.58 0.25 0.99 1.0
Sr Sr3 1 0.92 0.25 0.49 1.0
U U4 1 0.99 1.0 0.18 1.0
U U5 1 0.51 0.5 0.68 1.0
U U6 1 0.01 0.5 0.82 1.0
U U7 1 0.49 0.0 0.32 1.0
U U8 1 0.01 0.0 0.82 1.0
U U9 1 0.49 0.5 0.32 1.0
U U10 1 0.99 0.5 0.18 1.0
U U11 1 0.51 1.0 0.68 1.0
Se Se12 1 0.67 0.55 0.88 1.0
Se Se13 1 0.83 0.95 0.38 1.0
Se Se14 1 0.33 0.05 0.12 1.0
Se Se15 1 0.17 0.45 0.62 1.0
Se Se16 1 0.33 0.45 0.12 1.0
Se Se17 1 0.17 0.05 0.62 1.0
Se Se18 1 0.67 0.95 0.88 1.0
Se Se19 1 0.83 0.55 0.38 1.0
Se Se20 1 0.68 0.75 0.19 1.0
Se Se21 1 0.82 0.75 0.69 1.0
Se Se22 1 0.32 0.25 0.81 1.0
Se Se23 1 0.18 0.25 0.31 1.0
Se Se24 1 0.02 0.75 0.0 1.0
Se Se25 1 0.48 0.75 0.5 1.0
Se Se26 1 0.98 0.25 1.0 1.0
Se Se27 1 0.52 0.25 0.5 1.0
Se Se28 1 0.29 0.75 0.78 1.0
Se Se29 1 0.21 0.75 0.28 1.0
Se Se30 1 0.71 0.25 0.22 1.0
Se Se31 1 0.79 0.25 0.72 1.0
| data_SrU2Se5
_symmetry_space_group_name_H-M Pnma
_cell_length_a 12.86
_cell_length_b 8.22
_cell_length_c 7.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural SrU2Se5
_chemical_formula_sum 'Sr4 U8 Se20'
_cell_volume 818.2
_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+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, 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
Sr Sr0 4 0.01 0.25 0.58 1.0
U U1 8 0.18 0.0 0.01 1.0
Se Se2 8 0.12 0.55 0.67 1.0
Se Se3 4 0.0 0.25 0.98 1.0
Se Se4 4 0.19 0.25 0.32 1.0
Se Se5 4 0.22 0.75 0.29 1.0
| Sr
Sr 1 6.9
Sr 2 8.4 1 121
Sr 3 6.9 2 59 1 0
U 1 5.4 4 60 2 104
U 4 4.5 2 32 3 -14
U 6 4.2 2 62 3 4
U 4 4.5 6 88 2 -50
U 7 4.1 3 68 6 107
U 8 4.1 2 33 4 -60
U 5 4.1 10 46 4 49
U 6 4.1 2 63 7 -106
Se 6 2.9 3 39 12 29
Se 5 2.9 12 9 10 -60
Se 8 2.9 10 82 1 -18
Se 6 2.8 7 42 2 -43
Se 10 2.9 1 39 15 -18
Se 9 2.9 16 45 8 -5
Se 12 2.9 13 45 6 180
Se 10 2.8 11 42 4 43
Se 1 3.1 10 42 5 3
Se 6 3.2 12 50 13 -64
Se 3 3.1 6 42 9 -3
Se 8 3.2 10 50 15 -64
Se 1 3.1 17 77 21 -139
Se 2 3.1 6 43 12 57
Se 3 3.1 13 77 23 139
Se 4 3.1 8 43 10 57
Se 6 3.0 12 46 7 -13
Se 10 3.0 2 43 17 36
Se 8 3.0 10 46 11 -13
Se 6 3.0 4 43 13 -36 | Sr Sr Sr Sr U U U U U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se | Sr Sr Sr Sr U U U U U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 7.74 8.22 12.86 90 90 90 | Pnma
Sr (4c) [Se][Sr][Se].[Se].[Se].[Se].[Se].[Se]
Se (4c) [Se][U@]12[Se][Sr][Se][U]2[Se]1.[Se][U]1[Se][U]1[Se]
Se (4c) [Se][U]1[U][Se][U@]23[U@@]([Se]1)([Se][Sr][Se]3)[Se]2
Se (4c) [Sr][Se][U]1[Se][U]2[Se][U]2[Se][U]1
Se (8d) [Se][Sr][Se][U@]12[Se][U@]([Se]1)([Se]2)[Se].[Sr]
U (8d) [Se][U]([Se])([Se])([Se])([Se])[Se].[Se].[Se] | Se20Sr4U8 | Sr Sr Sr Sr U U U U U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 16 o o o 0 24 o o o 0 28 o o - 0 14 o + o 0 12 o o - 0 18 o o - 0 20 o o o 1 19 - o o 1 13 - o o 1 21 - o o 1 15 o o o 1 29 o o o 1 25 o o o 1 17 o + o 2 14 o o + 2 22 o o o 2 16 o o + 2 18 o - o 2 12 o o o 2 30 o o + 2 26 o o o 3 13 o - o 3 19 o o o 3 31 o o o 3 27 o o o 3 17 + o o 3 23 + o o 3 15 + o o 4 20 o o o 4 13 o o o 4 26 o + - 4 30 o + o 4 24 + o o 4 29 + o o 4 14 + + o 4 23 + + o 5 15 o o o 5 22 o o o 5 25 o o o 5 28 o o o 5 27 o o o 5 31 o o o 5 21 o o o 5 12 o o o 6 31 - o o 6 26 - o o 6 21 - o o 6 12 - o o 6 22 o o o 6 15 o o o 6 28 o o o 6 24 o o + 7 29 o - o 7 25 o - o 7 23 o o o 7 14 o o o 7 20 o - o 7 13 o - o 7 30 o o o 7 27 o o o 8 21 - - o 8 18 - - o 8 31 - o o 8 26 - o o 8 28 o - o 8 24 o - + 8 22 o o o 8 17 o o o 9 23 o o o 9 16 o o o 9 29 o o o 9 25 o o o 9 30 o o o 9 27 o o o 9 20 o o o 9 19 o o o 10 26 o o - 10 30 o o o 10 20 o o o 10 19 o o o 10 16 + o o 10 23 + o o 10 24 + o o 10 29 + o o 11 25 o o o 11 28 o o o 11 17 o + o 11 22 o + o 11 21 o o o 11 18 o o o 11 27 o + o 11 31 o + o 12 31 o o o 12 21 o o o 12 24 + o + 12 18 o o o 12 22 o o o 12 26 o o o 12 28 o o o 13 20 o o o 13 25 o o o 13 30 o + o 13 19 o o o 13 23 + + o 13 27 o + o 13 29 + o o 14 29 o - o 14 26 - o - 14 23 o o o 14 16 o o o 14 20 o - o 14 24 o - o 14 30 o o o 15 27 o o o 15 22 o o o 15 17 o o o 15 28 o o o 15 21 - o o 15 25 o o o 15 31 - o o 16 26 - o - 16 23 o o o 16 29 o o o 16 20 o o o 16 24 o o o 16 30 o o o 17 28 o - o 17 27 o o o 17 22 o o o 17 21 - - o 17 25 o - o 17 31 - o o 18 21 o o o 18 24 + o + 18 31 o + o 18 22 o + o 18 26 o + o 18 28 o o o 19 30 o o o 19 20 o o o 19 25 o o o 19 23 + o o 19 27 o o o 19 29 + o o 20 24 + o o 21 25 o o o 22 26 - o o 23 27 o o o 24 28 o o - 25 29 o o o 26 30 o o + 27 31 o o o | 7.7 8.2 12.9
90 90 90
Sr
0.42 0.75 0.01
Sr
0.08 0.75 0.51
Sr
0.58 0.25 0.99
Sr
0.92 0.25 0.49
U
0.99 1.00 0.18
U
0.51 0.50 0.68
U
0.01 0.50 0.82
U
0.49 0.00 0.32
U
0.01 0.00 0.82
U
0.49 0.50 0.32
U
0.99 0.50 0.18
U
0.51 1.00 0.68
Se
0.67 0.55 0.88
Se
0.83 0.95 0.38
Se
0.33 0.05 0.12
Se
0.17 0.45 0.62
Se
0.33 0.45 0.12
Se
0.17 0.05 0.62
Se
0.67 0.95 0.88
Se
0.83 0.55 0.38
Se
0.68 0.75 0.19
Se
0.82 0.75 0.69
Se
0.32 0.25 0.81
Se
0.18 0.25 0.31
Se
0.02 0.75 0.00
Se
0.48 0.75 0.50
Se
0.98 0.25 1.00
Se
0.52 0.25 0.50
Se
0.29 0.75 0.78
Se
0.21 0.75 0.28
Se
0.71 0.25 0.22
Se
0.79 0.25 0.72 | 6.936 | -0.198311 | 2.867969 | 0.049328 | 0.049328 | 0.613056 | 1.176785 | 1.458649 | 1.740513 | 2.304241 | 2.867969 |
mb-mp-gap-000154 | data_TmSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74
_cell_length_b 4.74
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSnPt2
_chemical_formula_sum 'Tm2 Sn2 Pt4'
_cell_volume 164.31
_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
Tm Tm0 1 0.0 0.0 0.0 1.0
Tm Tm1 1 0.0 0.0 0.5 1.0
Sn Sn2 1 0.67 0.33 0.75 1.0
Sn Sn3 1 0.33 0.67 0.25 1.0
Pt Pt4 1 0.67 0.33 0.41 1.0
Pt Pt5 1 0.33 0.67 0.59 1.0
Pt Pt6 1 0.33 0.67 0.91 1.0
Pt Pt7 1 0.67 0.33 0.09 1.0
| data_TmSnPt2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.74
_cell_length_b 4.74
_cell_length_c 8.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural TmSnPt2
_chemical_formula_sum 'Tm2 Sn2 Pt4'
_cell_volume 164.31
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, 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
Tm Tm0 2 0.0 0.0 0.0 1.0
Sn Sn1 2 0.33 0.67 0.25 1.0
Pt Pt2 4 0.33 0.67 0.91 1.0
| Tm
Tm 1 4.2
Sn 2 3.5 1 128
Sn 2 3.5 1 52 3 60
Pt 2 2.8 3 53 4 43
Pt 2 2.8 4 53 3 43
Pt 6 2.7 3 64 2 119
Pt 5 2.7 1 38 4 -96 | Tm Tm Sn Sn Pt Pt Pt Pt | Tm Tm Sn Sn Pt Pt Pt Pt 4.74 4.74 8.46 90 90 120 | P6_3/mmc
Tm (2a) [Sn]12[Pt]3456[Pt]7891[Sn]5[Pt]15%109[Tm]9%1167[Pt]6723[Sn]4[Pt]2397[Sn]6[Pt]5%112([Sn]81)[Sn]%103
Sn (2c) [Pt]12[Pt]3[Tm@@]45[Tm@]62[Pt]2789[Tm@]%101[Tm@]13[Pt]3%11%125[Pt@]54[Pt]467[Tm@@]68[Pt@@]2%10[Pt]13([Sn@@]9%114)[Tm@@]%1256
Pt (4f) [Pt@@]123[Tm]456[Sn@]71[Pt]1896[Tm@]62[Pt@@]2%10[Sn@]31[Pt@@]14[Sn@@]35[Pt@]78[Sn@@]62[Tm]9%1013 | Pt4Sn2Tm2 | Tm Tm Sn Sn Pt Pt Pt Pt 0 6 - - - 0 6 o o - 0 6 o - - 0 7 - o o 0 7 - - o 0 7 o o o 0 2 o o - 0 2 - - - 0 2 - o - 0 3 o - o 0 3 o o o 0 3 - - o 1 5 - - o 1 5 o o o 1 5 o - o 1 4 - o o 1 4 - - o 1 4 o o o 1 2 o o o 1 2 - - o 1 2 - o o 1 3 o - o 1 3 o o o 1 3 - - o 2 5 o o o 2 5 o - o 2 5 + o o 2 6 o o o 2 6 o - o 2 6 + o o 2 4 o o o 2 7 o o + 3 7 - o o 3 7 o + o 3 7 o o o 3 4 - o o 3 4 o + o 3 4 o o o 3 6 o o - 3 5 o o o 4 5 o o o 4 5 o - o 4 5 + o o 4 7 o o o 5 6 o o o 6 7 - o + 6 7 o + + 6 7 o o + | 4.7 4.7 8.5
90 90 120
Tm
0.00 0.00 0.00
Tm
0.00 0.00 0.50
Sn
0.67 0.33 0.75
Sn
0.33 0.67 0.25
Pt
0.67 0.33 0.41
Pt
0.33 0.67 0.59
Pt
0.33 0.67 0.91
Pt
0.67 0.33 0.09 | 1.466 | -0.069421 | -0.283644 | 0.059039 | 0.059039 | -0.009497 | -0.078034 | -0.112302 | -0.14657 | -0.215107 | -0.283644 |
mb-mp-gap-000155 | data_SmPOs2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.9
_cell_length_b 5.87
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.39
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmPOs2C
_chemical_formula_sum 'Sm2 P2 Os4 C2'
_cell_volume 153.46
_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
Sm Sm0 1 0.45 0.91 0.25 1.0
Sm Sm1 1 0.55 0.09 0.75 1.0
P P2 1 0.73 0.46 0.25 1.0
P P3 1 0.27 0.54 0.75 1.0
Os Os4 1 0.17 0.33 0.05 1.0
Os Os5 1 0.83 0.67 0.95 1.0
Os Os6 1 0.83 0.67 0.55 1.0
Os Os7 1 0.17 0.33 0.45 1.0
C C8 1 0.0 0.0 0.0 1.0
C C9 1 0.0 0.0 0.5 1.0
| data_SmPOs2C
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.9
_cell_length_b 11.08
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural SmPOs2C
_chemical_formula_sum 'Sm4 P4 Os8 C4'
_cell_volume 306.93
_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, -y, -z'
6 '-x, y, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
9 'x+1/2, y+1/2, z'
10 '-x+1/2, -y+1/2, -z'
11 '-x+1/2, -y+1/2, z+1/2'
12 'x+1/2, y+1/2, -z+1/2'
13 'x+1/2, -y+1/2, -z'
14 '-x+1/2, y+1/2, z'
15 '-x+1/2, y+1/2, -z+1/2'
16 '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
Sm Sm0 4 0.0 0.45 0.25 1.0
P P1 4 0.0 0.27 0.75 1.0
Os Os2 8 0.0 0.17 0.05 1.0
C C3 4 0.0 0.0 0.0 1.0
| Sm
Sm 1 6.1
P 1 3.2 2 38
P 2 3.2 3 67 1 0
Os 3 2.5 1 75 4 106
Os 4 2.5 2 75 3 -106
Os 3 2.4 4 35 6 -26
Os 4 2.4 3 35 7 -180
C 5 1.9 8 102 3 110
C 8 1.9 2 57 4 -130 | Sm Sm P P Os Os Os Os C C | Sm Sm P P Os Os Os Os C C 3.9 5.87 7.1 90 90 109 | Cmcm
C (2a) [Os]C#[Os]
Sm (2c) [C][Sm]([P])([P])([C])([C])[C].[P]
P (2c) [Sm]P123[Os]456[Os@]72[Os@]21[Sm]134[Os@@]35[Sm@]67[Os]3[Os]21
Os (4f) [C][Os]([P])([P])[P] | C2Os4P2Sm2 | Sm Sm P P Os Os Os Os C C 0 5 - o - 0 5 o o - 0 6 - o o 0 6 o o o 0 2 - o o 0 2 o o o 0 2 o + o 0 8 o + o 0 8 + + o 0 4 o + o 0 4 + + o 0 9 o + o 0 9 + + o 0 7 o + o 0 7 + + o 1 9 o o o 1 9 + o o 1 6 - - o 1 6 o - o 1 8 o o + 1 8 + o + 1 3 o - o 1 3 o o o 1 3 + o o 1 5 - - o 1 5 o - o 1 7 o o o 1 7 + o o 1 4 o o + 1 4 + o + 2 4 o o o 2 4 + o o 2 7 o o o 2 7 + o o 2 5 o o - 2 6 o o o 3 7 o o o 3 4 o o + 3 6 - o o 3 6 o o o 3 5 - o o 3 5 o o o 4 8 o o o 5 8 + + + 6 9 + + o 7 9 o o o | 3.9 5.9 7.1
90 90 109
Sm
0.45 0.91 0.25
Sm
0.55 0.09 0.75
P
0.73 0.46 0.25
P
0.27 0.54 0.75
Os
0.17 0.33 0.05
Os
0.83 0.67 0.95
Os
0.83 0.67 0.55
Os
0.17 0.33 0.45
C
0.00 0.00 0.00
C
0.00 0.00 0.50 | 0.984 | -0.464223 | -0.561354 | 0.029293 | 0.029293 | -0.088836 | -0.206966 | -0.26603 | -0.325095 | -0.443225 | -0.561354 |
mb-mp-gap-000156 | data_Sm2Ta2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88
_cell_length_b 6.68
_cell_length_c 14.31
_cell_angle_alpha 92.87
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ta2O9
_chemical_formula_sum 'Sm4 Ta4 O18'
_cell_volume 370.49
_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
Sm Sm0 1 0.0 0.01 0.7 1.0
Sm Sm1 1 1.0 0.99 0.3 1.0
Sm Sm2 1 0.5 0.49 0.8 1.0
Sm Sm3 1 0.5 0.51 0.2 1.0
Ta Ta4 1 0.0 0.27 0.96 1.0
Ta Ta5 1 1.0 0.73 0.04 1.0
Ta Ta6 1 0.5 0.23 0.54 1.0
Ta Ta7 1 0.5 0.77 0.46 1.0
O O8 1 0.0 0.58 0.92 1.0
O O9 1 1.0 0.42 0.08 1.0
O O10 1 0.5 0.92 0.58 1.0
O O11 1 0.5 0.08 0.42 1.0
O O12 1 0.51 0.84 0.78 1.0
O O13 1 0.49 0.16 0.22 1.0
O O14 1 0.01 0.66 0.72 1.0
O O15 1 0.99 0.34 0.28 1.0
O O16 1 0.0 0.0 0.0 1.0
O O17 1 0.5 0.5 0.5 1.0
O O18 1 0.5 0.3 0.95 1.0
O O19 1 0.5 0.7 0.05 1.0
O O20 1 0.0 0.2 0.55 1.0
O O21 1 1.0 0.8 0.45 1.0
O O22 1 0.0 0.24 0.82 1.0
O O23 1 1.0 0.76 0.18 1.0
O O24 1 0.5 0.26 0.68 1.0
O O25 1 0.5 0.74 0.32 1.0
| data_Sm2Ta2O9
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 6.68
_cell_length_b 3.88
_cell_length_c 15.48
_cell_angle_alpha 90.0
_cell_angle_beta 112.67
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural Sm2Ta2O9
_chemical_formula_sum 'Sm4 Ta4 O18'
_cell_volume 370.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -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
Sm Sm0 4 0.31 0.0 0.3 1.0
Ta Ta1 4 0.31 0.0 0.04 1.0
O O2 4 0.06 0.51 0.22 1.0
O O3 4 0.34 0.5 0.42 1.0
O O4 4 0.35 0.5 0.05 1.0
O O5 4 0.42 0.0 0.18 1.0
O O6 2 0.0 0.0 0.0 1.0
| Sm
Sm 1 9.6
Sm 1 4.0 2 58
Sm 2 4.0 1 58 3 180
Ta 3 3.4 1 67 4 163
Ta 4 3.4 2 67 3 -163
Ta 1 3.4 3 67 4 17
Ta 2 3.4 7 26 4 109
O 5 2.2 3 50 1 -124
O 6 2.2 4 50 2 124
O 8 2.0 3 51 2 -73
O 7 2.0 4 51 1 73
O 3 2.4 11 38 9 -54
O 4 2.4 12 38 10 54
O 13 2.4 3 65 9 -69
O 14 2.4 4 65 10 69
O 14 3.8 4 98 10 -80
O 8 1.9 7 0 11 179
O 5 2.0 3 48 9 -123
O 6 2.0 4 48 10 123
O 7 2.0 1 48 12 70
O 8 2.0 2 48 11 -70
O 5 2.0 1 21 9 0
O 6 2.0 2 21 10 0
O 7 2.0 3 21 1 -39
O 8 2.0 4 21 2 39 | Sm Sm Sm Sm Ta Ta Ta Ta O O O O O O O O O O O O O O O O O O | Sm Sm Sm Sm Ta Ta Ta Ta O O O O O O O O O O O O O O O O O O 3.88 6.68 14.31 92 90 90 | P2_1/c
O (2a) [Ta]O[Ta]
O (4e) O1[Sm]O[Ta]O[Ta]1
Sm (4e) [O][Sm]([O])([O])([O])([O])[O].[O].[O].[O]
O (4e) [O][Sm]12([O])O[Sm]O[Sm](O1)(O2)[O]
Ta (4e) [O][Ta]([O])([O])([O])([O])[O]
O (4e) [Sm]O[Ta](O[Ta])[Sm]
O (4e) [Sm]O[Ta]1(O[Sm])O[Sm]O1 | O18Sm4Ta4 | Sm Sm Sm Sm Ta Ta Ta Ta O O O O O O O O O O O O O O O O O O 0 10 - - o 0 10 o - o 0 12 - - o 0 12 o - o 0 20 o o o 0 24 - o o 0 24 o o o 0 22 o o o 0 14 o - o 1 25 o o o 1 25 + o o 1 15 o + o 1 13 o + o 1 13 + + o 1 11 o + o 1 11 + + o 1 23 o o o 1 21 o o o 2 24 o o o 2 22 o o o 2 22 + o o 2 18 o o o 2 14 o o o 2 14 + o o 2 8 o o o 2 8 + o o 2 12 o o o 3 9 - o o 3 9 o o o 3 13 o o o 3 15 - o o 3 15 o o o 3 23 - o o 3 23 o o o 3 19 o o o 3 25 o o o 4 22 o o o 4 16 o o + 4 8 o o o 4 18 - o o 4 18 o o o 4 9 - o + 5 19 o o o 5 19 + o o 5 8 + o - 5 9 o o o 5 16 + + o 5 23 o o o 6 11 o o o 6 20 o o o 6 20 + o o 6 10 o - o 6 17 o o o 6 24 o o o 7 21 - o o 7 21 o o o 7 25 o o o 7 17 o o o 7 11 o + o 7 10 o o o 8 9 - o + 8 22 o o o 9 23 o o o 10 11 o + o 10 24 o + o 11 25 o - o 12 14 o o o 12 14 + o o 13 15 - o o 13 15 o o o 18 22 + o o 18 22 o o o 19 23 o o o 19 23 - o o 20 24 o o o 20 24 - o o 21 25 + o o 21 25 o o o | 3.9 6.7 14.3
92 90 90
Sm
0.00 0.01 0.70
Sm
1.00 0.99 0.30
Sm
0.50 0.49 0.80
Sm
0.50 0.51 0.20
Ta
0.00 0.27 0.96
Ta
1.00 0.73 0.04
Ta
0.50 0.23 0.54
Ta
0.50 0.77 0.46
O
0.00 0.58 0.92
O
1.00 0.42 0.08
O
0.50 0.92 0.58
O
0.50 0.08 0.42
O
0.51 0.84 0.78
O
0.49 0.16 0.22
O
0.01 0.66 0.72
O
0.99 0.34 0.28
O
0.00 0.00 0.00
O
0.50 0.50 0.50
O
0.50 0.30 0.95
O
0.50 0.70 0.05
O
0.00 0.20 0.55
O
1.00 0.80 0.45
O
0.00 0.24 0.82
O
1.00 0.76 0.18
O
0.50 0.26 0.68
O
0.50 0.74 0.32 | 1.436 | -1.333523 | -0.300929 | -0.036203 | -0.036203 | -0.089148 | -0.142093 | -0.168566 | -0.195038 | -0.247983 | -0.300929 |
mb-mp-gap-000161 | data_LaMoO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59
_cell_length_b 7.02
_cell_length_c 13.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 110.59
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMoO5
_chemical_formula_sum 'La4 Mo4 O20'
_cell_volume 478.68
_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
La La0 1 0.13 0.78 0.44 1.0
La La1 1 0.87 0.22 0.56 1.0
La La2 1 0.37 0.72 0.94 1.0
La La3 1 0.63 0.28 0.06 1.0
Mo Mo4 1 0.94 0.86 0.13 1.0
Mo Mo5 1 0.06 0.14 0.87 1.0
Mo Mo6 1 0.56 0.64 0.63 1.0
Mo Mo7 1 0.44 0.36 0.37 1.0
O O8 1 0.05 0.52 0.05 1.0
O O9 1 0.95 0.48 0.95 1.0
O O10 1 0.45 0.98 0.55 1.0
O O11 1 0.55 0.02 0.45 1.0
O O12 1 0.84 0.83 0.57 1.0
O O13 1 0.16 0.17 0.43 1.0
O O14 1 0.66 0.67 0.07 1.0
O O15 1 0.34 0.33 0.93 1.0
O O16 1 0.24 0.95 0.06 1.0
O O17 1 0.76 0.05 0.94 1.0
O O18 1 0.26 0.55 0.56 1.0
O O19 1 0.74 0.45 0.44 1.0
O O20 1 0.99 0.77 0.26 1.0
O O21 1 0.01 0.23 0.74 1.0
O O22 1 0.51 0.73 0.76 1.0
O O23 1 0.49 0.27 0.24 1.0
O O24 1 0.15 0.93 0.84 1.0
O O25 1 0.85 0.07 0.16 1.0
O O26 1 0.35 0.57 0.34 1.0
O O27 1 0.65 0.43 0.66 1.0
| data_LaMoO5
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 5.59
_cell_length_b 13.05
_cell_length_c 7.27
_cell_angle_alpha 90.0
_cell_angle_beta 115.4
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 14
_chemical_formula_structural LaMoO5
_chemical_formula_sum 'La4 Mo4 O20'
_cell_volume 478.68
_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+1/2, -z+1/2'
4 'x, -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
La La0 4 0.35 0.06 0.72 1.0
Mo Mo1 4 0.08 0.13 0.14 1.0
O O2 4 0.01 0.57 0.17 1.0
O O3 4 0.21 0.24 0.73 1.0
O O4 4 0.23 0.66 0.57 1.0
O O5 4 0.28 0.06 0.05 1.0
O O6 4 0.46 0.55 0.02 1.0
| La
La 1 6.9
La 1 6.7 2 63
La 2 6.7 1 63 3 180
Mo 4 3.9 1 56 2 -98
Mo 3 3.9 2 56 1 98
Mo 1 3.9 2 31 3 18
Mo 2 3.9 7 60 1 0
O 4 4.1 5 73 8 77
O 3 4.1 6 73 7 -77
O 1 2.4 7 47 8 -141
O 2 2.4 8 47 7 141
O 7 1.8 11 68 1 119
O 8 1.8 12 68 2 -119
O 5 1.8 4 36 9 -19
O 6 1.8 3 36 10 19
O 9 2.9 15 73 5 39
O 10 2.9 16 73 6 -39
O 7 1.8 1 35 11 156
O 8 1.8 2 35 12 -156
O 5 1.8 15 111 20 6
O 6 1.8 16 111 19 -6
O 7 1.8 3 12 13 -27
O 8 1.8 4 12 14 27
O 3 2.5 23 75 11 8
O 4 2.5 24 75 12 -8
O 8 1.8 1 24 24 23
O 7 1.8 2 24 23 -23 | La La La La Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O | La La La La Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 5.59 7.02 13.05 90 90 110 | P2_1/c
O (4e) O=[Mo]
O (4e) [Mo]O[La]
O (4e) [Mo]O[La]
O (4e) [Mo]O[La]
La (4e) [O]O[La].[O].[O].[O].[O].[O].[O]
Mo (4e) [O][Mo]([O])([O])[O]
O (4e) [O][O] | La4Mo4O20 | La La La La Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 0 20 - o o 0 19 - o o 0 13 o + o 0 12 - o o 0 26 o o o 0 18 o o o 0 11 o + o 0 10 o o o 1 11 o o o 1 10 o - o 1 19 o o o 1 27 o o o 1 13 + o o 1 12 o - o 1 18 + o o 1 21 + o o 2 8 o o + 2 9 - o o 2 24 o o o 2 16 o o + 2 15 o o o 2 14 o o + 2 22 o o o 2 17 o + o 3 16 o - o 3 23 o o o 3 15 o o - 3 14 o o o 3 17 o o - 3 25 o o o 3 8 + o o 3 9 o o - 4 14 o o o 4 25 o + o 4 20 o o o 4 16 + o o 5 17 - o o 5 21 o o o 5 24 o - o 5 15 o o o 6 18 o o o 6 22 o o o 6 27 o o o 6 12 o o o 7 13 o o o 7 26 o o o 7 23 o o o 7 19 o o o 8 9 - o - 10 11 o + o | 5.6 7.0 13.0
90 90 110
La
0.13 0.78 0.44
La
0.87 0.22 0.56
La
0.37 0.72 0.94
La
0.63 0.28 0.06
Mo
0.94 0.86 0.13
Mo
0.06 0.14 0.87
Mo
0.56 0.64 0.63
Mo
0.44 0.36 0.37
O
0.05 0.52 0.05
O
0.95 0.48 0.95
O
0.45 0.98 0.55
O
0.55 0.02 0.45
O
0.84 0.83 0.57
O
0.16 0.17 0.43
O
0.66 0.67 0.07
O
0.34 0.33 0.93
O
0.24 0.95 0.06
O
0.76 0.05 0.94
O
0.26 0.55 0.56
O
0.74 0.45 0.44
O
0.99 0.77 0.26
O
0.01 0.23 0.74
O
0.51 0.73 0.76
O
0.49 0.27 0.24
O
0.15 0.93 0.84
O
0.85 0.07 0.16
O
0.35 0.57 0.34
O
0.65 0.43 0.66 | 1.492 | -1.904921 | -0.268663 | -0.079254 | -0.079254 | -0.117136 | -0.155018 | -0.173959 | -0.1929 | -0.230782 | -0.268663 |
mb-mp-gap-000163 | data_Ce7Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23
_cell_length_b 9.49
_cell_length_c 9.49
_cell_angle_alpha 120.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce7Pt3
_chemical_formula_sum 'Ce14 Pt6'
_cell_volume 485.42
_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
Ce Ce0 1 0.84 0.87 0.73 1.0
Ce Ce1 1 0.84 0.87 0.13 1.0
Ce Ce2 1 0.34 0.13 0.27 1.0
Ce Ce3 1 0.84 0.27 0.13 1.0
Ce Ce4 1 0.34 0.13 0.87 1.0
Ce Ce5 1 0.34 0.73 0.87 1.0
Ce Ce6 1 0.79 0.67 0.33 1.0
Ce Ce7 1 0.29 0.33 0.67 1.0
Ce Ce8 1 0.78 0.2 0.4 1.0
Ce Ce9 1 0.78 0.2 0.8 1.0
Ce Ce10 1 0.28 0.8 0.6 1.0
Ce Ce11 1 0.78 0.6 0.8 1.0
Ce Ce12 1 0.28 0.8 0.2 1.0
Ce Ce13 1 0.28 0.4 0.2 1.0
Pt Pt14 1 0.55 0.51 0.02 1.0
Pt Pt15 1 0.55 0.51 0.49 1.0
Pt Pt16 1 0.05 0.49 0.98 1.0
Pt Pt17 1 0.55 0.98 0.49 1.0
Pt Pt18 1 0.05 0.49 0.51 1.0
Pt Pt19 1 0.05 0.02 0.51 1.0
| data_Ce7Pt3
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 9.49
_cell_length_b 9.49
_cell_length_c 6.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 186
_chemical_formula_structural Ce7Pt3
_chemical_formula_sum 'Ce14 Pt6'
_cell_volume 485.42
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, 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
Ce Ce0 6 0.13 0.27 0.16 1.0
Ce Ce1 6 0.2 0.4 0.72 1.0
Ce Ce2 2 0.33 0.67 0.21 1.0
Pt Pt3 6 0.02 0.51 0.45 1.0
| Ce
Ce 1 5.7
Ce 1 6.8 2 82
Ce 3 3.8 1 56 2 46
Ce 3 5.7 1 82 4 134
Ce 1 3.8 3 56 5 -46
Ce 1 3.3 4 30 2 10
Ce 3 3.3 6 30 5 10
Ce 4 2.9 3 50 8 43
Ce 5 3.0 8 74 9 31
Ce 6 2.9 1 64 7 -41
Ce 1 2.9 6 50 8 -43
Ce 2 3.6 11 39 7 128
Ce 3 2.9 4 64 11 42
Pt 13 2.9 14 50 7 61
Pt 11 2.9 14 50 12 5
Pt 8 3.0 6 67 5 45
Pt 13 2.9 11 50 7 -61
Pt 11 3.0 14 50 8 -40
Pt 8 3.0 3 67 5 -45 | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Pt Pt Pt Pt Pt Pt | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Pt Pt Pt Pt Pt Pt 6.23 9.49 9.49 120 90 90 | P6_3mc
Ce (2b) [Pt]123[Ce]4567[Pt]892[Ce]2%10%111[Ce]1%1234[Pt]35[Pt]457[Ce]768[Ce]69%10[Pt]89%11[Pt]21[Ce]%12348[Ce]5769
Pt (6c) [Ce]12345[Ce]6789[Ce]%10%11%123[Ce]3%132[Ce]2%141[Pt]1%1546[Pt]457%10[Ce]563%14[Ce]32%15[Ce]281[Ce]19%11[Pt]%12%135[Ce]46321
Ce (6c) [Pt]1234[Ce]5678[Pt]9%10%113[Ce]3%12%134[Ce]4%142[Ce@]21[Pt]1%155[Pt]5%16%178[Ce]8693[Ce]37%105[Ce]5%11%13[Ce@@]%12%14[Ce@@]67[Ce]421[Ce]%15%1686[Ce]%17357
Ce (6c) [Pt]12[Ce]345[Ce]6782[Pt@]21[Ce]1957[Pt@]53[Ce]3461[Ce@@]82[Pt@@]953 | Ce14Pt6 | Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Pt Pt Pt Pt Pt Pt 0 15 o o o 0 10 o o o 0 10 + o o 0 6 o o o 0 11 o o o 0 9 o + o 0 17 o o o 0 18 + o o 0 19 + + o 1 11 o o - 1 14 o o o 1 12 o o o 1 12 + o o 1 6 o o o 1 8 o + o 1 17 o o o 1 16 + o - 1 19 + + o 2 19 o o o 2 12 o - o 2 13 o o o 2 18 o o o 2 7 o o o 2 8 - o o 2 8 o o o 2 17 o - o 2 15 o o o 3 9 o o - 3 8 o o o 3 14 o o o 3 15 o o o 3 13 o o o 3 13 + o o 3 6 o o o 3 16 + o - 3 18 + o o 4 19 o o o 4 10 o - o 4 16 o o o 4 7 o o o 4 9 - o o 4 9 o o o 4 13 o o + 4 17 o - o 4 14 o o + 5 18 o o o 5 11 - o o 5 11 o o o 5 16 o o o 5 7 o o o 5 10 o o o 5 12 o o + 5 15 o o o 5 14 o o + 6 14 o o o 6 15 o o o 6 17 o o o 6 16 + o - 6 18 + o o 6 13 + o o 6 19 + + o 6 12 + o o 6 10 + o o 7 19 o o o 7 18 o o o 7 16 o o o 7 8 o o o 7 9 o o o 7 17 o - o 7 15 o o o 7 11 o o o 7 14 o o + 8 17 o - o 8 15 o o o 8 19 + o o 8 18 + o o 9 17 o - o 9 14 o o + 9 19 + o o 9 16 + o o 10 18 o o o 10 19 o + o 10 15 o o o 10 17 o o o 11 15 o o o 11 14 o o + 11 18 + o o 11 16 + o o 12 16 o o - 12 19 o + o 12 14 o o o 12 17 o o o 13 16 o o - 13 18 o o o 13 14 o o o 13 15 o o o 14 16 o o - 14 16 + o - 15 18 o o o 15 18 + o o 17 19 o + o 17 19 + + o | 6.2 9.5 9.5
120 90 90
Ce
0.84 0.87 0.73
Ce
0.84 0.87 0.13
Ce
0.34 0.13 0.27
Ce
0.84 0.27 0.13
Ce
0.34 0.13 0.87
Ce
0.34 0.73 0.87
Ce
0.79 0.67 0.33
Ce
0.29 0.33 0.67
Ce
0.78 0.20 0.40
Ce
0.78 0.20 0.80
Ce
0.28 0.80 0.60
Ce
0.78 0.60 0.80
Ce
0.28 0.80 0.20
Ce
0.28 0.40 0.20
Pt
0.55 0.51 0.02
Pt
0.55 0.51 0.49
Pt
0.05 0.49 0.98
Pt
0.55 0.98 0.49
Pt
0.05 0.49 0.51
Pt
0.05 0.02 0.51 | 0.662 | -0.117847 | -0.746879 | 0.055391 | 0.055391 | -0.105063 | -0.265517 | -0.345744 | -0.425971 | -0.586425 | -0.746879 |
mb-mp-gap-000164 | data_AgBi2WO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29
_cell_length_b 7.68
_cell_length_c 7.68
_cell_angle_alpha 97.49
_cell_angle_beta 116.85
_cell_angle_gamma 116.85
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBi2WO8
_chemical_formula_sum 'Ag2 Bi4 W2 O16'
_cell_volume 353.3
_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
Ag Ag0 1 0.6 0.72 0.72 1.0
Ag Ag1 1 0.4 0.28 0.28 1.0
Bi Bi2 1 0.99 0.25 0.25 1.0
Bi Bi3 1 0.01 0.75 0.75 1.0
Bi Bi4 1 0.5 0.83 0.17 1.0
Bi Bi5 1 0.5 0.17 0.83 1.0
W W6 1 0.0 0.75 0.25 1.0
W W7 1 0.0 0.25 0.75 1.0
O O8 1 0.85 0.44 0.16 1.0
O O9 1 0.15 0.56 0.84 1.0
O O10 1 0.15 0.84 0.56 1.0
O O11 1 0.85 0.16 0.44 1.0
O O12 1 0.74 0.72 0.2 1.0
O O13 1 0.26 0.28 0.8 1.0
O O14 1 0.26 0.8 0.28 1.0
O O15 1 0.74 0.2 0.72 1.0
O O16 1 0.86 0.69 0.93 1.0
O O17 1 0.14 0.31 0.07 1.0
O O18 1 0.14 0.07 0.31 1.0
O O19 1 0.86 0.93 0.69 1.0
O O20 1 0.65 0.99 0.99 1.0
O O21 1 0.35 0.01 0.01 1.0
O O22 1 0.73 0.47 0.47 1.0
O O23 1 0.27 0.53 0.53 1.0
| data_AgBi2WO8
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.13
_cell_length_b 11.55
_cell_length_c 7.5
_cell_angle_alpha 90.0
_cell_angle_beta 126.42
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural AgBi2WO8
_chemical_formula_sum 'Ag4 Bi8 W4 O32'
_cell_volume 706.59
_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'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, 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
Ag Ag0 4 0.12 0.0 0.4 1.0
Bi Bi1 4 0.0 0.33 0.5 1.0
Bi Bi2 4 0.24 0.5 0.99 1.0
W W3 4 0.0 0.25 0.0 1.0
O O4 8 0.05 0.36 0.85 1.0
O O5 8 0.06 0.12 0.86 1.0
O O6 8 0.22 0.24 0.26 1.0
O O7 4 0.16 0.5 0.65 1.0
O O8 4 0.24 0.5 0.27 1.0
| Ag
Ag 1 3.6
Bi 2 5.1 1 115
Bi 1 5.1 2 115 3 180
Bi 2 4.2 1 65 3 -90
Bi 1 4.2 2 65 3 -90
W 4 3.8 5 29 1 -165
W 4 3.8 6 29 1 165
O 3 2.2 2 47 5 -12
O 8 2.0 4 26 1 39
O 7 2.0 4 26 10 -69
O 3 2.2 9 92 2 -15
O 5 2.4 9 13 2 147
O 8 1.9 6 13 10 4
O 7 1.9 5 13 11 -4
O 6 2.4 12 13 2 -147
O 1 2.2 16 41 6 100
O 2 2.2 15 41 5 -100
O 2 2.2 18 79 14 39
O 1 2.2 17 79 13 -39
O 1 2.5 10 60 11 75
O 2 2.5 12 60 9 75
O 2 2.0 9 48 12 66
O 1 2.0 11 48 10 66 | Ag Ag Bi Bi Bi Bi W W O O O O O O O O O O O O O O O O | Ag Ag Bi Bi Bi Bi W W O O O O O O O O O O O O O O O O 8.29 7.68 7.68 97 116 116 | C2/m
W (2g) [O][W]([O])([O])([O])([O])[O]
Bi (2h) [O][Bi]([O])[O].[O].[O].[O]
O (2i) [Ag]O[Bi]
Ag (2i) [O][Ag]([O])([O])[O]
O (2i) [O][Bi](O[Bi])O[Bi][O].[Ag]
Bi (2i) [O][Bi]([O])[O].[O].[O].[O]
O (4j) [Bi]O[W]([O])([O])[O].[Ag]
O (4j) [Bi]O[W]([O])[O].[Bi]
O (4j) [W]O[Bi] | Ag2Bi4O16W2 | Ag Ag Bi Bi Bi Bi W W O O O O O O O O O O O O O O O O 0 23 o o o 0 20 o o o 0 16 o o o 0 19 o o o 1 18 o o o 1 17 o o o 1 21 o o o 1 22 o o o 2 20 o - - 2 11 o o o 2 8 o o o 2 18 + o o 2 17 + o o 2 23 + o o 3 22 - o o 3 16 - o o 3 19 - o o 3 9 o o o 3 10 o o o 3 21 o + + 4 9 o o - 4 14 o o o 4 21 o + o 4 12 o o o 4 20 o o - 4 11 o + o 5 10 o - o 5 21 o o + 5 13 o o o 5 20 o - o 5 15 o o o 5 8 o o + 6 16 - o - 6 12 - o o 6 18 o + o 6 8 - o o 6 14 o o o 6 10 o o o 7 11 - o o 7 15 - o o 7 9 o o o 7 19 - - o 7 13 o o o 7 17 o o + 20 21 o + + | 8.3 7.7 7.7
97 116 116
Ag
0.60 0.72 0.72
Ag
0.40 0.28 0.28
Bi
0.99 0.25 0.25
Bi
0.01 0.75 0.75
Bi
0.50 0.83 0.17
Bi
0.50 0.17 0.83
W
0.00 0.75 0.25
W
0.00 0.25 0.75
O
0.85 0.44 0.16
O
0.15 0.56 0.84
O
0.15 0.84 0.56
O
0.85 0.16 0.44
O
0.74 0.72 0.20
O
0.26 0.28 0.80
O
0.26 0.80 0.28
O
0.74 0.20 0.72
O
0.86 0.69 0.93
O
0.14 0.31 0.07
O
0.14 0.07 0.31
O
0.86 0.93 0.69
O
0.65 0.99 0.99
O
0.35 0.01 0.01
O
0.73 0.47 0.47
O
0.27 0.53 0.53 | 3.238 | -1.111521 | 0.737318 | -0.019476 | -0.019476 | 0.131882 | 0.283241 | 0.358921 | 0.4346 | 0.585959 | 0.737318 |
mb-mp-gap-000166 | data_ZrCrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 5.08
_cell_angle_alpha 93.16
_cell_angle_beta 55.63
_cell_angle_gamma 119.38
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCu
_chemical_formula_sum 'Zr2 Cr2 Cu2'
_cell_volume 89.9
_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
Zr Zr0 1 0.5 0.74 0.76 1.0
Zr Zr1 1 0.0 0.01 0.99 1.0
Cr Cr2 1 0.75 0.38 0.88 1.0
Cr Cr3 1 0.25 0.38 0.38 1.0
Cu Cu4 1 0.25 0.88 0.38 1.0
Cu Cu5 1 0.75 0.38 0.38 1.0
| data_ZrCrCu
_symmetry_space_group_name_H-M Imma
_cell_length_a 4.74
_cell_length_b 5.13
_cell_length_c 7.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural ZrCrCu
_chemical_formula_sum 'Zr4 Cr4 Cu4'
_cell_volume 179.79
_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+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, 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
Zr Zr0 4 0.0 0.25 0.88 1.0
Cr Cr1 4 0.25 0.25 0.25 1.0
Cu Cu2 4 0.0 0.0 0.5 1.0
| Zr
Zr 1 3.1
Cr 1 3.0 2 59
Cr 2 3.0 1 59 3 -124
Cu 4 2.5 1 68 2 143
Cu 3 2.5 4 28 1 -127 | Zr Zr Cr Cr Cu Cu | Zr Zr Cr Cr Cu Cu 5.08 5.08 5.08 93 55 119 | Imma
Cu (2b) [Zr]1234[Zr]567[Cr]89%102[Zr]2%111[Cr]1%12%133[Cu]3%1445[Zr]456[Cr]6%1578[Cu]789%11[Zr]921[Cr]%13%144([Cu]%10%12367)[Zr]5%1589
Cr (2c) [Cr]12345[Zr]678[Zr]9%101[Zr]1%112[Cu]2%12%133[Cu]3%1446[Cr]4652[Cu]2589[Zr]873[Zr]3%13%14[Zr]7%11%12[Cu]%10142[Cr]65837
Zr (2e) [Zr]12345[Cr]678[Cu]9%103[Cu]3%112[Cr]2%121[Cu]1%13%144[Cu]4%1556[Zr]56%168[Cr]879[Zr]79%10%11[Cr]%1032[Zr]23%121[Cr]1%14%155[Zr]5%11%134[Cu]4687[Cr]%16215[Cu]9%103%114 | Cr2Cu2Zr2 | Zr Zr Cr Cr Cu Cu 0 3 o o o 0 3 o o + 0 3 + + o 0 1 o o o 0 1 o + o 0 1 + + - 0 1 + + o 0 2 - o o 0 2 o + o 0 2 o o o 0 5 - o + 0 5 o + o 0 5 o o o 0 4 o o o 0 4 o o + 0 4 + o o 1 4 - - + 1 4 o - o 1 4 o - + 1 3 - - + 1 3 o o o 1 3 o o + 1 2 - o o 1 2 - - o 1 2 o o o 1 5 - o + 1 5 - - + 1 5 o o o 2 4 o - + 2 4 + o o 2 3 o o + 2 3 + o o 2 5 o o o 2 5 o o + 3 4 o o o 3 4 o - o 3 5 - o o 3 5 o o o 4 5 - o o 4 5 o + o | 5.1 5.1 5.1
93 55 119
Zr
0.50 0.74 0.76
Zr
0.00 0.01 0.99
Cr
0.75 0.38 0.88
Cr
0.25 0.38 0.38
Cu
0.25 0.88 0.38
Cu
0.75 0.38 0.38 | 0.178 | -0.075739 | -1.025742 | 0.058563 | 0.058563 | -0.158298 | -0.375159 | -0.483589 | -0.59202 | -0.808881 | -1.025742 |
mb-mp-gap-000167 | data_VNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52
_cell_length_b 2.52
_cell_length_c 7.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi3
_chemical_formula_sum 'V1 Ni3'
_cell_volume 45.25
_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
V V0 1 0.0 0.0 0.0 1.0
Ni Ni1 1 0.5 0.5 0.25 1.0
Ni Ni2 1 0.0 0.0 0.5 1.0
Ni Ni3 1 0.5 0.5 0.75 1.0
| data_VNi3
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.52
_cell_length_b 2.52
_cell_length_c 7.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural VNi3
_chemical_formula_sum 'V1 Ni3'
_cell_volume 45.25
_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, 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'
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
V V0 1 0.0 0.0 0.0 1.0
Ni Ni1 2 0.5 0.5 0.25 1.0
Ni Ni2 1 0.0 0.0 0.5 1.0
| V
Ni 1 2.5
Ni 2 2.5 1 90
Ni 3 2.5 2 89 1 180 | V Ni Ni Ni | V Ni Ni Ni 2.52 2.52 7.12 90 90 90 | P4/mmm
V (1a) [Ni@@]123[Ni@]45[V]672[Ni@@]28[V]9%105[Ni@@]54[Ni@@]41[V]1%113[Ni@]62[Ni]23%11[V]654[V]7912[Ni]8%1036
Ni (1b) [Ni@@]123[Ni@]45[Ni@@]61[Ni]178[Ni@@]94[Ni]4%105[Ni]5%113[Ni@]32[Ni]261[Ni]163[Ni@]45[Ni]896[Ni]7%10%1121
Ni (2h) [V@]123[V@]45[Ni@@]63[Ni]378[Ni@@]92[V@]21[V@]14[Ni]4%105[Ni]567[Ni]6784[Ni]421[Ni]396[Ni]%10574 | Ni3V | V Ni Ni Ni 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 1 + o o 1 1 o + o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o | 2.5 2.5 7.1
90 90 90
V
0.00 0.00 0.00
Ni
0.50 0.50 0.25
Ni
0.00 0.00 0.50
Ni
0.50 0.50 0.75 | 0.061 | -0.062432 | -1.093153 | 0.059566 | 0.059566 | -0.170978 | -0.401522 | -0.516794 | -0.632065 | -0.862609 | -1.093153 |
mb-mp-gap-000171 | data_Ti3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16
_cell_length_b 4.16
_cell_length_c 5.13
_cell_angle_alpha 66.08
_cell_angle_beta 66.08
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3N4
_chemical_formula_sum 'Ti3 N4'
_cell_volume 72.79
_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
Ti Ti0 1 0.25 0.75 0.5 1.0
Ti Ti1 1 0.5 0.5 0.0 1.0
Ti Ti2 1 0.75 0.25 0.5 1.0
N N3 1 0.5 0.0 0.0 1.0
N N4 1 0.74 0.74 0.52 1.0
N N5 1 0.0 0.5 0.0 1.0
N N6 1 0.26 0.26 0.48 1.0
| data_Ti3N4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.16
_cell_length_b 4.16
_cell_length_c 8.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Ti3N4
_chemical_formula_sum 'Ti6 N8'
_cell_volume 145.59
_cell_formula_units_Z 2
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 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+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 4 0.0 0.5 0.25 1.0
Ti Ti1 2 0.0 0.0 0.5 1.0
N N2 4 0.0 0.0 0.26 1.0
N N3 4 0.0 0.5 0.0 1.0
| Ti
Ti 1 3.0
Ti 1 2.9 2 60
N 2 2.1 3 90 1 -145
N 3 2.1 1 45 2 128
N 2 2.1 4 90 1 -90
N 2 2.0 1 45 3 55 | Ti Ti Ti N N N N | Ti Ti Ti N N N N 4.16 4.16 5.13 66 66 90 | I4/mmm
Ti (1b) [N][Ti]([N])([N])([N])([N])[N]
N (2c) [Ti][N]([Ti])([Ti])[Ti]
Ti (2d) [N][Ti]([N])([N])([N])([N])[N]
N (2e) [Ti][N]12[Ti]3[Ti]1[Ti][Ti]23 | N4Ti3 | Ti Ti Ti N N N N 0 4 - o o 0 4 o o o 0 5 o o + 0 6 o + o 0 6 o o o 0 3 o + o 1 6 o o o 1 5 o o o 1 5 + o o 1 3 o + o 1 3 o o o 1 4 o o - 2 3 o o + 2 6 o o o 2 6 + o o 2 4 o o o 2 4 o - o 2 5 + o o | 4.2 4.2 5.1
66 66 90
Ti
0.25 0.75 0.50
Ti
0.50 0.50 0.00
Ti
0.75 0.25 0.50
N
0.50 0.00 0.00
N
0.74 0.74 0.52
N
0.00 0.50 0.00
N
0.26 0.26 0.48 | 0.327 | -0.360137 | -0.939894 | 0.037136 | 0.037136 | -0.15827 | -0.353676 | -0.451379 | -0.549082 | -0.744488 | -0.939894 |
mb-mp-gap-000172 | data_Ti2FeB2Ru2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.0
_cell_length_b 9.2
_cell_length_c 9.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeB2Ru2Rh3
_chemical_formula_sum 'Ti4 Fe2 B4 Ru4 Rh6'
_cell_volume 251.73
_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 0.0 0.18 0.68 1.0
Ti Ti1 1 0.0 0.82 0.32 1.0
Ti Ti2 1 0.0 0.32 0.18 1.0
Ti Ti3 1 0.0 0.68 0.82 1.0
Fe Fe4 1 0.0 0.5 0.5 1.0
Fe Fe5 1 0.0 0.0 0.0 1.0
B B6 1 0.0 0.63 0.12 1.0
B B7 1 0.0 0.37 0.88 1.0
B B8 1 0.0 0.87 0.62 1.0
B B9 1 0.0 0.13 0.38 1.0
Ru Ru10 1 0.5 0.71 0.57 1.0
Ru Ru11 1 0.5 0.29 0.43 1.0
Ru Ru12 1 0.5 0.79 0.07 1.0
Ru Ru13 1 0.5 0.21 0.93 1.0
Rh Rh14 1 0.5 0.57 0.28 1.0
Rh Rh15 1 0.5 0.43 0.72 1.0
Rh Rh16 1 0.5 0.07 0.22 1.0
Rh Rh17 1 0.5 0.93 0.78 1.0
Rh Rh18 1 0.5 0.0 0.5 1.0
Rh Rh19 1 0.5 0.5 0.0 1.0
| data_Ti2FeB2Ru2Rh3
_symmetry_space_group_name_H-M Pbam
_cell_length_a 9.11
_cell_length_b 9.2
_cell_length_c 3.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 55
_chemical_formula_structural Ti2FeB2Ru2Rh3
_chemical_formula_sum 'Ti4 Fe2 B4 Ru4 Rh6'
_cell_volume 251.73
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, 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 4 0.18 0.32 0.0 1.0
Fe Fe1 2 0.0 0.0 0.0 1.0
B B2 4 0.12 0.63 0.0 1.0
Ru Ru3 4 0.07 0.79 0.5 1.0
Rh Rh4 4 0.22 0.07 0.5 1.0
Rh Rh5 2 0.0 0.5 0.5 1.0
| Ti
Ti 1 6.7
Ti 1 4.7 2 45
Ti 2 4.7 1 45 3 180
Fe 2 3.4 1 0 3 0
Fe 3 3.4 1 103 5 180
B 2 2.5 3 30 5 -180
B 1 2.5 4 30 5 -180
B 4 2.5 2 28 5 -180
B 3 2.5 1 28 5 180
Ru 9 2.2 5 44 4 89
Ru 10 2.2 5 44 3 89
Ru 7 2.2 2 71 11 -99
Ru 8 2.2 1 71 12 -99
Rh 7 2.2 5 44 2 90
Rh 8 2.2 5 44 1 90
Rh 10 2.2 6 44 3 -90
Rh 9 2.2 4 71 11 -85
Rh 10 2.2 17 76 12 -80
Rh 7 2.2 15 76 13 80 | Ti Ti Ti Ti Fe Fe B B B B Ru Ru Ru Ru Rh Rh Rh Rh Rh Rh | Ti Ti Ti Ti Fe Fe B B B B Ru Ru Ru Ru Rh Rh Rh Rh Rh Rh 3.0 9.2 9.11 90 90 90 | Pbam
Fe (2a) [Rh]12[Rh]3[Ru@@]45[Ru@]62[Rh@@]27[Ru@]81[Ru@@]13[Fe]4628[Rh@@]571
Rh (2d) [Ti]1[B@]23[Ti][B@@]41[Rh]1563[Rh]2[B@]25[Ti][B@]6([Rh]41)[Ti]2
B (4g) [B]123[Ru]4567[Ru]89%101[Rh]1%11%122[Rh]234([Ti]581)[Rh]137[Ti]69[Rh]%10%111[Ti]%1223
Ti (4g) [Rh]1234[B@@]56[Rh]7891[Ti]1%104[Ru]4%11%122[Ti]2%139[Rh]9%14%104[Ru]481[B@@]17[Rh]786[Rh]635[Ru]35%112[B@]%129[Rh]2%13%145[Ti]763[Ru]4182
Rh (4h) [Fe]1234[Ru@]56[Fe]782[Ru@@]21[Ti]193[Rh]3%1047[B@@]49[Ti@@]76[Ti@@]65[B@]3([Ti@]821)[Rh]%10476
Ru (4h) [Ru]12345B6[Ti@]73[Ti@]32B1[Ti@]12[Fe]894[Fe]45([Ti@]61[Rh@@]294)[Rh@@]738 | B4Fe2Rh6Ru4Ti4 | Ti Ti Ti Ti Fe Fe B B B B Ru Ru Ru Ru Rh Rh Rh Rh Rh Rh 0 18 - o o 0 18 o o o 0 17 - - o 0 17 o - o 0 11 - o o 0 11 o o o 0 15 - o o 0 15 o o o 0 13 - o o 0 13 o o o 0 0 + o o 0 9 o o o 0 8 o - o 0 7 o o o 1 14 - o o 1 14 o o o 1 12 - o o 1 12 o o o 1 10 - o o 1 10 o o o 1 16 - + o 1 16 o + o 1 18 - + o 1 18 o + o 1 1 + o o 1 6 o o o 1 9 o + o 1 8 o o o 2 13 - o - 2 13 o o - 2 16 - o o 2 16 o o o 2 11 - o o 2 11 o o o 2 19 - o o 2 19 o o o 2 14 - o o 2 14 o o o 2 2 + o o 2 9 o o o 2 6 o o o 2 7 o o - 3 15 - o o 3 15 o o o 3 19 - o + 3 19 o o + 3 17 - o o 3 17 o o o 3 10 - o o 3 10 o o o 3 12 - o + 3 12 o o + 3 3 + o o 3 6 o o + 3 7 o o o 3 8 o o o 4 11 - o o 4 11 o o o 4 15 - o o 4 15 o o o 4 14 - o o 4 14 o o o 4 10 - o o 4 10 o o o 4 4 + o o 5 17 - - - 5 17 o - - 5 12 - - o 5 12 o - o 5 13 - o - 5 13 o o - 5 16 - o o 5 16 o o o 5 5 + o o 6 19 - o o 6 19 o o o 6 14 - o o 6 14 o o o 6 12 - o o 6 12 o o o 7 13 - o o 7 13 o o o 7 15 - o o 7 15 o o o 7 19 - o + 7 19 o o + 8 10 - o o 8 10 o o o 8 18 - + o 8 18 o + o 8 17 - o o 8 17 o o o 9 16 - o o 9 16 o o o 9 18 - o o 9 18 o o o 9 11 - o o 9 11 o o o 10 18 o + o 10 17 o o o 11 16 o o o 11 18 o o o 12 19 o o o 12 14 o o o 13 15 o o o 13 19 o o + 14 19 o o o 15 19 o o + 16 18 o o o 17 18 o + o | 3.0 9.2 9.1
90 90 90
Ti
0.00 0.18 0.68
Ti
0.00 0.82 0.32
Ti
0.00 0.32 0.18
Ti
0.00 0.68 0.82
Fe
0.00 0.50 0.50
Fe
0.00 0.00 0.00
B
0.00 0.63 0.12
B
0.00 0.37 0.88
B
0.00 0.87 0.62
B
0.00 0.13 0.38
Ru
0.50 0.71 0.57
Ru
0.50 0.29 0.43
Ru
0.50 0.79 0.07
Ru
0.50 0.21 0.93
Rh
0.50 0.57 0.28
Rh
0.50 0.43 0.72
Rh
0.50 0.07 0.22
Rh
0.50 0.93 0.78
Rh
0.50 0.00 0.50
Rh
0.50 0.50 0.00 | 1.356 | -0.633563 | -0.347022 | 0.016535 | 0.016535 | -0.056177 | -0.128888 | -0.165243 | -0.201599 | -0.27431 | -0.347022 |
mb-mp-gap-000173 | data_TcNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65
_cell_length_b 2.65
_cell_length_c 4.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcNi
_chemical_formula_sum 'Tc1 Ni1'
_cell_volume 25.63
_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
Tc Tc0 1 0.67 0.67 0.25 1.0
Ni Ni1 1 0.33 0.33 0.75 1.0
| data_TcNi
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.65
_cell_length_b 2.65
_cell_length_c 4.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 187
_chemical_formula_structural TcNi
_chemical_formula_sum 'Tc1 Ni1'
_cell_volume 25.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 '-y, -x, -z'
8 'x, x-y, z'
9 '-x+y, y, -z'
10 '-y, -x, z'
11 'x, x-y, -z'
12 '-x+y, 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
Tc Tc0 1 0.33 0.67 0.0 1.0
Ni Ni1 1 0.67 0.33 0.5 1.0
| Tc
Ni 1 2.6 | Tc Ni | Tc Ni 2.65 2.65 4.2 90 90 60 | P-6m2
Tc (1c) [Ni]1234[Ni]567[Ni]891[Tc]1%1045[Ni]45%11[Tc@@]%122[Tc@@]34[Tc@@]27[Tc@@]36[Tc@@]48[Tc@@]9%12[Ni]154[Ni]%10%1123
Ni (1f) [Tc]1234[Tc]567[Tc]891[Ni]1%1045[Tc]45%11[Ni@@]%122[Ni@]34[Ni@@]27[Ni@@]36[Ni@@]48[Ni@]9%12[Tc]154[Tc]%10%1123 | NiTc | Tc Ni 0 1 o o - 0 1 o o o 0 1 + o - 0 1 + o o 0 1 o + - 0 1 o + o 0 0 o + o 0 0 + - o 0 0 + o o 1 1 o + o 1 1 + - o 1 1 + o o | 2.7 2.7 4.2
90 90 59
Tc
0.67 0.67 0.25
Ni
0.33 0.33 0.75 | 0.063 | -0.024862 | -1.092001 | 0.062397 | 0.062397 | -0.168483 | -0.399362 | -0.514802 | -0.630242 | -0.861121 | -1.092001 |
mb-mp-gap-000177 | data_SmBiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45
_cell_length_b 4.45
_cell_length_c 10.84
_cell_angle_alpha 78.15
_cell_angle_beta 78.15
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBiTe3
_chemical_formula_sum 'Sm1 Bi1 Te3'
_cell_volume 180.66
_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
Sm Sm0 1 0.6 0.6 0.2 1.0
Bi Bi1 1 0.4 0.4 0.8 1.0
Te Te2 1 1.0 1.0 0.01 1.0
Te Te3 1 0.79 0.79 0.64 1.0
Te Te4 1 0.21 0.21 0.36 1.0
| data_SmBiTe3
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.45
_cell_length_b 4.45
_cell_length_c 31.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SmBiTe3
_chemical_formula_sum 'Sm3 Bi3 Te9'
_cell_volume 541.97
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Sm Sm0 3 0.0 0.0 0.6 1.0
Bi Bi1 3 0.0 0.0 0.4 1.0
Te Te2 3 0.0 0.0 0.21 1.0
Te Te3 3 0.0 0.0 0.79 1.0
Te Te4 3 0.0 0.0 1.0 1.0
| Sm
Bi 1 6.3
Te 1 3.3 2 128
Te 2 3.1 1 57 3 0
Te 1 3.1 2 57 4 180 | Sm Bi Te Te Te | Sm Bi Te Te Te 4.45 4.45 10.84 78 78 60 | R3m
Te (1a) [Bi][Te][Bi].[Te].[Te].[Te].[Bi]
Te (1a) [Sm][Te][Sm].[Sm].[Bi].[Bi].[Bi]
Te (1a) [Sm][Te][Sm].[Te].[Te].[Te].[Sm]
Bi (1a) [Te][Bi]([Te])[Te].[Te].[Te].[Te]
Sm (1a) [Te][Sm]([Te])([Te])([Te])([Te])[Te] | BiSmTe3 | Sm Bi Te Te Te 0 4 o o o 0 4 o + o 0 4 + o o 0 2 - o o 0 2 o - o 0 2 o o o 1 2 - - + 1 2 - o + 1 2 o - + 1 3 - o o 1 3 o - o 1 3 o o o | 4.5 4.5 10.8
78 78 60
Sm
0.60 0.60 0.20
Bi
0.40 0.40 0.80
Te
1.00 1.00 0.01
Te
0.79 0.79 0.64
Te
0.21 0.21 0.36 | 1.72 | -0.018731 | -0.137298 | 0.062859 | 0.062859 | 0.022827 | -0.017204 | -0.03722 | -0.057236 | -0.097267 | -0.137298 |
mb-mp-gap-000178 | data_Nb3Co8Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76
_cell_length_b 4.75
_cell_length_c 7.61
_cell_angle_alpha 90.0
_cell_angle_beta 89.98
_cell_angle_gamma 60.05
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Co8Si
_chemical_formula_sum 'Nb3 Co8 Si1'
_cell_volume 149.13
_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
Nb Nb0 1 0.67 0.67 0.44 1.0
Nb Nb1 1 0.67 0.67 0.07 1.0
Nb Nb2 1 0.33 0.33 0.91 1.0
Co Co3 1 1.0 0.0 0.51 1.0
Co Co4 1 0.0 1.0 0.01 1.0
Co Co5 1 0.83 0.34 0.75 1.0
Co Co6 1 0.34 0.83 0.75 1.0
Co Co7 1 0.83 0.83 0.75 1.0
Co Co8 1 0.17 0.66 0.25 1.0
Co Co9 1 0.66 0.17 0.25 1.0
Co Co10 1 0.17 0.17 0.25 1.0
Si Si11 1 0.33 0.33 0.54 1.0
| data_Nb3Co8Si
_symmetry_space_group_name_H-M P3m1
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 7.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 156
_chemical_formula_structural Nb3Co8Si
_chemical_formula_sum 'Nb3 Co8 Si1'
_cell_volume 149.06
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 '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
Nb Nb0 1 0.33 0.67 0.09 1.0
Nb Nb1 1 0.67 0.33 0.56 1.0
Nb Nb2 1 0.67 0.33 0.93 1.0
Co Co3 3 0.17 0.34 0.75 1.0
Co Co4 3 0.34 0.17 0.25 1.0
Co Co5 1 0.0 0.0 0.49 1.0
Co Co6 1 0.0 0.0 0.99 1.0
Si Si7 1 0.33 0.67 0.46 1.0
| Nb
Nb 1 2.8
Nb 1 4.5 2 142
Co 1 2.8 3 64 2 -71
Co 2 2.8 1 100 4 120
Co 4 2.3 3 37 1 61
Co 6 2.3 3 64 1 42
Co 6 2.3 7 60 1 74
Co 5 2.3 2 64 1 -35
Co 9 2.3 4 30 2 66
Co 9 2.3 10 60 5 110
Si 10 2.6 11 63 9 73 | Nb Nb Nb Co Co Co Co Co Co Co Co Si | Nb Nb Nb Co Co Co Co Co Co Co Co Si 4.76 4.75 7.61 90 89 60 | P3m1
Si (1a) [Co]12345[Co]6789[Co]%10%11%121[Nb]1%13%142[Co]2%15%165[Nb]5%1736[Co]36%189[Si]47%102[Co]24%121[Nb]18%113[Co]374[Co]4%132[Co]2%14%15[Co]8%16%17[Co]956[Co]%1813[Nb]74289
Nb (1a) [Nb]12345[Co]678[Co]9%101[Co]1%112[Co]2%123[Co]3%134[Co]456[Co]568[Nb]8%1479[Co]7%101[Nb]19%112[Co]2%123[Nb]3%1345[Co]46%14[Co]871[Co]9234.[Si]
Nb (1b) [Co]1234[Co]567[Co]891[Nb]1%10%113[Co]3%122[Nb]2%1345[Co]456[Nb]6%1478[Co]791[Co]189%11[Co]%11%15%10%12[Co]%10%1232[Co]23%134[Co]4%1356[Co]%1471([Nb]8%11%1024)[Nb]9%15%123%13
Nb (1b) [Nb]12345[Co@@]67[Co@@]81[Co@@]36[Co]1365[Co]59%102[Co]2%11%12[Co]%137([Si@@]152)[Si@@]12[Co]57%144[Co]481[Co]18%14[Nb]9%115([Co]3%101[Si@@]648)[Co]%12%1327
Co (1c) [Nb]1234[Nb]567[Co]89%102[Nb]2%111[Co]1%12%133[Co]3%1445[Nb]456[Co]6%1578[Co]789%11[Nb]921[Co]%13%144([Co]%10%12367)[Nb]5%1589
Co (1c) [Si]12[Nb]345[Co]6782[Nb]291[Si]1[Co]%10%1179[Co]7956[Si]3[Nb]1%119[Co@]13[Co@]54[Co@]21[Co]8%10735
Co (3d) [Co]12345[Co]6789[Co]%10%11%122[Nb]2%133[Nb]3%141[Co]1%1557[Co]546%10[Co]4623[Si]2%14%15[Nb]381[Nb]19%11[Nb]%12%134[Co]56231
Co (3d) [Si]12[Co]3456[Nb]781[Si]3[Nb]139[Co]%10%114[Co]4%125[Nb]5%132[Co]2%148[Co]86%104[Co]712[Nb]35%14[Co]9%11%12%138 | Co8Nb3Si | Nb Nb Nb Co Co Co Co Co Co Co Co Si 0 9 o o o 0 9 o + o 0 8 o o o 0 8 + o o 0 11 o o o 0 11 o + o 0 11 + o o 0 10 o + o 0 10 + o o 0 1 o o o 0 6 o o o 0 3 - + o 0 3 o o o 0 3 o + o 0 5 o o o 0 7 o o o 1 2 o o - 1 2 o + - 1 2 + o - 1 9 o o o 1 9 o + o 1 8 o o o 1 8 + o o 1 4 o o o 1 4 + - o 1 4 + o o 1 6 o o - 1 10 o + o 1 10 + o o 1 5 o o - 1 7 o o - 2 6 o - o 2 6 o o o 2 10 o o + 2 4 o - + 2 4 o o + 2 4 + - + 2 7 - o o 2 7 o - o 2 5 - o o 2 5 o o o 2 8 o o + 2 11 o o o 2 9 o o + 3 7 o - o 3 9 o o o 3 11 o o o 3 11 + - o 3 11 + o o 3 5 o o o 3 8 + - o 3 6 + - o 3 10 + o o 4 7 - o - 4 5 - + - 4 9 - + o 4 6 o o - 4 8 o o o 4 10 o + o 5 11 o o o 5 11 + o o 5 7 o - o 5 7 o o o 5 6 o o o 5 6 + - o 6 11 o o o 6 11 o + o 6 7 - o o 6 7 o o o 7 11 o + o 7 11 + o o 8 10 o o o 8 10 o + o 8 9 - + o 8 9 o o o 8 11 o o o 9 11 o o o 9 10 o o o 9 10 + o o 10 11 o o o | 4.8 4.8 7.6
90 89 60
Nb
0.67 0.67 0.44
Nb
0.67 0.67 0.07
Nb
0.33 0.33 0.91
Co
1.00 0.00 0.51
Co
0.00 1.00 0.01
Co
0.83 0.34 0.75
Co
0.34 0.83 0.75
Co
0.83 0.83 0.75
Co
0.17 0.66 0.25
Co
0.66 0.17 0.25
Co
0.17 0.17 0.25
Si
0.33 0.33 0.54 | 0.424379 | -0.24118 | -0.883788 | 0.046098 | 0.046098 | -0.139879 | -0.325856 | -0.418845 | -0.511833 | -0.69781 | -0.883788 |
mb-mp-gap-000180 | data_NaFe3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12
_cell_length_b 3.12
_cell_length_c 10.45
_cell_angle_alpha 81.41
_cell_angle_beta 81.41
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFe3O4
_chemical_formula_sum 'Na1 Fe3 O4'
_cell_volume 86.91
_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
Na Na0 1 0.12 0.12 0.63 1.0
Fe Fe1 1 0.38 0.38 0.87 1.0
Fe Fe2 1 0.63 0.63 0.12 1.0
Fe Fe3 1 0.88 0.88 0.37 1.0
O O4 1 0.25 0.25 0.25 1.0
O O5 1 0.74 0.74 0.78 1.0
O O6 1 0.99 0.99 0.02 1.0
O O7 1 0.51 0.51 0.46 1.0
| data_NaFe3O4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.12
_cell_length_b 3.12
_cell_length_c 30.89
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaFe3O4
_chemical_formula_sum 'Na3 Fe9 O12'
_cell_volume 260.73
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Na Na0 3 0.0 0.0 0.12 1.0
Fe Fe1 3 0.0 0.0 0.38 1.0
Fe Fe2 3 0.0 0.0 0.63 1.0
Fe Fe3 3 0.0 0.0 0.88 1.0
O O4 3 0.0 0.0 0.25 1.0
O O5 3 0.0 0.0 0.51 1.0
O O6 3 0.0 0.0 0.74 1.0
O O7 3 0.0 0.0 0.99 1.0
| Na
Fe 1 3.0
Fe 1 5.5 2 125
Fe 3 3.1 1 54 2 0
O 3 2.2 4 90 1 0
O 2 2.0 1 98 4 0
O 3 2.1 4 85 5 180
O 4 2.1 1 8 5 0 | Na Fe Fe Fe O O O O | Na Fe Fe Fe O O O O 3.12 3.12 10.45 81 81 60 | R3m
O (1a) [Fe]O[Fe]([Na])[Na].[Na][Fe]
O (1a) [Fe]O[Fe].[Fe].[Fe].[Fe].[Fe]
O (1a) [Fe]O[Fe].[Fe].[Fe].[Fe].[Fe]
O (1a) [Fe]O[Fe].[Na][Na].[Na].[Fe]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Fe (1a) [O][Fe]([O])([O])([O])([O])[O]
Na (1a) [O][Na].[O].[O].[O].[O].[O] | Fe3NaO4 | Na Fe Fe Fe O O O O 0 5 - - o 0 5 - o o 0 5 o - o 0 7 - o o 0 7 o - o 0 7 o o o 1 6 - - + 1 6 - o + 1 6 o - + 1 5 - o o 1 5 o - o 1 5 o o o 2 4 o o o 2 4 o + o 2 4 + o o 2 6 - o o 2 6 o - o 2 6 o o o 3 7 o o o 3 7 o + o 3 7 + o o 3 4 o + o 3 4 + o o 3 4 + + o | 3.1 3.1 10.5
81 81 60
Na
0.12 0.12 0.63
Fe
0.38 0.38 0.87
Fe
0.63 0.63 0.12
Fe
0.88 0.88 0.37
O
0.25 0.25 0.25
O
0.74 0.74 0.78
O
0.99 0.99 0.02
O
0.51 0.51 0.46 | 0.309 | -0.377862 | -0.950265 | 0.0358 | 0.0358 | -0.161413 | -0.358626 | -0.457232 | -0.555839 | -0.753052 | -0.950265 |
mb-mp-gap-000181 | data_La4SbTe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53
_cell_length_b 4.52
_cell_length_c 18.82
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4SbTe7
_chemical_formula_sum 'La4 Sb1 Te7'
_cell_volume 385.04
_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
La La0 1 0.75 0.75 0.14 1.0
La La1 1 0.75 0.75 0.64 1.0
La La2 1 0.25 0.25 0.36 1.0
La La3 1 0.25 0.25 0.86 1.0
Sb Sb4 1 0.75 0.25 0.0 1.0
Te Te5 1 0.75 0.75 0.32 1.0
Te Te6 1 0.75 0.75 0.82 1.0
Te Te7 1 0.25 0.25 0.18 1.0
Te Te8 1 0.25 0.25 0.68 1.0
Te Te9 1 0.75 0.25 0.5 1.0
Te Te10 1 0.25 0.75 0.5 1.0
Te Te11 1 0.25 0.75 1.0 1.0
| data_La4SbTe7
_symmetry_space_group_name_H-M P-4m2
_cell_length_a 4.52
_cell_length_b 4.52
_cell_length_c 18.82
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 115
_chemical_formula_structural La4SbTe7
_chemical_formula_sum 'La4 Sb1 Te7'
_cell_volume 385.04
_cell_formula_units_Z 1
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'
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
La La0 2 0.0 0.5 0.36 1.0
La La1 2 0.0 0.5 0.86 1.0
Sb Sb2 1 0.5 0.5 0.0 1.0
Te Te3 2 0.0 0.5 0.18 1.0
Te Te4 2 0.0 0.5 0.68 1.0
Te Te5 1 0.0 0.0 0.0 1.0
Te Te6 1 0.0 0.0 0.5 1.0
Te Te7 1 0.5 0.5 0.5 1.0
| La
La 1 9.4
La 1 5.3 2 37
La 2 5.3 3 111 1 -180
Sb 1 3.5 3 109 2 151
Te 3 3.3 1 38 2 0
Te 4 3.3 2 38 3 180
Te 1 3.3 3 38 6 180
Te 2 3.3 4 38 7 180
Te 2 3.4 3 28 9 90
Te 10 3.2 3 62 2 0
Te 4 3.5 7 75 9 -151 | La La La La Sb Te Te Te Te Te Te Te | La La La La Sb Te Te Te Te Te Te Te 4.53 4.52 18.82 90 90 90 | P-4m2
Te (1a) [Sb]1[La]2[La]3[Sb][La]1[La]1[Sb]2[Te][Sb]31
Sb (1b) [La][La][Te][La]1[Te][Sb]2[Te][La]1[Te]2
Te (1c) [La][La]1[Te][La]2[La]([Te]1)[Te][Te][Te]2
Te (1d) [La][La]1[Te][La]2[La]([Te]1)[Te][Te][Te]2
Te (2g) [Te]1[La]2[La]3[Te][La@@]41[Te][La@]13[La@]2([Te]4)[Te]1
Te (2g) [Te]1[La]2[La]3[Te][La@]41[Te][La@]13[La@]2([Te]4)[Te]1
La (2g) [Te]1[Te][Te][Te]1.[Te][La]([Te])([Te])([Te])[Te]
La (2g) [Te][La]1([Te])([Te])([Te])([Te])[Sb]2[Te][Sb]1[Te]2 | La4SbTe7 | La La La La Sb Te Te Te Te Te Te Te 0 7 o o o 0 7 o + o 0 7 + o o 0 7 + + o 0 11 o o - 0 11 + o - 0 4 o o o 0 4 o + o 0 5 o o o 1 8 o o o 1 8 o + o 1 8 + o o 1 8 + + o 1 10 o o o 1 10 + o o 1 9 o o o 1 9 o + o 1 6 o o o 2 5 - - o 2 5 - o o 2 5 o - o 2 5 o o o 2 9 - o o 2 9 o o o 2 10 o - o 2 10 o o o 2 7 o o o 3 6 - - o 3 6 - o o 3 6 o - o 3 6 o o o 3 4 - o + 3 4 o o + 3 11 o - o 3 11 o o o 3 8 o o o 4 11 o - - 4 11 o o - 4 11 + - - 4 11 + o - 5 7 o o o 5 7 o + o 5 7 + o o 5 7 + + o 6 8 o o o 6 8 o + o 6 8 + o o 6 8 + + o 9 10 o - o 9 10 o o o 9 10 + - o 9 10 + o o | 4.5 4.5 18.8
90 90 90
La
0.75 0.75 0.14
La
0.75 0.75 0.64
La
0.25 0.25 0.36
La
0.25 0.25 0.86
Sb
0.75 0.25 0.00
Te
0.75 0.75 0.32
Te
0.75 0.75 0.82
Te
0.25 0.25 0.18
Te
0.25 0.25 0.68
Te
0.75 0.25 0.50
Te
0.25 0.75 0.50
Te
0.25 0.75 1.00 | 3.303 | -0.040247 | 0.774768 | 0.061237 | 0.061237 | 0.203944 | 0.34665 | 0.418003 | 0.489356 | 0.632062 | 0.774768 |
mb-mp-gap-000182 | data_KTiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 4.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTiO2F
_chemical_formula_sum 'K1 Ti1 O2 F1'
_cell_volume 62.85
_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
K K0 1 0.0 0.0 0.0 1.0
Ti Ti1 1 0.5 0.5 0.5 1.0
O O2 1 0.5 0.0 0.5 1.0
O O3 1 0.0 0.5 0.5 1.0
F F4 1 0.5 0.5 0.0 1.0
| data_KTiO2F
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.88
_cell_length_b 3.88
_cell_length_c 4.18
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural KTiO2F
_chemical_formula_sum 'K1 Ti1 O2 F1'
_cell_volume 62.85
_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, 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'
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
K K0 1 0.0 0.0 0.0 1.0
Ti Ti1 1 0.5 0.5 0.5 1.0
O O2 2 0.0 0.5 0.5 1.0
F F3 1 0.5 0.5 0.0 1.0
| K
Ti 1 3.4
O 2 1.9 1 56
O 2 1.9 3 90 1 47
F 2 2.1 1 53 3 121 | K Ti O O F | K Ti O O F 3.88 3.88 4.18 90 90 90 | P4/mmm
K (1a) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]
F (1c) F[Ti]([K])([K])[K].[K][Ti]
Ti (1d) [O][Ti](F)(F)([O])([O])[O]
O (2e) [Ti]O[Ti] | FKO2Ti | K Ti O O F 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 4 o o o 1 4 o o + | 3.9 3.9 4.2
90 90 90
K
0.00 0.00 0.00
Ti
0.50 0.50 0.50
O
0.50 0.00 0.50
O
0.00 0.50 0.50
F
0.50 0.50 0.00 | 0.222 | -0.27765 | -1.000391 | 0.043351 | 0.043351 | -0.165398 | -0.374146 | -0.47852 | -0.582894 | -0.791643 | -1.000391 |
mb-mp-gap-000186 | data_Er(GaFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 6.56
_cell_length_c 6.69
_cell_angle_alpha 98.88
_cell_angle_beta 112.9
_cell_angle_gamma 66.62
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(GaFe)6
_chemical_formula_sum 'Er1 Ga6 Fe6'
_cell_volume 192.87
_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
Er Er0 1 0.0 0.0 0.0 1.0
Ga Ga1 1 0.5 0.5 0.0 1.0
Ga Ga2 1 0.0 0.5 0.0 1.0
Ga Ga3 1 0.65 0.33 0.63 1.0
Ga Ga4 1 0.35 0.67 0.37 1.0
Ga Ga5 1 0.02 0.33 0.37 1.0
Ga Ga6 1 0.98 0.67 0.63 1.0
Fe Fe7 1 0.71 0.8 0.22 1.0
Fe Fe8 1 0.29 0.2 0.78 1.0
Fe Fe9 1 0.49 0.8 0.78 1.0
Fe Fe10 1 0.51 0.2 0.22 1.0
Fe Fe11 1 0.5 0.0 0.5 1.0
Fe Fe12 1 0.0 0.0 0.5 1.0
| data_Er(GaFe)6
_symmetry_space_group_name_H-M Fmmm
_cell_length_a 5.2
_cell_length_b 12.04
_cell_length_c 12.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 69
_chemical_formula_structural Er(GaFe)6
_chemical_formula_sum 'Er4 Ga24 Fe24'
_cell_volume 771.47
_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'
4 'x, y, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y, -z'
8 'x, -y, z'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y, -z+1/2'
14 '-x+1/2, y, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, z+1/2'
17 'x+1/2, y+1/2, z'
18 '-x+1/2, -y+1/2, -z'
19 '-x+1/2, -y+1/2, z'
20 'x+1/2, y+1/2, -z'
21 'x+1/2, -y+1/2, -z'
22 '-x+1/2, y+1/2, z'
23 '-x+1/2, y+1/2, -z'
24 'x+1/2, -y+1/2, z'
25 'x, y+1/2, z+1/2'
26 '-x, -y+1/2, -z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'x, y+1/2, -z+1/2'
29 'x, -y+1/2, -z+1/2'
30 '-x, y+1/2, z+1/2'
31 '-x, y+1/2, -z+1/2'
32 'x, -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
Er Er0 4 0.0 0.0 0.0 1.0
Ga Ga1 16 0.0 0.17 0.18 1.0
Ga Ga2 8 0.25 0.25 0.0 1.0
Fe Fe3 16 0.0 0.1 0.39 1.0
Fe Fe4 8 0.25 0.0 0.25 1.0
| Er
Ga 1 4.9
Ga 2 2.6 1 38
Ga 3 4.2 2 72 1 76
Ga 4 2.6 3 40 2 67
Ga 3 2.8 1 59 4 -42
Ga 5 3.1 4 70 2 -87
Fe 2 2.6 7 37 5 105
Fe 6 2.7 4 59 5 -145
Fe 5 2.7 7 59 4 75
Fe 3 2.6 2 60 4 -39
Fe 9 2.5 11 29 6 117
Fe 9 2.5 6 58 12 -76 | Er Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe | Er Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe 5.2 6.56 6.69 98 112 66 | Fmmm
Er (1a) [Ga]1[Fe]234[Fe]561[Ga]2[Fe]124[Fe@]43[Ga]3[Fe]784[Fe@@]42[Ga]1[Ga]1[Fe]25([Fe@@]56[Ga]3[Fe@]35[Fe@@]12[Fe]123[Fe]84([Ga]1)[Ga]2)[Er]7
Fe (2d) [Ga]12[Fe]345[Ga]6[Fe@]73[Fe@@]34[Fe]4856[Fe@]52[Fe@@]21[Ga]4[Fe]852[Ga]73
Ga (2e) [Er]1[Fe]2345[Fe]6781[Ga]2[Ga]8[Fe]12([Ga]36)([Ga]7)[Ga]3[Ga]4[Fe]413[Ga]5[Er]24
Ga (4m) [Er]1[Fe@]23[Ga]4[Ga]5[Fe@]61[Ga]1[Fe]786[Fe]693[Ga]2[Fe]176[Ga]([Fe]45)[Ga]89
Fe (4m) [Ga][Ga]1[Fe]234[Fe]561[Fe]1783[Fe]345[Er]([Ga]2)[Fe]28([Ga]1[Ga]72)[Er]3[Ga]6 | ErFe6Ga6 | Er Ga Ga Ga Ga Ga Ga Fe Fe Fe Fe Fe Fe 0 9 - - - 0 9 o - - 0 6 - - - 0 7 - - o 0 7 o - o 0 2 o - o 0 2 o o o 0 11 - o - 0 11 o o o 0 8 - o - 0 8 o o - 0 3 - o - 0 10 - o o 0 10 o o o 0 1 - o o 0 1 o - o 0 4 o - o 0 12 o o - 0 12 o o o 0 5 o o o 1 8 o o - 1 10 o o o 1 6 - o - 1 4 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 5 + o o 1 9 o o - 1 7 o o o 2 3 - o - 2 5 o o o 2 9 - o - 2 7 - o o 2 8 o o - 2 10 o o o 2 6 - o - 2 4 o o o 3 11 o o o 3 10 o o o 3 8 o o o 3 8 + o o 3 5 o o o 3 5 + o o 3 4 o o o 3 12 + o o 3 9 o o o 4 10 o o o 4 12 o + o 4 7 - o o 4 7 o o o 4 6 - o o 4 6 o o o 4 11 o + o 4 9 o o o 5 12 o o o 5 10 - o o 5 10 o o o 5 7 - o o 5 11 o o o 5 8 o o o 5 6 - o o 6 11 o + o 6 7 o o o 6 9 o o o 6 9 + o o 6 8 + o o 6 12 + + o 7 9 o o - 7 11 o + o 7 10 o + o 7 12 + + o 8 12 o o o 8 9 o - o 8 11 o o o 8 10 o o + 9 12 o + o 9 11 o + o 10 11 o o o 10 12 + o o 11 12 o o o 11 12 + o o | 5.2 6.6 6.7
98 112 66
Er
0.00 0.00 0.00
Ga
0.50 0.50 0.00
Ga
0.00 0.50 0.00
Ga
0.65 0.33 0.63
Ga
0.35 0.67 0.37
Ga
0.02 0.33 0.37
Ga
0.98 0.67 0.63
Fe
0.71 0.80 0.22
Fe
0.29 0.20 0.78
Fe
0.49 0.80 0.78
Fe
0.51 0.20 0.22
Fe
0.50 0.00 0.50
Fe
0.00 0.00 0.50 | 2.575 | -0.181677 | 0.355321 | 0.050582 | 0.050582 | 0.111529 | 0.172477 | 0.202951 | 0.233425 | 0.294373 | 0.355321 |
mb-mp-gap-000190 | data_CrInCoS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28
_cell_length_b 7.3
_cell_length_c 7.23
_cell_angle_alpha 90.0
_cell_angle_beta 60.22
_cell_angle_gamma 120.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInCoS4
_chemical_formula_sum 'Cr2 In2 Co2 S8'
_cell_volume 271.93
_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
Cr Cr0 1 0.0 0.0 0.5 1.0
Cr Cr1 1 0.0 0.0 0.0 1.0
In In2 1 0.5 0.5 0.0 1.0
In In3 1 0.5 0.0 0.0 1.0
Co Co4 1 0.75 0.38 0.37 1.0
Co Co5 1 0.25 0.62 0.63 1.0
S S6 1 0.99 0.77 0.25 1.0
S S7 1 0.99 0.22 0.25 1.0
S S8 1 0.47 0.24 0.76 1.0
S S9 1 0.47 0.24 0.27 1.0
S S10 1 0.01 0.23 0.75 1.0
S S11 1 0.01 0.78 0.75 1.0
S S12 1 0.53 0.76 0.24 1.0
S S13 1 0.53 0.76 0.73 1.0
| data_CrInCoS4
_symmetry_space_group_name_H-M Imma
_cell_length_a 7.23
_cell_length_b 7.3
_cell_length_c 10.3
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 74
_chemical_formula_structural CrInCoS4
_chemical_formula_sum 'Cr4 In4 Co4 S16'
_cell_volume 543.86
_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+1/2, z'
4 'x, y+1/2, -z'
5 'x, -y, -z'
6 '-x, y, z'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, -y, z+1/2'
12 'x+1/2, y, -z+1/2'
13 'x+1/2, -y+1/2, -z+1/2'
14 '-x+1/2, y+1/2, z+1/2'
15 '-x+1/2, y, -z+1/2'
16 'x+1/2, -y, 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
Cr Cr0 4 0.25 0.25 0.75 1.0
In In1 4 0.0 0.0 0.0 1.0
Co Co2 4 0.0 0.25 0.37 1.0
S S3 8 0.0 0.02 0.75 1.0
S S4 8 0.24 0.75 0.49 1.0
| Cr
Cr 1 3.6
In 2 3.6 1 60
In 2 3.6 1 60 3 71
Co 3 4.3 4 65 1 75
Co 3 4.3 1 65 5 -71
S 5 2.3 6 67 3 90
S 5 2.3 7 116 4 92
S 5 2.3 8 109 7 -124
S 5 2.3 1 26 4 34
S 6 2.3 1 28 9 -66
S 6 2.3 11 116 3 120
S 6 2.3 3 31 7 66
S 6 2.3 7 55 13 -144 | Cr Cr In In Co Co S S S S S S S S | Cr Cr In In Co Co S S S S S S S S 7.28 7.3 7.23 90 60 120 | Imma
In (2a) [S][In]([S])[S].[S].[S].[S]
Cr (2d) [S][Cr]([S])([S])([S])([S])[S]
Co (2e) [S][Co]([S])([S])[S]
S (4h) [Cr]S([In])([Co])[Cr]
S (4i) [Cr]S([In])([In])[Co] | Co2Cr2In2S8 | Cr Cr In In Co Co S S S S S S S S 0 13 - - o 0 7 - o o 0 10 o o o 0 6 - - o 0 11 o - o 0 9 o o o 1 12 - - o 1 10 o o - 1 7 - o o 1 11 o - - 1 6 - - o 1 8 o o - 2 7 - o o 2 13 o o - 2 12 o o o 2 8 o o - 2 9 o o o 2 11 + o - 3 6 - - o 3 8 o o - 3 9 o o o 3 13 o - - 3 12 o - o 3 10 + o - 4 9 o o o 4 8 o o o 4 6 o o o 4 7 o o o 5 11 o o o 5 10 o o o 5 12 o o o 5 13 o o o | 7.3 7.3 7.2
90 60 120
Cr
0.00 0.00 0.50
Cr
0.00 0.00 0.00
In
0.50 0.50 0.00
In
0.50 0.00 0.00
Co
0.75 0.38 0.37
Co
0.25 0.62 0.63
S
0.99 0.77 0.25
S
0.99 0.22 0.25
S
0.47 0.24 0.76
S
0.47 0.24 0.27
S
0.01 0.23 0.75
S
0.01 0.78 0.75
S
0.53 0.76 0.24
S
0.53 0.76 0.73 | 3.448 | -0.312225 | 0.858312 | 0.040746 | 0.040746 | 0.204259 | 0.367772 | 0.449529 | 0.531285 | 0.694799 | 0.858312 |
mb-mp-gap-000191 | data_Co(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18
_cell_length_b 10.65
_cell_length_c 5.18
_cell_angle_alpha 85.58
_cell_angle_beta 119.86
_cell_angle_gamma 99.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(RhO3)2
_chemical_formula_sum 'Co1 Rh2 O6'
_cell_volume 244.14
_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
Co Co0 1 0.0 0.0 0.0 1.0
Rh Rh1 1 0.67 0.0 0.33 1.0
Rh Rh2 1 0.33 1.0 0.67 1.0
O O3 1 0.97 0.91 0.68 1.0
O O4 1 0.29 0.91 0.32 1.0
O O5 1 0.65 0.91 1.0 1.0
O O6 1 0.03 0.09 0.32 1.0
O O7 1 0.35 0.09 0.0 1.0
O O8 1 0.71 0.09 0.68 1.0
| data_Co(RhO3)2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.18
_cell_length_b 8.98
_cell_length_c 10.65
_cell_angle_alpha 90.0
_cell_angle_beta 99.53
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Co(RhO3)2
_chemical_formula_sum 'Co2 Rh4 O12'
_cell_volume 488.29
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, 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
Co Co0 2 0.0 0.0 0.0 1.0
Rh Rh1 4 0.0 0.33 0.0 1.0
O O2 8 0.13 0.84 0.91 1.0
O O3 4 0.15 0.5 0.91 1.0
| Co
Rh 1 3.0
Rh 1 11.0 2 90
O 3 3.5 2 52 1 -153
O 3 2.0 4 60 1 -49
O 3 2.0 4 54 5 132
O 1 1.9 2 90 5 -50
O 1 1.9 2 41 7 101
O 2 2.0 8 99 7 -41 | Co Rh Rh O O O O O O | Co Rh Rh O O O O O O 5.18 10.65 5.18 85 119 99 | P-1
Co (1a) [O][Co]([O])([O])([O])([O])[O]
O (2i) [Co]O[Rh].[Rh]
O (2i) [Co]O[Rh].[Rh]
O (2i) [Co]O[Rh].[Rh]
Rh (2i) [O][Rh]([O])([O])([O])([O])[O] | CoO6Rh2 | Co Rh Rh O O O O O O 0 5 - - - 0 8 - o - 0 6 o o o 0 3 - - - 0 4 o - o 0 7 o o o 1 4 o - o 1 7 o o o 1 5 o - - 1 3 o - o 1 6 + o o 1 8 o o o 2 4 o o o 2 3 - o o 2 6 o + o 2 7 o + + 2 5 o o o 2 8 o + o | 5.2 10.6 5.2
85 119 99
Co
0.00 0.00 0.00
Rh
0.67 0.00 0.33
Rh
0.33 1.00 0.67
O
0.97 0.91 0.68
O
0.29 0.91 0.32
O
0.65 0.91 1.00
O
0.03 0.09 0.32
O
0.35 0.09 0.00
O
0.71 0.09 0.68 | 0.48 | -0.438106 | -0.851741 | 0.031261 | 0.031261 | -0.145339 | -0.32194 | -0.41024 | -0.49854 | -0.67514 | -0.851741 |
mb-mp-gap-000192 | data_CeMn7Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77
_cell_length_b 6.39
_cell_length_c 6.39
_cell_angle_alpha 97.68
_cell_angle_beta 111.89
_cell_angle_gamma 68.11
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMn7Ni5
_chemical_formula_sum 'Ce1 Mn7 Ni5'
_cell_volume 167.49
_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
Ce Ce0 1 0.01 0.99 0.01 1.0
Mn Mn1 1 0.5 1.0 0.5 1.0
Mn Mn2 1 0.0 1.0 0.5 1.0
Mn Mn3 1 0.5 0.5 0.0 1.0
Mn Mn4 1 0.0 0.5 0.0 1.0
Mn Mn5 1 0.27 0.23 0.77 1.0
Mn Mn6 1 0.5 0.76 0.77 1.0
Mn Mn7 1 0.5 0.23 0.24 1.0
Ni Ni8 1 0.65 0.35 0.65 1.0
Ni Ni9 1 0.35 0.65 0.35 1.0
Ni Ni10 1 1.0 0.36 0.35 1.0
Ni Ni11 1 1.0 0.65 0.64 1.0
Ni Ni12 1 0.72 0.78 0.22 1.0
| data_CeMn7Ni5
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.77
_cell_length_b 8.41
_cell_length_c 8.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 44
_chemical_formula_structural CeMn7Ni5
_chemical_formula_sum 'Ce2 Mn14 Ni10'
_cell_volume 334.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
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
Ce Ce0 2 0.0 0.0 0.01 1.0
Mn Mn1 8 0.25 0.25 0.75 1.0
Mn Mn2 4 0.0 0.26 0.5 1.0
Mn Mn3 2 0.0 0.5 0.27 1.0
Ni Ni4 4 0.0 0.35 1.0 1.0
Ni Ni5 2 0.0 0.0 0.35 1.0
Ni Ni6 2 0.0 0.0 0.65 1.0
Ni Ni7 2 0.0 0.5 0.72 1.0
| Ce
Mn 1 3.2
Mn 2 2.4 1 68
Mn 1 3.2 2 84 3 -111
Mn 4 2.4 1 68 3 70
Mn 3 4.9 5 65 2 -105
Mn 2 2.4 3 60 6 -29
Mn 4 2.4 5 60 6 29
Ni 7 2.6 8 29 6 47
Ni 9 2.5 8 61 7 0
Ni 4 2.5 8 63 10 81
Ni 11 2.5 2 35 7 -63
Ni 4 2.4 2 30 10 -160 | Ce Mn Mn Mn Mn Mn Mn Mn Ni Ni Ni Ni Ni | Ce Mn Mn Mn Mn Mn Mn Mn Ni Ni Ni Ni Ni 4.77 6.39 6.39 97 111 68 | Imm2
Ni (1a) [Ce]1[Mn]234[Ni@]56[Ni@]72[Mn]284[Mn]49%10[Mn]%11%121[Ni@@]1%13[Ni@]4%11[Mn]729[Ni]2[Mn]476%13[Mn]635[Mn]%1214[Ni]8%10276
Ce (1a) [Ce]1[Ni]2345[Ni]6789[Ni]%10%11%121[Mn]1%138[Mn]837[Mn]374[Ni]4%14%138[Mn]8%121[Mn]1%12%13[Mn]%15%16%11[Mn]%119%10[Mn]926[Mn]265[Ni]5%15%119[Mn]9%106[Mn]632[Mn]274[Mn]%148%12[Ni]%13%1062[Mn]1%1659
Ni (1a) [Ni]12[Ni]3456[Mn]7891[Mn]1%104[Mn]4%1167[Ni@@]68[Ni@@]78[Mn]%12%1323[Mn]235[Mn]57%12[Ce@@]4([Ni]4%103[Ni@]91[Ni@]%1324)[Ni]%11685
Mn (1b) [Ce]12[Mn@]34[Ce]5[Mn@@]61[Mn]178[Mn]9%106[Ni@]62[Mn]2%114[Mn]4%123[Mn]31962([Ni@@]574)[Ni@@]%11%12[Ni@]8%103
Ni (1b) [Ni]12[Ni]3[Mn]4567[Mn]89%103[Ni]3%11[Mn]%12%13%141[Mn]1%15%162[Mn]2%12[Ce]83%13[Mn]7%10[Ce]6%162[Ni]5%15[Ni]49%11%141
Ni (2d) [Ce]12[Mn]3456[Ni]789%10[Mn]%11%12%132[Mn]2%141[Mn@]16[Ni@]65[Ni@]54[Mn]437[Mn]39%13[Ni@]7%12[Ni@]%112[Mn]8%1416[Ni]%10[Ni]5437
Mn (2d) [Mn@@]123[Ce@]45[Ni@]67[Mn]893[Mn]3%102[Ni@]2%11[Ce@]%121[Ni@]14[Mn]4%1356[Mn]52%121[Mn]179%10%114[Ni@@]83[Ni@@]%1351
Mn (4e) [Mn]1234567[Ni]89%10[Mn]%11%12%131[Mn]1%1459[Ni]593[Mn]3%15%162[Mn]248([Mn]4873[Ce]3%12([Ni]6%1115[Ni@@]%1683)[Ni@@]%1324)[Ce]%10%149%15 | CeMn7Ni5 | Ce Mn Mn Mn Mn Mn Mn Mn Ni Ni Ni Ni Ni 0 11 - o - 0 6 - o - 0 6 o o - 0 4 o o o 0 4 o + o 0 12 - o o 0 12 o o o 0 2 o o - 0 2 o o o 0 8 - + - 0 5 - + - 0 5 o + - 0 1 - o - 0 1 o o o 0 7 - + o 0 7 o + o 0 3 - + o 0 3 o o o 0 9 o o o 0 10 - + o 1 9 o o o 1 6 o o o 1 10 - + o 1 5 o + o 1 2 o o o 1 2 + o o 1 12 o o o 1 11 o o o 1 7 o + o 1 8 o + o 2 12 - o o 2 11 - o o 2 7 - + o 2 8 - + o 2 9 o o o 2 6 o o o 2 10 - + o 2 5 o + o 3 5 o o - 3 7 o o o 3 11 - o - 3 9 o o o 3 4 o o o 3 4 + o o 3 8 o o - 3 10 o o o 3 6 o o - 3 12 o o o 4 8 - o - 4 10 - o o 4 6 - o - 4 12 - o o 4 5 o o - 4 7 o o o 4 11 - o - 4 9 o o o 5 6 o - o 5 11 - o o 5 10 - o o 5 8 - o o 5 8 o o o 5 7 o o + 6 9 o o o 6 8 o o o 6 11 - o o 6 11 o o o 6 12 o o + 7 12 o - o 7 10 - o o 7 10 o o o 7 9 o o o 7 8 o o o 8 9 o o o 8 10 - o o 8 10 o o o 8 11 - o o 8 11 o o o 9 11 - o o 9 11 o o o 9 10 - o o 9 10 o o o 9 12 - o o 9 12 o o o 10 12 o o o 10 11 o o o 11 12 o o o | 4.8 6.4 6.4
97 111 68
Ce
0.01 0.99 0.01
Mn
0.50 1.00 0.50
Mn
0.00 1.00 0.50
Mn
0.50 0.50 0.00
Mn
0.00 0.50 0.00
Mn
0.27 0.23 0.77
Mn
0.50 0.76 0.77
Mn
0.50 0.23 0.24
Ni
0.65 0.35 0.65
Ni
0.35 0.65 0.35
Ni
1.00 0.36 0.35
Ni
1.00 0.65 0.64
Ni
0.72 0.78 0.22 | 0.179 | -0.242121 | -1.025166 | 0.046027 | 0.046027 | -0.168211 | -0.38245 | -0.489569 | -0.596688 | -0.810927 | -1.025166 |
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