Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | AsS2NF6 | data_[As2S4N2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6031]
_cell_length_b [6.7488]
_cell_length_c [5.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsS2NF6]
_chemical_formula_sum '[As2 S4 N2 F12]'
_cell_volume [353.4871]
_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
[
As As0 2 0.0000 0.0000 0.0000 1
S S1 4 0.1415 0.5000 0.6248 1
N N2 2 0.0000 0.5000 0.5000 1
F F3 8 0.1072 0.1863 0.1417 1
F F4 4 0.1073 0.0000 0.7440 1
] | 2.608 | 0.5153 |
MP | Na4FeO4 | data_[Na8Fe2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8286]
_cell_length_b [5.8291]
_cell_length_c [8.3723]
_cell_angle_alpha [87.8334]
_cell_angle_beta [71.8209]
_cell_angle_gamma [69.2193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4FeO4]
_chemical_formula_sum '[Na8 Fe2 O8]'
_cell_volume [251.8206]
_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 2 0.0494 0.7244 0.4323 1
Na Na1 2 0.2082 0.7437 0.0190 1
Na Na2 2 0.2404 0.2370 0.1693 1
Na Na3 2 0.4140 0.7838 0.6285 1
Fe Fe4 2 0.4060 0.2797 0.7499 1
O O5 2 0.1714 0.4985 0.6623 1
O O6 2 0.2380 0.1075 0.8984 1
O O7 2 0.3128 0.9718 0.3833 1
O O8 2 0.4366 0.5254 0.1985 1
] | 1.763 | 0.4277 |
MP | K3B12H12I | data_[K9B36H36I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.3217]
_cell_length_b [10.3217]
_cell_length_c [11.3920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3B12H12I]
_chemical_formula_sum '[K9 B36 H36 I3]'
_cell_volume [1051.0767]
_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
[
K K0 9 0.0000 0.5000 0.0000 1
B B1 18 0.0573 0.1147 0.8818 1
B B2 18 0.0930 0.1859 0.0279 1
H H3 18 0.0150 0.5075 0.7152 1
H H4 18 0.0980 0.1959 0.7976 1
I I5 3 0.0000 0.0000 0.5000 1
] | 4.669 | 0.656 |
MP | ZnCoP2O7 | data_[Zn4Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0657]
_cell_length_b [8.4178]
_cell_length_c [9.1461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCoP2O7]
_chemical_formula_sum '[Zn4 Co4 P8 O28]'
_cell_volume [499.9272]
_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
[
Zn Zn0 4 0.3025 0.0584 0.1812 1
Co Co1 4 0.2328 0.0711 0.6075 1
P P2 4 0.0595 0.7334 0.2405 1
P P3 4 0.4675 0.7261 0.5312 1
O O4 4 0.0238 0.5968 0.1206 1
O O5 4 0.1086 0.6099 0.6838 1
O O6 4 0.1195 0.2432 0.2031 1
O O7 4 0.2512 0.6744 0.3981 1
O O8 4 0.3761 0.2349 0.0479 1
O O9 4 0.4461 0.6111 0.1010 1
O O10 4 0.4846 0.0916 0.8458 1
] | 2.956 | 0.5447 |
MP | AgH11C4(SO)3 | data_[Ag4H44C16S12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8043]
_cell_length_b [7.6918]
_cell_length_c [16.8589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH11C4(SO)3]
_chemical_formula_sum '[Ag4 H44 C16 S12 O12]'
_cell_volume [1051.4143]
_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
[
Ag Ag0 4 0.4979 0.6894 0.4586 1
H H1 4 0.0086 0.5103 0.6573 1
H H2 4 0.0097 0.6819 0.5241 1
H H3 4 0.0257 0.1763 0.6667 1
H H4 4 0.1224 0.1552 0.4747 1
H H5 4 0.1389 0.5414 0.8506 1
H H6 4 0.1472 0.1356 0.8422 1
H H7 4 0.1661 0.6561 0.9508 1
H H8 4 0.1745 0.2494 0.5855 1
H H9 4 0.3380 0.7372 0.1611 1
H H10 4 0.4160 0.5470 0.2367 1
H H11 4 0.4745 0.2489 0.2223 1
C C12 4 0.1086 0.6607 0.8732 1
C C13 4 0.1178 0.2261 0.0090 1
C C14 4 0.1240 0.0241 0.8737 1
C C15 4 0.4489 0.6655 0.2149 1
S S16 4 0.1930 0.6642 0.3418 1
S S17 4 0.2372 0.0531 0.0031 1
S S18 4 0.4384 0.1050 0.3352 1
O O19 4 0.2841 0.0246 0.2573 1
O O20 4 0.4094 0.2314 0.8704 1
O O21 4 0.4512 0.0157 0.5855 1
] | 3.462 | 0.5825 |
MP | Li2CuF4 | data_[Li8Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.8734]
_cell_length_b [7.8734]
_cell_length_c [5.4345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Li2CuF4]
_chemical_formula_sum '[Li8 Cu4 F16]'
_cell_volume [336.8924]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2065 0.2065 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.4603 1
F F2 16 0.0824 0.2743 0.9508 1
] | 1.049 | 0.3236 |
MP | Zn2H10Cl4O5 | data_[Zn8H40Cl16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4124]
_cell_length_b [10.0257]
_cell_length_c [15.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2H10Cl4O5]
_chemical_formula_sum '[Zn8 H40 Cl16 O20]'
_cell_volume [1125.4085]
_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
[
Zn Zn0 4 0.1219 0.2314 0.6446 1
Zn Zn1 4 0.3740 0.7282 0.6547 1
H H2 4 0.0025 0.6603 0.6131 1
H H3 4 0.0134 0.6816 0.1115 1
H H4 4 0.2570 0.5507 0.7696 1
H H5 4 0.2646 0.5979 0.2732 1
H H6 4 0.2710 0.5832 0.5058 1
H H7 4 0.2880 0.6025 0.0137 1
H H8 4 0.3804 0.0193 0.0762 1
H H9 4 0.4426 0.6255 0.8153 1
H H10 4 0.4494 0.5470 0.2478 1
H H11 4 0.4946 0.6516 0.0298 1
Cl Cl12 4 0.0628 0.5807 0.3702 1
Cl Cl13 4 0.0732 0.5502 0.8854 1
Cl Cl14 4 0.2807 0.2186 0.7953 1
Cl Cl15 4 0.3470 0.2441 0.5701 1
O O16 4 0.0809 0.7357 0.6060 1
O O17 4 0.3651 0.6237 0.2465 1
O O18 4 0.3701 0.5764 0.5617 1
O O19 4 0.3762 0.5806 0.7597 1
O O20 4 0.4016 0.6255 0.0609 1
] | 4.262 | 0.6334 |
MP | Cs2Te3As | data_[Cs8Te12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0129]
_cell_length_b [9.6148]
_cell_length_c [11.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Te3As]
_chemical_formula_sum '[Cs8 Te12 As4]'
_cell_volume [1083.8715]
_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
[
Cs Cs0 4 0.2556 0.5894 0.3007 1
Cs Cs1 4 0.2680 0.1088 0.4694 1
Te Te2 4 0.0022 0.7192 0.8920 1
Te Te3 4 0.3073 0.0050 0.1525 1
Te Te4 4 0.4721 0.7241 0.6667 1
As As5 4 0.0443 0.6012 0.5728 1
] | 0.833 | 0.2828 |
MP | KAsF6 | data_[K3As3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5825]
_cell_length_b [7.5825]
_cell_length_c [7.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KAsF6]
_chemical_formula_sum '[K3 As3 F18]'
_cell_volume [369.1746]
_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
[
K K0 3 0.0000 0.0000 0.5000 1
As As1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0880 0.8702 0.1403 1
] | 4.949 | 0.6706 |
MP | Li2FeSi3O8 | data_[Li2Fe1Si3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1032]
_cell_length_b [6.2938]
_cell_length_c [6.2981]
_cell_angle_alpha [76.4520]
_cell_angle_beta [72.6596]
_cell_angle_gamma [74.4086]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeSi3O8]
_chemical_formula_sum '[Li2 Fe1 Si3 O8]'
_cell_volume [183.3547]
_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 0.2185 0.1208 0.6923 1
Li Li1 1 0.7199 0.8544 0.3583 1
Fe Fe2 1 0.3493 0.6268 0.7092 1
Si Si3 1 0.2806 0.1940 0.1129 1
Si Si4 1 0.6730 0.3990 0.2437 1
Si Si5 1 0.7015 0.8197 0.8837 1
O O6 1 0.0126 0.8684 0.8194 1
O O7 1 0.2970 0.3228 0.8596 1
O O8 1 0.3906 0.2934 0.2871 1
O O9 1 0.4928 0.9441 0.1046 1
O O10 1 0.5611 0.8819 0.6717 1
O O11 1 0.6446 0.5451 0.4286 1
O O12 1 0.7114 0.5500 0.9898 1
O O13 1 0.9473 0.1781 0.2405 1
] | 3.156 | 0.5603 |
MP | H10S(NO)4 | data_[H40S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2003]
_cell_length_b [11.0831]
_cell_length_c [11.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10S(NO)4]
_chemical_formula_sum '[H40 S4 N16 O16]'
_cell_volume [627.2472]
_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
[
H H0 4 0.1339 0.7236 0.9337 1
H H1 4 0.1709 0.5709 0.9180 1
H H2 4 0.2353 0.5017 0.6065 1
H H3 4 0.2522 0.1067 0.8344 1
H H4 4 0.3016 0.6447 0.6303 1
H H5 4 0.3148 0.5375 0.3790 1
H H6 4 0.3246 0.6417 0.0479 1
H H7 4 0.3689 0.2099 0.5408 1
H H8 4 0.4028 0.0106 0.7477 1
H H9 4 0.4377 0.7331 0.8275 1
S S10 4 0.1286 0.1583 0.2884 1
N N11 4 0.2632 0.6510 0.9531 1
N N12 4 0.3633 0.5684 0.5908 1
N N13 4 0.3878 0.0350 0.8368 1
N N14 4 0.4901 0.6698 0.8953 1
O O15 4 0.0228 0.0592 0.3566 1
O O16 4 0.0255 0.1459 0.1529 1
O O17 4 0.0427 0.2229 0.8325 1
O O18 4 0.4205 0.1534 0.3091 1
] | 5.132 | 0.6797 |
MP | KI | data_[K4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0253]
_cell_length_b [8.5105]
_cell_length_c [8.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K4 I4]'
_cell_volume [371.0782]
_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 4 0.0000 0.5000 0.0000 1
I I1 4 0.0000 0.1598 0.2500 1
] | 3.745 | 0.6016 |
MP | CaV4(AgO6)2 | data_[Ca2V8Ag4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [10.5205]
_cell_length_b [10.5205]
_cell_length_c [5.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CaV4(AgO6)2]
_chemical_formula_sum '[Ca2 V8 Ag4 O24]'
_cell_volume [562.5870]
_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 2 0.0000 0.0000 0.5000 1
V V1 8 0.0000 0.2763 0.0000 1
Ag Ag2 4 0.2500 0.2500 0.5000 1
O O3 16 0.0683 0.1891 0.7584 1
O O4 8 0.1206 0.3794 0.1447 1
] | 1.917 | 0.4458 |
MP | Mo6NO18 | data_[Mo6N1O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.9106]
_cell_length_b [10.9106]
_cell_length_c [3.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Mo6NO18]
_chemical_formula_sum '[Mo6 N1 O18]'
_cell_volume [390.6510]
_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
[
Mo Mo0 3 0.1046 0.4591 0.2500 1
Mo Mo1 3 0.4590 0.3544 0.7500 1
N N2 1 0.0000 0.0000 0.3952 1
O O3 3 0.0116 0.2791 0.2498 1
O O4 3 0.0776 0.4984 0.7500 1
O O5 3 0.2178 0.7193 0.2500 1
O O6 3 0.2790 0.2674 0.7501 1
O O7 3 0.4984 0.4208 0.2500 1
O O8 3 0.4985 0.2178 0.7500 1
] | 1.825 | 0.4351 |
MP | Cr5Sb3O16 | data_[Cr10Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4859]
_cell_length_b [6.0921]
_cell_length_c [9.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cr5Sb3O16]
_chemical_formula_sum '[Cr10 Sb6 O32]'
_cell_volume [579.9451]
_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 4 0.0832 0.2494 0.2062 1
Cr Cr1 2 0.1590 0.5000 0.4837 1
Cr Cr2 2 0.1691 0.0000 0.7094 1
Cr Cr3 2 0.3303 0.0000 0.9903 1
Sb Sb4 4 0.4177 0.2486 0.7113 1
Sb Sb5 2 0.3316 0.5000 0.2112 1
O O6 4 0.0801 0.2516 0.6034 1
O O7 4 0.2340 0.2855 0.3406 1
O O8 4 0.2633 0.2150 0.8390 1
O O9 4 0.4182 0.2467 0.1043 1
O O10 2 0.0003 0.0000 0.3128 1
O O11 2 0.0007 0.0000 0.8218 1
O O12 2 0.0295 0.5000 0.3289 1
O O13 2 0.1680 0.5000 0.0954 1
O O14 2 0.1692 0.0000 0.1119 1
O O15 2 0.3327 0.5000 0.6016 1
O O16 2 0.3361 0.0000 0.5931 1
O O17 2 0.4792 0.0000 0.8459 1
] | 0.273 | 0.1354 |
MP | Li3CuO3 | data_[Li12Cu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7959]
_cell_length_b [8.7959]
_cell_length_c [3.6296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li3CuO3]
_chemical_formula_sum '[Li12 Cu4 O12]'
_cell_volume [280.8096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1030 0.3585 0.5000 1
Li Li1 4 0.1653 0.1653 0.0000 1
Cu Cu2 4 0.1136 0.8864 0.5000 1
O O3 8 0.1129 0.6771 0.5000 1
O O4 4 0.1010 0.1010 0.5000 1
] | 1.178 | 0.3455 |
MP | Na3DyCl6 | data_[Na6Dy2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8557]
_cell_length_b [7.3458]
_cell_length_c [12.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3DyCl6]
_chemical_formula_sum '[Na6 Dy2 Cl12]'
_cell_volume [521.0428]
_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 4 0.2948 0.0951 0.7555 1
Na Na1 2 0.5000 0.0000 0.5000 1
Dy Dy2 2 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.0927 0.0581 0.2371 1
Cl Cl4 4 0.2438 0.6930 0.0770 1
Cl Cl5 4 0.3872 0.1771 0.0719 1
] | 5.219 | 0.6839 |
MP | K2Se2N | data_[K8Se8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1807]
_cell_length_b [6.2453]
_cell_length_c [9.0161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Se2N]
_chemical_formula_sum '[K8 Se8 N4]'
_cell_volume [605.2150]
_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 8 0.1441 0.3420 0.6410 1
Se Se1 8 0.1556 0.1583 0.0002 1
N N2 4 0.0000 0.3164 0.2500 1
] | 0.191 | 0.1046 |
MP | Li4Zn(PS4)2 | data_[Li32Zn8P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.5348]
_cell_length_b [11.5121]
_cell_length_c [22.9817]
_cell_angle_alpha [90.0233]
_cell_angle_beta [90.0195]
_cell_angle_gamma [90.0545]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Zn(PS4)2]
_chemical_formula_sum '[Li32 Zn8 P16 S64]'
_cell_volume [2522.6158]
_cell_formula_units_Z [8]
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 0.0014 0.0002 0.7495 1
Li Li1 1 0.0032 0.9998 0.0021 1
Li Li2 1 0.0046 0.5009 0.7505 1
Li Li3 1 0.0048 0.4978 0.2489 1
Li Li4 1 0.0069 0.5007 0.0009 1
Li Li5 1 0.0154 0.2487 0.1263 1
Li Li6 1 0.2434 0.0019 0.8705 1
Li Li7 1 0.2479 0.4925 0.3748 1
Li Li8 1 0.2497 0.0053 0.3762 1
Li Li9 1 0.2512 0.5011 0.8709 1
Li Li10 1 0.4912 0.2525 0.1253 1
Li Li11 1 0.4927 0.5020 0.7487 1
Li Li12 1 0.4934 0.0007 0.7489 1
Li Li13 1 0.4952 0.7459 0.6238 1
Li Li14 1 0.4974 0.2473 0.8726 1
Li Li15 1 0.4992 0.7514 0.1272 1
Li Li16 1 0.4995 0.5028 0.2499 1
Li Li17 1 0.5008 0.2518 0.6234 1
Li Li18 1 0.5022 0.7490 0.8756 1
Li Li19 1 0.5080 0.7492 0.3755 1
Li Li20 1 0.5082 0.4987 0.5006 1
Li Li21 1 0.5123 0.2543 0.3770 1
Li Li22 1 0.7479 0.7476 0.7523 1
Li Li23 1 0.7498 0.2509 0.7501 1
Li Li24 1 0.7514 0.2598 0.2520 1
Li Li25 1 0.7517 0.2512 0.9986 1
Li Li26 1 0.9907 0.9994 0.4997 1
Li Li27 1 0.9921 0.2499 0.3768 1
Li Li28 1 0.9925 0.7509 0.8765 1
Li Li29 1 0.9943 0.9982 0.2484 1
Li Li30 1 0.9980 0.4989 0.5013 1
Li Li31 1 0.9997 0.2496 0.8744 1
Zn Zn32 1 0.0067 0.7493 0.6243 1
Zn Zn33 1 0.0073 0.2511 0.6246 1
Zn Zn34 1 0.4969 0.9998 0.2506 1
Zn Zn35 1 0.4999 0.9993 0.0002 1
Zn Zn36 1 0.5010 0.5006 0.0004 1
Zn Zn37 1 0.5048 0.0007 0.5012 1
Zn Zn38 1 0.9854 0.7467 0.3736 1
Zn Zn39 1 0.9983 0.7485 0.1245 1
P P40 1 0.2471 0.7538 0.2532 1
P P41 1 0.2481 0.7511 0.5004 1
P P42 1 0.2493 0.7553 0.7508 1
P P43 1 0.2497 0.2542 0.7502 1
P P44 1 0.2504 0.2427 0.4975 1
P P45 1 0.2507 0.2479 0.2506 1
P P46 1 0.2512 0.7450 0.0000 1
P P47 1 0.2514 0.2487 0.9979 1
P P48 1 0.7457 0.9986 0.3718 1
P P49 1 0.7466 0.4936 0.8754 1
P P50 1 0.7483 0.0011 0.1223 1
P P51 1 0.7512 0.0050 0.6254 1
P P52 1 0.7516 0.5036 0.1264 1
P P53 1 0.7525 0.9972 0.8749 1
P P54 1 0.7533 0.5008 0.3761 1
P P55 1 0.7534 0.5016 0.6270 1
S S56 1 0.1246 0.8591 0.3072 1
S S57 1 0.1258 0.8569 0.8046 1
S S58 1 0.1279 0.1388 0.4454 1
S S59 1 0.1280 0.1478 0.6976 1
S S60 1 0.1281 0.6484 0.4434 1
S S61 1 0.1283 0.6488 0.6980 1
S S62 1 0.1299 0.8578 0.5529 1
S S63 1 0.1301 0.3578 0.8045 1
S S64 1 0.1315 0.3506 0.3053 1
S S65 1 0.1328 0.6509 0.1970 1
S S66 1 0.1349 0.1429 0.9444 1
S S67 1 0.1349 0.1406 0.1998 1
S S68 1 0.1356 0.6440 0.9448 1
S S69 1 0.1384 0.3495 0.5531 1
S S70 1 0.1387 0.8506 0.0553 1
S S71 1 0.1387 0.3517 0.0513 1
S S72 1 0.3590 0.8636 0.1996 1
S S73 1 0.3601 0.6416 0.5499 1
S S74 1 0.3633 0.1421 0.8026 1
S S75 1 0.3637 0.6458 0.3044 1
S S76 1 0.3656 0.6455 0.8035 1
S S77 1 0.3673 0.3542 0.4471 1
S S78 1 0.3675 0.8593 0.9475 1
S S79 1 0.3681 0.8553 0.6980 1
S S80 1 0.3685 0.8624 0.4473 1
S S81 1 0.3685 0.1377 0.5515 1
S S82 1 0.3692 0.3543 0.6978 1
S S83 1 0.3706 0.6400 0.0527 1
S S84 1 0.3711 0.3527 0.2005 1
S S85 1 0.3720 0.1422 0.0504 1
S S86 1 0.3745 0.3587 0.9453 1
S S87 1 0.3755 0.1405 0.3057 1
S S88 1 0.6261 0.1045 0.9284 1
S S89 1 0.6268 0.3919 0.8212 1
S S90 1 0.6270 0.8959 0.8225 1
S S91 1 0.6297 0.1048 0.1790 1
S S92 1 0.6298 0.6014 0.9289 1
S S93 1 0.6299 0.8950 0.0695 1
S S94 1 0.6315 0.8919 0.3174 1
S S95 1 0.6324 0.6043 0.4270 1
S S96 1 0.6334 0.1063 0.6797 1
S S97 1 0.6335 0.3953 0.0696 1
S S98 1 0.6336 0.6057 0.1777 1
S S99 1 0.6346 0.3973 0.3205 1
S S100 1 0.6356 0.1022 0.4291 1
S S101 1 0.6378 0.6067 0.6812 1
S S102 1 0.6389 0.8973 0.5707 1
S S103 1 0.6414 0.3979 0.5737 1
S S104 1 0.8597 0.8893 0.4251 1
S S105 1 0.8615 0.8902 0.1746 1
S S106 1 0.8647 0.1071 0.3209 1
S S107 1 0.8657 0.1074 0.8223 1
S S108 1 0.8658 0.1117 0.0724 1
S S109 1 0.8671 0.6020 0.8246 1
S S110 1 0.8671 0.6078 0.3196 1
S S111 1 0.8678 0.8971 0.9288 1
S S112 1 0.8690 0.3909 0.1758 1
S S113 1 0.8694 0.8907 0.6770 1
S S114 1 0.8695 0.1118 0.5734 1
S S115 1 0.8700 0.6079 0.0719 1
S S116 1 0.8702 0.3920 0.9285 1
S S117 1 0.8707 0.3964 0.4278 1
S S118 1 0.8728 0.6091 0.5746 1
S S119 1 0.8767 0.3910 0.6794 1
] | 2.585 | 0.5133 |
MP | K6MnSe4 | data_[K12Mn2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.3123]
_cell_length_b [10.3123]
_cell_length_c [8.0591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6MnSe4]
_chemical_formula_sum '[K12 Mn2 Se8]'
_cell_volume [742.2104]
_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 6 0.0581 0.5291 0.8671 1
K K1 6 0.1465 0.2929 0.5423 1
Mn Mn2 2 0.3333 0.6667 0.2527 1
Se Se3 6 0.1956 0.3911 0.1527 1
Se Se4 2 0.3333 0.6667 0.5736 1
] | 1.232 | 0.3542 |
MP | Li2MnGeO4 | data_[Li4Mn2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.5186]
_cell_length_b [5.5615]
_cell_length_c [5.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2MnGeO4]
_chemical_formula_sum '[Li4 Mn2 Ge2 O8]'
_cell_volume [186.9457]
_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 4 0.2496 0.3319 0.0025 1
Mn Mn1 2 0.0000 0.1694 0.5002 1
Ge Ge2 2 0.0000 0.8220 0.0076 1
O O3 4 0.2235 0.6724 0.8899 1
O O4 2 0.0000 0.1304 0.9064 1
O O5 2 0.0000 0.8169 0.3535 1
] | 2.037 | 0.4592 |
MP | DyHO2 | data_[Dy2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5298]
_cell_length_b [3.5298]
_cell_length_c [9.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [DyHO2]
_chemical_formula_sum '[Dy2 H2 O4]'
_cell_volume [99.5355]
_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
[
Dy Dy0 2 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.1171 1
] | 4.164 | 0.6276 |
MP | Ca3Mn2O7 | data_[Ca12Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [19.2737]
_cell_length_b [5.4397]
_cell_length_c [5.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Mn2O7]
_chemical_formula_sum '[Ca12 Mn8 O28]'
_cell_volume [559.4917]
_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
[
Ca Ca0 8 0.1862 0.2628 0.2500 1
Ca Ca1 4 0.0000 0.2589 0.2500 1
Mn Mn2 8 0.0989 0.2482 0.7500 1
O O3 8 0.0818 0.5000 0.0000 1
O O4 8 0.1162 0.0000 0.0000 1
O O5 8 0.1968 0.3104 0.7500 1
O O6 4 0.0000 0.1681 0.7500 1
] | 0.227 | 0.1186 |
MP | Ga2PdI8 | data_[Ga4Pd2I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4929]
_cell_length_b [9.3719]
_cell_length_c [8.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga2PdI8]
_chemical_formula_sum '[Ga4 Pd2 I16]'
_cell_volume [1087.2686]
_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
[
Ga Ga0 4 0.2098 0.0000 0.3387 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1126 0.1992 0.1485 1
I I3 4 0.1193 0.5000 0.6887 1
I I4 4 0.1719 0.0000 0.6340 1
] | 1.418 | 0.3821 |
MP | KAs2F7 | data_[K4As8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1191]
_cell_length_b [7.4678]
_cell_length_c [8.9675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAs2F7]
_chemical_formula_sum '[K4 As8 F28]'
_cell_volume [697.3504]
_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 4 0.0781 0.6548 0.7235 1
As As1 4 0.2256 0.1807 0.6599 1
As As2 4 0.4036 0.6704 0.6287 1
F F3 4 0.0663 0.1797 0.0996 1
F F4 4 0.1330 0.0048 0.7065 1
F F5 4 0.1771 0.1259 0.4515 1
F F6 4 0.2360 0.7023 0.5179 1
F F7 4 0.3663 0.0058 0.6964 1
F F8 4 0.3713 0.6213 0.8055 1
F F9 4 0.3902 0.0604 0.0664 1
] | 4.776 | 0.6617 |
MP | NaHfPCO7 | data_[Na2Hf2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5552]
_cell_length_b [6.6555]
_cell_length_c [9.3080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaHfPCO7]
_chemical_formula_sum '[Na2 Hf2 P2 C2 O14]'
_cell_volume [343.8591]
_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 2 0.2408 0.5064 0.7964 1
Hf Hf1 2 0.2091 0.7333 0.3426 1
P P2 2 0.2756 0.2400 0.4388 1
C C3 2 0.2767 0.7657 0.0737 1
O O4 2 0.0595 0.7634 0.1321 1
O O5 2 0.1321 0.2560 0.5786 1
O O6 2 0.1997 0.0501 0.3551 1
O O7 2 0.2207 0.4263 0.3443 1
O O8 2 0.3128 0.7532 0.9443 1
O O9 2 0.4515 0.7317 0.5177 1
O O10 2 0.4521 0.7760 0.1778 1
] | 4.59 | 0.6518 |
MP | Zr4N2O5 | data_[Zr16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8746]
_cell_length_b [8.8968]
_cell_length_c [8.9061]
_cell_angle_alpha [109.3344]
_cell_angle_beta [109.5470]
_cell_angle_gamma [109.2541]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr4N2O5]
_chemical_formula_sum '[Zr16 N8 O20]'
_cell_volume [543.1572]
_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
[
Zr Zr0 1 0.0127 0.7315 0.2199 1
Zr Zr1 1 0.0357 0.4940 0.5430 1
Zr Zr2 1 0.2253 0.2165 0.4985 1
Zr Zr3 1 0.2571 0.5073 0.2983 1
Zr Zr4 1 0.2853 0.7861 0.0238 1
Zr Zr5 1 0.2884 0.0473 0.7974 1
Zr Zr6 1 0.4925 0.9868 0.4938 1
Zr Zr7 1 0.4994 0.2679 0.2854 1
Zr Zr8 1 0.5245 0.7942 0.7943 1
Zr Zr9 1 0.5428 0.5019 0.0354 1
Zr Zr10 1 0.7418 0.7404 0.5248 1
Zr Zr11 1 0.7576 0.9580 0.2490 1
Zr Zr12 1 0.7745 0.2597 0.9871 1
Zr Zr13 1 0.7950 0.4972 0.7539 1
Zr Zr14 1 0.9928 0.2069 0.7223 1
Zr Zr15 1 0.9992 0.0052 0.9996 1
N N16 1 0.2661 0.7323 0.2355 1
N N17 1 0.2878 0.2830 0.7850 1
N N18 1 0.5011 0.7196 0.0029 1
N N19 1 0.7548 0.5007 0.9811 1
N N20 1 0.7716 0.0337 0.0323 1
N N21 1 0.7825 0.4973 0.4991 1
N N22 1 0.9793 0.2272 0.4802 1
N N23 1 0.9997 0.9687 0.7392 1
O O24 1 0.0020 0.9707 0.2409 1
O O25 1 0.0046 0.4991 0.2887 1
O O26 1 0.0200 0.7593 0.9871 1
O O27 1 0.0428 0.2868 0.0096 1
O O28 1 0.0589 0.5033 0.7975 1
O O29 1 0.2272 0.9641 0.5046 1
O O30 1 0.2396 0.2444 0.2644 1
O O31 1 0.2508 0.7696 0.7477 1
O O32 1 0.2752 0.0279 0.0281 1
O O33 1 0.2948 0.4999 0.5538 1
O O34 1 0.4766 0.4990 0.2487 1
O O35 1 0.5002 0.2657 0.5340 1
O O36 1 0.5011 0.7579 0.5297 1
O O37 1 0.5175 0.0290 0.7629 1
O O38 1 0.5392 0.0392 0.2714 1
O O39 1 0.5603 0.2638 0.0630 1
O O40 1 0.7229 0.7175 0.7616 1
O O41 1 0.7289 0.9643 0.4855 1
O O42 1 0.7658 0.2377 0.7345 1
O O43 1 0.7985 0.7373 0.2989 1
] | 2.465 | 0.5023 |
MP | Mn3Bi(CO)15 | data_[Mn12Bi4C60O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7095]
_cell_length_b [17.3262]
_cell_length_c [19.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3Bi(CO)15]
_chemical_formula_sum '[Mn12 Bi4 C60 O60]'
_cell_volume [2285.3429]
_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
[
Mn Mn0 4 0.2081 0.6849 0.1136 1
Mn Mn1 4 0.2231 0.5451 0.6375 1
Mn Mn2 4 0.3270 0.7001 0.8352 1
Bi Bi3 4 0.0988 0.6890 0.6956 1
C C4 4 0.0410 0.1440 0.3775 1
C C5 4 0.0426 0.0471 0.9071 1
C C6 4 0.0775 0.7425 0.0407 1
C C7 4 0.0925 0.6578 0.8560 1
C C8 4 0.1342 0.5090 0.7135 1
C C9 4 0.2076 0.7041 0.3343 1
C C10 4 0.2697 0.6094 0.0579 1
C C11 4 0.2837 0.0516 0.1128 1
C C12 4 0.2963 0.5885 0.5610 1
C C13 4 0.3262 0.6324 0.1910 1
C C14 4 0.4301 0.6013 0.8371 1
C C15 4 0.4430 0.7413 0.1164 1
C C16 4 0.4589 0.7136 0.9210 1
C C17 4 0.4629 0.2370 0.7041 1
C C18 4 0.4798 0.5665 0.6848 1
O O19 4 0.0058 0.2243 0.0067 1
O O20 4 0.0536 0.1314 0.6296 1
O O21 4 0.0755 0.0158 0.2604 1
O O22 4 0.1277 0.6453 0.3383 1
O O23 4 0.1984 0.1178 0.3744 1
O O24 4 0.2088 0.0477 0.9362 1
O O25 4 0.3064 0.5618 0.0208 1
O O26 4 0.3232 0.2410 0.2257 1
O O27 4 0.3256 0.1139 0.0988 1
O O28 4 0.3419 0.6111 0.5111 1
O O29 4 0.3539 0.0782 0.7888 1
O O30 4 0.4030 0.5968 0.2378 1
O O31 4 0.4068 0.2251 0.8830 1
O O32 4 0.4459 0.2206 0.5248 1
O O33 4 0.4962 0.5394 0.8442 1
] | 1.803 | 0.4325 |
MP | Ga2Hg3Cl8 | data_[Ga8Hg12Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4096]
_cell_length_b [15.7287]
_cell_length_c [14.8793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2Hg3Cl8]
_chemical_formula_sum '[Ga8 Hg12 Cl32]'
_cell_volume [1718.6199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.1951 0.1024 0.2217 1
Ga Ga1 4 0.3999 0.6832 0.9051 1
Hg Hg2 4 0.0075 0.2406 0.4652 1
Hg Hg3 4 0.1846 0.1369 0.8911 1
Hg Hg4 4 0.3672 0.0240 0.8045 1
Cl Cl5 4 0.0080 0.0626 0.3152 1
Cl Cl6 4 0.1550 0.2371 0.1897 1
Cl Cl7 4 0.1749 0.6204 0.9742 1
Cl Cl8 4 0.1776 0.0220 0.1002 1
Cl Cl9 4 0.3241 0.6704 0.7591 1
Cl Cl10 4 0.3560 0.1109 0.5460 1
Cl Cl11 4 0.4053 0.6848 0.4541 1
Cl Cl12 4 0.4828 0.0854 0.2937 1
] | 2.489 | 0.5045 |
MP | Ca9Si6(WO7)4 | data_[Ca9Si6W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5173]
_cell_length_b [10.1359]
_cell_length_c [10.3590]
_cell_angle_alpha [86.8394]
_cell_angle_beta [72.1659]
_cell_angle_gamma [72.9722]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca9Si6(WO7)4]
_chemical_formula_sum '[Ca9 Si6 W4 O28]'
_cell_volume [717.9222]
_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 2 0.1119 0.8379 0.0888 1
Ca Ca1 2 0.2074 0.8496 0.4603 1
Ca Ca2 2 0.2991 0.1616 0.5548 1
Ca Ca3 2 0.3383 0.1128 0.9198 1
Ca Ca4 1 0.0000 0.5000 0.0000 1
Si Si5 2 0.1584 0.1306 0.2581 1
Si Si6 2 0.2590 0.8561 0.7481 1
Si Si7 2 0.4146 0.3365 0.1464 1
W W8 2 0.1118 0.5773 0.3874 1
W W9 2 0.4944 0.6406 0.2159 1
O O10 2 0.0485 0.7679 0.3171 1
O O11 2 0.0667 0.2824 0.9536 1
O O12 2 0.0818 0.8066 0.7201 1
O O13 2 0.1525 0.3921 0.4949 1
O O14 2 0.1576 0.0781 0.4099 1
O O15 2 0.1743 0.9702 0.8721 1
O O16 2 0.2420 0.2676 0.2244 1
O O17 2 0.2784 0.0149 0.1357 1
O O18 2 0.3266 0.5045 0.1818 1
O O19 2 0.3556 0.5975 0.4059 1
O O20 2 0.3748 0.9075 0.6032 1
O O21 2 0.3948 0.7154 0.7995 1
O O22 2 0.4542 0.2072 0.7079 1
O O23 2 0.4846 0.2974 0.9828 1
] | 2.197 | 0.4761 |
MP | K2NaAlP2 | data_[K8Na4Al4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.6665]
_cell_length_b [14.7010]
_cell_length_c [6.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaAlP2]
_chemical_formula_sum '[K8 Na4 Al4 P8]'
_cell_volume [619.1898]
_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 8 0.2438 0.3236 0.5000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Al Al2 4 0.0000 0.0000 0.2500 1
P P3 8 0.1971 0.9088 0.0000 1
] | 1.493 | 0.3927 |
MP | NaAl(SiO3)2 | data_[Na16Al16Si32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6308]
_cell_length_b [13.6456]
_cell_length_c [13.8779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaAl(SiO3)2]
_chemical_formula_sum '[Na16 Al16 Si32 O96]'
_cell_volume [2644.5577]
_cell_formula_units_Z [16]
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 8 0.1070 0.2462 0.6029 1
Na Na1 8 0.2354 0.5153 0.3869 1
Al Al2 8 0.1258 0.0896 0.7844 1
Al Al3 8 0.1273 0.5899 0.9671 1
Si Si4 8 0.0903 0.3422 0.2089 1
Si Si5 8 0.0921 0.1595 0.9711 1
Si Si6 8 0.1711 0.1282 0.2528 1
Si Si7 8 0.1719 0.6272 0.5885 1
O O8 8 0.0217 0.1401 0.6302 1
O O9 8 0.0237 0.3603 0.4162 1
O O10 8 0.1054 0.2238 0.2148 1
O O11 8 0.1055 0.2783 0.9936 1
O O12 8 0.1362 0.6118 0.8516 1
O O13 8 0.1372 0.0367 0.2832 1
O O14 8 0.1394 0.1143 0.9214 1
O O15 8 0.1426 0.4632 0.9908 1
O O16 8 0.1501 0.6003 0.6817 1
O O17 8 0.1547 0.1048 0.1197 1
O O18 8 0.2144 0.1536 0.8058 1
O O19 8 0.2153 0.3469 0.6220 1
] | 4.643 | 0.6546 |
MP | LiMn2(CoO4)2 | data_[Li2Mn4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7611]
_cell_length_b [5.8255]
_cell_length_c [5.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn2(CoO4)2]
_chemical_formula_sum '[Li2 Mn4 Co4 O16]'
_cell_volume [265.7253]
_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 2 0.0000 0.5000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
Co Co2 2 0.0000 0.0000 0.0000 1
Co Co3 2 0.0000 0.0000 0.5000 1
O O4 8 0.0134 0.2225 0.7579 1
O O5 4 0.2338 0.0000 0.7560 1
O O6 4 0.2401 0.0000 0.2128 1
] | 0.261 | 0.1311 |
MP | CsW3I3Cl4 | data_[Cs4W12I12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.7422]
_cell_length_b [10.7422]
_cell_length_c [16.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [CsW3I3Cl4]
_chemical_formula_sum '[Cs4 W12 I12 Cl16]'
_cell_volume [1606.9316]
_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
[
Cs Cs0 2 0.0000 0.0000 0.4983 1
Cs Cs1 2 0.3333 0.6667 0.2128 1
W W2 6 0.1866 0.6562 0.6454 1
W W3 6 0.1955 0.5204 0.7793 1
I I4 6 0.0268 0.3260 0.3736 1
I I5 6 0.0463 0.6764 0.0500 1
Cl Cl6 6 0.0569 0.6519 0.7776 1
Cl Cl7 6 0.0750 0.3867 0.6469 1
Cl Cl8 2 0.3333 0.6667 0.5214 1
Cl Cl9 2 0.3333 0.6667 0.9025 1
] | 2.901 | 0.5403 |
MP | LiYCd2 | data_[Li2Y2Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7356]
_cell_length_b [12.6292]
_cell_length_c [17.7732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiYCd2]
_chemical_formula_sum '[Li2 Y2 Cd4]'
_cell_volume [2634.1743]
_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 2 0.0000 0.0000 0.0000 1
Y Y1 2 0.0000 0.5000 0.5000 1
Cd Cd2 4 0.2364 0.0000 0.0000 1
] | 0.098 | 0.0634 |
MP | ThN3O14 | data_[Th4N12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0993]
_cell_length_b [12.4335]
_cell_length_c [14.7488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThN3O14]
_chemical_formula_sum '[Th4 N12 O56]'
_cell_volume [1185.9005]
_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 4 0.0069 0.6623 0.4431 1
N N1 4 0.1873 0.0401 0.2455 1
N N2 4 0.2726 0.1914 0.5098 1
N N3 4 0.4320 0.6559 0.6015 1
O O4 4 0.0114 0.5445 0.2987 1
O O5 4 0.0928 0.0186 0.9912 1
O O6 4 0.0993 0.7352 0.7921 1
O O7 4 0.1010 0.2286 0.4419 1
O O8 4 0.1882 0.6045 0.0074 1
O O9 4 0.2509 0.5652 0.0914 1
O O10 4 0.2515 0.7281 0.2823 1
O O11 4 0.2674 0.6674 0.6184 1
O O12 4 0.2820 0.5185 0.8151 1
O O13 4 0.2827 0.1057 0.2078 1
O O14 4 0.3056 0.2208 0.5999 1
O O15 4 0.3908 0.1347 0.4908 1
O O16 4 0.3951 0.6554 0.5068 1
O O17 4 0.3959 0.1466 0.8326 1
] | 1.312 | 0.3665 |
MP | Os(SeBr6)2 | data_[Os2Se4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4888]
_cell_length_b [11.9493]
_cell_length_c [7.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Os(SeBr6)2]
_chemical_formula_sum '[Os2 Se4 Br24]'
_cell_volume [1114.3050]
_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
[
Os Os0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2225 0.5000 0.7313 1
Br Br2 8 0.1064 0.1453 0.2465 1
Br Br3 8 0.1321 0.3457 0.7963 1
Br Br4 4 0.1257 0.0000 0.8382 1
Br Br5 4 0.1500 0.5000 0.3557 1
] | 0.076 | 0.0522 |
MP | SrCaSiO4 | data_[Sr12Ca12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [21.0796]
_cell_length_b [9.4705]
_cell_length_c [5.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SrCaSiO4]
_chemical_formula_sum '[Sr12 Ca12 Si12 O48]'
_cell_volume [1129.8464]
_cell_formula_units_Z [12]
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 4 0.0564 0.5751 0.2132 1
Sr Sr1 4 0.1101 0.0786 0.7376 1
Sr Sr2 4 0.2221 0.9247 0.2532 1
Ca Ca3 4 0.0028 0.2007 0.2104 1
Ca Ca4 4 0.1648 0.7045 0.7532 1
Ca Ca5 4 0.1684 0.2976 0.2473 1
Si Si6 4 0.0735 0.9138 0.2421 1
Si Si7 4 0.0937 0.4158 0.7133 1
Si Si8 4 0.2415 0.5841 0.2448 1
O O9 4 0.0003 0.9490 0.3133 1
O O10 4 0.0508 0.5632 0.7108 1
O O11 4 0.0712 0.3153 0.4893 1
O O12 4 0.0788 0.3303 0.9614 1
O O13 4 0.0827 0.8134 0.0062 1
O O14 4 0.1043 0.8321 0.4747 1
O O15 4 0.1129 0.0633 0.2009 1
O O16 4 0.1679 0.4563 0.6769 1
O O17 4 0.1679 0.5509 0.1777 1
O O18 4 0.2195 0.9343 0.7941 1
O O19 4 0.2268 0.1572 0.5064 1
O O20 4 0.2474 0.1913 0.9716 1
] | 4.681 | 0.6567 |
MP | Li2Ti(CoO3)2 | data_[Li8Ti4Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.8558]
_cell_length_b [5.1479]
_cell_length_c [10.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Ti(CoO3)2]
_chemical_formula_sum '[Li8 Ti4 Co8 O24]'
_cell_volume [457.9631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0917 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Co Co2 8 0.1632 0.0000 0.5000 1
O O3 16 0.1688 0.1587 0.8922 1
O O4 8 0.0000 0.1777 0.5989 1
] | 0.91 | 0.298 |
MP | Gd2SeO2 | data_[Gd2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9093]
_cell_length_b [3.9093]
_cell_length_c [6.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Gd2SeO2]
_chemical_formula_sum '[Gd2 Se1 O2]'
_cell_volume [91.5711]
_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 2 0.3333 0.6667 0.2897 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 1.355 | 0.373 |
MP | Li2Cr(CoO3)2 | data_[Li8Cr4Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.1185]
_cell_length_b [8.5838]
_cell_length_c [10.1192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2Cr(CoO3)2]
_chemical_formula_sum '[Li8 Cr4 Co8 O24]'
_cell_volume [444.5965]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1021 0.5000 0.5000 1
Li Li1 4 0.1076 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.2479 0.7500 1
Co Co3 4 0.0000 0.0916 0.2500 1
Co Co4 4 0.0000 0.4198 0.2500 1
O O5 8 0.1457 0.4253 0.8587 1
O O6 8 0.1590 0.2569 0.1545 1
O O7 8 0.1721 0.0717 0.8510 1
] | 0.723 | 0.2594 |
MP | SrAlGeH | data_[Sr1Al1Ge1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2658]
_cell_length_b [4.2658]
_cell_length_c [4.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrAlGeH]
_chemical_formula_sum '[Sr1 Al1 Ge1 H1]'
_cell_volume [78.2794]
_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 0.3333 0.6667 0.9954 1
Al Al1 1 0.0000 0.0000 0.5420 1
Ge Ge2 1 0.6667 0.3333 0.4387 1
H H3 1 0.0000 0.0000 0.8947 1
] | 0.723 | 0.2594 |
MP | Y4MgPt | data_[Y64Mg16Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.8691]
_cell_length_b [13.8691]
_cell_length_c [13.8691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Y4MgPt]
_chemical_formula_sum '[Y64 Mg16 Pt16]'
_cell_volume [2667.7690]
_cell_formula_units_Z [16]
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 24 0.0000 0.0000 0.1884 1
Y Y1 24 0.0656 0.2500 0.2500 1
Y Y2 16 0.1502 0.1502 0.6502 1
Mg Mg3 16 0.0802 0.0802 0.4198 1
Pt Pt4 16 0.1425 0.1425 0.8575 1
] | 0.015 | 0.0146 |
MP | Zn3Ni4(SbO6)2 | data_[Zn12Ni16Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6430]
_cell_length_b [8.6180]
_cell_length_c [13.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3Ni4(SbO6)2]
_chemical_formula_sum '[Zn12 Ni16 Sb8 O48]'
_cell_volume [961.4820]
_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
[
Zn Zn0 8 0.1576 0.1419 0.5754 1
Zn Zn1 4 0.0000 0.3647 0.7500 1
Ni Ni2 8 0.0799 0.2539 0.1629 1
Ni Ni3 4 0.0000 0.5000 0.0000 1
Ni Ni4 4 0.2500 0.2500 0.0000 1
Sb Sb5 8 0.1741 0.0027 0.3368 1
O O6 8 0.0181 0.2646 0.0080 1
O O7 8 0.0737 0.0046 0.1752 1
O O8 8 0.0972 0.4955 0.1664 1
O O9 8 0.1568 0.2342 0.3267 1
O O10 8 0.1768 0.2295 0.8375 1
O O11 8 0.2491 0.0031 0.9910 1
] | 1.122 | 0.3362 |
MP | UO3 | data_[U32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.8127]
_cell_length_b [9.9132]
_cell_length_c [20.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U32 O96]'
_cell_volume [1976.1805]
_cell_formula_units_Z [32]
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
[
U U0 16 0.0000 0.0000 0.1890 1
U U1 16 0.1250 0.1250 0.6250 1
O O2 32 0.0983 0.0993 0.7170 1
O O3 32 0.0985 0.0950 0.3914 1
O O4 32 0.1159 0.1239 0.0589 1
] | 1.878 | 0.4413 |
MP | NaH3(SeO3)2 | data_[Na2H6Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6900]
_cell_length_b [5.9594]
_cell_length_c [11.2236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH3(SeO3)2]
_chemical_formula_sum '[Na2 H6 Se4 O12]'
_cell_volume [293.2127]
_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 2 0.0000 0.0000 0.0000 1
H H1 4 0.1992 0.0272 0.8081 1
H H2 2 0.0000 0.0000 0.5000 1
Se Se3 4 0.3019 0.5920 0.8439 1
O O4 4 0.0337 0.1461 0.7986 1
O O5 4 0.1524 0.6318 0.9652 1
O O6 4 0.4666 0.6554 0.3487 1
] | 4.229 | 0.6315 |
MP | Li3CrO4 | data_[Li6Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.4023]
_cell_length_b [5.4633]
_cell_length_c [5.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3CrO4]
_chemical_formula_sum '[Li6 Cr2 O8]'
_cell_volume [175.7794]
_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 4 0.2469 0.6683 0.4912 1
Li Li1 2 0.0000 0.8403 0.9901 1
Cr Cr2 2 0.0000 0.1718 0.4989 1
O O3 4 0.2258 0.3155 0.3920 1
O O4 2 0.0000 0.1811 0.8427 1
O O5 2 0.0000 0.8719 0.3874 1
] | 1.15 | 0.3409 |
MP | Gd2SeOF2 | data_[Gd12Se6O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.6061]
_cell_length_b [13.6061]
_cell_length_c [3.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Gd2SeOF2]
_chemical_formula_sum '[Gd12 Se6 O6 F12]'
_cell_volume [610.8746]
_cell_formula_units_Z [6]
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 6 0.0555 0.2889 0.2500 1
Gd Gd1 6 0.1179 0.6023 0.2500 1
Se Se2 6 0.2059 0.4874 0.7500 1
O O3 6 0.0146 0.5872 0.7500 1
F F4 6 0.0671 0.7517 0.2500 1
F F5 6 0.1010 0.2072 0.7500 1
] | 1.391 | 0.3782 |
MP | TbGd3(PO4)4 | data_[Tb2Gd6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3295]
_cell_length_b [7.0312]
_cell_length_c [9.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TbGd3(PO4)4]
_chemical_formula_sum '[Tb2 Gd6 P8 O32]'
_cell_volume [606.3082]
_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
[
Tb Tb0 2 0.3125 0.0000 0.0625 1
Gd Gd1 2 0.1875 0.5000 0.9377 1
Gd Gd2 2 0.1875 0.0000 0.4373 1
Gd Gd3 2 0.3125 0.5000 0.5625 1
P P4 2 0.0620 0.5000 0.3121 1
P P5 2 0.0630 0.0000 0.8129 1
P P6 2 0.4371 0.0000 0.6880 1
P P7 2 0.4379 0.5000 0.1870 1
O O8 4 0.1408 0.3269 0.3908 1
O O9 4 0.1422 0.1728 0.8922 1
O O10 4 0.3590 0.1733 0.6092 1
O O11 4 0.3590 0.3259 0.1088 1
O O12 2 0.0693 0.5000 0.1464 1
O O13 2 0.0708 0.0000 0.6477 1
O O14 2 0.1025 0.5000 0.6799 1
O O15 2 0.1033 0.0000 0.1785 1
O O16 2 0.3965 0.0000 0.3192 1
O O17 2 0.3977 0.5000 0.8208 1
O O18 2 0.4287 0.0000 0.8536 1
O O19 2 0.4296 0.5000 0.3521 1
] | 3.293 | 0.5705 |
MP | Li5Mn3(SnO5)2 | data_[Li5Mn3Sn2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3380]
_cell_length_b [5.3719]
_cell_length_c [8.1289]
_cell_angle_alpha [107.2083]
_cell_angle_beta [101.2019]
_cell_angle_gamma [101.5626]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn3(SnO5)2]
_chemical_formula_sum '[Li5 Mn3 Sn2 O10]'
_cell_volume [209.9801]
_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 2 0.2293 0.9068 0.4006 1
Li Li1 2 0.3951 0.2831 0.7787 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.3075 0.1089 0.1032 1
Mn Mn4 1 0.0000 0.5000 0.0000 1
Sn Sn5 2 0.1010 0.7047 0.6937 1
O O6 2 0.0560 0.0775 0.8422 1
O O7 2 0.1458 0.3237 0.5474 1
O O8 2 0.2191 0.4960 0.2281 1
O O9 2 0.3208 0.6868 0.9400 1
O O10 2 0.4466 0.8952 0.6558 1
] | 0.834 | 0.283 |
MP | LiTiFeO4 | data_[Li4Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2646]
_cell_length_b [5.9803]
_cell_length_c [5.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiTiFeO4]
_chemical_formula_sum '[Li4 Ti4 Fe4 O16]'
_cell_volume [299.8091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2547 0.5000 0.2490 1
Li Li1 2 0.3740 0.0000 0.6250 1
Ti Ti2 4 0.1146 0.2588 0.6164 1
Fe Fe3 2 0.3765 0.0000 0.1264 1
Fe Fe4 2 0.4923 0.5000 0.0051 1
O O5 4 0.3633 0.2380 0.8705 1
O O6 4 0.3966 0.2358 0.3859 1
O O7 2 0.1226 0.5000 0.3961 1
O O8 2 0.1251 0.5000 0.8395 1
O O9 2 0.1276 0.0000 0.3993 1
O O10 2 0.1284 0.0000 0.8638 1
] | 2.024 | 0.4578 |
MP | Ca3Si4 | data_[Ca18Si24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5471]
_cell_length_b [8.5471]
_cell_length_c [14.9033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca3Si4]
_chemical_formula_sum '[Ca18 Si24]'
_cell_volume [942.8738]
_cell_formula_units_Z [6]
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 12 0.0929 0.6713 0.5974 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.2500 1
Ca Ca3 2 0.3333 0.6667 0.2500 1
Si Si4 12 0.0898 0.7369 0.1101 1
Si Si5 6 0.0560 0.3827 0.7500 1
Si Si6 4 0.3333 0.6667 0.4431 1
Si Si7 2 0.3333 0.6667 0.7500 1
] | 0.416 | 0.1814 |
MP | Li3V3P8O29 | data_[Li12V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9374]
_cell_length_b [9.7565]
_cell_length_c [13.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3V3P8O29]
_chemical_formula_sum '[Li12 V12 P32 O116]'
_cell_volume [2296.0230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0486 0.2730 0.4420 1
Li Li1 4 0.3841 0.2939 0.0606 1
Li Li2 4 0.4542 0.2294 0.5574 1
V V3 4 0.2169 0.2142 0.7502 1
V V4 4 0.2801 0.2863 0.2546 1
V V5 4 0.4995 0.0660 0.7486 1
P P6 4 0.0448 0.2715 0.6594 1
P P7 4 0.1150 0.1975 0.1541 1
P P8 4 0.1564 0.0706 0.3429 1
P P9 4 0.1654 0.4975 0.8733 1
P P10 4 0.3330 0.0016 0.1273 1
P P11 4 0.3421 0.4282 0.6576 1
P P12 4 0.3850 0.2991 0.8441 1
P P13 4 0.4554 0.2280 0.3423 1
O O14 4 0.0001 0.2056 0.7504 1
O O15 4 0.0423 0.2982 0.1622 1
O O16 4 0.0483 0.4295 0.6776 1
O O17 4 0.0909 0.4225 0.3309 1
O O18 4 0.1032 0.1038 0.2496 1
O O19 4 0.1178 0.1179 0.0645 1
O O20 4 0.1179 0.1228 0.4311 1
O O21 4 0.1286 0.2126 0.6632 1
O O22 4 0.1652 0.4959 0.4798 1
O O23 4 0.1670 0.3517 0.8270 1
O O24 4 0.1713 0.0852 0.8358 1
O O25 4 0.1912 0.2837 0.1776 1
O O26 4 0.2379 0.1441 0.3242 1
O O27 4 0.2403 0.4263 0.3277 1
O O28 4 0.2603 0.0741 0.6736 1
O O29 4 0.2619 0.3554 0.6768 1
O O30 4 0.3091 0.2139 0.8236 1
O O31 4 0.3301 0.4141 0.1602 1
O O32 4 0.3351 0.1516 0.1679 1
O O33 4 0.3375 0.0033 0.5205 1
O O34 4 0.3710 0.2858 0.3336 1
O O35 4 0.3813 0.3738 0.9366 1
O O36 4 0.3837 0.3773 0.5709 1
O O37 4 0.3953 0.3995 0.7535 1
O O38 4 0.4090 0.0784 0.6702 1
O O39 4 0.4526 0.0702 0.3207 1
O O40 4 0.4587 0.2023 0.8385 1
O O41 4 0.4970 0.2559 0.4337 1
O O42 4 0.4999 0.2562 0.0686 1
] | 1.128 | 0.3372 |
MP | Ta6Pb4O19 | data_[Ta24Pb16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5187]
_cell_length_b [22.5839]
_cell_length_c [10.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ta6Pb4O19]
_chemical_formula_sum '[Ta24 Pb16 O76]'
_cell_volume [1809.0572]
_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
[
Ta Ta0 8 0.0000 0.1653 0.9972 1
Ta Ta1 8 0.2500 0.0819 0.2500 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.2500 0.2500 0.7500 1
Pb Pb4 8 0.0000 0.1661 0.5163 1
Pb Pb5 4 0.0000 0.0000 0.5000 1
Pb Pb6 4 0.2500 0.2500 0.2500 1
O O7 16 0.1906 0.1888 0.8775 1
O O8 16 0.1912 0.1466 0.1266 1
O O9 16 0.1953 0.0213 0.1208 1
O O10 8 0.0000 0.0808 0.3150 1
O O11 8 0.0000 0.0837 0.9450 1
O O12 4 0.0000 0.2500 0.0689 1
O O13 4 0.0000 0.2500 0.4075 1
O O14 4 0.0000 0.2500 0.6851 1
] | 1.745 | 0.4255 |
MP | Ti3Mn2Co3O16 | data_[Ti6Mn4Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9539]
_cell_length_b [5.8277]
_cell_length_c [8.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Mn2Co3O16]
_chemical_formula_sum '[Ti6 Mn4 Co6 O32]'
_cell_volume [515.9710]
_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 4 0.0755 0.2478 0.7940 1
Ti Ti1 2 0.1562 0.0000 0.2929 1
Mn Mn2 2 0.1666 0.5000 0.5151 1
Mn Mn3 2 0.3328 0.0000 0.0208 1
Co Co4 4 0.4120 0.2520 0.2924 1
Co Co5 2 0.3277 0.5000 0.7866 1
O O6 4 0.0837 0.2541 0.3963 1
O O7 4 0.2441 0.2881 0.6571 1
O O8 4 0.2623 0.2190 0.1595 1
O O9 4 0.4155 0.2443 0.8997 1
O O10 2 0.0227 0.5000 0.6541 1
O O11 2 0.1721 0.0000 0.8964 1
O O12 2 0.1745 0.5000 0.9002 1
O O13 2 0.3361 0.5000 0.3935 1
O O14 2 0.3395 0.0000 0.3968 1
O O15 2 0.4775 0.0000 0.1687 1
O O16 2 0.4884 0.5000 0.1832 1
O O17 2 0.4927 0.5000 0.6820 1
] | 0.039 | 0.031 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [6.6012]
_cell_length_b [6.6012]
_cell_length_c [8.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [354.6435]
_cell_formula_units_Z [8]
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
[
Si Si0 8 0.2402 0.4613 0.5965 1
O O1 8 0.3088 0.3340 0.4304 1
O O2 4 0.0000 0.5000 0.1132 1
O O3 4 0.3245 0.3245 0.7500 1
] | 5.248 | 0.6853 |
MP | LiAgF2 | data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [2.9638]
_cell_length_b [6.1165]
_cell_length_c [11.2808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [204.4992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2124 0.7604 0.6066 1
Ag Ag1 4 0.1644 0.2602 0.3824 1
F F2 4 0.2139 0.9295 0.4568 1
F F3 4 0.2156 0.5919 0.3029 1
] | 1.661 | 0.415 |
MP | YAgTe2 | data_[Y2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.1269]
_cell_length_b [7.1269]
_cell_length_c [4.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [YAgTe2]
_chemical_formula_sum '[Y2 Ag2 Te4]'
_cell_volume [241.0364]
_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 2 0.0000 0.5000 0.8050 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2014 0.2986 0.2883 1
] | 0.898 | 0.2957 |
MP | KNb4Bi5O18 | data_[K2Nb8Bi10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6077]
_cell_length_b [25.2772]
_cell_length_c [5.6157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KNb4Bi5O18]
_chemical_formula_sum '[K2 Nb8 Bi10 O36]'
_cell_volume [795.8740]
_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 2 0.2383 0.5000 0.4700 1
Nb Nb1 4 0.2370 0.4132 0.9602 1
Nb Nb2 4 0.2433 0.0873 0.4654 1
Bi Bi3 4 0.2176 0.2994 0.5041 1
Bi Bi4 4 0.2830 0.7990 0.0029 1
Bi Bi5 2 0.2034 0.0000 0.0130 1
O O6 4 0.0117 0.2474 0.2271 1
O O7 4 0.0349 0.4245 0.2156 1
O O8 4 0.0515 0.0839 0.1406 1
O O9 4 0.1928 0.3391 0.9306 1
O O10 4 0.3144 0.8398 0.4296 1
O O11 4 0.4665 0.5902 0.6507 1
O O12 4 0.4680 0.0706 0.7225 1
O O13 4 0.4920 0.2517 0.7274 1
O O14 2 0.2176 0.0000 0.4049 1
O O15 2 0.3154 0.5000 0.9446 1
] | 2.641 | 0.5183 |
MP | Ba3SrMg2(TeO6)2 | data_[Ba9Sr3Mg6Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7842]
_cell_length_b [5.7842]
_cell_length_c [28.3211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3SrMg2(TeO6)2]
_chemical_formula_sum '[Ba9 Sr3 Mg6 Te6 O36]'
_cell_volume [820.5913]
_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
[
Ba Ba0 3 0.0000 0.0000 0.1247 1
Ba Ba1 3 0.0000 0.0000 0.6253 1
Ba Ba2 3 0.0000 0.0000 0.8750 1
Sr Sr3 3 0.0000 0.0000 0.3750 1
Mg Mg4 3 0.0000 0.0000 0.0002 1
Mg Mg5 3 0.0000 0.0000 0.4998 1
Te Te6 3 0.0000 0.0000 0.2504 1
Te Te7 3 0.0000 0.0000 0.7496 1
O O8 9 0.0141 0.5070 0.3767 1
O O9 9 0.0145 0.5073 0.8769 1
O O10 9 0.1727 0.3453 0.4558 1
O O11 9 0.1750 0.3499 0.9573 1
] | 1.985 | 0.4535 |
MP | Te3P2O11 | data_[Te12P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6616]
_cell_length_b [7.4987]
_cell_length_c [10.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te3P2O11]
_chemical_formula_sum '[Te12 P8 O44]'
_cell_volume [953.8200]
_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
[
Te Te0 4 0.1505 0.2441 0.5537 1
Te Te1 4 0.2365 0.6953 0.4694 1
Te Te2 4 0.3589 0.2215 0.3673 1
P P3 4 0.0728 0.6857 0.1732 1
P P4 4 0.4126 0.6948 0.7684 1
O O5 4 0.0494 0.1903 0.3632 1
O O6 4 0.0963 0.7089 0.3269 1
O O7 4 0.1222 0.5122 0.1282 1
O O8 4 0.1255 0.6544 0.6049 1
O O9 4 0.2301 0.0581 0.9510 1
O O10 4 0.2552 0.2009 0.2192 1
O O11 4 0.2558 0.1063 0.4801 1
O O12 4 0.3405 0.6568 0.3172 1
O O13 4 0.3747 0.6434 0.6224 1
O O14 4 0.4048 0.5326 0.8681 1
O O15 4 0.4701 0.2478 0.2119 1
] | 3.423 | 0.5798 |
MP | Sb4Pb5S11 | data_[Sb32Pb40S88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1619]
_cell_length_b [23.8508]
_cell_length_c [22.1067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4Pb5S11]
_chemical_formula_sum '[Sb32 Pb40 S88]'
_cell_volume [4226.5462]
_cell_formula_units_Z [8]
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
[
Sb Sb0 4 0.0948 0.2314 0.9384 1
Sb Sb1 4 0.1794 0.2162 0.1134 1
Sb Sb2 4 0.2371 0.0347 0.2183 1
Sb Sb3 4 0.2734 0.5438 0.2904 1
Sb Sb4 4 0.3072 0.6905 0.3695 1
Sb Sb5 4 0.3204 0.1046 0.8760 1
Sb Sb6 4 0.3312 0.5623 0.4691 1
Sb Sb7 4 0.3642 0.6204 0.9849 1
Pb Pb8 4 0.0218 0.1750 0.2951 1
Pb Pb9 4 0.0264 0.6602 0.8082 1
Pb Pb10 4 0.0567 0.0002 0.3772 1
Pb Pb11 4 0.1322 0.1350 0.5140 1
Pb Pb12 4 0.1498 0.0696 0.0470 1
Pb Pb13 4 0.2032 0.5949 0.6311 1
Pb Pb14 4 0.3970 0.7330 0.5404 1
Pb Pb15 4 0.4244 0.5002 0.1113 1
Pb Pb16 4 0.4676 0.1614 0.6935 1
Pb Pb17 4 0.4785 0.6775 0.2087 1
S S18 4 0.0160 0.5271 0.7484 1
S S19 4 0.0574 0.1714 0.8438 1
S S20 4 0.0672 0.6250 0.3327 1
S S21 4 0.0731 0.7234 0.9168 1
S S22 4 0.1066 0.0128 0.9350 1
S S23 4 0.1407 0.6339 0.5111 1
S S24 4 0.1508 0.7068 0.0978 1
S S25 4 0.1556 0.5557 0.0141 1
S S26 4 0.1874 0.0854 0.6319 1
S S27 4 0.2168 0.5843 0.1866 1
S S28 4 0.2383 0.2488 0.2217 1
S S29 4 0.2648 0.7495 0.7768 1
S S30 4 0.2869 0.0882 0.3144 1
S S31 4 0.2997 0.2046 0.4057 1
S S32 4 0.3090 0.5917 0.8739 1
S S33 4 0.3716 0.1394 0.9822 1
S S34 4 0.3869 0.0606 0.4887 1
S S35 4 0.3915 0.2198 0.5809 1
S S36 4 0.4231 0.5191 0.5714 1
S S37 4 0.4682 0.6727 0.6543 1
S S38 4 0.4879 0.5267 0.7453 1
S S39 4 0.4880 0.1247 0.1731 1
] | 1.376 | 0.3761 |
MP | MgAl2O4 | data_[Mg30Al60O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7709]
_cell_length_b [5.7709]
_cell_length_c [70.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg30 Al60 O120]'
_cell_volume [2042.6496]
_cell_formula_units_Z [30]
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 3 0.0000 0.0000 0.0249 1
Mg Mg1 3 0.0000 0.0000 0.1758 1
Mg Mg2 3 0.0000 0.0000 0.3748 1
Mg Mg3 3 0.0000 0.0000 0.4252 1
Mg Mg4 3 0.0000 0.0000 0.5003 1
Mg Mg5 3 0.0000 0.0000 0.5760 1
Mg Mg6 3 0.0000 0.0000 0.6242 1
Mg Mg7 3 0.0000 0.0000 0.7750 1
Mg Mg8 3 0.0000 0.0000 0.9007 1
Mg Mg9 3 0.0000 0.0000 0.9752 1
Al Al10 9 0.0002 0.5001 0.9998 1
Al Al11 9 0.0007 0.5004 0.3999 1
Al Al12 9 0.0053 0.5026 0.7998 1
Al Al13 9 0.0057 0.5028 0.6001 1
Al Al14 9 0.0094 0.5047 0.2000 1
Al Al15 3 0.0000 0.0000 0.0996 1
Al Al16 3 0.0000 0.0000 0.2240 1
Al Al17 3 0.0000 0.0000 0.2998 1
Al Al18 3 0.0000 0.0000 0.6998 1
Al Al19 3 0.0000 0.0000 0.8247 1
O O20 9 0.0058 0.5029 0.1484 1
O O21 9 0.0134 0.5067 0.5483 1
O O22 9 0.0356 0.5178 0.7492 1
O O23 9 0.0367 0.5184 0.3491 1
O O24 9 0.0418 0.5209 0.9489 1
O O25 9 0.1795 0.3591 0.5859 1
O O26 9 0.1806 0.8194 0.1853 1
O O27 9 0.1847 0.3694 0.3843 1
O O28 9 0.1849 0.3697 0.9844 1
O O29 9 0.1857 0.3715 0.7840 1
O O30 3 0.0000 0.0000 0.0528 1
O O31 3 0.0000 0.0000 0.1474 1
O O32 3 0.0000 0.0000 0.2499 1
O O33 3 0.0000 0.0000 0.3473 1
O O34 3 0.0000 0.0000 0.4536 1
O O35 3 0.0000 0.0000 0.5480 1
O O36 3 0.0000 0.0000 0.6525 1
O O37 3 0.0000 0.0000 0.7473 1
O O38 3 0.0000 0.0000 0.8509 1
O O39 3 0.0000 0.0000 0.9480 1
] | 4.203 | 0.6299 |
MP | Tm2AgSb3 | data_[Tm2Ag1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.9826]
_cell_length_b [8.9826]
_cell_length_c [39.7013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm2AgSb3]
_chemical_formula_sum '[Tm2 Ag1 Sb3]'
_cell_volume [3203.3937]
_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
[
Tm Tm0 2 0.5000 0.5000 0.2431 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3089 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.145 | 0.0853 |
MP | Cs2BeO2 | data_[Cs8Be4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9804]
_cell_length_b [6.2974]
_cell_length_c [11.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0186]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2BeO2]
_chemical_formula_sum '[Cs8 Be4 O8]'
_cell_volume [444.0259]
_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
[
Cs Cs0 4 0.1464 0.0681 0.2535 1
Cs Cs1 4 0.2777 0.6392 0.1218 1
Be Be2 4 0.4062 0.0744 0.0207 1
O O3 4 0.2702 0.1776 0.0528 1
O O4 4 0.3414 0.6209 0.4099 1
] | 3.126 | 0.558 |
MP | Fe5(BiO4)3 | data_[Fe40Bi24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6343]
_cell_length_b [12.6343]
_cell_length_c [12.6343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Fe5(BiO4)3]
_chemical_formula_sum '[Fe40 Bi24 O96]'
_cell_volume [2016.7722]
_cell_formula_units_Z [8]
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 24 0.0000 0.2500 0.3750 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Bi Bi2 24 0.0000 0.2500 0.1250 1
O O3 96 0.0299 0.0484 0.6432 1
] | 1.753 | 0.4264 |
MP | La4Se3N2 | data_[La16Se12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4223]
_cell_length_b [10.3952]
_cell_length_c [6.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La4Se3N2]
_chemical_formula_sum '[La16 Se12 N8]'
_cell_volume [927.2743]
_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 8 0.1264 0.3182 0.4705 1
La La1 8 0.1645 0.0785 0.9270 1
Se Se2 8 0.1156 0.3694 0.9657 1
Se Se3 4 0.0000 0.0975 0.2500 1
N N4 8 0.2054 0.1245 0.5856 1
] | 1.658 | 0.4146 |
MP | MgH12SO9 | data_[Mg3H36S3O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8423]
_cell_length_b [8.8423]
_cell_length_c [9.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [MgH12SO9]
_chemical_formula_sum '[Mg3 H36 S3 O27]'
_cell_volume [620.5036]
_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
[
Mg Mg0 3 0.0000 0.0000 0.9909 1
H H1 9 0.0142 0.4156 0.7829 1
H H2 9 0.0228 0.1806 0.2430 1
H H3 9 0.0345 0.5530 0.4982 1
H H4 9 0.1246 0.7620 0.4953 1
S S5 3 0.0000 0.0000 0.4953 1
O O6 9 0.0038 0.8029 0.8711 1
O O7 9 0.0494 0.1789 0.4240 1
O O8 9 0.1427 0.4748 0.8036 1
] | 4.964 | 0.6713 |
MP | P4O7 | data_[P16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9423]
_cell_length_b [10.6881]
_cell_length_c [11.7653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4O7]
_chemical_formula_sum '[P16 O28]'
_cell_volume [772.1272]
_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
[
P P0 4 0.0287 0.6725 0.9556 1
P P1 4 0.1443 0.6149 0.3367 1
P P2 4 0.2789 0.6167 0.6107 1
P P3 4 0.4886 0.7100 0.0123 1
O O4 4 0.0195 0.2270 0.1618 1
O O5 4 0.0977 0.7238 0.5781 1
O O6 4 0.1990 0.5431 0.4771 1
O O7 4 0.2759 0.6231 0.9898 1
O O8 4 0.3136 0.5373 0.7199 1
O O9 4 0.3758 0.6941 0.3868 1
O O10 4 0.4901 0.6915 0.6263 1
] | 4.372 | 0.6397 |
MP | Cs2AlInH6 | data_[Cs8Al4In4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8441]
_cell_length_b [8.8441]
_cell_length_c [8.8441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlInH6]
_chemical_formula_sum '[Cs8 Al4 In4 H24]'
_cell_volume [691.7645]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2964 1
] | 0.611 | 0.2334 |
MP | Sr7CaTi7MnO24 | data_[Sr21Ca3Ti21Mn3O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.0888]
_cell_length_b [11.0888]
_cell_length_c [13.5843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sr7CaTi7MnO24]
_chemical_formula_sum '[Sr21 Ca3 Ti21 Mn3 O72]'
_cell_volume [1446.5670]
_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
[
Sr Sr0 9 0.0016 0.5008 0.7496 1
Sr Sr1 9 0.1674 0.8326 0.5837 1
Sr Sr2 3 0.0000 0.0000 0.7511 1
Ca Ca3 3 0.0000 0.0000 0.2489 1
Ti Ti4 9 0.0007 0.5004 0.9998 1
Ti Ti5 9 0.1671 0.3343 0.8335 1
Ti Ti6 3 0.0000 0.0000 0.4995 1
Mn Mn7 3 0.0000 0.0000 0.0005 1
O O8 18 0.0006 0.2505 0.7503 1
O O9 18 0.0852 0.4180 0.9164 1
O O10 9 0.0826 0.1651 0.9176 1
O O11 9 0.0829 0.1657 0.4155 1
O O12 9 0.1637 0.0818 0.0837 1
O O13 9 0.1670 0.0835 0.5833 1
] | 1.079 | 0.3289 |
MP | Na3CuO2 | data_[Na18Cu6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7295]
_cell_length_b [6.7295]
_cell_length_c [13.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Na3CuO2]
_chemical_formula_sum '[Na18 Cu6 O12]'
_cell_volume [539.7556]
_cell_formula_units_Z [6]
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 18 0.0000 0.2591 0.2500 1
Cu Cu1 6 0.0000 0.0000 0.0000 1
O O2 12 0.0000 0.0000 0.3687 1
] | 1.722 | 0.4226 |
MP | H2C2S3N2(OF)6 | data_[H8C8S12N8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1996]
_cell_length_b [5.6355]
_cell_length_c [21.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2C2S3N2(OF)6]
_chemical_formula_sum '[H8 C8 S12 N8 O24 F24]'
_cell_volume [1098.2341]
_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
[
H H0 8 0.1808 0.2481 0.7012 1
C C1 8 0.0445 0.2772 0.9282 1
S S2 8 0.0245 0.0880 0.8546 1
S S3 4 0.0000 0.4427 0.7500 1
N N4 8 0.0688 0.2646 0.6971 1
O O5 8 0.0699 0.1030 0.1315 1
O O6 8 0.1247 0.4364 0.2794 1
O O7 8 0.1685 0.0556 0.8349 1
F F8 8 0.0890 0.3381 0.5554 1
F F9 8 0.1138 0.1457 0.9747 1
F F10 8 0.1220 0.4738 0.9190 1
] | 5.899 | 0.7148 |
MP | K3Mo2BrO7 | data_[K6Mo4Br2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.1556]
_cell_length_b [6.1556]
_cell_length_c [15.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3Mo2BrO7]
_chemical_formula_sum '[K6 Mo4 Br2 O14]'
_cell_volume [522.8713]
_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 4 0.3333 0.6667 0.9585 1
K K1 2 0.3333 0.6667 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.1304 1
Br Br3 2 0.3333 0.6667 0.7500 1
O O4 12 0.1555 0.3110 0.0918 1
O O5 2 0.0000 0.0000 0.2500 1
] | 3.089 | 0.5552 |
MP | Ba2Si3O8 | data_[Ba8Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.6445]
_cell_length_b [4.7457]
_cell_length_c [14.1574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2Si3O8]
_chemical_formula_sum '[Ba8 Si12 O32]'
_cell_volume [847.9699]
_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
[
Ba Ba0 2 0.1431 0.3045 0.4661 1
Ba Ba1 2 0.1445 0.2897 0.9689 1
Ba Ba2 2 0.4175 0.8058 0.8888 1
Ba Ba3 2 0.4181 0.7647 0.3890 1
Si Si4 2 0.0234 0.2344 0.1874 1
Si Si5 2 0.0304 0.2365 0.6881 1
Si Si6 2 0.2743 0.2321 0.2234 1
Si Si7 2 0.2770 0.3317 0.7238 1
Si Si8 2 0.3490 0.7394 0.1106 1
Si Si9 2 0.3498 0.8332 0.6107 1
O O10 2 0.0041 0.4035 0.7863 1
O O11 2 0.0065 0.9043 0.7158 1
O O12 2 0.0332 0.8140 0.4095 1
O O13 2 0.0351 0.8121 0.9123 1
O O14 2 0.1523 0.2610 0.1753 1
O O15 2 0.1582 0.2744 0.6716 1
O O16 2 0.2657 0.7815 0.0205 1
O O17 2 0.2658 0.8109 0.5202 1
O O18 2 0.2866 0.3119 0.3331 1
O O19 2 0.2871 0.2656 0.8345 1
O O20 2 0.3111 0.6631 0.7067 1
O O21 2 0.3150 0.9044 0.2091 1
O O22 2 0.3496 0.4052 0.1508 1
O O23 2 0.3592 0.1607 0.6567 1
O O24 2 0.4693 0.7566 0.5842 1
O O25 2 0.4698 0.8044 0.0850 1
] | 4.813 | 0.6636 |
MP | KCoO2 | data_[K2Co2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2561]
_cell_length_b [6.4927]
_cell_length_c [6.9220]
_cell_angle_alpha [66.4123]
_cell_angle_beta [76.4196]
_cell_angle_gamma [75.9482]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCoO2]
_chemical_formula_sum '[K2 Co2 O4]'
_cell_volume [128.5299]
_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 2 0.1957 0.3476 0.2687 1
Co Co1 2 0.0517 0.1076 0.7931 1
O O2 2 0.1154 0.7939 0.9719 1
O O3 2 0.4128 0.8186 0.3499 1
] | 0.521 | 0.2106 |
MP | Cs4Sn2Te7 | data_[Cs16Sn8Te28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8865]
_cell_length_b [8.0531]
_cell_length_c [19.6309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Sn2Te7]
_chemical_formula_sum '[Cs16 Sn8 Te28]'
_cell_volume [2569.3516]
_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
[
Cs Cs0 8 0.0903 0.2296 0.4384 1
Cs Cs1 8 0.2442 0.2178 0.8524 1
Sn Sn2 8 0.0464 0.2667 0.6538 1
Te Te3 8 0.0756 0.4340 0.2356 1
Te Te4 8 0.0843 0.2757 0.9637 1
Te Te5 8 0.2026 0.2061 0.6437 1
Te Te6 4 0.0000 0.0425 0.7500 1
] | 1.141 | 0.3394 |
MP | Ba2ZnAg2(SeO)2 | data_[Ba8Zn4Ag8Se8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.0463]
_cell_length_b [6.1595]
_cell_length_c [6.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2ZnAg2(SeO)2]
_chemical_formula_sum '[Ba8 Zn4 Ag8 Se8 O8]'
_cell_volume [763.3303]
_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
[
Ba Ba0 8 0.0885 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.2500 0.2480 0.2500 1
Se Se3 8 0.1634 0.0000 0.0000 1
O O4 8 0.0000 0.2133 0.2166 1
] | 1.319 | 0.3676 |
MP | NaBeSi3O8 | data_[Na8Be8Si24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7238]
_cell_length_b [7.4278]
_cell_length_c [14.2078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaBeSi3O8]
_chemical_formula_sum '[Na8 Be8 Si24 O64]'
_cell_volume [1303.8720]
_cell_formula_units_Z [8]
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 8 0.0285 0.3416 0.9300 1
Be Be1 8 0.1690 0.3226 0.4970 1
Si Si2 8 0.0296 0.0953 0.3614 1
Si Si3 8 0.2046 0.0204 0.6417 1
Si Si4 8 0.2479 0.3984 0.1337 1
O O5 8 0.0534 0.2561 0.4383 1
O O6 8 0.0727 0.0336 0.6265 1
O O7 8 0.1279 0.0546 0.8747 1
O O8 8 0.1549 0.4997 0.0553 1
O O9 8 0.2373 0.4394 0.2447 1
O O10 8 0.2403 0.1645 0.5702 1
O O11 8 0.2404 0.1803 0.1155 1
O O12 4 0.0000 0.1737 0.2500 1
O O13 4 0.0000 0.4310 0.7500 1
] | 0.191 | 0.1046 |
MP | KCo4(PO4)3 | data_[K4Co16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.8268]
_cell_length_b [16.6566]
_cell_length_c [6.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [KCo4(PO4)3]
_chemical_formula_sum '[K4 Co16 P12 O48]'
_cell_volume [1014.9000]
_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 4 0.2074 0.9658 0.5000 1
Co Co1 8 0.2442 0.2037 0.2512 1
Co Co2 4 0.0135 0.8619 0.0000 1
Co Co3 4 0.0299 0.4086 0.5000 1
P P4 4 0.0376 0.3354 0.0000 1
P P5 4 0.0435 0.7822 0.5000 1
P P6 4 0.2101 0.0363 0.0000 1
O O7 8 0.0823 0.3813 0.2014 1
O O8 8 0.0953 0.8235 0.2930 1
O O9 8 0.1669 0.0889 0.1997 1
O O10 4 0.1121 0.6954 0.5000 1
O O11 4 0.1130 0.2493 0.0000 1
O O12 4 0.1135 0.2287 0.5000 1
O O13 4 0.1195 0.6799 0.0000 1
O O14 4 0.1344 0.5202 0.5000 1
O O15 4 0.1391 0.9556 0.0000 1
] | 2.538 | 0.509 |
MP | CsDyS2 | data_[Cs3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1077]
_cell_length_b [4.1077]
_cell_length_c [24.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CsDyS2]
_chemical_formula_sum '[Cs3 Dy3 S6]'
_cell_volume [353.2575]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0000 1
Dy Dy1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2271 1
] | 2.142 | 0.4704 |
MP | LiV3OF11 | data_[Li1V3O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4780]
_cell_length_b [6.0179]
_cell_length_c [7.0490]
_cell_angle_alpha [104.4610]
_cell_angle_beta [103.6024]
_cell_angle_gamma [93.2526]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV3OF11]
_chemical_formula_sum '[Li1 V3 O1 F11]'
_cell_volume [217.0505]
_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 0.1866 0.5266 0.6226 1
V V1 1 0.3166 0.6596 0.1612 1
V V2 1 0.5930 0.1596 0.3631 1
V V3 1 0.9747 0.9761 0.9555 1
O O4 1 0.3053 0.9677 0.1552 1
F F5 1 0.0951 0.2723 0.9884 1
F F6 1 0.0957 0.8497 0.7354 1
F F7 1 0.1777 0.6152 0.3644 1
F F8 1 0.3964 0.2549 0.5338 1
F F9 1 0.4159 0.5650 0.9308 1
F F10 1 0.5488 0.4039 0.2389 1
F F11 1 0.6126 0.8416 0.3876 1
F F12 1 0.6584 0.9304 0.8098 1
F F13 1 0.8306 0.0742 0.1972 1
F F14 1 0.8714 0.3113 0.5678 1
F F15 1 0.9651 0.6657 0.0099 1
] | 1.539 | 0.399 |
MP | CdSe | data_[Cd2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.3940]
_cell_length_b [4.3940]
_cell_length_c [7.1706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd2 Se2]'
_cell_volume [119.8933]
_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
[
Cd Cd0 2 0.3333 0.6667 1.0000 1
Se Se1 2 0.3333 0.6667 0.3759 1
] | 0.572 | 0.2238 |
MP | SrO | data_[Sr4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2062]
_cell_length_b [5.2062]
_cell_length_c [5.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrO]
_chemical_formula_sum '[Sr4 O4]'
_cell_volume [141.1076]
_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 4 0.0000 0.0000 0.5000 1
O O1 4 0.0000 0.0000 0.0000 1
] | 3.275 | 0.5692 |
MP | BiOF | data_[Bi16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6775]
_cell_length_b [11.8013]
_cell_length_c [11.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi16 O16 F16]'
_cell_volume [779.1420]
_cell_formula_units_Z [16]
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
[
Bi Bi0 8 0.2299 0.0311 0.6385 1
Bi Bi1 8 0.2455 0.7480 0.8838 1
O O2 8 0.0063 0.1313 0.7662 1
O O3 8 0.0409 0.1522 0.5212 1
F F4 8 0.0203 0.1105 0.2564 1
F F5 8 0.0347 0.1169 0.9960 1
] | 3.132 | 0.5585 |
MP | Rb2Cr3O10 | data_[Rb16Cr24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.4848]
_cell_length_b [19.2582]
_cell_length_c [11.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2Cr3O10]
_chemical_formula_sum '[Rb16 Cr24 O80]'
_cell_volume [2131.9859]
_cell_formula_units_Z [8]
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 8 0.1523 0.0839 0.4522 1
Rb Rb1 8 0.2187 0.6824 0.7755 1
Cr Cr2 8 0.0099 0.5261 0.6940 1
Cr Cr3 8 0.0116 0.2329 0.0040 1
Cr Cr4 8 0.2081 0.1122 0.1282 1
O O5 8 0.0088 0.5570 0.8240 1
O O6 8 0.0245 0.2403 0.3720 1
O O7 8 0.0543 0.2054 0.5935 1
O O8 8 0.0807 0.0623 0.1967 1
O O9 8 0.1099 0.5742 0.6130 1
O O10 8 0.1357 0.1607 0.0168 1
O O11 8 0.1490 0.7079 0.4700 1
O O12 8 0.1503 0.0237 0.8557 1
O O13 8 0.1676 0.5647 0.0761 1
O O14 8 0.2289 0.6635 0.2240 1
] | 2.039 | 0.4594 |
MP | TaAlFe2 | data_[Ta4Al4Fe8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9190]
_cell_length_b [5.9190]
_cell_length_c [5.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TaAlFe2]
_chemical_formula_sum '[Ta4 Al4 Fe8]'
_cell_volume [207.3673]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
] | 0.324 | 0.1528 |
MP | Sb4H2SO10 | data_[Sb16H8S4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.8978]
_cell_length_b [11.3913]
_cell_length_c [15.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Sb4H2SO10]
_chemical_formula_sum '[Sb16 H8 S4 O40]'
_cell_volume [1024.4582]
_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
[
Sb Sb0 4 0.0284 0.3661 0.7476 1
Sb Sb1 4 0.0524 0.1414 0.2678 1
Sb Sb2 4 0.1071 0.0881 0.5929 1
Sb Sb3 4 0.1539 0.4075 0.4304 1
H H4 4 0.1567 0.1010 0.8856 1
H H5 4 0.1680 0.5108 0.6325 1
S S6 4 0.1796 0.7379 0.5079 1
O O7 4 0.0373 0.2043 0.9842 1
O O8 4 0.0729 0.4891 0.8650 1
O O9 4 0.1156 0.0093 0.1648 1
O O10 4 0.1449 0.6116 0.5291 1
O O11 4 0.1537 0.7492 0.9338 1
O O12 4 0.1880 0.2065 0.6846 1
O O13 4 0.2048 0.3072 0.3226 1
O O14 4 0.2231 0.7973 0.0887 1
O O15 4 0.2288 0.0509 0.8414 1
O O16 4 0.2441 0.4663 0.6795 1
] | 3.364 | 0.5756 |
MP | BaCaCrF7 | data_[Ba4Ca4Cr4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.5065]
_cell_length_b [5.5482]
_cell_length_c [19.9811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaCaCrF7]
_chemical_formula_sum '[Ba4 Ca4 Cr4 F28]'
_cell_volume [592.2785]
_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
[
Ba Ba0 4 0.3148 0.2468 0.5685 1
Ca Ca1 2 0.0000 0.2078 0.7500 1
Ca Ca2 2 0.5000 0.3279 0.2500 1
Cr Cr3 4 0.1821 0.2239 0.3804 1
F F4 4 0.0286 0.4089 0.4392 1
F F5 4 0.1274 0.1306 0.1858 1
F F6 4 0.1525 0.0540 0.9367 1
F F7 4 0.2514 0.4959 0.3249 1
F F8 4 0.2638 0.3705 0.6914 1
F F9 4 0.3516 0.0237 0.3235 1
F F10 4 0.4981 0.2860 0.0554 1
] | 3.721 | 0.6001 |
MP | FeTeBr7 | data_[Fe2Te2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0536]
_cell_length_b [9.1502]
_cell_length_c [10.9258]
_cell_angle_alpha [85.0321]
_cell_angle_beta [76.7953]
_cell_angle_gamma [83.5094]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeTeBr7]
_chemical_formula_sum '[Fe2 Te2 Br14]'
_cell_volume [680.7781]
_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 0.4974 0.1246 0.1230 1
Fe Fe1 1 0.7589 0.5573 0.5539 1
Te Te2 1 0.1968 0.9333 0.5389 1
Te Te3 1 0.9550 0.4989 0.0868 1
Br Br4 1 0.0758 0.7372 0.1261 1
Br Br5 1 0.0906 0.6131 0.5117 1
Br Br6 1 0.1840 0.4659 0.8752 1
Br Br7 1 0.2895 0.3299 0.2090 1
Br Br8 1 0.3326 0.1706 0.5639 1
Br Br9 1 0.4172 0.0481 0.9473 1
Br Br10 1 0.4836 0.9211 0.2771 1
Br Br11 1 0.5477 0.7586 0.6463 1
Br Br12 1 0.6672 0.6200 0.0020 1
Br Br13 1 0.6801 0.4987 0.3644 1
Br Br14 1 0.7183 0.3558 0.6961 1
Br Br15 1 0.8292 0.1836 0.0706 1
Br Br16 1 0.9294 0.0433 0.4303 1
Br Br17 1 0.9868 0.9234 0.7600 1
] | 1.055 | 0.3247 |
MP | KTb(WO4)2 | data_[K4Tb4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9043]
_cell_length_b [10.6145]
_cell_length_c [7.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTb(WO4)2]
_chemical_formula_sum '[K4 Tb4 W8 O32]'
_cell_volume [661.3645]
_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 4 0.0000 0.2967 0.2500 1
Tb Tb1 4 0.0000 0.2753 0.7500 1
W W2 8 0.1960 0.0043 0.7217 1
O O3 8 0.0203 0.1100 0.9688 1
O O4 8 0.1285 0.4140 0.6856 1
O O5 8 0.1892 0.0679 0.4445 1
O O6 8 0.2190 0.3427 0.1246 1
] | 3.353 | 0.5748 |
MP | LiCaSb | data_[Li4Ca4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6982]
_cell_length_b [6.6982]
_cell_length_c [6.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCaSb]
_chemical_formula_sum '[Li4 Ca4 Sb4]'
_cell_volume [300.5193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.984 | 0.312 |
MP | AlVF5 | data_[Al2V2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6007]
_cell_length_b [6.3304]
_cell_length_c [7.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AlVF5]
_chemical_formula_sum '[Al2 V2 F10]'
_cell_volume [175.9580]
_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
[
Al Al0 2 0.0000 0.0000 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.2682 1
F F3 4 0.0000 0.2953 0.5000 1
F F4 2 0.0000 0.5000 0.0000 1
] | 3.177 | 0.5619 |
MP | RbS | data_[Rb6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.9656]
_cell_length_b [8.9656]
_cell_length_c [6.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbS]
_chemical_formula_sum '[Rb6 S6]'
_cell_volume [431.4171]
_cell_formula_units_Z [6]
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 3 0.0000 0.3043 0.5000 1
Rb Rb1 3 0.0000 0.6403 0.0000 1
S S2 4 0.3333 0.6667 0.3271 1
S S3 2 0.0000 0.0000 0.1717 1
] | 1.578 | 0.4042 |
MP | Cs2LiAlF6 | data_[Cs2Li1Al1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2979]
_cell_length_b [6.2979]
_cell_length_c [5.1033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2LiAlF6]
_chemical_formula_sum '[Cs2 Li1 Al1 F6]'
_cell_volume [175.2962]
_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
[
Cs Cs0 2 0.3333 0.6667 0.2287 1
Li Li1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.0000 0.0000 0.5000 1
F F3 6 0.1342 0.8658 0.7181 1
] | 6.883 | 0.754 |
MP | Ti4P8S29 | data_[Ti16P32S116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [20.3034]
_cell_length_b [17.6535]
_cell_length_c [12.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti4P8S29]
_chemical_formula_sum '[Ti16 P32 S116]'
_cell_volume [4576.6273]
_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 4 0.0953 0.3500 0.5740 1
Ti Ti1 4 0.1475 0.0385 0.8500 1
Ti Ti2 4 0.3524 0.4612 0.1500 1
Ti Ti3 4 0.4060 0.1494 0.4252 1
P P4 4 0.0003 0.3461 0.7494 1
P P5 4 0.0479 0.2864 0.3506 1
P P6 4 0.2085 0.1913 0.9416 1
P P7 4 0.2347 0.4272 0.6155 1
P P8 4 0.2656 0.0737 0.3852 1
P P9 4 0.2903 0.3084 0.0596 1
P P10 4 0.4654 0.2151 0.6401 1
P P11 4 0.5000 0.4753 0.2499 1
S S12 4 0.0110 0.4045 0.8886 1
S S13 4 0.0499 0.0351 0.3729 1
S S14 4 0.0652 0.3948 0.3890 1
S S15 4 0.0688 0.2611 0.1969 1
S S16 4 0.0750 0.0869 0.7003 1
S S17 4 0.0762 0.2237 0.4793 1
S S18 4 0.0852 0.2849 0.7376 1
S S19 4 0.1266 0.1403 0.9801 1
S S20 4 0.1416 0.4740 0.6115 1
S S21 4 0.2062 0.0473 0.2478 1
S S22 4 0.2070 0.3120 0.9373 1
S S23 4 0.2123 0.3147 0.5921 1
S S24 4 0.2135 0.0282 0.4954 1
S S25 4 0.2276 0.1396 0.8097 1
S S26 4 0.2705 0.3607 0.1904 1
S S27 4 0.2869 0.4718 0.5048 1
S S28 4 0.2888 0.1861 0.4085 1
S S29 4 0.2902 0.1877 0.0663 1
S S30 4 0.2939 0.4536 0.7530 1
S S31 4 0.3584 0.0261 0.3884 1
S S32 4 0.3722 0.3590 0.0203 1
S S33 4 0.3925 0.1652 0.8689 1
S S34 4 0.4141 0.2129 0.2596 1
S S35 4 0.4251 0.4128 0.2991 1
S S36 4 0.4371 0.2762 0.5102 1
S S37 4 0.4374 0.1072 0.6107 1
S S38 4 0.4399 0.2444 0.8092 1
S S39 4 0.4498 0.4647 0.6271 1
S S40 4 0.4909 0.0938 0.1123 1
] | 1.076 | 0.3284 |
MP | Ba3In2MoO9 | data_[Ba3In2Mo1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9578]
_cell_length_b [5.9578]
_cell_length_c [7.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3In2MoO9]
_chemical_formula_sum '[Ba3 In2 Mo1 O9]'
_cell_volume [225.0123]
_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 2 0.3333 0.6667 0.1833 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
In In2 2 0.3333 0.6667 0.6656 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
O O4 6 0.1557 0.8443 0.8472 1
O O5 3 0.0000 0.5000 0.5000 1
] | 1.827 | 0.4354 |
MP | Li14Cr9(P2O7)8 | data_[Li14Cr9P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6778]
_cell_length_b [11.2237]
_cell_length_c [12.6852]
_cell_angle_alpha [115.8453]
_cell_angle_beta [97.1047]
_cell_angle_gamma [105.7991]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li14Cr9(P2O7)8]
_chemical_formula_sum '[Li14 Cr9 P16 O56]'
_cell_volume [1145.5201]
_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 2 0.0423 0.4637 0.0870 1
Li Li1 2 0.0646 0.4613 0.5932 1
Li Li2 2 0.1443 0.8161 0.3178 1
Li Li3 2 0.3542 0.6656 0.1730 1
Li Li4 2 0.3545 0.3710 0.3947 1
Li Li5 2 0.4396 0.0447 0.9177 1
Li Li6 2 0.4565 0.0358 0.4097 1
Cr Cr7 2 0.0727 0.0613 0.7910 1
Cr Cr8 2 0.1966 0.7999 0.5774 1
Cr Cr9 2 0.3010 0.7004 0.9208 1
Cr Cr10 2 0.4329 0.4468 0.7022 1
Cr Cr11 1 0.0000 0.0000 0.0000 1
P P12 2 0.0235 0.7145 0.7769 1
P P13 2 0.1421 0.1908 0.4917 1
P P14 2 0.1921 0.4066 0.8675 1
P P15 2 0.2358 0.5480 0.3385 1
P P16 2 0.2601 0.9532 0.1590 1
P P17 2 0.3145 0.0962 0.6309 1
P P18 2 0.3604 0.3118 0.0068 1
P P19 2 0.4756 0.7893 0.7272 1
O O20 2 0.0155 0.2457 0.5238 1
O O21 2 0.0435 0.8717 0.8425 1
O O22 2 0.0589 0.2694 0.7889 1
O O23 2 0.0778 0.6637 0.8631 1
O O24 2 0.0858 0.6709 0.6670 1
O O25 2 0.0948 0.9289 0.1100 1
O O26 2 0.0993 0.0634 0.3656 1
O O27 2 0.1581 0.3721 0.2717 1
O O28 2 0.1590 0.5124 0.9800 1
O O29 2 0.1591 0.5983 0.4399 1
O O30 2 0.1777 0.1369 0.5876 1
O O31 2 0.2024 0.5989 0.2474 1
O O32 2 0.2159 0.1851 0.9681 1
O O33 2 0.2421 0.0186 0.6986 1
O O34 2 0.2586 0.4827 0.7967 1
O O35 2 0.2846 0.3152 0.5193 1
O O36 2 0.2855 0.8970 0.2468 1
O O37 2 0.3331 0.3737 0.9141 1
O O38 2 0.3342 0.9017 0.0563 1
O O39 2 0.3417 0.1256 0.2308 1
O O40 2 0.3435 0.9886 0.5172 1
O O41 2 0.3977 0.4359 0.1342 1
O O42 2 0.3979 0.5702 0.3863 1
O O43 2 0.4181 0.8390 0.8400 1
O O44 2 0.4183 0.8380 0.6398 1
O O45 2 0.4491 0.2307 0.7107 1
O O46 2 0.4625 0.6352 0.6646 1
O O47 2 0.4892 0.2586 0.9785 1
] | 2.712 | 0.5245 |
MP | KCS(OF)3 | data_[K6C6S6O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.9837]
_cell_length_b [6.0748]
_cell_length_c [14.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCS(OF)3]
_chemical_formula_sum '[K6 C6 S6 O18 F18]'
_cell_volume [917.3255]
_cell_formula_units_Z [6]
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 2 0.1914 0.7735 0.0143 1
K K1 2 0.4351 0.7775 0.3364 1
K K2 2 0.4683 0.7806 0.8416 1
C C3 2 0.1683 0.7398 0.5341 1
C C4 2 0.1746 0.3176 0.8053 1
C C5 2 0.1797 0.2884 0.2819 1
S S6 2 0.2097 0.2764 0.1651 1
S S7 2 0.3398 0.2796 0.9008 1
S S8 2 0.3502 0.7643 0.5840 1
O O9 2 0.0805 0.2818 0.0886 1
O O10 2 0.2810 0.0690 0.1718 1
O O11 2 0.2897 0.4731 0.1698 1
O O12 2 0.3286 0.0730 0.9486 1
O O13 2 0.3533 0.4768 0.9612 1
O O14 2 0.3751 0.9842 0.6271 1
O O15 2 0.3873 0.7297 0.4996 1
O O16 2 0.3918 0.5889 0.6574 1
O O17 2 0.4295 0.2709 0.8481 1
F F18 2 0.0813 0.2902 0.8454 1
F F19 2 0.0985 0.1258 0.2860 1
F F20 2 0.1161 0.8819 0.4591 1
F F21 2 0.1184 0.7859 0.6036 1
F F22 2 0.1268 0.4848 0.2904 1
F F23 2 0.1327 0.5327 0.5012 1
F F24 2 0.1520 0.1735 0.7318 1
F F25 2 0.1642 0.5255 0.7696 1
F F26 2 0.2947 0.2649 0.3580 1
] | 5.339 | 0.6896 |
MP | Sr3Fe2MoO9 | data_[Sr12Fe8Mo4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8343]
_cell_length_b [8.0090]
_cell_length_c [5.6302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Fe2MoO9]
_chemical_formula_sum '[Sr12 Fe8 Mo4 O36]'
_cell_volume [763.2057]
_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 8 0.1584 0.2408 0.1564 1
Sr Sr1 4 0.0000 0.2331 0.5000 1
Fe Fe2 4 0.1649 0.0000 0.6643 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.0000 1
Mo Mo5 4 0.1678 0.5000 0.6661 1
O O6 8 0.1689 0.2571 0.6694 1
O O7 4 0.0000 0.2557 0.0000 1
O O8 4 0.0785 0.5000 0.3601 1
O O9 4 0.0790 0.0000 0.8090 1
O O10 4 0.0929 0.0000 0.3232 1
O O11 4 0.0937 0.5000 0.8572 1
O O12 4 0.2388 0.5000 0.4674 1
O O13 4 0.2451 0.0000 0.0231 1
] | 0.701 | 0.2545 |
Subsets and Splits