Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Ti(TlS)4 | data_[Ti4Tl16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5616]
_cell_length_b [8.4529]
_cell_length_c [15.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti(TlS)4]
_chemical_formula_sum '[Ti4 Tl16 S16]'
_cell_volume [1103.9793]
_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 0.2091 0.6116 0.8779 1
Tl Tl1 4 0.0263 0.0082 0.1332 1
Tl Tl2 4 0.1775 0.5989 0.1230 1
Tl Tl3 4 0.3850 0.2230 0.8587 1
Tl Tl4 4 0.4130 0.1834 0.1083 1
S S5 4 0.0425 0.1688 0.7114 1
S S6 4 0.1841 0.1062 0.4597 1
S S7 4 0.2990 0.6747 0.4631 1
S S8 4 0.3826 0.5552 0.7960 1
] | 2.502 | 0.0 | 0.5057 | 0.0 |
MP | Rb2Hf3OF12 | data_[Rb12Hf18O6F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7578]
_cell_length_b [7.7578]
_cell_length_c [30.2792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2Hf3OF12]
_chemical_formula_sum '[Rb12 Hf18 O6 F72]'
_cell_volume [1578.1692]
_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 6 0.0000 0.0000 0.1386 1
Rb Rb1 3 -0.0000 -0.0000 0.5000 1
Rb Rb2 3 0.0000 0.0000 0.0000 1
Hf Hf3 18 0.0315 0.5157 0.9405 1
O O4 6 0.0000 0.0000 0.2871 1
F F5 18 0.0000 0.3528 0.0000 1
F F6 18 0.0052 0.5026 0.5931 1
F F7 18 0.0423 0.5211 0.8748 1
F F8 18 0.1098 0.5549 0.2627 1
] | 6.279 | 0.0 | 0.7306 | 0.0 |
MP | TePbF6 | data_[Te4Pb4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7592]
_cell_length_b [13.0667]
_cell_length_c [8.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TePbF6]
_chemical_formula_sum '[Te4 Pb4 F24]'
_cell_volume [525.9945]
_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 0.0583 0.2226 0.9716 1
Pb Pb1 4 0.3626 0.5050 0.1919 1
F F2 4 0.1106 0.6717 0.3640 1
F F3 4 0.1930 0.6175 0.6563 1
F F4 4 0.2204 0.0302 0.4156 1
F F5 4 0.2517 0.1870 0.6624 1
F F6 4 0.2968 0.6840 0.0641 1
F F7 4 0.3259 0.1051 0.0445 1
] | 4.604 | 0.0 | 0.6525 | 0.0 |
MP | Mn9Al8Fe3(SiO4)12 | data_[Mn18Al16Fe6Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
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 [C2]
_cell_length_a [16.5838]
_cell_length_b [11.7247]
_cell_length_c [11.7176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn9Al8Fe3(SiO4)12]
_chemical_formula_sum '[Mn18 Al16 Fe6 Si24 O96]'
_cell_volume [1611.9369]
_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
[
Mn Mn0 4 0.1250 0.2499 0.8749 1
Mn Mn1 4 0.1252 0.7506 0.3745 1
Mn Mn2 4 0.2499 0.0001 0.8750 1
Mn Mn3 2 0.0000 0.1251 0.5000 1
Mn Mn4 2 0.0000 0.3749 0.0000 1
Mn Mn5 2 0.0000 0.6246 0.5000 1
Al Al6 4 0.0004 0.9997 0.2496 1
Al Al7 4 0.0005 0.5000 0.2510 1
Al Al8 4 0.2497 0.7509 0.2501 1
Al Al9 4 0.2500 0.7494 0.7495 1
Fe Fe10 4 0.2498 0.9999 0.3747 1
Fe Fe11 2 0.0000 0.8753 0.0000 1
Si Si12 4 0.1249 0.2500 0.3749 1
Si Si13 4 0.1251 0.7500 0.8754 1
Si Si14 4 0.2497 0.9999 0.1251 1
Si Si15 4 0.2499 1.0000 0.6244 1
Si Si16 2 0.0000 0.1246 0.0000 1
Si Si17 2 0.0000 0.3748 0.5000 1
Si Si18 2 0.0000 0.6256 0.0000 1
Si Si19 2 0.0000 0.8750 0.5000 1
O O20 4 0.0349 0.3480 0.2372 1
O O21 4 0.0350 0.1519 0.3324 1
O O22 4 0.0351 0.6522 0.7373 1
O O23 4 0.0355 0.8478 0.8343 1
O O24 4 0.0471 0.5353 0.9491 1
O O25 4 0.0472 0.9648 0.6454 1
O O26 4 0.0480 0.0337 0.1450 1
O O27 4 0.0485 0.4648 0.4508 1
O O28 4 0.0973 0.7164 0.1446 1
O O29 4 0.0978 0.2148 0.0502 1
O O30 4 0.0980 0.7851 0.5502 1
O O31 4 0.0981 0.2851 0.6457 1
O O32 4 0.1520 0.0475 0.9372 1
O O33 4 0.1522 0.4526 0.8667 1
O O34 4 0.1527 0.5472 0.3691 1
O O35 4 0.1527 0.9528 0.4362 1
O O36 4 0.2019 0.9028 0.1682 1
O O37 4 0.2026 0.4020 0.2379 1
O O38 4 0.2030 0.0981 0.6675 1
O O39 4 0.2030 0.5971 0.7364 1
O O40 4 0.2146 0.2013 0.3669 1
O O41 4 0.2147 0.2986 0.5623 1
O O42 4 0.2149 0.7973 0.8668 1
O O43 4 0.2151 0.7026 0.0633 1
] | 3.586 | 0.014 | 0.5911 | 0.0199 |
MP | Sc2CdS4 | data_[Sc16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8325]
_cell_length_b [10.8325]
_cell_length_c [10.8325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2CdS4]
_chemical_formula_sum '[Sc16 Cd8 S32]'
_cell_volume [1271.1137]
_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
[
Sc Sc0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1142 0.1142 0.3858 1
] | 0.958 | 0.0 | 0.3071 | 0.0 |
MP | BaYCu3Se4 | data_[Ba1Y1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.4900]
_cell_length_b [6.4900]
_cell_length_c [6.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [BaYCu3Se4]
_chemical_formula_sum '[Ba1 Y1 Cu3 Se4]'
_cell_volume [273.3564]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2320 0.2320 0.2320 1
] | 1.265 | 0.332 | 0.3593 | 0.2241 |
MP | CdBiSe2I | data_[Cd4Bi4Se8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9335]
_cell_length_b [4.2472]
_cell_length_c [10.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdBiSe2I]
_chemical_formula_sum '[Cd4 Bi4 Se8 I4]'
_cell_volume [613.6318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.2144 0.5000 0.3155 1
Se Se3 4 0.0806 0.0000 0.2598 1
Se Se4 4 0.1430 0.5000 0.5584 1
I I5 4 0.1384 0.5000 0.9244 1
] | 1.27 | 0.045 | 0.3601 | 0.0501 |
MP | C2SClO4F3 | data_[C16S8Cl8O32F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6920]
_cell_length_b [25.7092]
_cell_length_c [9.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2SClO4F3]
_chemical_formula_sum '[C16 S8 Cl8 O32 F24]'
_cell_volume [1502.7720]
_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
[
C C0 4 0.0604 0.7380 0.4133 1
C C1 4 0.0831 0.5092 0.8251 1
C C2 4 0.2652 0.1637 0.5994 1
C C3 4 0.4058 0.5934 0.3608 1
S S4 4 0.1273 0.2100 0.7575 1
S S5 4 0.1284 0.5359 0.3648 1
Cl Cl6 4 0.4777 0.6488 0.8471 1
Cl Cl7 4 0.4808 0.6091 0.2362 1
O O8 4 0.0058 0.5771 0.3670 1
O O9 4 0.0093 0.6652 0.7843 1
O O10 4 0.0825 0.1472 0.4761 1
O O11 4 0.2355 0.5563 0.2713 1
O O12 4 0.2644 0.2353 0.9248 1
O O13 4 0.2937 0.5046 0.5154 1
O O14 4 0.3106 0.1991 0.7247 1
O O15 4 0.4873 0.6114 0.5017 1
F F16 4 0.0268 0.0434 0.6517 1
F F17 4 0.0677 0.1974 0.1126 1
F F18 4 0.1753 0.7429 0.0761 1
F F19 4 0.1923 0.5343 0.7800 1
F F20 4 0.2077 0.7233 0.3906 1
F F21 4 0.2337 0.0181 0.4731 1
] | 5.056 | 0.209 | 0.6759 | 0.1611 |
MP | FeCl2 | data_[Fe3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5245]
_cell_length_b [3.5245]
_cell_length_c [20.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [FeCl2]
_chemical_formula_sum '[Fe3 Cl6]'
_cell_volume [215.2887]
_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
[
Fe Fe0 3 0.0000 0.0000 0.0000 1
Cl Cl1 6 0.0000 0.0000 0.2633 1
] | 0.036 | 0.022 | 0.0291 | 0.0285 |
MP | LiCoPO4F | data_[Li8Co8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.1179]
_cell_length_b [13.3198]
_cell_length_c [11.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCoPO4F]
_chemical_formula_sum '[Li8 Co8 P8 O32 F8]'
_cell_volume [768.9584]
_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 2 0.2091 0.2239 0.1862 1
Li Li1 2 0.2149 0.3573 0.8943 1
Li Li2 2 0.3276 0.2428 0.6856 1
Li Li3 2 0.7882 0.2299 0.3201 1
Co Co4 2 0.2131 0.4760 0.6620 1
Co Co5 2 0.2839 0.0151 0.1693 1
Co Co6 2 0.7161 0.0186 0.3291 1
Co Co7 2 0.7811 0.4803 0.8306 1
P P8 2 0.1932 0.1179 0.9088 1
P P9 2 0.2950 0.3796 0.4026 1
P P10 2 0.7106 0.3810 0.0955 1
P P11 2 0.7937 0.1231 0.5919 1
O O12 2 0.0900 0.1080 0.6273 1
O O13 2 0.1478 0.4742 0.3524 1
O O14 2 0.1848 0.2838 0.3526 1
O O15 2 0.2610 0.1103 0.0434 1
O O16 2 0.2616 0.3849 0.5409 1
O O17 2 0.2619 0.2207 0.8625 1
O O18 2 0.3514 0.0343 0.8421 1
O O19 2 0.4079 0.4002 0.1041 1
O O20 2 0.5906 0.3959 0.3738 1
O O21 2 0.6446 0.0321 0.6515 1
O O22 2 0.6810 0.2216 0.6298 1
O O23 2 0.7673 0.1118 0.4545 1
O O24 2 0.7955 0.3928 0.9630 1
O O25 2 0.8022 0.2825 0.1463 1
O O26 2 0.8499 0.4715 0.1607 1
O O27 2 0.8990 0.0925 0.8904 1
F F28 2 0.0068 0.3710 0.7494 1
F F29 2 0.4851 0.4106 0.7608 1
F F30 2 0.4970 0.1313 0.2517 1
F F31 2 0.9985 0.0924 0.2454 1
] | 0.396 | 0.085 | 0.1754 | 0.082 |
MP | U2H12C2Se3(N3O8)2 | data_[U4H24C4Se6N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [10.3051]
_cell_length_b [9.8812]
_cell_length_c [10.3139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [U2H12C2Se3(N3O8)2]
_chemical_formula_sum '[U4 H24 C4 Se6 N12 O32]'
_cell_volume [1050.2165]
_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
[
U U0 2 0.1914 0.4369 0.2984 1
U U1 2 0.2980 0.2026 0.8045 1
H H2 2 0.0515 0.1143 0.4343 1
H H3 2 0.0719 0.7551 0.4114 1
H H4 2 0.0845 0.9972 0.0036 1
H H5 2 0.1126 0.6382 0.0141 1
H H6 2 0.1238 0.9096 0.3464 1
H H7 2 0.1982 0.7900 0.0102 1
H H8 2 0.3668 0.7289 0.8530 1
H H9 2 0.3803 0.7874 0.3424 1
H H10 2 0.4299 0.8813 0.9101 1
H H11 2 0.4306 0.6353 0.4105 1
H H12 2 0.4395 0.5223 0.9417 1
H H13 2 0.4503 0.9934 0.4315 1
Se Se14 2 0.1637 0.5213 0.6552 1
Se Se15 2 0.3437 0.1148 0.1621 1
Se Se16 1 0.0000 0.3264 0.0000 1
C C17 1 0.0000 0.8091 0.0000 1
C C18 1 0.0000 0.9252 0.5000 1
Se Se19 1 0.5000 0.3232 0.5000 1
C C20 1 0.5000 0.7115 0.0000 1
C C21 1 0.5000 0.8059 0.5000 1
N N22 2 0.0672 0.8577 0.4099 1
N N23 2 0.1119 0.7408 0.0066 1
N N24 2 0.4152 0.7803 0.9247 1
N N25 2 0.4382 0.7379 0.4063 1
N N26 1 0.0000 0.0599 0.5000 1
N N27 1 0.0000 0.9440 0.0000 1
N N28 1 0.5000 0.5775 0.0000 1
N N29 1 0.5000 0.9407 0.5000 1
O O30 2 0.0134 0.5528 0.7116 1
O O31 2 0.0789 0.2279 0.8953 1
O O32 2 0.1059 0.4275 0.0774 1
O O33 2 0.1142 0.2883 0.3629 1
O O34 2 0.1615 0.5580 0.4953 1
O O35 2 0.1904 0.3528 0.6683 1
O O36 2 0.2315 0.0511 0.7346 1
O O37 2 0.2666 0.5876 0.2333 1
O O38 2 0.2726 0.6125 0.7310 1
O O39 2 0.2745 0.0191 0.2729 1
O O40 2 0.2818 0.0797 0.0138 1
O O41 2 0.3281 0.2821 0.1889 1
O O42 2 0.3664 0.3492 0.8835 1
O O43 2 0.3927 0.4264 0.4279 1
O O44 2 0.4303 0.2208 0.6079 1
O O45 2 0.4962 0.0777 0.8407 1
] | 1.832 | 0.204 | 0.4359 | 0.1583 |
MP | Nb2Se9 | data_[Nb4Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5252]
_cell_length_b [8.7707]
_cell_length_c [8.8406]
_cell_angle_alpha [100.0624]
_cell_angle_beta [96.0115]
_cell_angle_gamma [94.2907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Se9]
_chemical_formula_sum '[Nb4 Se18]'
_cell_volume [644.3399]
_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
[
Nb Nb0 2 0.0896 0.0979 0.1381 1
Nb Nb1 2 0.4145 0.3619 0.3984 1
Se Se2 2 0.0211 0.8156 0.5936 1
Se Se3 2 0.0396 0.1868 0.8634 1
Se Se4 2 0.1035 0.3950 0.3082 1
Se Se5 2 0.1792 0.8278 0.9986 1
Se Se6 2 0.2654 0.0807 0.4067 1
Se Se7 2 0.3388 0.4774 0.6793 1
Se Se8 2 0.3872 0.2093 0.0954 1
Se Se9 2 0.4289 0.6480 0.3293 1
Se Se10 2 0.4590 0.8961 0.7113 1
] | 0.775 | 0.0 | 0.2707 | 0.0 |
MP | SrCa2I6 | data_[Sr1Ca2I6]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.9606]
_cell_length_b [7.9606]
_cell_length_c [7.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [SrCa2I6]
_chemical_formula_sum '[Sr1 Ca2 I6]'
_cell_volume [402.2902]
_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 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.3333 0.6667 0.5000 1
I I2 6 0.0000 0.3466 0.2565 1
] | 3.736 | 0.033 | 0.601 | 0.0392 |
MP | Te4MoW3Se4 | data_[Te4Mo1W3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4369]
_cell_length_b [3.4369]
_cell_length_c [39.1717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4MoW3Se4]
_chemical_formula_sum '[Te4 Mo1 W3 Se4]'
_cell_volume [400.7055]
_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
[
Te Te0 1 0.0000 0.0000 0.2342 1
Te Te1 1 0.0000 0.0000 0.3295 1
Te Te2 1 0.3333 0.6667 0.0466 1
Te Te3 1 0.3333 0.6667 0.1412 1
Mo Mo4 1 0.0000 0.0000 0.0939 1
W W5 1 0.0000 0.0000 0.4697 1
W W6 1 0.3333 0.6667 0.2818 1
W W7 1 0.3333 0.6667 0.6575 1
Se Se8 1 0.0000 0.0000 0.6156 1
Se Se9 1 0.0000 0.0000 0.6995 1
Se Se10 1 0.3333 0.6667 0.4277 1
Se Se11 1 0.3333 0.6667 0.5116 1
] | 0.914 | 0.085 | 0.2988 | 0.082 |
MP | LiZnSb | data_[Li4Zn4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4076]
_cell_length_b [6.4076]
_cell_length_c [6.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiZnSb]
_chemical_formula_sum '[Li4 Zn4 Sb4]'
_cell_volume [263.0792]
_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 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.2500 0.2500 0.7500 1
] | 0.0 | 0.005 | 0.0 | 0.0088 |
MP | Sm2MgSe4 | data_[Sm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.3532]
_cell_length_b [4.0923]
_cell_length_c [14.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2MgSe4]
_chemical_formula_sum '[Sm8 Mg4 Se16]'
_cell_volume [792.9218]
_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
[
Sm Sm0 4 0.1179 0.2500 0.9265 1
Sm Sm1 4 0.1380 0.2500 0.2963 1
Mg Mg2 4 0.1079 0.7500 0.5400 1
Se Se3 4 0.0032 0.7500 0.3843 1
Se Se4 4 0.0290 0.2500 0.1171 1
Se Se5 4 0.2241 0.2500 0.7537 1
Se Se6 4 0.2351 0.2500 0.4859 1
] | 1.58 | 0.082 | 0.4044 | 0.0798 |
MP | Li2BiO3 | data_[Li16Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7200]
_cell_length_b [9.8518]
_cell_length_c [10.3844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2BiO3]
_chemical_formula_sum '[Li16 Bi8 O24]'
_cell_volume [577.4037]
_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 8 0.2136 0.0939 0.5049 1
Li Li1 4 0.0000 0.0889 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Bi Bi3 4 0.0000 0.2460 0.2500 1
Bi Bi4 4 0.0000 0.4214 0.7500 1
O O5 8 0.1076 0.0890 0.1263 1
O O6 8 0.1179 0.3960 0.1227 1
O O7 8 0.1533 0.2463 0.6321 1
] | 1.248 | 0.056 | 0.3567 | 0.0594 |
MP | Mg2H4Ru | data_[Mg8H16Ru4]
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
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9990]
_cell_length_b [8.4499]
_cell_length_c [4.8160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg2H4Ru]
_chemical_formula_sum '[Mg8 H16 Ru4]'
_cell_volume [284.8221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2106 0.1414 0.7500 1
H H1 8 0.0000 0.2780 0.0153 1
H H2 8 0.2421 0.1117 0.2500 1
Ru Ru3 4 0.0000 0.1319 0.2500 1
] | 0.861 | 0.069 | 0.2884 | 0.0698 |
MP | H12OsC4N(OF)3 | data_[H96Os8C32N8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
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 [16.6742]
_cell_length_b [13.7055]
_cell_length_c [11.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12OsC4N(OF)3]
_chemical_formula_sum '[H96 Os8 C32 N8 O24 F24]'
_cell_volume [1907.3726]
_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
[
H H0 8 0.0055 0.3246 0.8853 1
H H1 8 0.0141 0.8899 0.6325 1
H H2 8 0.0309 0.1046 0.6563 1
H H3 8 0.0493 0.6739 0.6783 1
H H4 8 0.0914 0.2011 0.4977 1
H H5 8 0.1101 0.2310 0.0031 1
H H6 8 0.1148 0.1070 0.4167 1
H H7 8 0.1232 0.3236 0.9079 1
H H8 8 0.1251 0.1044 0.8702 1
H H9 8 0.1279 0.3265 0.3877 1
H H10 8 0.1378 0.1963 0.7728 1
H H11 8 0.1510 0.7677 0.8054 1
Os Os12 8 0.2008 0.4664 0.7017 1
C C13 8 0.0518 0.8458 0.8935 1
C C14 8 0.0644 0.2779 0.8974 1
C C15 8 0.0797 0.1505 0.7636 1
C C16 8 0.0887 0.2801 0.2832 1
N N17 4 0.0000 0.2148 0.7500 1
N N18 4 0.0000 0.2176 0.2500 1
O O19 8 0.0763 0.4552 0.5035 1
O O20 8 0.1571 0.5401 0.2998 1
O O21 8 0.2282 0.4105 0.2148 1
F F22 8 0.1429 0.9467 0.5876 1
F F23 8 0.2094 0.3198 0.7120 1
F F24 8 0.2202 0.0587 0.3673 1
] | 2.648 | 0.331 | 0.5189 | 0.2236 |
MP | Te4H4Pb12C2Cl3O29 | data_[Te4H4Pb12C2Cl3O29]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7469]
_cell_length_b [11.1773]
_cell_length_c [12.1731]
_cell_angle_alpha [117.2113]
_cell_angle_beta [99.5782]
_cell_angle_gamma [90.0205]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te4H4Pb12C2Cl3O29]
_chemical_formula_sum '[Te4 H4 Pb12 C2 Cl3 O29]'
_cell_volume [920.8234]
_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
[
Te Te0 1 0.1390 0.9143 0.4229 1
Te Te1 1 0.3624 0.4904 0.5771 1
Te Te2 1 0.6372 0.5102 0.4231 1
Te Te3 1 0.8623 0.0870 0.5761 1
H H4 1 0.1717 0.9067 0.9428 1
H H5 1 0.3211 0.9712 0.0585 1
H H6 1 0.6723 0.0318 0.9433 1
H H7 1 0.8298 0.0873 0.0573 1
Pb Pb8 1 0.0211 0.7981 0.1074 1
Pb Pb9 1 0.0240 0.7158 0.6094 1
Pb Pb10 1 0.1609 0.5436 0.2773 1
Pb Pb11 1 0.3401 0.2633 0.7179 1
Pb Pb12 1 0.4785 0.6904 0.8935 1
Pb Pb13 1 0.4939 0.0948 0.3679 1
Pb Pb14 1 0.5214 0.8949 0.6096 1
Pb Pb15 1 0.5216 0.3109 0.1062 1
Pb Pb16 1 0.6613 0.7341 0.2764 1
Pb Pb17 1 0.8385 0.4557 0.7215 1
Pb Pb18 1 0.9778 0.2027 0.8926 1
Pb Pb19 1 0.9778 0.2843 0.3905 1
C C20 1 0.2489 0.5158 0.9997 1
C C21 1 0.7503 0.4852 0.9998 1
Cl Cl22 1 0.1594 0.1931 0.1720 1
Cl Cl23 1 0.3432 0.0210 0.8271 1
Cl Cl24 1 0.8432 0.8064 0.8276 1
O O25 1 0.0060 0.9316 0.5575 1
O O26 1 0.0428 0.2201 0.7124 1
O O27 1 0.1658 0.4960 0.4560 1
O O28 1 0.2092 0.6217 0.0954 1
O O29 1 0.2352 0.9202 0.2895 1
O O30 1 0.2405 0.3330 0.5637 1
O O31 1 0.2485 0.4005 0.0007 1
O O32 1 0.2527 0.8851 0.0010 1
O O33 1 0.2535 0.7672 0.4370 1
O O34 1 0.2672 0.6315 0.7100 1
O O35 1 0.2888 0.5251 0.9039 1
O O36 1 0.3334 0.0375 0.5457 1
O O37 1 0.4569 0.5083 0.2873 1
O O38 1 0.4929 0.3735 0.4419 1
O O39 1 0.5071 0.6273 0.5586 1
O O40 1 0.5424 0.4925 0.7133 1
O O41 1 0.6539 0.9833 0.2034 1
O O42 1 0.6666 0.9603 0.4533 1
O O43 1 0.7137 0.4763 0.0967 1
O O44 1 0.7331 0.3697 0.2906 1
O O45 1 0.7460 0.2318 0.5598 1
O O46 1 0.7460 0.1143 0.0052 1
O O47 1 0.7506 0.6011 0.9996 1
O O48 1 0.7550 0.6701 0.4374 1
O O49 1 0.7646 0.0790 0.7082 1
O O50 1 0.7865 0.3792 0.9032 1
O O51 1 0.8344 0.5054 0.5443 1
O O52 1 0.9566 0.7812 0.2869 1
O O53 1 0.9924 0.0684 0.4399 1
] | 0.575 | 0.025 | 0.2246 | 0.0315 |
MP | HOF | data_[H4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3603]
_cell_length_b [5.1544]
_cell_length_c [5.7817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HOF]
_chemical_formula_sum '[H4 O4 F4]'
_cell_volume [129.9425]
_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 0.1058 0.4702 0.7755 1
O O1 4 0.1363 0.6300 0.6820 1
F F2 4 0.1130 0.2523 0.3126 1
] | 3.183 | 0.377 | 0.5623 | 0.2447 |
MP | V2OF5 | data_[V8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [4.7066]
_cell_length_b [5.0640]
_cell_length_c [17.3671]
_cell_angle_alpha [90.7729]
_cell_angle_beta [90.2853]
_cell_angle_gamma [90.1089]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V8 O4 F20]'
_cell_volume [413.8911]
_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
[
V V0 1 0.0028 0.2558 0.9518 1
V V1 1 0.0208 0.7587 0.7165 1
V V2 1 0.0272 0.7673 0.0562 1
V V3 1 0.4777 0.7680 0.5574 1
V V4 1 0.4950 0.2379 0.7878 1
V V5 1 0.4998 0.7510 0.2125 1
V V6 1 0.5003 0.2534 0.4512 1
V V7 1 0.9765 0.2817 0.2887 1
O O8 1 0.2360 0.9303 0.7781 1
O O9 1 0.2458 0.8658 0.6263 1
O O10 1 0.2549 0.8648 0.1264 1
O O11 1 0.7594 0.5478 0.2819 1
F F12 1 0.2209 0.9281 0.9667 1
F F13 1 0.2227 0.4272 0.0367 1
F F14 1 0.2403 0.3928 0.3703 1
F F15 1 0.2454 0.9508 0.2830 1
F F16 1 0.2518 0.4328 0.7146 1
F F17 1 0.2520 0.4247 0.2146 1
F F18 1 0.2570 0.3951 0.8724 1
F F19 1 0.2815 0.4283 0.5358 1
F F20 1 0.2825 0.9277 0.4671 1
F F21 1 0.7084 0.5784 0.4715 1
F F22 1 0.7179 0.0678 0.5358 1
F F23 1 0.7417 0.1127 0.8705 1
F F24 1 0.7455 0.6147 0.1262 1
F F25 1 0.7520 0.0602 0.7119 1
F F26 1 0.7522 0.5608 0.7816 1
F F27 1 0.7585 0.1098 0.3713 1
F F28 1 0.7595 0.0663 0.2136 1
F F29 1 0.7599 0.6220 0.6294 1
F F30 1 0.7859 0.0678 0.0358 1
F F31 1 0.7951 0.5805 0.9697 1
] | 1.539 | 0.056 | 0.399 | 0.0594 |
MP | CrCuSnSe4 | data_[Cr4Cu4Sn4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5928]
_cell_length_b [7.7314]
_cell_length_c [10.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CrCuSnSe4]
_chemical_formula_sum '[Cr4 Cu4 Sn4 Se16]'
_cell_volume [632.3272]
_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
[
Cr Cr0 4 0.2500 0.2500 0.2500 1
Cu Cu1 4 0.0000 0.2500 0.6300 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Se Se3 8 0.0000 0.0237 0.2521 1
Se Se4 8 0.2463 0.2500 0.4860 1
] | 0.021 | 0.001 | 0.019 | 0.0024 |
MP | Li4Ti4Mn4NiO18 | data_[Li8Ti8Mn8Ni2O36]
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
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.1261]
_cell_length_b [25.3017]
_cell_length_c [2.9369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti4Mn4NiO18]
_chemical_formula_sum '[Li8 Ti8 Mn8 Ni2 O36]'
_cell_volume [678.1541]
_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 0.2028 0.4992 0.5000 1
Li Li1 4 0.2068 0.3026 0.5000 1
Ti Ti2 4 0.0095 0.3957 0.5000 1
Ti Ti3 4 0.1415 0.6952 0.0000 1
Mn Mn4 4 0.0199 0.1844 0.5000 1
Mn Mn5 4 0.1376 0.9139 0.0000 1
Ni Ni6 2 0.0000 0.0000 0.5000 1
O O7 4 0.0017 0.9170 0.5000 1
O O8 4 0.0324 0.5599 0.0000 1
O O9 4 0.0560 0.3372 0.0000 1
O O10 4 0.1113 0.7433 0.5000 1
O O11 4 0.1118 0.8370 0.0000 1
O O12 4 0.1440 0.2089 0.0000 1
O O13 4 0.1573 0.9883 0.0000 1
O O14 4 0.1747 0.6427 0.5000 1
O O15 4 0.2203 0.4102 0.5000 1
] | 0.973 | 0.071 | 0.3099 | 0.0714 |
MP | NiH44C12(N5O8)2 | data_[Ni1H44C12N10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1686]
_cell_length_b [9.4478]
_cell_length_c [9.7814]
_cell_angle_alpha [87.6802]
_cell_angle_beta [75.6645]
_cell_angle_gamma [61.2681]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH44C12(N5O8)2]
_chemical_formula_sum '[Ni1 H44 C12 N10 O16]'
_cell_volume [716.7533]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1
H H1 2 0.0071 0.7724 0.9244 1
H H2 2 0.0104 0.5548 0.1436 1
H H3 2 0.0452 0.3151 0.4945 1
H H4 2 0.0654 0.9533 0.6496 1
H H5 2 0.0886 0.1820 0.2003 1
H H6 2 0.1023 0.5496 0.3509 1
H H7 2 0.1304 0.8692 0.1448 1
H H8 2 0.1426 0.0339 0.4946 1
H H9 2 0.1581 0.9480 0.8579 1
H H10 2 0.1870 0.6280 0.6908 1
H H11 2 0.2039 0.6547 0.1433 1
H H12 2 0.2083 0.3083 0.8594 1
H H13 2 0.2311 0.4591 0.6157 1
H H14 2 0.2716 0.7214 0.3731 1
H H15 2 0.3053 0.0219 0.8602 1
H H16 2 0.3344 0.1316 0.4969 1
H H17 2 0.3374 0.1683 0.2005 1
H H18 2 0.3654 0.9909 0.1878 1
H H19 2 0.4070 0.1268 0.6529 1
H H20 2 0.4132 0.7958 0.6293 1
H H21 2 0.4609 0.6515 0.2686 1
H H22 2 0.4679 0.3431 0.2861 1
C C23 2 0.0070 0.3292 0.6107 1
C C24 2 0.0948 0.7760 0.1819 1
C C25 2 0.1001 0.3239 0.8196 1
C C26 2 0.1021 0.0452 0.6108 1
C C27 2 0.1963 0.0393 0.8205 1
C C28 2 0.2984 0.1434 0.6132 1
N N29 2 0.0474 0.7920 0.3389 1
N N30 2 0.0493 0.2019 0.8748 1
N N31 2 0.1536 0.3087 0.6630 1
N N32 2 0.2509 0.0177 0.6638 1
N N33 2 0.4337 0.3188 0.0041 1
O O34 2 0.0265 0.7695 0.8193 1
O O35 2 0.2563 0.5513 0.6030 1
O O36 2 0.2919 0.0966 0.2443 1
O O37 2 0.3612 0.3581 0.1369 1
O O38 2 0.3945 0.6844 0.3694 1
O O39 2 0.4016 0.4279 0.9185 1
O O40 2 0.4662 0.8290 0.0394 1
O O41 2 0.4977 0.6778 0.6241 1
] | 3.17 | 0.293 | 0.5614 | 0.2053 |
MP | OsXe2O3F14 | data_[Os4Xe8O12F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0195]
_cell_length_b [15.8663]
_cell_length_c [8.4350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [OsXe2O3F14]
_chemical_formula_sum '[Os4 Xe8 O12 F56]'
_cell_volume [1340.9235]
_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
[
Os Os0 4 0.1996 0.2500 0.9020 1
Xe Xe1 8 0.2436 0.1118 0.5130 1
O O2 8 0.1047 0.1659 0.9609 1
O O3 4 0.1713 0.7500 0.5357 1
F F4 8 0.0949 0.1578 0.3812 1
F F5 8 0.1065 0.0728 0.6698 1
F F6 8 0.1188 0.5332 0.0993 1
F F7 8 0.1435 0.6109 0.8177 1
F F8 8 0.1814 0.0056 0.4146 1
F F9 8 0.1827 0.6679 0.2682 1
F F10 4 0.1160 0.2500 0.6871 1
F F11 4 0.1781 0.7500 0.9749 1
] | 2.253 | 0.095 | 0.4818 | 0.0893 |
MP | Na14Al4O13 | data_[Na28Al8O26]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0105]
_cell_length_b [27.3685]
_cell_length_c [6.0175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na14Al4O13]
_chemical_formula_sum '[Na28 Al8 O26]'
_cell_volume [860.6009]
_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 0.2119 0.2244 0.4393 1
Na Na1 4 0.2129 0.7185 0.9512 1
Na Na2 4 0.2197 0.1125 0.4650 1
Na Na3 4 0.2342 0.0003 0.4669 1
Na Na4 4 0.2506 0.6112 0.9667 1
Na Na5 4 0.3500 0.0539 0.9978 1
Na Na6 4 0.3694 0.6602 0.5072 1
Al Al7 4 0.1548 0.1652 1.0000 1
Al Al8 4 0.1641 0.5550 0.5001 1
O O9 4 0.0295 0.1047 0.9997 1
O O10 4 0.0643 0.7100 0.5080 1
O O11 4 0.1796 0.1703 0.7185 1
O O12 4 0.1827 0.5569 0.2169 1
O O13 4 0.4534 0.1708 0.2863 1
O O14 4 0.4631 0.5571 0.7840 1
O O15 2 0.0000 0.0000 0.0000 1
] | 2.593 | 0.0 | 0.514 | 0.0 |
MP | Er3S3OF | data_[Er6S6O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [I-4m2]
_cell_length_a [3.7636]
_cell_length_b [3.7636]
_cell_length_c [20.9828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Er3S3OF]
_chemical_formula_sum '[Er6 S6 O2 F2]'
_cell_volume [297.2146]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.3136 1
Er Er1 2 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.0000 0.1286 1
S S3 2 0.0000 0.0000 0.5000 1
O O4 2 0.0000 0.5000 0.7500 1
F F5 2 0.0000 0.5000 0.2500 1
] | 0.472 | 0.053 | 0.1974 | 0.0569 |
MP | CeBi2SeO4 | data_[Ce1Bi2Se1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9003]
_cell_length_b [3.9003]
_cell_length_c [8.9577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CeBi2SeO4]
_chemical_formula_sum '[Ce1 Bi2 Se1 O4]'
_cell_volume [136.2645]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2946 1
Se Se2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1527 1
] | 0.424 | 0.019 | 0.1837 | 0.0254 |
MP | Sn2(SO4)3 | data_[Sn16S24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7212]
_cell_length_b [26.2194]
_cell_length_c [8.8488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sn2(SO4)3]
_chemical_formula_sum '[Sn16 S24 O96]'
_cell_volume [2023.4141]
_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
[
Sn Sn0 8 0.1198 0.5641 0.9721 1
Sn Sn1 8 0.2129 0.6803 0.4956 1
S S2 8 0.0749 0.7052 0.8543 1
S S3 8 0.0827 0.1286 0.1965 1
S S4 8 0.2250 0.5594 0.6044 1
O O5 8 0.0064 0.1630 0.0792 1
O O6 8 0.0310 0.6032 0.2115 1
O O7 8 0.0630 0.5618 0.5761 1
O O8 8 0.0762 0.7063 0.6838 1
O O9 8 0.0869 0.2172 0.5977 1
O O10 8 0.1324 0.6576 0.9140 1
O O11 8 0.1774 0.1670 0.2873 1
O O12 8 0.1789 0.7474 0.9066 1
O O13 8 0.1818 0.0927 0.1176 1
O O14 8 0.1856 0.0277 0.4966 1
O O15 8 0.2024 0.1154 0.5870 1
O O16 8 0.2298 0.0452 0.7602 1
] | 1.407 | 0.043 | 0.3806 | 0.0483 |
MP | Na5Bi(P2O7)2 | data_[Na10Bi2P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [7.3915]
_cell_length_b [9.4205]
_cell_length_c [9.9480]
_cell_angle_alpha [81.1378]
_cell_angle_beta [77.7569]
_cell_angle_gamma [70.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5Bi(P2O7)2]
_chemical_formula_sum '[Na10 Bi2 P8 O28]'
_cell_volume [635.3248]
_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 0.0628 0.4867 0.1587 1
Na Na1 2 0.2456 0.7349 0.8796 1
Na Na2 2 0.2771 0.2641 0.5965 1
Na Na3 2 0.3452 0.1516 0.2687 1
Na Na4 2 0.4322 0.4759 0.3389 1
Bi Bi5 2 0.1296 0.8740 0.2311 1
P P6 2 0.0979 0.6528 0.5453 1
P P7 2 0.1798 0.1358 0.9679 1
P P8 2 0.2810 0.8898 0.5488 1
P P9 2 0.4115 0.3399 0.9470 1
O O10 2 0.0364 0.2370 0.8697 1
O O11 2 0.1016 0.3530 0.3813 1
O O12 2 0.1029 0.1744 0.1180 1
O O13 2 0.1101 0.6773 0.3847 1
O O14 2 0.1117 0.8083 0.5915 1
O O15 2 0.1873 0.0377 0.6196 1
O O16 2 0.2308 0.9682 0.9524 1
O O17 2 0.2438 0.4760 0.9071 1
O O18 2 0.2722 0.5211 0.5814 1
O O19 2 0.3218 0.9148 0.3891 1
O O20 2 0.3764 0.1841 0.9137 1
O O21 2 0.3922 0.6689 0.1515 1
O O22 2 0.4254 0.3272 0.0990 1
O O23 2 0.4606 0.7856 0.6057 1
] | 4.284 | 0.003 | 0.6347 | 0.0058 |
MP | Pr2Hf3(MoO4)9 | data_[Pr12Hf18Mo54O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.9576]
_cell_length_b [9.9576]
_cell_length_c [59.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Pr2Hf3(MoO4)9]
_chemical_formula_sum '[Pr12 Hf18 Mo54 O216]'
_cell_volume [5143.1096]
_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
[
Pr Pr0 12 0.0000 0.0000 0.1961 1
Hf Hf1 12 0.0000 0.0000 0.0960 1
Hf Hf2 6 0.0000 0.0000 0.0000 1
Mo Mo3 36 0.0366 0.4306 0.3083 1
Mo Mo4 18 0.0000 0.2829 0.7500 1
O O5 36 0.0056 0.1769 0.8351 1
O O6 36 0.0278 0.7662 0.6967 1
O O7 36 0.0290 0.1935 0.7734 1
O O8 36 0.0380 0.1947 0.4215 1
O O9 36 0.0689 0.1903 0.6174 1
O O10 36 0.0819 0.2007 0.0191 1
] | 3.704 | 0.0 | 0.5989 | 0.0 |
MP | Rb3TaF12 | data_[Rb6Ta2F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3720]
_cell_length_b [14.8522]
_cell_length_c [7.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3TaF12]
_chemical_formula_sum '[Rb6 Ta2 F24]'
_cell_volume [845.4135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2500 0.2500 0.0000 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0999 0.0838 0.1815 1
F F4 8 0.2207 0.0775 0.9141 1
F F5 8 0.2431 0.3615 0.3135 1
] | 0.93 | 0.274 | 0.3019 | 0.1958 |
MP | MgAsO8 | data_[Mg8As8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9653]
_cell_length_b [10.5528]
_cell_length_c [16.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgAsO8]
_chemical_formula_sum '[Mg8 As8 O64]'
_cell_volume [1243.1132]
_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
[
Mg Mg0 8 0.1377 0.0070 0.3584 1
As As1 8 0.0247 0.6985 0.4128 1
O O2 8 0.0022 0.2358 0.8212 1
O O3 8 0.0415 0.6612 0.8633 1
O O4 8 0.0551 0.6424 0.1830 1
O O5 8 0.0763 0.0175 0.4840 1
O O6 8 0.1140 0.5820 0.3527 1
O O7 8 0.1189 0.6567 0.7034 1
O O8 8 0.1455 0.6893 0.5030 1
O O9 8 0.2125 0.1533 0.0676 1
] | 0.332 | 0.687 | 0.1554 | 0.3625 |
MP | Ca16Mn14Al2O47 | data_[Ca32Mn28Al4O94]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.6710]
_cell_length_b [10.8164]
_cell_length_c [15.0810]
_cell_angle_alpha [90.0058]
_cell_angle_beta [90.0051]
_cell_angle_gamma [90.3937]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca16Mn14Al2O47]
_chemical_formula_sum '[Ca32 Mn28 Al4 O94]'
_cell_volume [1740.6358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0032 0.4781 0.6250 1
Ca Ca1 1 0.0037 0.9765 0.6251 1
Ca Ca2 1 0.0040 0.4750 0.1254 1
Ca Ca3 1 0.0075 0.9794 0.1204 1
Ca Ca4 1 0.2452 0.2270 0.1249 1
Ca Ca5 1 0.2454 0.2272 0.6252 1
Ca Ca6 1 0.2456 0.7275 0.6252 1
Ca Ca7 1 0.2495 0.7291 0.1259 1
Ca Ca8 1 0.2521 0.7710 0.8759 1
Ca Ca9 1 0.2528 0.7725 0.3752 1
Ca Ca10 1 0.2543 0.2728 0.3746 1
Ca Ca11 1 0.2550 0.2732 0.8754 1
Ca Ca12 1 0.4933 0.5205 0.8708 1
Ca Ca13 1 0.4955 0.5235 0.3745 1
Ca Ca14 1 0.4962 0.0254 0.8750 1
Ca Ca15 1 0.4967 0.0214 0.3754 1
Ca Ca16 1 0.5027 0.9777 0.1253 1
Ca Ca17 1 0.5029 0.4746 0.1284 1
Ca Ca18 1 0.5046 0.4769 0.6245 1
Ca Ca19 1 0.5051 0.9760 0.6252 1
Ca Ca20 1 0.7442 0.2293 0.1219 1
Ca Ca21 1 0.7453 0.2267 0.6249 1
Ca Ca22 1 0.7459 0.7269 0.6253 1
Ca Ca23 1 0.7490 0.7657 0.3784 1
Ca Ca24 1 0.7506 0.7350 0.1283 1
Ca Ca25 1 0.7540 0.7718 0.8757 1
Ca Ca26 1 0.7544 0.2702 0.8737 1
Ca Ca27 1 0.7560 0.2737 0.3731 1
Ca Ca28 1 0.9944 0.5224 0.3762 1
Ca Ca29 1 0.9947 0.0229 0.8747 1
Ca Ca30 1 0.9977 0.5239 0.8743 1
Ca Ca31 1 0.9979 0.0257 0.3782 1
Mn Mn32 1 0.0002 0.2505 0.5004 1
Mn Mn33 1 0.0003 0.7507 0.4981 1
Mn Mn34 1 0.0025 0.2491 0.9992 1
Mn Mn35 1 0.2479 0.9985 0.2495 1
Mn Mn36 1 0.2490 0.0027 0.9987 1
Mn Mn37 1 0.2495 0.5000 0.7496 1
Mn Mn38 1 0.2500 0.4998 0.4995 1
Mn Mn39 1 0.2501 0.9999 0.7503 1
Mn Mn40 1 0.2507 0.9999 0.5001 1
Mn Mn41 1 0.2510 0.4974 0.2493 1
Mn Mn42 1 0.2519 0.5017 0.0002 1
Mn Mn43 1 0.4973 0.2506 0.2498 1
Mn Mn44 1 0.4993 0.7496 0.5004 1
Mn Mn45 1 0.4999 0.2496 0.7496 1
Mn Mn46 1 0.5003 0.2496 0.4994 1
Mn Mn47 1 0.5009 0.7493 0.7525 1
Mn Mn48 1 0.5013 0.2523 0.0002 1
Mn Mn49 1 0.5023 0.7506 0.2481 1
Mn Mn50 1 0.7490 0.5005 0.7529 1
Mn Mn51 1 0.7499 0.4993 0.5005 1
Mn Mn52 1 0.7501 0.9994 0.7505 1
Mn Mn53 1 0.7502 0.9962 0.0029 1
Mn Mn54 1 0.7505 0.5035 0.2484 1
Mn Mn55 1 0.7507 0.9996 0.4983 1
Mn Mn56 1 0.9966 0.7495 0.0023 1
Mn Mn57 1 0.9983 0.2477 0.2496 1
Mn Mn58 1 0.9997 0.7502 0.7501 1
Mn Mn59 1 1.0000 0.2502 0.7501 1
Al Al60 1 0.0144 0.7304 0.2465 1
Al Al61 1 0.4867 0.7698 0.9962 1
Al Al62 1 0.7304 0.0149 0.2490 1
Al Al63 1 0.7700 0.4861 0.9988 1
O O64 1 0.0293 0.7518 0.3704 1
O O65 1 0.0375 0.7400 0.8760 1
O O66 1 0.0392 0.2411 0.3753 1
O O67 1 0.0414 0.2384 0.8745 1
O O68 1 0.1015 0.1024 0.2297 1
O O69 1 0.1022 0.1033 0.5193 1
O O70 1 0.1028 0.6047 0.5180 1
O O71 1 0.1029 0.6041 0.7298 1
O O72 1 0.1030 0.1041 0.7292 1
O O73 1 0.1037 0.6050 0.0213 1
O O74 1 0.1042 0.1050 0.0193 1
O O75 1 0.1093 0.5983 0.2297 1
O O76 1 0.1349 0.8585 0.2314 1
O O77 1 0.1462 0.8540 0.0205 1
O O78 1 0.1464 0.3542 0.7293 1
O O79 1 0.1469 0.3539 0.5210 1
O O80 1 0.1470 0.8536 0.7298 1
O O81 1 0.1474 0.8539 0.5202 1
O O82 1 0.1474 0.3509 0.2295 1
O O83 1 0.1493 0.3544 0.0209 1
O O84 1 0.2085 0.9901 0.8744 1
O O85 1 0.2101 0.4898 0.3748 1
O O86 1 0.2111 0.9899 0.3753 1
O O87 1 0.2113 0.4907 0.8750 1
O O88 1 0.2885 0.0093 0.1249 1
O O89 1 0.2894 0.5105 0.6247 1
O O90 1 0.2900 0.0102 0.6251 1
O O91 1 0.2911 0.5096 0.1248 1
O O92 1 0.3508 0.1460 0.2711 1
O O93 1 0.3524 0.6462 0.4794 1
O O94 1 0.3530 0.1457 0.7708 1
O O95 1 0.3530 0.6456 0.7712 1
O O96 1 0.3531 0.1489 0.9795 1
O O97 1 0.3531 0.1461 0.4792 1
O O98 1 0.3534 0.6468 0.2694 1
O O99 1 0.3657 0.6418 0.9816 1
O O100 1 0.3908 0.9016 0.9799 1
O O101 1 0.3954 0.3946 0.7690 1
O O102 1 0.3960 0.8948 0.2676 1
O O103 1 0.3969 0.8958 0.4796 1
O O104 1 0.3970 0.3960 0.4796 1
O O105 1 0.3973 0.8955 0.7716 1
O O106 1 0.3981 0.3970 0.2697 1
O O107 1 0.3985 0.3976 0.9793 1
O O108 1 0.4587 0.2612 0.1249 1
O O109 1 0.4607 0.2592 0.6248 1
O O110 1 0.4608 0.7592 0.6260 1
O O111 1 0.4722 0.7493 0.1203 1
O O112 1 0.5374 0.7402 0.3746 1
O O113 1 0.5380 0.7381 0.8796 1
O O114 1 0.5399 0.2399 0.3750 1
O O115 1 0.5403 0.2406 0.8753 1
O O116 1 0.5973 0.1095 0.2296 1
O O117 1 0.6028 0.6037 0.7308 1
O O118 1 0.6032 0.1027 0.5181 1
O O119 1 0.6032 0.1042 0.7297 1
O O120 1 0.6033 0.6044 0.5201 1
O O121 1 0.6039 0.6051 0.2294 1
O O122 1 0.6048 0.1054 0.0221 1
O O123 1 0.6415 0.3675 0.0205 1
O O124 1 0.6429 0.8496 0.0190 1
O O125 1 0.6463 0.3542 0.7306 1
O O126 1 0.6468 0.8536 0.5198 1
O O127 1 0.6471 0.3537 0.5205 1
O O128 1 0.6472 0.8535 0.7302 1
O O129 1 0.6477 0.3543 0.2294 1
O O130 1 0.6502 0.8588 0.2331 1
O O131 1 0.7105 0.9898 0.8760 1
O O132 1 0.7113 0.4919 0.3744 1
O O133 1 0.7118 0.4941 0.8803 1
O O134 1 0.7231 0.9849 0.3707 1
O O135 1 0.7776 0.5156 0.1208 1
O O136 1 0.7882 0.0041 0.1304 1
O O137 1 0.7886 0.5094 0.6261 1
O O138 1 0.7890 0.0097 0.6243 1
O O139 1 0.8487 0.6425 0.9833 1
O O140 1 0.8527 0.6464 0.7708 1
O O141 1 0.8530 0.1447 0.9808 1
O O142 1 0.8531 0.1460 0.7705 1
O O143 1 0.8531 0.1467 0.4791 1
O O144 1 0.8538 0.6450 0.4802 1
O O145 1 0.8575 0.6510 0.2682 1
O O146 1 0.8585 0.1327 0.2703 1
O O147 1 0.8960 0.3960 0.2686 1
O O148 1 0.8961 0.3958 0.7717 1
O O149 1 0.8962 0.8950 0.9809 1
O O150 1 0.8967 0.3957 0.4796 1
O O151 1 0.8971 0.8962 0.4792 1
O O152 1 0.8971 0.8962 0.7703 1
O O153 1 0.9026 0.3904 0.9798 1
O O154 1 0.9597 0.2594 0.1251 1
O O155 1 0.9601 0.2601 0.6253 1
O O156 1 0.9610 0.7596 0.6243 1
O O157 1 0.9633 0.7625 0.1299 1
] | 0.28 | 0.058 | 0.1379 | 0.061 |
MP | Sm4Mo4O11 | data_[Sm16Mo16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.0942]
_cell_length_b [16.4718]
_cell_length_c [6.0785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sm4Mo4O11]
_chemical_formula_sum '[Sm16 Mo16 O44]'
_cell_volume [1110.7848]
_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
[
Sm Sm0 4 0.0792 0.5985 0.5000 1
Sm Sm1 4 0.0985 0.7367 0.0000 1
Sm Sm2 4 0.1139 0.4220 0.0000 1
Sm Sm3 4 0.1808 0.2749 0.5000 1
Mo Mo4 8 0.1414 0.0900 0.2474 1
Mo Mo5 4 0.0918 0.9341 0.0000 1
Mo Mo6 4 0.1056 0.9226 0.5000 1
O O7 8 0.0379 0.3273 0.2499 1
O O8 8 0.1916 0.8604 0.2360 1
O O9 8 0.2230 0.6764 0.2627 1
O O10 4 0.0000 0.5000 0.2465 1
O O11 4 0.0452 0.1557 0.0000 1
O O12 4 0.0504 0.1548 0.5000 1
O O13 4 0.2295 0.0223 0.5000 1
O O14 4 0.2339 0.0218 0.0000 1
] | 0.306 | 0.215 | 0.1468 | 0.1645 |
MP | NaLi2La3Ti6O18 | data_[Na2Li4La6Ti12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6137]
_cell_length_b [16.5425]
_cell_length_c [5.5583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLi2La3Ti6O18]
_chemical_formula_sum '[Na2 Li4 La6 Ti12 O36]'
_cell_volume [721.6775]
_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 0.2502 0.0000 1
Li Li1 4 0.0004 0.8334 0.2471 1
La La2 2 0.0000 0.0799 0.5000 1
La La3 2 0.0000 0.4172 0.5000 1
La La4 2 0.0000 0.5868 0.0000 1
Ti Ti5 4 0.2455 0.2509 0.7429 1
Ti Ti6 4 0.2475 0.4134 0.2436 1
Ti Ti7 4 0.2476 0.0868 0.2492 1
O O8 4 0.2226 0.4973 0.9663 1
O O9 4 0.2271 0.5076 0.4527 1
O O10 4 0.2312 0.1663 0.4820 1
O O11 4 0.2330 0.1561 0.9520 1
O O12 4 0.2463 0.8304 0.9873 1
O O13 4 0.2474 0.8404 0.4767 1
O O14 2 0.0000 0.0760 0.0000 1
O O15 2 0.0000 0.2602 0.5000 1
O O16 2 0.0000 0.4099 0.0000 1
O O17 2 0.0000 0.5871 0.5000 1
O O18 2 0.0000 0.7444 0.0000 1
O O19 2 0.0000 0.9226 0.5000 1
] | 1.955 | 0.049 | 0.4501 | 0.0535 |
MP | Ba2Mn2Si2O9 | data_[Ba16Mn16Si16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7229]
_cell_length_b [10.9277]
_cell_length_c [18.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba2Mn2Si2O9]
_chemical_formula_sum '[Ba16 Mn16 Si16 O72]'
_cell_volume [1773.7780]
_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
[
Ba Ba0 8 0.2376 0.5053 0.5059 1
Ba Ba1 8 0.2442 0.2081 0.7409 1
Mn Mn2 8 0.0319 0.5379 0.1551 1
Mn Mn3 8 0.0396 0.2354 0.9177 1
Si Si4 8 0.0465 0.7374 0.9090 1
Si Si5 8 0.0472 0.0317 0.1708 1
O O6 8 0.0025 0.5315 0.7482 1
O O7 8 0.0082 0.5631 0.6052 1
O O8 8 0.0086 0.0966 0.4401 1
O O9 8 0.0127 0.1863 0.0201 1
O O10 8 0.0170 0.2043 0.3212 1
O O11 8 0.0548 0.6600 0.3406 1
O O12 8 0.0754 0.1303 0.6165 1
O O13 8 0.2208 0.6869 0.9156 1
O O14 8 0.2276 0.0697 0.1673 1
] | 1.993 | 0.0 | 0.4544 | 0.0 |
MP | Fe4Co(BiO3)5 | data_[Fe8Co2Bi10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6043]
_cell_length_b [9.8555]
_cell_length_c [12.5279]
_cell_angle_alpha [98.1698]
_cell_angle_beta [102.7480]
_cell_angle_gamma [106.2367]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe4Co(BiO3)5]
_chemical_formula_sum '[Fe8 Co2 Bi10 O30]'
_cell_volume [632.4442]
_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 0.0636 0.4891 0.6426 1
Fe Fe1 1 0.1651 0.3886 0.9454 1
Fe Fe2 1 0.2710 0.2904 0.2448 1
Fe Fe3 1 0.3674 0.1892 0.5437 1
Fe Fe4 1 0.4660 0.0879 0.8453 1
Fe Fe5 1 0.6628 0.8862 0.4425 1
Fe Fe6 1 0.7633 0.7876 0.7440 1
Fe Fe7 1 0.8662 0.6885 0.0464 1
Co Co8 1 0.5681 0.9958 0.1449 1
Co Co9 1 0.9715 0.5993 0.3427 1
Bi Bi10 1 0.0015 0.0006 0.0041 1
Bi Bi11 1 0.0949 0.9001 0.2969 1
Bi Bi12 1 0.1973 0.7976 0.5961 1
Bi Bi13 1 0.2991 0.7018 0.9030 1
Bi Bi14 1 0.4013 0.6010 0.2032 1
Bi Bi15 1 0.4996 0.5025 0.4968 1
Bi Bi16 1 0.5994 0.4000 0.7994 1
Bi Bi17 1 0.7087 0.3029 0.1040 1
Bi Bi18 1 0.8013 0.1996 0.3994 1
Bi Bi19 1 0.9007 0.0992 0.7000 1
O O20 1 0.0549 0.4676 0.7982 1
O O21 1 0.0805 0.4510 0.2609 1
O O22 1 0.0980 0.5763 0.0193 1
O O23 1 0.1059 0.5675 0.4928 1
O O24 1 0.1275 0.9456 0.7578 1
O O25 1 0.1878 0.8744 0.1177 1
O O26 1 0.2605 0.2664 0.3974 1
O O27 1 0.2770 0.2456 0.8577 1
O O28 1 0.2964 0.3764 0.6164 1
O O29 1 0.3083 0.3658 0.1004 1
O O30 1 0.3173 0.7410 0.3588 1
O O31 1 0.3922 0.6764 0.7158 1
O O32 1 0.4614 0.0646 0.0009 1
O O33 1 0.4781 0.0443 0.4549 1
O O34 1 0.4980 0.1701 0.2174 1
O O35 1 0.5097 0.1669 0.6983 1
O O36 1 0.5260 0.5466 0.9586 1
O O37 1 0.6096 0.4774 0.3184 1
O O38 1 0.6560 0.8657 0.5968 1
O O39 1 0.6737 0.8473 0.0620 1
O O40 1 0.6991 0.9772 0.8177 1
O O41 1 0.7041 0.9624 0.2942 1
O O42 1 0.7266 0.3448 0.5555 1
O O43 1 0.7945 0.2776 0.9199 1
O O44 1 0.8611 0.6616 0.2013 1
O O45 1 0.8740 0.6455 0.6549 1
O O46 1 0.8907 0.7682 0.4144 1
O O47 1 0.9026 0.7647 0.8987 1
O O48 1 0.9346 0.1493 0.1585 1
O O49 1 0.9969 0.0721 0.5152 1
] | 1.489 | 0.045 | 0.3921 | 0.0501 |
MP | Na2Te4MoO12 | data_[Na8Te16Mo4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5316]
_cell_length_b [5.9499]
_cell_length_c [11.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Te4MoO12]
_chemical_formula_sum '[Na8 Te16 Mo4 O48]'
_cell_volume [1154.6741]
_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
[
Na Na0 8 0.2102 0.2270 0.7639 1
Te Te1 8 0.0947 0.2251 0.0964 1
Te Te2 8 0.1566 0.3273 0.4334 1
Mo Mo3 4 0.0000 0.3380 0.7500 1
O O4 8 0.0107 0.3769 0.1341 1
O O5 8 0.0234 0.1514 0.6437 1
O O6 8 0.1111 0.3976 0.8380 1
O O7 8 0.1591 0.1545 0.2530 1
O O8 8 0.1624 0.4888 0.0893 1
O O9 8 0.2410 0.0751 0.5709 1
] | 2.459 | 0.0 | 0.5018 | 0.0 |
MP | CsU2H3(C2O7)2 | data_[Cs2U4H6C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5719]
_cell_length_b [13.7099]
_cell_length_c [9.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsU2H3(C2O7)2]
_chemical_formula_sum '[Cs2 U4 H6 C8 O28]'
_cell_volume [732.6545]
_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
[
Cs Cs0 2 0.4595 0.7500 0.3606 1
U U1 4 0.2185 0.0887 0.2386 1
H H2 4 0.1408 0.1952 0.8670 1
H H3 2 0.0626 0.7500 0.8633 1
C C4 4 0.0371 0.5516 0.4799 1
C C5 4 0.4841 0.0486 0.9604 1
O O6 4 0.0394 0.1214 0.4524 1
O O7 4 0.0677 0.5535 0.8579 1
O O8 4 0.1668 0.5568 0.3822 1
O O9 4 0.3736 0.1161 0.0163 1
O O10 4 0.4295 0.5539 0.1537 1
O O11 4 0.4989 0.6271 0.6641 1
O O12 2 0.0557 0.2500 0.8182 1
O O13 2 0.0937 0.2500 0.1952 1
] | 2.108 | 0.044 | 0.4668 | 0.0492 |
MP | LiNiPO4 | data_[Li32Ni32P32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.2287]
_cell_length_b [9.8942]
_cell_length_c [16.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li32 Ni32 P32 O128]'
_cell_volume [2768.0034]
_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
[
Li Li0 4 0.0540 0.4471 0.8812 1
Li Li1 4 0.0842 0.0838 0.3760 1
Li Li2 4 0.1405 0.0770 0.1240 1
Li Li3 4 0.1703 0.4496 0.6269 1
Li Li4 4 0.3029 0.1932 0.8773 1
Li Li5 4 0.3356 0.3286 0.3779 1
Li Li6 4 0.3929 0.1663 0.6262 1
Li Li7 4 0.4254 0.3082 0.1275 1
Ni Ni8 4 0.0226 0.3241 0.5076 1
Ni Ni9 4 0.0798 0.1749 0.7481 1
Ni Ni10 4 0.1248 0.3102 0.2571 1
Ni Ni11 4 0.2465 0.0513 0.5055 1
Ni Ni12 4 0.2738 0.4187 0.0017 1
Ni Ni13 4 0.3339 0.4217 0.7461 1
Ni Ni14 4 0.3549 0.0554 0.2469 1
Ni Ni15 4 0.4943 0.3018 0.5035 1
P P16 4 0.0195 0.4420 0.6941 1
P P17 4 0.1464 0.1904 0.9395 1
P P18 4 0.1756 0.3344 0.4423 1
P P19 4 0.2394 0.1625 0.6922 1
P P20 4 0.2704 0.3101 0.1874 1
P P21 4 0.3978 0.0559 0.4396 1
P P22 4 0.4238 0.4141 0.9369 1
P P23 4 0.4935 0.4061 0.6917 1
O O24 4 0.0065 0.3362 0.6222 1
O O25 4 0.0071 0.1500 0.4459 1
O O26 4 0.0263 0.1191 0.1115 1
O O27 4 0.0438 0.3576 0.7742 1
O O28 4 0.0528 0.1563 0.2640 1
O O29 4 0.0795 0.2865 0.9559 1
O O30 4 0.0859 0.4598 0.1797 1
O O31 4 0.1201 0.1053 0.8605 1
O O32 4 0.1217 0.3939 0.3649 1
O O33 4 0.1366 0.3693 0.5177 1
O O34 4 0.1546 0.1037 0.6792 1
O O35 4 0.1664 0.0894 0.0130 1
O O36 4 0.1822 0.1794 0.4299 1
O O37 4 0.1987 0.2187 0.1939 1
O O38 4 0.2198 0.2761 0.9305 1
O O39 4 0.2361 0.3185 0.7010 1
O O40 4 0.2524 0.4113 0.1142 1
O O41 4 0.2601 0.3952 0.4547 1
O O42 4 0.2783 0.1191 0.6179 1
O O43 4 0.2876 0.3985 0.2672 1
O O44 4 0.2928 0.1041 0.7704 1
O O45 4 0.3287 0.0367 0.9540 1
O O46 4 0.3422 0.2220 0.1775 1
O O47 4 0.3658 0.3595 0.8612 1
O O48 4 0.3757 0.1386 0.3585 1
O O49 4 0.3880 0.3746 0.0145 1
O O50 4 0.4100 0.3421 0.6826 1
O O51 4 0.4146 0.1601 0.5119 1
O O52 4 0.4308 0.4304 0.4285 1
O O53 4 0.4433 0.0216 0.6994 1
O O54 4 0.4711 0.0320 0.9346 1
O O55 4 0.4857 0.4397 0.2073 1
] | 3.41 | 0.068 | 0.5789 | 0.069 |
MP | Ba4Zr3TiO12 | data_[Ba4Zr3Ti1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2157]
_cell_length_b [4.2157]
_cell_length_c [16.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba4Zr3TiO12]
_chemical_formula_sum '[Ba4 Zr3 Ti1 O12]'
_cell_volume [298.2346]
_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 0.0000 0.0000 0.1162 1
Ba Ba1 2 0.0000 0.0000 0.3729 1
Zr Zr2 2 0.5000 0.5000 0.2464 1
Zr Zr3 1 0.5000 0.5000 0.5000 1
Ti Ti4 1 0.5000 0.5000 0.0000 1
O O5 4 0.0000 0.5000 0.2470 1
O O6 2 0.0000 0.5000 0.0000 1
O O7 2 0.0000 0.5000 0.5000 1
O O8 2 0.5000 0.5000 0.1163 1
O O9 2 0.5000 0.5000 0.3729 1
] | 1.708 | 0.015 | 0.4209 | 0.021 |
MP | Sn(ClO)2 | data_[Sn4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [9.5118]
_cell_length_b [7.2096]
_cell_length_c [9.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn(ClO)2]
_chemical_formula_sum '[Sn4 Cl8 O8]'
_cell_volume [576.0304]
_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
[
Sn Sn0 4 0.3953 0.7166 0.5647 1
Cl Cl1 4 0.3312 0.5068 0.7474 1
Cl Cl2 4 0.3327 0.0401 0.8296 1
O O3 4 0.0431 0.1039 0.4202 1
O O4 4 0.0478 0.5654 0.9063 1
] | 1.029 | 0.798 | 0.3201 | 0.3974 |
MP | Sb4Au(Xe2F11)2 | data_[Sb8Au2Xe8F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1596]
_cell_length_b [9.4275]
_cell_length_c [17.8823]
_cell_angle_alpha [99.7896]
_cell_angle_beta [92.6840]
_cell_angle_gamma [94.6218]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb4Au(Xe2F11)2]
_chemical_formula_sum '[Sb8 Au2 Xe8 F44]'
_cell_volume [1348.5695]
_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
[
Sb Sb0 2 0.1038 0.6075 0.8736 1
Sb Sb1 2 0.2132 0.7009 0.5831 1
Sb Sb2 2 0.2956 0.1659 0.0847 1
Sb Sb3 2 0.3564 0.0536 0.3653 1
Au Au4 2 0.3997 0.2790 0.7434 1
Xe Xe5 2 0.1574 0.2579 0.6245 1
Xe Xe6 2 0.1835 0.1094 0.8183 1
Xe Xe7 2 0.3676 0.6952 0.1330 1
Xe Xe8 2 0.3801 0.5558 0.3319 1
F F9 2 0.0012 0.6028 0.5837 1
F F10 2 0.0234 0.4436 0.9150 1
F F11 2 0.0317 0.4683 0.2164 1
F F12 2 0.0957 0.2953 0.0824 1
F F13 2 0.1582 0.8824 0.6350 1
F F14 2 0.1613 0.7781 0.8346 1
F F15 2 0.1681 0.7616 0.4883 1
F F16 2 0.1707 0.0632 0.1492 1
F F17 2 0.1821 0.0466 0.9985 1
F F18 2 0.1861 0.9140 0.3163 1
F F19 2 0.2190 0.6879 0.9681 1
F F20 2 0.2474 0.0969 0.4567 1
F F21 2 0.2722 0.2133 0.3299 1
F F22 2 0.2886 0.5113 0.8347 1
F F23 2 0.2889 0.6496 0.6762 1
F F24 2 0.3071 0.5373 0.5296 1
F F25 2 0.3769 0.3077 0.1697 1
F F26 2 0.3878 0.2860 0.0188 1
F F27 2 0.4518 0.8016 0.5811 1
F F28 2 0.4708 0.9116 0.4056 1
F F29 2 0.4760 0.0520 0.0879 1
F F30 2 0.4886 0.0209 0.2794 1
] | 0.378 | 0.0 | 0.1699 | 0.0 |
MP | Li2V3WO8 | data_[Li8V12W4O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5125]
_cell_length_b [8.6367]
_cell_length_c [8.6811]
_cell_angle_alpha [90.0600]
_cell_angle_beta [90.1132]
_cell_angle_gamma [90.1715]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V3WO8]
_chemical_formula_sum '[Li8 V12 W4 O32]'
_cell_volume [638.2301]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0014 0.9981 0.9987 1
Li Li1 1 0.0018 0.5031 0.5039 1
Li Li2 1 0.2486 0.2492 0.7470 1
Li Li3 1 0.2519 0.7504 0.2519 1
Li Li4 1 0.4981 0.0021 0.5027 1
Li Li5 1 0.4985 0.4970 0.9993 1
Li Li6 1 0.7504 0.2479 0.2456 1
Li Li7 1 0.7507 0.7492 0.7504 1
V V8 1 0.1200 0.1253 0.3685 1
V V9 1 0.1256 0.3682 0.1176 1
V V10 1 0.1305 0.6221 0.8769 1
V V11 1 0.3676 0.1185 0.1242 1
V V12 1 0.3732 0.8702 0.8813 1
V V13 1 0.3778 0.6259 0.6326 1
V V14 1 0.6215 0.8785 0.1295 1
V V15 1 0.6273 0.6303 0.3831 1
V V16 1 0.6279 0.3792 0.6249 1
V V17 1 0.8736 0.8823 0.3776 1
V V18 1 0.8754 0.1322 0.6196 1
V V19 1 0.8825 0.3727 0.8687 1
W W20 1 0.1230 0.8740 0.6243 1
W W21 1 0.3748 0.3753 0.3746 1
W W22 1 0.6236 0.1246 0.8733 1
W W23 1 0.8769 0.6239 0.1264 1
O O24 1 0.0981 0.8837 0.3750 1
O O25 1 0.1068 0.6121 0.1239 1
O O26 1 0.1167 0.3863 0.8879 1
O O27 1 0.1184 0.1121 0.6027 1
O O28 1 0.1310 0.1378 0.1363 1
O O29 1 0.1327 0.8550 0.8671 1
O O30 1 0.1370 0.6371 0.6371 1
O O31 1 0.1441 0.3710 0.3617 1
O O32 1 0.3618 0.1392 0.3642 1
O O33 1 0.3634 0.8679 0.6450 1
O O34 1 0.3674 0.6358 0.8652 1
O O35 1 0.3685 0.3573 0.1384 1
O O36 1 0.3848 0.6131 0.3924 1
O O37 1 0.3853 0.1101 0.8845 1
O O38 1 0.3876 0.3847 0.6091 1
O O39 1 0.3879 0.8840 0.1161 1
O O40 1 0.6069 0.3884 0.3795 1
O O41 1 0.6098 0.1167 0.1094 1
O O42 1 0.6171 0.6126 0.6127 1
O O43 1 0.6231 0.8961 0.8899 1
O O44 1 0.6310 0.1414 0.6393 1
O O45 1 0.6360 0.3534 0.8680 1
O O46 1 0.6453 0.6327 0.1394 1
O O47 1 0.6467 0.8661 0.3636 1
O O48 1 0.8637 0.1308 0.8553 1
O O49 1 0.8637 0.8618 0.1416 1
O O50 1 0.8642 0.3647 0.6356 1
O O51 1 0.8691 0.6442 0.3638 1
O O52 1 0.8795 0.8899 0.6074 1
O O53 1 0.8814 0.3884 0.1074 1
O O54 1 0.8819 0.1115 0.3856 1
O O55 1 0.8863 0.6140 0.8924 1
] | 0.95 | 0.016 | 0.3056 | 0.0221 |
MP | TiPN3 | data_[Ti2P2N6]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.8348]
_cell_length_b [5.3457]
_cell_length_c [8.5799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TiPN3]
_chemical_formula_sum '[Ti2 P2 N6]'
_cell_volume [130.0209]
_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 2 0.0000 0.0000 0.4210 1
P P1 2 0.5000 0.0000 0.0745 1
N N2 4 0.5000 0.2454 0.4732 1
N N3 2 0.0000 0.0000 0.1861 1
] | 0.528 | 0.03 | 0.2125 | 0.0364 |
MP | Pt(SCl4)2 | data_[Pt2S4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7649]
_cell_length_b [7.4916]
_cell_length_c [13.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pt(SCl4)2]
_chemical_formula_sum '[Pt2 S4 Cl16]'
_cell_volume [650.0822]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2811 0.6951 0.5186 1
Cl Cl2 4 0.1567 0.0969 0.8630 1
Cl Cl3 4 0.2125 0.6061 0.9135 1
Cl Cl4 4 0.2445 0.1535 0.1188 1
Cl Cl5 4 0.2953 0.6728 0.1545 1
] | 1.92 | 0.0 | 0.4462 | 0.0 |
MP | KAl11O17 | data_[K3Al33O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6514]
_cell_length_b [5.6514]
_cell_length_c [34.4011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KAl11O17]
_chemical_formula_sum '[K3 Al33 O51]'
_cell_volume [951.5028]
_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 0.8294 1
Al Al1 9 0.0009 0.5004 0.4040 1
Al Al2 9 0.1685 0.3370 0.9290 1
Al Al3 3 0.0000 0.0000 0.3499 1
Al Al4 3 0.0000 0.0000 0.4503 1
Al Al5 3 0.0000 0.0000 0.5500 1
Al Al6 3 0.0000 0.0000 0.6498 1
Al Al7 3 0.0000 0.0000 0.9998 1
O O8 9 0.0032 0.5016 0.9036 1
O O9 9 0.0195 0.5097 0.6999 1
O O10 9 0.1692 0.3383 0.4300 1
O O11 9 0.1767 0.3534 0.6336 1
O O12 3 0.0000 0.0000 0.0943 1
O O13 3 0.0000 0.0000 0.2967 1
O O14 3 0.0000 0.0000 0.4999 1
O O15 3 0.0000 0.0000 0.7034 1
O O16 3 0.0000 0.0000 0.9058 1
] | 4.66 | 0.007 | 0.6555 | 0.0115 |
MP | LaCeSbS5Br | data_[La4Ce4Sb4S20Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5849]
_cell_length_b [9.0257]
_cell_length_c [17.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LaCeSbS5Br]
_chemical_formula_sum '[La4 Ce4 Sb4 S20 Br4]'
_cell_volume [895.9065]
_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 4 0.0091 0.0939 0.8010 1
Ce Ce1 4 0.0103 0.5292 0.9705 1
Sb Sb2 4 0.0386 0.2346 0.3301 1
S S3 4 0.0062 0.4676 0.1412 1
S S4 4 0.0079 0.8232 0.0410 1
S S5 4 0.0146 0.7689 0.8459 1
S S6 4 0.1815 0.9041 0.6708 1
S S7 4 0.1922 0.4068 0.8267 1
Br Br8 4 0.0096 0.1526 0.9730 1
] | 0.309 | 0.035 | 0.1478 | 0.0411 |
MP | V4(OF3)3 | data_[V8O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2]
_cell_length_a [9.3418]
_cell_length_b [5.2628]
_cell_length_c [8.9002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4(OF3)3]
_chemical_formula_sum '[V8 O6 F18]'
_cell_volume [420.4848]
_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
[
V V0 4 0.1199 0.6297 0.3795 1
V V1 4 0.1349 0.1161 0.8658 1
O O2 4 0.2470 0.0396 0.7525 1
O O3 2 0.0000 0.7102 0.5000 1
F F4 4 0.0001 0.8271 0.1956 1
F F5 4 0.0022 0.3216 0.2968 1
F F6 4 0.2487 0.4274 0.9491 1
F F7 4 0.2488 0.9260 0.4485 1
F F8 2 0.0000 0.2149 0.0000 1
] | 0.791 | 0.021 | 0.2741 | 0.0275 |
MP | Li2Mn2Cr3O12 | data_[Li8Mn8Cr12O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8936]
_cell_length_b [9.2883]
_cell_length_c [9.3398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Mn2Cr3O12]
_chemical_formula_sum '[Li8 Mn8 Cr12 O48]'
_cell_volume [1118.5324]
_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 0.1860 0.2198 0.2725 1
Mn Mn1 8 0.1185 0.2529 0.9654 1
Cr Cr2 8 0.1449 0.1005 0.6056 1
Cr Cr3 4 0.0000 0.4587 0.2500 1
O O4 8 0.0227 0.1388 0.5728 1
O O5 8 0.0602 0.4403 0.8687 1
O O6 8 0.0884 0.3520 0.1691 1
O O7 8 0.1608 0.0794 0.1111 1
O O8 8 0.1792 0.1714 0.7636 1
O O9 8 0.2193 0.1696 0.4746 1
] | 1.74 | 0.073 | 0.4248 | 0.0729 |
MP | LuVO3 | data_[Lu4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6587]
_cell_length_b [7.5934]
_cell_length_c [5.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuVO3]
_chemical_formula_sum '[Lu4 V4 O12]'
_cell_volume [225.2409]
_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
[
Lu Lu0 4 0.0713 0.2500 0.9771 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1861 0.5652 0.1903 1
O O3 4 0.0545 0.7500 0.6296 1
] | 1.572 | 0.006 | 0.4034 | 0.0101 |
MP | Sm2V2O7 | data_[Sm8V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9349]
_cell_length_b [7.0116]
_cell_length_c [12.6193]
_cell_angle_alpha [99.7006]
_cell_angle_beta [100.5561]
_cell_angle_gamma [92.1162]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm2V2O7]
_chemical_formula_sum '[Sm8 V8 O28]'
_cell_volume [593.1372]
_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
[
Sm Sm0 2 0.1735 0.9744 0.1394 1
Sm Sm1 2 0.2193 0.2830 0.6390 1
Sm Sm2 2 0.2605 0.7190 0.8730 1
Sm Sm3 2 0.3357 0.3828 0.3686 1
V V4 2 0.1522 0.8069 0.6192 1
V V5 2 0.2644 0.4900 0.1220 1
V V6 2 0.3134 0.1786 0.8956 1
V V7 2 0.3183 0.8342 0.3946 1
O O8 2 0.0836 0.2979 0.4524 1
O O9 2 0.1147 0.6584 0.3668 1
O O10 2 0.1309 0.3131 0.1812 1
O O11 2 0.1363 0.9952 0.7383 1
O O12 2 0.1518 0.0199 0.9533 1
O O13 2 0.1707 0.6646 0.0392 1
O O14 2 0.2201 0.3766 0.8316 1
O O15 2 0.2561 0.9628 0.5359 1
O O16 2 0.3103 0.6358 0.6824 1
O O17 2 0.3230 0.0365 0.3253 1
O O18 2 0.4024 0.6421 0.2471 1
O O19 2 0.4208 0.3380 0.0427 1
O O20 2 0.4873 0.3213 0.5417 1
O O21 2 0.4956 0.0111 0.8777 1
] | 1.42 | 0.116 | 0.3824 | 0.104 |
MP | BaAg2GeS4 | data_[Ba2Ag4Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.8623]
_cell_length_b [6.8623]
_cell_length_c [8.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [BaAg2GeS4]
_chemical_formula_sum '[Ba2 Ag4 Ge2 S8]'
_cell_volume [390.9347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Ag Ag1 4 0.0000 0.5000 0.2500 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
S S3 8 0.1889 0.1889 0.3445 1
] | 0.596 | 0.0 | 0.2298 | 0.0 |
MP | LiMnO2 | data_[Li5Mn5O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1986]
_cell_length_b [5.2169]
_cell_length_c [7.8241]
_cell_angle_alpha [101.1074]
_cell_angle_beta [108.4379]
_cell_angle_gamma [100.9719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnO2]
_chemical_formula_sum '[Li5 Mn5 O10]'
_cell_volume [190.2007]
_cell_formula_units_Z [5]
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 0.1002 0.7884 0.5933 1
Li Li1 2 0.2774 0.3737 0.7696 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.1103 0.3109 0.1071 1
Mn Mn4 2 0.3054 0.9045 0.3101 1
Mn Mn5 1 0.5000 0.0000 0.0000 1
O O6 2 0.0630 0.0511 0.8325 1
O O7 2 0.1161 0.5807 0.3467 1
O O8 2 0.3231 0.6866 0.0758 1
O O9 2 0.3267 0.1326 0.5395 1
O O10 2 0.4994 0.7837 0.7632 1
] | 0.507 | 0.05 | 0.2069 | 0.0544 |
MP | Ba4PdO6 | data_[Ba24Pd6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.3835]
_cell_length_b [10.3835]
_cell_length_c [12.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba4PdO6]
_chemical_formula_sum '[Ba24 Pd6 O36]'
_cell_volume [1200.3358]
_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
[
Ba Ba0 18 0.0000 0.3727 0.7500 1
Ba Ba1 6 0.0000 0.0000 0.2500 1
Pd Pd2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0244 0.1783 0.9053 1
] | 1.273 | 0.0 | 0.3606 | 0.0 |
MP | CuH5C3NO4 | data_[Cu8H40C24N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.9814]
_cell_length_b [13.2824]
_cell_length_c [9.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH5C3NO4]
_chemical_formula_sum '[Cu8 H40 C24 N8 O32]'
_cell_volume [1236.0199]
_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
[
Cu Cu0 4 0.1867 0.6521 0.1777 1
Cu Cu1 4 0.4976 0.0965 0.7582 1
H H2 4 0.0027 0.0819 0.1053 1
H H3 4 0.0649 0.0192 0.6417 1
H H4 4 0.0696 0.5358 0.6802 1
H H5 4 0.1093 0.0775 0.2789 1
H H6 4 0.1656 0.0134 0.7998 1
H H7 4 0.2005 0.1996 0.6837 1
H H8 4 0.2283 0.2001 0.0681 1
H H9 4 0.2482 0.1726 0.5171 1
H H10 4 0.4224 0.2222 0.2607 1
H H11 4 0.4660 0.2455 0.1084 1
C C12 4 0.0294 0.0378 0.2041 1
C C13 4 0.1190 0.7089 0.8948 1
C C14 4 0.2477 0.7295 0.4601 1
C C15 4 0.2628 0.2249 0.6078 1
C C16 4 0.4335 0.5311 0.9998 1
C C17 4 0.4370 0.0297 0.0102 1
N N18 4 0.0922 0.5256 0.2308 1
N N19 4 0.4086 0.2272 0.6781 1
O O20 4 0.0614 0.7247 0.7679 1
O O21 4 0.0796 0.6446 0.9792 1
O O22 4 0.2962 0.6689 0.3794 1
O O23 4 0.2978 0.7427 0.5923 1
O O24 4 0.3746 0.5213 0.1040 1
O O25 4 0.3880 0.0114 0.1199 1
O O26 4 0.3898 0.0944 0.9143 1
O O27 4 0.3929 0.5889 0.8920 1
] | 0.26 | 0.179 | 0.1308 | 0.1438 |
MP | YCo(BO2)5 | data_[Y4Co4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6407]
_cell_length_b [7.6634]
_cell_length_c [12.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YCo(BO2)5]
_chemical_formula_sum '[Y4 Co4 B20 O40]'
_cell_volume [624.2234]
_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
[
Y Y0 4 0.0576 0.1848 0.2422 1
Co Co1 4 0.4719 0.5969 0.8704 1
B B2 4 0.0852 0.6753 0.6025 1
B B3 4 0.1514 0.6019 0.9908 1
B B4 4 0.2790 0.0321 0.0571 1
B B5 4 0.3379 0.5733 0.2530 1
B B6 4 0.4775 0.1872 0.9109 1
O O7 4 0.0258 0.7315 0.9771 1
O O8 4 0.0964 0.1102 0.9214 1
O O9 4 0.1134 0.5550 0.8704 1
O O10 4 0.1905 0.7046 0.2262 1
O O11 4 0.2328 0.5297 0.6488 1
O O12 4 0.3060 0.5320 0.1214 1
O O13 4 0.3130 0.0921 0.8002 1
O O14 4 0.3284 0.6240 0.5098 1
O O15 4 0.4224 0.1530 0.4290 1
O O16 4 0.4569 0.1480 0.1406 1
] | 3.122 | 0.033 | 0.5577 | 0.0392 |
MP | Mg2Cu2CO11 | data_[Mg8Cu8C4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7130]
_cell_length_b [11.0280]
_cell_length_c [7.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2Cu2CO11]
_chemical_formula_sum '[Mg8 Cu8 C4 O44]'
_cell_volume [842.4809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1687 0.3484 0.2924 1
Cu Cu1 8 0.0552 0.1565 0.5387 1
C C2 4 0.0000 0.4320 0.7500 1
O O3 8 0.0278 0.2504 0.1581 1
O O4 8 0.0882 0.0657 0.9075 1
O O5 8 0.1057 0.4898 0.7676 1
O O6 8 0.1499 0.1125 0.7656 1
O O7 8 0.2218 0.1941 0.4513 1
O O8 4 0.0000 0.3152 0.7500 1
] | 0.126 | 0.432 | 0.0767 | 0.2684 |
MP | Na3Sm(PO4)2 | data_[Na24Sm8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.0224]
_cell_length_b [5.3702]
_cell_length_c [18.7235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3Sm(PO4)2]
_chemical_formula_sum '[Na24 Sm8 P16 O64]'
_cell_volume [1409.9373]
_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 4 0.0318 0.4615 0.3878 1
Na Na1 4 0.0478 0.0087 0.1483 1
Na Na2 4 0.1132 0.5007 0.0496 1
Na Na3 4 0.1377 0.0054 0.3282 1
Na Na4 4 0.2031 0.5225 0.2300 1
Na Na5 4 0.2164 0.9887 0.9928 1
Sm Sm6 4 0.1129 0.0711 0.8028 1
Sm Sm7 4 0.1368 0.4435 0.5742 1
P P8 4 0.0228 0.5226 0.7245 1
P P9 4 0.0246 0.9692 0.4807 1
P P10 4 0.2263 0.9893 0.6531 1
P P11 4 0.2265 0.5383 0.8964 1
O O12 4 0.0015 0.9975 0.3996 1
O O13 4 0.0040 0.2278 0.2611 1
O O14 4 0.0075 0.4720 0.1446 1
O O15 4 0.0293 0.6952 0.2634 1
O O16 4 0.0370 0.6864 0.4993 1
O O17 4 0.0549 0.9140 0.0271 1
O O18 4 0.1174 0.0375 0.6500 1
O O19 4 0.1203 0.1104 0.4942 1
O O20 4 0.1308 0.3952 0.8845 1
O O21 4 0.1317 0.4722 0.7283 1
O O22 4 0.1938 0.4202 0.3509 1
O O23 4 0.2129 0.8189 0.8750 1
O O24 4 0.2227 0.2040 0.1118 1
O O25 4 0.2413 0.9912 0.2325 1
O O26 4 0.2465 0.7370 0.1182 1
O O27 4 0.2492 0.5286 0.9779 1
] | 4.921 | 0.0 | 0.6691 | 0.0 |
MP | Li4Mn2OF7 | data_[Li4Mn2O1F7]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9904]
_cell_length_b [6.0144]
_cell_length_c [6.0566]
_cell_angle_alpha [89.9476]
_cell_angle_beta [60.7226]
_cell_angle_gamma [61.5334]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn2OF7]
_chemical_formula_sum '[Li4 Mn2 O1 F7]'
_cell_volume [159.4683]
_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 0.2580 0.0996 0.8668 1
Li Li1 1 0.5004 0.5002 0.4977 1
Li Li2 1 0.7494 0.8957 0.1427 1
Li Li3 1 0.9922 0.5125 0.4930 1
Mn Mn4 1 0.0001 0.9891 0.4887 1
Mn Mn5 1 0.4787 0.5094 0.0094 1
O O6 1 0.0122 0.7687 0.2764 1
F F7 1 0.0131 0.7582 0.7261 1
F F8 1 0.4801 0.2767 0.2694 1
F F9 1 0.4969 0.7498 0.2635 1
F F10 1 0.5086 0.2486 0.7383 1
F F11 1 0.5301 0.7170 0.7277 1
F F12 1 0.9873 0.2328 0.7277 1
F F13 1 0.9927 0.2416 0.2727 1
] | 0.958 | 0.062 | 0.3071 | 0.0643 |
MP | NaLuO2 | data_[Na3Lu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3329]
_cell_length_b [3.3329]
_cell_length_c [16.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaLuO2]
_chemical_formula_sum '[Na3 Lu3 O6]'
_cell_volume [160.4547]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2355 1
] | 4.061 | 0.0 | 0.6215 | 0.0 |
MP | CaU2Si2O17 | data_[Ca4U8Si8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7648]
_cell_length_b [14.3540]
_cell_length_c [14.0801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaU2Si2O17]
_chemical_formula_sum '[Ca4 U8 Si8 O68]'
_cell_volume [1367.0872]
_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 4 0.2526 0.5278 0.2074 1
U U1 4 0.2367 0.7449 0.0306 1
U U2 4 0.4870 0.2308 0.7181 1
Si Si3 4 0.0452 0.6850 0.7758 1
Si Si4 4 0.3006 0.2195 0.9715 1
O O5 4 0.0133 0.0750 0.7424 1
O O6 4 0.0399 0.0274 0.5279 1
O O7 4 0.0870 0.2359 0.4687 1
O O8 4 0.1646 0.2424 0.7164 1
O O9 4 0.1687 0.0871 0.3325 1
O O10 4 0.1917 0.7251 0.6914 1
O O11 4 0.1962 0.7033 0.8683 1
O O12 4 0.1983 0.5239 0.6599 1
O O13 4 0.2167 0.6320 0.5024 1
O O14 4 0.2521 0.0929 0.9914 1
O O15 4 0.2737 0.6216 0.0689 1
O O16 4 0.2938 0.0370 0.9232 1
O O17 4 0.3059 0.0474 0.3743 1
O O18 4 0.4409 0.2235 0.8805 1
O O19 4 0.4467 0.2473 0.0579 1
O O20 4 0.4518 0.1022 0.7075 1
O O21 4 0.4611 0.6414 0.2745 1
] | 0.261 | 0.53 | 0.1311 | 0.3072 |
MP | KSm(MoO4)2 | data_[K4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8908]
_cell_length_b [10.5746]
_cell_length_c [7.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSm(MoO4)2]
_chemical_formula_sum '[K4 Sm4 Mo8 O32]'
_cell_volume [679.9048]
_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 0.2003 0.7500 1
Sm Sm1 4 0.0000 0.2295 0.2500 1
Mo Mo2 8 0.1952 0.4983 0.7392 1
O O3 8 0.0242 0.3925 0.4733 1
O O4 8 0.1284 0.0779 0.1905 1
O O5 8 0.1907 0.4232 0.9376 1
O O6 8 0.2277 0.1567 0.6286 1
] | 3.313 | 0.018 | 0.5719 | 0.0243 |
MP | CrH10N2Cl5O | data_[Cr4H40N8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0479]
_cell_length_b [9.9162]
_cell_length_c [7.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrH10N2Cl5O]
_chemical_formula_sum '[Cr4 H40 N8 Cl20 O4]'
_cell_volume [1006.1561]
_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
[
Cr Cr0 4 0.1119 0.2500 0.1918 1
H H1 8 0.0306 0.6685 0.0394 1
H H2 8 0.0685 0.5183 0.6697 1
H H3 8 0.1551 0.0636 0.5531 1
H H4 8 0.1634 0.0476 0.7836 1
H H5 8 0.1767 0.5894 0.6467 1
N N6 8 0.1410 0.0005 0.6633 1
Cl Cl7 8 0.1044 0.0104 0.1805 1
Cl Cl8 4 0.0082 0.2500 0.4506 1
Cl Cl9 4 0.2182 0.2500 0.9341 1
Cl Cl10 4 0.2438 0.2500 0.3929 1
O O11 4 0.0034 0.7500 0.9829 1
] | 2.72 | 0.0 | 0.5251 | 0.0 |
MP | LiInSe2 | data_[Li4In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3377]
_cell_length_b [8.5746]
_cell_length_c [6.9421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiInSe2]
_chemical_formula_sum '[Li4 In4 Se8]'
_cell_volume [436.7878]
_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 0.0878 0.6245 0.9982 1
In In1 4 0.0796 0.1262 0.9993 1
Se Se2 4 0.0802 0.1293 0.6194 1
Se Se3 4 0.0825 0.6205 0.6259 1
] | 1.623 | 0.001 | 0.4101 | 0.0024 |
MP | ZnSi2NiO6 | data_[Zn4Si8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7986]
_cell_length_b [9.1762]
_cell_length_c [5.3379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9203]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnSi2NiO6]
_chemical_formula_sum '[Zn4 Si8 Ni4 O24]'
_cell_volume [448.3125]
_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 0.0000 0.2368 0.2500 1
Si Si1 8 0.1967 0.4151 0.7340 1
Ni Ni2 4 0.0000 0.0986 0.7500 1
O O3 8 0.1199 0.2580 0.6289 1
O O4 8 0.1230 0.0829 0.1478 1
O O5 8 0.1428 0.4733 0.9748 1
] | 3.942 | 0.03 | 0.6142 | 0.0364 |
MP | LaMg(BO2)5 | data_[La4Mg4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8987]
_cell_length_b [7.6764]
_cell_length_c [12.7965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.8249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMg(BO2)5]
_chemical_formula_sum '[La4 Mg4 B20 O40]'
_cell_volume [651.3886]
_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 4 0.0505 0.1894 0.2352 1
Mg Mg1 4 0.4885 0.5873 0.8790 1
B B2 4 0.0983 0.6706 0.6109 1
B B3 4 0.1586 0.5941 0.0091 1
B B4 4 0.2687 0.0330 0.0520 1
B B5 4 0.3575 0.5844 0.2692 1
B B6 4 0.4875 0.1849 0.9154 1
O O7 4 0.0317 0.7213 0.9915 1
O O8 4 0.0808 0.1040 0.9138 1
O O9 4 0.1218 0.5356 0.8936 1
O O10 4 0.2182 0.7231 0.2421 1
O O11 4 0.2336 0.5233 0.6454 1
O O12 4 0.3182 0.6269 0.5099 1
O O13 4 0.3230 0.5366 0.1410 1
O O14 4 0.3265 0.0778 0.8153 1
O O15 4 0.4374 0.1551 0.1245 1
O O16 4 0.4375 0.1531 0.4307 1
] | 4.755 | 0.0 | 0.6606 | 0.0 |
MP | ZnCrO4 | data_[Zn4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2742]
_cell_length_b [8.3255]
_cell_length_c [8.2675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCrO4]
_chemical_formula_sum '[Zn4 Cr4 O16]'
_cell_volume [306.3473]
_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 0.1062 0.5568 0.3287 1
Cr Cr1 4 0.3689 0.1942 0.6479 1
O O2 4 0.1661 0.1346 0.0952 1
O O3 4 0.2101 0.0712 0.4637 1
O O4 4 0.2840 0.7368 0.7935 1
O O5 4 0.3854 0.1045 0.8371 1
] | 2.32 | 0.035 | 0.4884 | 0.0411 |
MP | CoN5Cl3 | data_[Co4N20Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6619]
_cell_length_b [6.1676]
_cell_length_c [7.3186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoN5Cl3]
_chemical_formula_sum '[Co4 N20 Cl12]'
_cell_volume [661.8129]
_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
[
Co Co0 4 0.1045 0.7500 0.6905 1
N N1 8 0.1297 0.0452 0.6458 1
N N2 4 0.0017 0.2500 0.2459 1
N N3 4 0.1480 0.7500 0.3848 1
N N4 4 0.1790 0.7500 0.8706 1
Cl Cl5 8 0.1221 0.5243 0.2604 1
Cl Cl6 4 0.0934 0.2500 0.7432 1
] | 0.255 | 1.697 | 0.129 | 0.6051 |
MP | NbTc2Sn | data_[Nb2Tc4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6999]
_cell_length_b [11.0095]
_cell_length_c [15.6476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbTc2Sn]
_chemical_formula_sum '[Nb2 Tc4 Sn2]'
_cell_volume [1671.0160]
_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
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.2291 0.0000 0.0000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
] | 0.089 | 3.558 | 0.0589 | 0.8498 |
MP | Pr3InFeS7 | data_[Pr6In2Fe2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0690]
_cell_length_b [10.0690]
_cell_length_c [6.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3InFeS7]
_chemical_formula_sum '[Pr6 In2 Fe2 S14]'
_cell_volume [563.9502]
_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
[
Pr Pr0 6 0.1543 0.7799 0.8189 1
In In1 2 0.3333 0.6667 0.3903 1
Fe Fe2 2 0.0000 0.0000 0.4773 1
S S3 6 0.0806 0.5146 0.5587 1
S S4 6 0.0958 0.8717 0.2192 1
S S5 2 0.3333 0.6667 0.0118 1
] | 0.29 | 0.063 | 0.1413 | 0.0651 |
MP | Nd3BWO9 | data_[Nd6B2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.7989]
_cell_length_b [8.7989]
_cell_length_c [5.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3BWO9]
_chemical_formula_sum '[Nd6 B2 W2 O18]'
_cell_volume [375.0274]
_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
[
Nd Nd0 6 0.0804 0.7241 0.7036 1
B B1 2 0.0000 0.0000 0.3689 1
W W2 2 0.3333 0.6667 0.2471 1
O O3 6 0.0481 0.8725 0.3606 1
O O4 6 0.1352 0.5198 0.4708 1
O O5 6 0.2060 0.4663 0.0445 1
] | 3.825 | 0.0 | 0.6068 | 0.0 |
MP | ZnCr5GaSe10 | data_[Zn8Cr40Ga8Se80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.4994]
_cell_length_b [7.4994]
_cell_length_c [52.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZnCr5GaSe10]
_chemical_formula_sum '[Zn8 Cr40 Ga8 Se80]'
_cell_volume [2980.5297]
_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
[
Zn Zn0 4 0.0000 0.0000 0.2001 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Zn Zn2 2 0.0000 0.5000 0.7500 1
Cr Cr3 8 0.0000 0.2504 0.2748 1
Cr Cr4 8 0.0000 0.2549 0.6742 1
Cr Cr5 8 0.0000 0.2552 0.4740 1
Cr Cr6 8 0.0000 0.2618 0.0743 1
Cr Cr7 8 0.0000 0.2619 0.8743 1
Ga Ga8 4 0.0000 0.5000 0.1494 1
Ga Ga9 4 0.0000 0.5000 0.5506 1
Se Se10 8 0.0000 0.2285 0.7229 1
Se Se11 8 0.0000 0.2293 0.5230 1
Se Se12 8 0.0000 0.2296 0.9229 1
Se Se13 8 0.0000 0.2297 0.3230 1
Se Se14 8 0.0000 0.2298 0.1229 1
Se Se15 8 0.0000 0.2700 0.6272 1
Se Se16 8 0.0000 0.2700 0.4271 1
Se Se17 8 0.0000 0.2704 0.0270 1
Se Se18 8 0.0000 0.2705 0.8269 1
Se Se19 8 0.0000 0.2708 0.2271 1
] | 0.246 | 0.018 | 0.1257 | 0.0243 |
MP | Sr4Zr3O10 | data_[Sr16Zr12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8739]
_cell_length_b [5.9019]
_cell_length_c [29.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sr4Zr3O10]
_chemical_formula_sum '[Sr16 Zr12 O40]'
_cell_volume [1021.4675]
_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 0.0033 0.5313 0.9299 1
Sr Sr1 8 0.0114 0.0261 0.2940 1
Zr Zr2 8 0.0016 0.5001 0.6419 1
Zr Zr3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0600 0.0174 0.7877 1
O O5 8 0.0704 0.0179 0.0704 1
O O6 8 0.2093 0.2092 0.4897 1
O O7 8 0.2105 0.2116 0.6503 1
O O8 8 0.2111 0.2100 0.3683 1
] | 3.605 | 0.003 | 0.5924 | 0.0058 |
MP | Na3VO4 | data_[Na24V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2220]
_cell_length_b [10.7049]
_cell_length_c [9.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na3VO4]
_chemical_formula_sum '[Na24 V8 O32]'
_cell_volume [964.7002]
_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 0.0386 0.0983 0.1227 1
Na Na1 8 0.1151 0.6401 0.0404 1
Na Na2 8 0.2220 0.1240 0.7335 1
V V3 8 0.2087 0.1197 0.4037 1
O O4 8 0.0863 0.0052 0.3487 1
O O5 8 0.1195 0.2469 0.4754 1
O O6 8 0.1770 0.5541 0.5247 1
O O7 8 0.1887 0.6710 0.2646 1
] | 4.043 | 0.048 | 0.6204 | 0.0526 |
MP | MnH36(C5N)12 | data_[Mn1H36C60N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0792]
_cell_length_b [10.3564]
_cell_length_c [10.6935]
_cell_angle_alpha [77.7880]
_cell_angle_beta [79.6745]
_cell_angle_gamma [79.1721]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH36(C5N)12]
_chemical_formula_sum '[Mn1 H36 C60 N12]'
_cell_volume [1060.1760]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0215 0.0066 0.7278 1
H H2 2 0.0362 0.7317 0.9606 1
H H3 2 0.0434 0.1001 0.4443 1
H H4 2 0.0536 0.4217 0.1623 1
H H5 2 0.0627 0.1498 0.7415 1
H H6 2 0.0894 0.1946 0.3074 1
H H7 2 0.1141 0.7278 0.0856 1
H H8 2 0.1270 0.4424 0.0110 1
H H9 2 0.1757 0.0143 0.7567 1
H H10 2 0.1907 0.7727 0.9388 1
H H11 2 0.1931 0.1504 0.0268 1
H H12 2 0.1946 0.0194 0.1435 1
H H13 2 0.1989 0.0711 0.3702 1
H H14 2 0.2083 0.3481 0.1234 1
H H15 2 0.2809 0.0026 0.9974 1
H H16 2 0.4609 0.9267 0.8086 1
H H17 2 0.4682 0.0554 0.0718 1
H H18 2 0.4732 0.8062 0.9352 1
C C19 2 0.1392 0.5414 0.5850 1
C C20 2 0.1522 0.6081 0.4554 1
C C21 2 0.1759 0.3967 0.6163 1
C C22 2 0.1796 0.5978 0.6826 1
C C23 2 0.2026 0.5329 0.3519 1
C C24 2 0.2059 0.7334 0.4197 1
C C25 2 0.2257 0.3239 0.5157 1
C C26 2 0.2322 0.7189 0.6481 1
C C27 2 0.2384 0.3636 0.7332 1
C C28 2 0.2390 0.3926 0.3824 1
C C29 2 0.2414 0.4879 0.7742 1
C C30 2 0.2457 0.7878 0.5144 1
C C31 2 0.2876 0.6112 0.2520 1
C C32 2 0.2903 0.7353 0.2940 1
C C33 2 0.3396 0.2155 0.5296 1
C C34 2 0.3477 0.7351 0.7036 1
C C35 2 0.3497 0.2583 0.7466 1
C C36 2 0.3540 0.5034 0.8274 1
C C37 2 0.3620 0.3273 0.3137 1
C C38 2 0.3700 0.8463 0.4871 1
C C39 2 0.4007 0.1832 0.6431 1
C C40 2 0.4074 0.5475 0.1852 1
C C41 2 0.4078 0.6284 0.7921 1
C C42 2 0.4112 0.7912 0.2679 1
C C43 2 0.4239 0.2171 0.4046 1
C C44 2 0.4332 0.8133 0.6040 1
C C45 2 0.4448 0.4031 0.2168 1
C C46 2 0.4518 0.8478 0.3658 1
C C47 2 0.4656 0.2744 0.8014 1
C C48 2 0.4682 0.3946 0.8420 1
N N49 2 0.0739 0.0496 0.7790 1
N N50 2 0.0975 0.7808 0.9959 1
N N51 2 0.0992 0.0973 0.3547 1
N N52 2 0.1141 0.3724 0.0940 1
N N53 2 0.1924 0.0493 0.0461 1
N N54 2 0.4526 0.9078 0.9073 1
] | 0.0 | 0.206 | 0.0 | 0.1594 |
MP | RbAuO2 | data_[Rb4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.8803]
_cell_length_b [12.3546]
_cell_length_c [6.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbAuO2]
_chemical_formula_sum '[Rb4 Au4 O8]'
_cell_volume [369.8220]
_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
[
Rb Rb0 4 0.0000 0.3021 0.2500 1
Au Au1 4 0.0000 0.0024 0.2500 1
O O2 8 0.0000 0.1091 0.5046 1
] | 1.461 | 0.0 | 0.3882 | 0.0 |
MP | ZnCu2SiS4 | data_[Zn2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.1461]
_cell_length_b [6.4064]
_cell_length_c [9.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [ZnCu2SiS4]
_chemical_formula_sum '[Zn2 Cu4 Si2 S8]'
_cell_volume [292.7488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.8539 0.3247 0.2709 1
Cu Cu1 2 0.1097 0.1526 0.0256 1
Cu Cu2 2 0.3560 0.3274 0.7771 1
Si Si3 2 0.6101 0.1743 0.5243 1
S S4 2 0.2637 0.1767 0.5286 1
S S5 2 0.4847 0.3293 0.2845 1
S S6 2 0.7300 0.1405 0.0206 1
S S7 2 0.9693 0.3267 0.7640 1
] | 1.61 | 0.0 | 0.4084 | 0.0 |
MP | NaMn3O6 | data_[Na8Mn24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9190]
_cell_length_b [5.7792]
_cell_length_c [14.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn3O6]
_chemical_formula_sum '[Na8 Mn24 O48]'
_cell_volume [910.9514]
_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 0.2330 0.0314 0.9404 1
Mn Mn1 8 0.0116 0.3736 0.0922 1
Mn Mn2 8 0.0211 0.1248 0.5930 1
Mn Mn3 8 0.2322 0.3745 0.7648 1
O O4 8 0.0665 0.1197 0.3573 1
O O5 8 0.0757 0.3720 0.8589 1
O O6 8 0.0905 0.3748 0.5256 1
O O7 8 0.0926 0.1272 0.0276 1
O O8 8 0.1615 0.3749 0.1838 1
O O9 8 0.1639 0.1326 0.6837 1
] | 0.664 | 0.072 | 0.246 | 0.0722 |
MP | Tl2GeTe3 | data_[Tl16Ge8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5573]
_cell_length_b [22.0082]
_cell_length_c [8.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2GeTe3]
_chemical_formula_sum '[Tl16 Ge8 Te24]'
_cell_volume [1652.3874]
_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
[
Tl Tl0 8 0.1779 0.1682 0.5209 1
Tl Tl1 8 0.2299 0.0071 0.4539 1
Ge Ge2 8 0.1736 0.1687 0.0148 1
Te Te3 8 0.0148 0.0932 0.8385 1
Te Te4 8 0.1258 0.6100 0.6875 1
Te Te5 4 0.0026 0.2500 0.1744 1
Te Te6 4 0.1682 0.7500 0.3448 1
] | 0.468 | 0.0 | 0.1963 | 0.0 |
MP | K3VCO8 | data_[K6V2C2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1840]
_cell_length_b [9.4021]
_cell_length_c [5.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K3VCO8]
_chemical_formula_sum '[K6 V2 C2 O16]'
_cell_volume [411.6848]
_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 0.3650 0.2832 0.3624 1
K K1 2 0.4057 0.0000 0.9083 1
V V2 2 0.4984 0.5000 0.9979 1
C C3 2 0.1617 0.5000 0.6492 1
O O4 4 0.1098 0.1398 0.9087 1
O O5 4 0.4749 0.2929 0.9344 1
O O6 2 0.1058 0.0000 0.3470 1
O O7 2 0.2537 0.5000 0.9287 1
O O8 2 0.2554 0.5000 0.5422 1
O O9 2 0.4962 0.0000 0.5053 1
] | 2.418 | 0.258 | 0.4979 | 0.1876 |
MP | Ba7Fe6CuF34 | data_[Ba14Fe12Cu2F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2120]
_cell_length_b [11.6010]
_cell_length_c [7.8195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba7Fe6CuF34]
_chemical_formula_sum '[Ba14 Fe12 Cu2 F68]'
_cell_volume [1529.2485]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1408 0.2996 0.3010 1
Ba Ba1 4 0.2356 0.5000 0.8743 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Fe Fe3 8 0.1098 0.2431 0.8005 1
Fe Fe4 4 0.1736 0.0000 0.5411 1
Cu Cu5 2 0.0000 0.5000 0.5000 1
F F6 8 0.0002 0.2066 0.7991 1
F F7 8 0.0848 0.3609 0.6144 1
F F8 8 0.1083 0.1228 0.6140 1
F F9 8 0.1199 0.3665 0.9715 1
F F10 8 0.1341 0.1295 0.9929 1
F F11 8 0.2216 0.2625 0.8033 1
F F12 8 0.2379 0.1179 0.4556 1
F F13 4 0.0605 0.5000 0.3259 1
F F14 4 0.1111 0.0000 0.3058 1
F F15 4 0.2463 0.5000 0.2406 1
] | 0.614 | 0.002 | 0.2342 | 0.0042 |
MP | BePH4NO4 | data_[Be4P4H16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.7742]
_cell_length_b [8.7022]
_cell_length_c [4.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BePH4NO4]
_chemical_formula_sum '[Be4 P4 H16 N4 O16]'
_cell_volume [380.5186]
_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
[
Be Be0 4 0.1741 0.9067 0.6611 1
P P1 4 0.1845 0.0857 0.1609 1
H H2 4 0.0080 0.7893 0.0325 1
H H3 4 0.0124 0.7202 0.3462 1
H H4 4 0.0986 0.3651 0.6039 1
H H5 4 0.0988 0.6243 0.0898 1
N N6 4 0.0043 0.6904 0.1465 1
O O7 4 0.0108 0.1094 0.1547 1
O O8 4 0.2331 0.9566 0.9621 1
O O9 4 0.2365 0.0360 0.4471 1
O O10 4 0.2368 0.7366 0.5835 1
] | 5.083 | 0.0 | 0.6773 | 0.0 |
MP | Cs2ZnO2 | data_[Cs16Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0309]
_cell_length_b [6.7271]
_cell_length_c [16.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2ZnO2]
_chemical_formula_sum '[Cs16 Zn8 O16]'
_cell_volume [997.7610]
_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
[
Cs Cs0 4 0.0745 0.1377 0.8386 1
Cs Cs1 4 0.1465 0.6749 0.9765 1
Cs Cs2 4 0.3237 0.5896 0.2418 1
Cs Cs3 4 0.4285 0.0770 0.3791 1
Zn Zn4 4 0.2450 0.1347 0.1277 1
Zn Zn5 4 0.4146 0.0554 0.0401 1
O O6 4 0.1412 0.1944 0.1938 1
O O7 4 0.2708 0.2223 0.5315 1
O O8 4 0.3699 0.6196 0.4311 1
O O9 4 0.3813 0.5864 0.6399 1
] | 1.979 | 0.0 | 0.4528 | 0.0 |
MP | RbSmGeSe4 | data_[Rb4Sm4Ge4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8557]
_cell_length_b [7.1217]
_cell_length_c [18.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbSmGeSe4]
_chemical_formula_sum '[Rb4 Sm4 Ge4 Se16]'
_cell_volume [884.9544]
_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
[
Rb Rb0 4 0.0099 0.5049 0.4685 1
Sm Sm1 4 0.2073 0.5208 0.7258 1
Ge Ge2 4 0.2102 0.0138 0.3363 1
Se Se3 4 0.0544 0.7448 0.8580 1
Se Se4 4 0.0629 0.5131 0.0848 1
Se Se5 4 0.0958 0.2625 0.8509 1
Se Se6 4 0.0996 0.0831 0.2148 1
] | 1.601 | 0.0 | 0.4072 | 0.0 |
MP | LiVCr(P2O7)2 | data_[Li2V2Cr2P8O28]
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
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 [P1]
_cell_length_a [7.1656]
_cell_length_b [8.0703]
_cell_length_c [9.6894]
_cell_angle_alpha [89.9705]
_cell_angle_beta [68.6219]
_cell_angle_gamma [89.9367]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCr(P2O7)2]
_chemical_formula_sum '[Li2 V2 Cr2 P8 O28]'
_cell_volume [521.7671]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0747 0.8642 0.2504 1
Li Li1 1 0.9223 0.3620 0.7496 1
V V2 1 0.0336 0.4957 0.2436 1
V V3 1 0.5283 0.5070 0.7436 1
Cr Cr4 1 0.4720 0.0062 0.2563 1
Cr Cr5 1 0.9676 0.9973 0.7565 1
P P6 1 0.0367 0.1804 0.4403 1
P P7 1 0.1558 0.2816 0.9329 1
P P8 1 0.3501 0.7837 0.5645 1
P P9 1 0.4585 0.6778 0.0632 1
P P10 1 0.5416 0.1765 0.9397 1
P P11 1 0.6502 0.2828 0.4345 1
P P12 1 0.8463 0.7819 0.0647 1
P P13 1 0.9636 0.6826 0.5614 1
O O14 1 0.0064 0.1823 0.6042 1
O O15 1 0.0085 0.1972 0.8761 1
O O16 1 0.0518 0.3307 0.0971 1
O O17 1 0.1081 0.3524 0.3731 1
O O18 1 0.1676 0.0410 0.3491 1
O O19 1 0.1739 0.6459 0.5782 1
O O20 1 0.2472 0.4368 0.8395 1
O O21 1 0.2541 0.9329 0.6595 1
O O22 1 0.3204 0.5385 0.1487 1
O O23 1 0.3252 0.1485 0.9216 1
O O24 1 0.3802 0.8479 0.1285 1
O O25 1 0.4555 0.8246 0.4017 1
O O26 1 0.4892 0.6828 0.6219 1
O O27 1 0.4962 0.6674 0.8962 1
O O28 1 0.5034 0.1801 0.1037 1
O O29 1 0.5054 0.1909 0.3835 1
O O30 1 0.5525 0.3382 0.5978 1
O O31 1 0.6163 0.3481 0.8662 1
O O32 1 0.6701 0.6474 0.0802 1
O O33 1 0.6739 0.0391 0.8506 1
O O34 1 0.7541 0.4349 0.3409 1
O O35 1 0.7594 0.9347 0.1594 1
O O36 1 0.8224 0.1479 0.4253 1
O O37 1 0.8292 0.5402 0.6497 1
O O38 1 0.8898 0.8525 0.6217 1
O O39 1 0.9552 0.8187 0.9019 1
O O40 1 0.9850 0.6879 0.1286 1
O O41 1 0.9978 0.6750 0.3940 1
] | 1.299 | 0.009 | 0.3646 | 0.014 |
MP | Pr2CdSe4 | data_[Pr8Cd4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8664]
_cell_length_b [8.8664]
_cell_length_c [9.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2CdSe4]
_chemical_formula_sum '[Pr8 Cd4 Se16]'
_cell_volume [733.2894]
_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
[
Pr Pr0 8 0.1341 0.2500 0.1250 1
Cd Cd1 4 0.0000 0.0000 0.5000 1
Se Se2 16 0.0697 0.1939 0.8105 1
] | 1.347 | 0.095 | 0.3718 | 0.0893 |
MP | Li3FeO3 | data_[Li12Fe4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.9019]
_cell_length_b [8.9019]
_cell_length_c [3.6298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li3FeO3]
_chemical_formula_sum '[Li12 Fe4 O12]'
_cell_volume [287.6361]
_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 0.1008 0.3592 0.5000 1
Li Li1 4 0.1681 0.1681 0.0000 1
Fe Fe2 4 0.1152 0.8848 0.5000 1
O O3 8 0.1118 0.6781 0.5000 1
O O4 4 0.1016 0.1016 0.5000 1
] | 1.908 | 0.074 | 0.4448 | 0.0737 |
MP | Li2Cr3WO8 | data_[Li4Cr6W2O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9630]
_cell_length_b [5.9630]
_cell_length_c [9.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Cr3WO8]
_chemical_formula_sum '[Li4 Cr6 W2 O16]'
_cell_volume [296.7510]
_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 0.4923 1
Li Li1 2 0.3333 0.6667 0.9020 1
Cr Cr2 6 0.1694 0.3387 0.2124 1
W W3 2 0.3333 0.6667 0.4873 1
O O4 6 0.0389 0.5195 0.3430 1
O O5 6 0.1658 0.3316 0.5958 1
O O6 2 0.0000 0.0000 0.3073 1
O O7 2 0.3333 0.6667 0.1078 1
] | 2.189 | 0.011 | 0.4753 | 0.0164 |
MP | MgH12SO9 | data_[Mg1H12S1O9]
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 [P1]
_cell_length_a [4.8964]
_cell_length_b [6.2993]
_cell_length_c [6.8207]
_cell_angle_alpha [116.1887]
_cell_angle_beta [92.0897]
_cell_angle_gamma [90.8652]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgH12SO9]
_chemical_formula_sum '[Mg1 H12 S1 O9]'
_cell_volume [188.5399]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.9842 0.2156 0.5752 1
H H1 1 0.1096 0.6332 0.4736 1
H H2 1 0.1410 0.3774 0.9774 1
H H3 1 0.1788 0.1574 0.0823 1
H H4 1 0.1974 0.2832 0.1679 1
H H5 1 0.3147 0.8843 0.4251 1
H H6 1 0.3964 0.4602 0.8992 1
H H7 1 0.4123 0.5577 0.4938 1
H H8 1 0.4428 0.1363 0.4336 1
H H9 1 0.5507 0.7814 0.1783 1
H H10 1 0.7138 0.5864 0.2037 1
H H11 1 0.7478 0.2573 0.2209 1
H H12 1 0.9235 0.7425 0.9611 1
S S13 1 0.6976 0.9067 0.7922 1
O O14 1 0.2012 0.4081 0.8566 1
O O15 1 0.2780 0.0180 0.3844 1
O O16 1 0.2933 0.6319 0.4208 1
O O17 1 0.6284 0.3577 0.5331 1
O O18 1 0.6580 0.1460 0.9783 1
O O19 1 0.6716 0.6506 0.0991 1
O O20 1 0.8112 0.9472 0.6053 1
O O21 1 0.8264 0.3677 0.3759 1
O O22 1 0.9808 0.8124 0.8623 1
] | 3.858 | 0.311 | 0.6089 | 0.2141 |
MP | LiMn2(BO3)2 | data_[Li6Mn12B12O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3036]
_cell_length_b [11.4396]
_cell_length_c [13.7219]
_cell_angle_alpha [113.1261]
_cell_angle_beta [91.4248]
_cell_angle_gamma [101.7045]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li6 Mn12 B12 O36]'
_cell_volume [744.6410]
_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
[
Li Li0 1 0.2336 0.7778 0.6239 1
Li Li1 1 0.2802 0.2705 0.8610 1
Li Li2 1 0.4018 0.1008 0.4358 1
Li Li3 1 0.4598 0.6069 0.6984 1
Li Li4 1 0.5843 0.4535 0.2882 1
Li Li5 1 0.7415 0.7654 0.1060 1
Mn Mn6 1 0.0155 0.6978 0.8225 1
Mn Mn7 1 0.0707 0.8144 0.4347 1
Mn Mn8 1 0.2856 0.8688 0.2395 1
Mn Mn9 1 0.3293 0.9839 0.8527 1
Mn Mn10 1 0.3450 0.3622 0.4835 1
Mn Mn11 1 0.3971 0.4764 0.0954 1
Mn Mn12 1 0.6047 0.5214 0.8909 1
Mn Mn13 1 0.6718 0.6455 0.5151 1
Mn Mn14 1 0.6752 0.0259 0.1437 1
Mn Mn15 1 0.7332 0.1380 0.7611 1
Mn Mn16 1 0.9429 0.2013 0.5682 1
Mn Mn17 1 0.9969 0.3047 0.1714 1
B B18 1 0.1041 0.5241 0.4027 1
B B19 1 0.1572 0.6419 0.0191 1
B B20 1 0.1860 0.0327 0.6624 1
B B21 1 0.2329 0.1327 0.2584 1
B B22 1 0.4335 0.2096 0.0723 1
B B23 1 0.4723 0.2959 0.6707 1
B B24 1 0.5124 0.7008 0.3219 1
B B25 1 0.5648 0.7998 0.9233 1
B B26 1 0.7581 0.8624 0.7365 1
B B27 1 0.8272 0.9765 0.3454 1
B B28 1 0.8394 0.3571 0.9847 1
B B29 1 0.9050 0.4733 0.5994 1
O O30 1 0.0074 0.8461 0.7531 1
O O31 1 0.0167 0.5909 0.9200 1
O O32 1 0.0284 0.1649 0.2171 1
O O33 1 0.0616 0.6401 0.4782 1
O O34 1 0.0742 0.9537 0.3596 1
O O35 1 0.0806 0.7291 0.1062 1
O O36 1 0.0852 0.5663 0.6766 1
O O37 1 0.2477 0.9300 0.5865 1
O O38 1 0.2747 0.1305 0.9838 1
O O39 1 0.2925 0.0130 0.1949 1
O O40 1 0.3075 0.7573 0.3131 1
O O41 1 0.3187 0.0935 0.7685 1
O O42 1 0.3406 0.2485 0.5648 1
O O43 1 0.3460 0.4912 0.4200 1
O O44 1 0.3521 0.8417 0.8950 1
O O45 1 0.3708 0.2094 0.3548 1
O O46 1 0.3793 0.3307 0.1456 1
O O47 1 0.3840 0.3719 0.7584 1
O O48 1 0.3931 0.6010 0.0290 1
O O49 1 0.5546 0.5942 0.2394 1
O O50 1 0.5780 0.7630 0.6600 1
O O51 1 0.5976 0.3879 0.9739 1
O O52 1 0.6135 0.6839 0.8467 1
O O53 1 0.6557 0.4943 0.5839 1
O O54 1 0.6576 0.1841 0.1042 1
O O55 1 0.6644 0.7496 0.4185 1
O O56 1 0.6858 0.9095 0.2431 1
O O57 1 0.6888 0.2474 0.6744 1
O O58 1 0.6930 0.9787 0.8001 1
O O59 1 0.7031 0.8616 0.0193 1
O O60 1 0.7331 0.0604 0.4279 1
O O61 1 0.9359 0.4442 0.3154 1
O O62 1 0.9366 0.2831 0.8987 1
O O63 1 0.9618 0.3561 0.5291 1
O O64 1 0.9799 0.4112 0.0876 1
O O65 1 0.9907 0.0915 0.6478 1
] | 0.207 | 0.082 | 0.1109 | 0.0798 |
MP | TiGeS3 | data_[Ti4Ge4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1111]
_cell_length_b [3.5053]
_cell_length_c [13.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiGeS3]
_chemical_formula_sum '[Ti4 Ge4 S12]'
_cell_volume [428.6571]
_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 0.1534 0.2500 0.5473 1
Ge Ge1 4 0.0709 0.2500 0.1607 1
S S2 4 0.0128 0.2500 0.3928 1
S S3 4 0.1783 0.2500 0.9917 1
S S4 4 0.2349 0.7500 0.2131 1
] | 0.324 | 0.0 | 0.1528 | 0.0 |
MP | UTe4Br5 | data_[U4Te16Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1041]
_cell_length_b [12.5428]
_cell_length_c [14.0962]
_cell_angle_alpha [80.6879]
_cell_angle_beta [77.0105]
_cell_angle_gamma [78.9494]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UTe4Br5]
_chemical_formula_sum '[U4 Te16 Br20]'
_cell_volume [1527.4619]
_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
[
U U0 2 0.1315 0.1955 0.6951 1
U U1 2 0.4151 0.7189 0.2377 1
Te Te2 2 0.0400 0.7766 0.6243 1
Te Te3 2 0.0756 0.1735 0.1138 1
Te Te4 2 0.1195 0.3920 0.3038 1
Te Te5 2 0.1718 0.6739 0.9066 1
Te Te6 2 0.2627 0.3265 0.1186 1
Te Te7 2 0.2756 0.6433 0.7045 1
Te Te8 2 0.4966 0.2081 0.3581 1
Te Te9 2 0.4997 0.1539 0.1839 1
Br Br10 2 0.1224 0.3786 0.5638 1
Br Br11 2 0.1343 0.6802 0.1802 1
Br Br12 2 0.1473 0.0245 0.8462 1
Br Br13 2 0.1549 0.8760 0.3188 1
Br Br14 2 0.2083 0.0739 0.5334 1
Br Br15 2 0.2477 0.3250 0.8109 1
Br Br16 2 0.3728 0.5830 0.4076 1
Br Br17 2 0.4488 0.8641 0.0703 1
Br Br18 2 0.4693 0.1468 0.6523 1
Br Br19 2 0.4975 0.5191 0.1432 1
] | 0.094 | 0.072 | 0.0614 | 0.0722 |
MP | SrAl12O19 | data_[Sr2Al24O38]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6190]
_cell_length_b [5.6190]
_cell_length_c [22.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [SrAl12O19]
_chemical_formula_sum '[Sr2 Al24 O38]'
_cell_volume [606.4539]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.7489 1
Al Al1 6 0.1676 0.3353 0.6091 1
Al Al2 6 0.1692 0.3384 0.8919 1
Al Al3 2 0.0000 0.0000 0.0004 1
Al Al4 2 0.0000 0.0000 0.2586 1
Al Al5 2 0.3333 0.6667 0.0285 1
Al Al6 2 0.3333 0.6667 0.1903 1
Al Al7 2 0.3333 0.6667 0.3094 1
Al Al8 2 0.3333 0.6667 0.4721 1
O O9 6 0.0043 0.5022 0.6483 1
O O10 6 0.0052 0.5026 0.8520 1
O O11 6 0.1545 0.3091 0.4478 1
O O12 6 0.1553 0.3106 0.0514 1
O O13 6 0.1812 0.3623 0.2508 1
O O14 2 0.0000 0.0000 0.1477 1
O O15 2 0.0000 0.0000 0.3501 1
O O16 2 0.3333 0.6667 0.5543 1
O O17 2 0.3333 0.6667 0.9457 1
] | 4.459 | 0.002 | 0.6446 | 0.0042 |
MP | Na3AlF6 | data_[Na6Al2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4728]
_cell_length_b [5.6811]
_cell_length_c [9.5817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3AlF6]
_chemical_formula_sum '[Na6 Al2 F12]'
_cell_volume [245.1503]
_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 0.2694 0.0536 0.7540 1
Na Na1 2 0.5000 0.0000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1101 0.0494 0.2183 1
F F4 4 0.2306 0.7323 0.0670 1
F F5 4 0.3201 0.1743 0.0474 1
] | 6.72 | 0.0 | 0.7479 | 0.0 |
MP | CeP5O14 | data_[Ce2P10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3210]
_cell_length_b [9.0207]
_cell_length_c [9.3547]
_cell_angle_alpha [82.2115]
_cell_angle_beta [77.2761]
_cell_angle_gamma [69.8842]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeP5O14]
_chemical_formula_sum '[Ce2 P10 O28]'
_cell_volume [564.6583]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.4644 0.5060 0.4657 1
Ce Ce1 1 0.9968 0.9993 0.0001 1
P P2 1 0.2599 0.4006 0.1557 1
P P3 1 0.3145 0.9563 0.4349 1
P P4 1 0.3618 0.1204 0.6733 1
P P5 1 0.3714 0.5885 0.8758 1
P P6 1 0.4317 0.0526 0.1273 1
P P7 1 0.7882 0.9408 0.6781 1
P P8 1 0.7982 0.4662 0.9081 1
P P9 1 0.8477 0.6209 0.1487 1
P P10 1 0.8827 0.6050 0.6003 1
P P11 1 0.8943 0.1181 0.4017 1
O O12 1 0.0335 0.4863 0.2107 1
O O13 1 0.0887 0.5883 0.5246 1
O O14 1 0.1080 0.0946 0.4437 1
O O15 1 0.2007 0.1219 0.8019 1
O O16 1 0.2293 0.7472 0.9124 1
O O17 1 0.2607 0.2274 0.1477 1
O O18 1 0.3053 0.7958 0.4329 1
O O19 1 0.3120 0.4508 0.9876 1
O O20 1 0.3278 0.9545 0.0841 1
O O21 1 0.3666 0.2635 0.5750 1
O O22 1 0.3868 0.4188 0.2504 1
O O23 1 0.3928 0.9734 0.5729 1
O O24 1 0.4105 0.5303 0.7269 1
O O25 1 0.4581 0.0076 0.3006 1
O O26 1 0.5685 0.0435 0.7359 1
O O27 1 0.5756 0.5789 0.9227 1
O O28 1 0.6219 0.0700 0.0447 1
O O29 1 0.6643 0.5920 0.2327 1
O O30 1 0.7282 0.6018 0.5221 1
O O31 1 0.7620 0.2745 0.4547 1
O O32 1 0.7875 0.7657 0.6950 1
O O33 1 0.8285 0.3025 0.9710 1
O O34 1 0.8326 0.9751 0.5052 1
O O35 1 0.8815 0.7761 0.1348 1
O O36 1 0.8905 0.5669 0.9793 1
O O37 1 0.8953 0.4734 0.7408 1
O O38 1 0.9198 0.0782 0.2482 1
O O39 1 0.9238 0.9699 0.7584 1
] | 0.677 | 0.0 | 0.249 | 0.0 |
MP | AlIn(CuSe2)2 | data_[Al2In2Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.7614]
_cell_length_b [5.7614]
_cell_length_c [11.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlIn(CuSe2)2]
_chemical_formula_sum '[Al2 In2 Cu4 Se8]'
_cell_volume [379.6377]
_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 0.5000 0.2500 1
In In1 2 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.5000 0.7500 1
Se Se4 8 0.2333 0.7633 0.1321 1
] | 0.241 | 0.005 | 0.1239 | 0.0088 |
MP | SiO2 | data_[Si64O128]
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 [Pmmm]
_cell_length_a [9.7487]
_cell_length_b [20.4862]
_cell_length_c [20.5982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [4113.7471]
_cell_formula_units_Z [64]
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 0.1635 0.4273 0.1041 1
Si Si1 8 0.1635 0.1050 0.4276 1
Si Si2 8 0.3526 0.3926 0.2080 1
Si Si3 8 0.3528 0.2098 0.3940 1
Si Si4 8 0.3540 0.1001 0.3132 1
Si Si5 8 0.3540 0.3124 0.0984 1
Si Si6 4 0.5000 0.0749 0.1883 1
Si Si7 4 0.5000 0.1871 0.0739 1
Si Si8 4 0.5000 0.3259 0.4230 1
Si Si9 4 0.5000 0.4224 0.3227 1
O O10 8 0.2200 0.4310 0.1791 1
O O11 8 0.2203 0.1803 0.4319 1
O O12 8 0.2358 0.0710 0.3631 1
O O13 8 0.2360 0.3628 0.0698 1
O O14 8 0.3440 0.3182 0.1781 1
O O15 8 0.3448 0.1801 0.3198 1
O O16 8 0.3599 0.3948 0.2869 1
O O17 8 0.3599 0.2890 0.3968 1
O O18 8 0.3602 0.2338 0.0810 1
O O19 8 0.3603 0.0831 0.2348 1
O O20 4 0.0000 0.1039 0.4141 1
O O21 4 0.0000 0.4139 0.1030 1
O O22 4 0.1930 0.5000 0.0720 1
O O23 4 0.1930 0.0727 0.5000 1
O O24 4 0.5000 0.0730 0.3421 1
O O25 4 0.5000 0.1280 0.1281 1
O O26 4 0.5000 0.1851 0.4261 1
O O27 4 0.5000 0.3419 0.0720 1
O O28 4 0.5000 0.4001 0.3974 1
O O29 4 0.5000 0.4252 0.1839 1
O O30 2 0.5000 0.0000 0.1597 1
O O31 2 0.5000 0.1568 0.0000 1
O O32 2 0.5000 0.3289 0.5000 1
O O33 2 0.5000 0.5000 0.3218 1
] | 5.36 | 0.137 | 0.6906 | 0.1179 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.