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 | Li2CdRh | data_[Li4Cd2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.8012]
_cell_length_b [10.7721]
_cell_length_c [15.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2CdRh]
_chemical_formula_sum '[Li4 Cd2 Rh2]'
_cell_volume [1465.4396]
_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 0.0000 0.2218 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.0000 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
] | 0.151 | 1.635 | 0.0879 | 0.5937 |
MP | La3AgSnSe7 | data_[La6Ag2Sn2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.9243]
_cell_length_b [10.9243]
_cell_length_c [6.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3AgSnSe7]
_chemical_formula_sum '[La6 Ag2 Sn2 Se14]'
_cell_volume [654.1947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.1334 0.7765 0.1175 1
Ag Ag1 2 0.0000 0.0000 0.0540 1
Sn Sn2 2 0.3333 0.6667 0.6994 1
Se Se3 6 0.0888 0.5138 0.8710 1
Se Se4 6 0.1034 0.8337 0.5929 1
Se Se5 2 0.3333 0.6667 0.3006 1
] | 1.3 | 0.0 | 0.3647 | 0.0 |
MP | La4CoO8 | data_[La8Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.3096]
_cell_length_b [12.7802]
_cell_length_c [5.3492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [La4CoO8]
_chemical_formula_sum '[La8 Co2 O16]'
_cell_volume [362.9783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.1346 0.0000 1
La La1 4 0.0000 0.3663 0.5000 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2481 0.0000 0.2616 1
O O4 4 0.0000 0.1616 0.5000 1
O O5 4 0.0000 0.3118 0.0000 1
] | 0.297 | 0.041 | 0.1437 | 0.0465 |
MP | Mn2Cu5P4(HO9)2 | data_[Mn2Cu5P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4287]
_cell_length_b [7.6334]
_cell_length_c [8.9829]
_cell_angle_alpha [108.4926]
_cell_angle_beta [95.6100]
_cell_angle_gamma [101.8577]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2Cu5P4(HO9)2]
_chemical_formula_sum '[Mn2 Cu5 P4 H2 O18]'
_cell_volume [340.1256]
_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 2 0.4520 0.7107 0.0198 1
Cu Cu1 2 0.2396 0.4700 0.3822 1
Cu Cu2 2 0.2721 0.1054 0.5035 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0017 0.7120 0.1971 1
P P5 2 0.3403 0.8440 0.7360 1
H H6 2 0.3338 0.4429 0.6536 1
O O7 2 0.0071 0.1319 0.6432 1
O O8 2 0.0966 0.6917 0.6376 1
O O9 2 0.1177 0.8054 0.0788 1
O O10 2 0.1788 0.5852 0.2204 1
O O11 2 0.2768 0.4069 0.8779 1
O O12 2 0.2793 0.0053 0.8752 1
O O13 2 0.3932 0.3808 0.5546 1
O O14 2 0.4680 0.9485 0.6291 1
O O15 2 0.4690 0.2489 0.1960 1
] | 0.195 | 0.012 | 0.1062 | 0.0176 |
MP | Sr3Tl2O6 | data_[Sr12Tl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.0228]
_cell_length_b [17.2329]
_cell_length_c [3.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Sr3Tl2O6]
_chemical_formula_sum '[Sr12 Tl8 O24]'
_cell_volume [731.0806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0963 0.8538 0.5000 1
Sr Sr1 4 0.1329 0.4590 0.5000 1
Sr Sr2 4 0.1747 0.2256 0.5000 1
Tl Tl3 4 0.0911 0.6473 0.0000 1
Tl Tl4 4 0.1319 0.0423 0.0000 1
O O5 4 0.0272 0.3303 0.5000 1
O O6 4 0.0613 0.1538 0.0000 1
O O7 4 0.1862 0.7613 0.0000 1
O O8 4 0.2130 0.9344 0.0000 1
O O9 4 0.2130 0.5965 0.5000 1
O O10 2 0.0000 0.0000 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 1.176 | 0.002 | 0.3452 | 0.0042 |
MP | Li4Ti2Mn3(Fe2O9)2 | data_[Li8Ti4Mn6Fe8O36]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.9978]
_cell_length_b [25.4608]
_cell_length_c [2.9352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti2Mn3(Fe2O9)2]
_chemical_formula_sum '[Li8 Ti4 Mn6 Fe8 O36]'
_cell_volume [672.4311]
_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 0.1931 0.9892 0.0000 1
Li Li1 4 0.1976 0.2050 0.0000 1
Ti Ti2 4 0.0029 0.1019 0.0000 1
Mn Mn3 4 0.1462 0.8072 0.5000 1
Mn Mn4 2 0.0000 0.5000 0.0000 1
Fe Fe5 4 0.0207 0.3041 0.0000 1
Fe Fe6 4 0.1389 0.5890 0.5000 1
O O7 4 0.0033 0.4249 0.0000 1
O O8 4 0.0464 0.1583 0.5000 1
O O9 4 0.0627 0.9408 0.5000 1
O O10 4 0.0966 0.7604 0.0000 1
O O11 4 0.1020 0.6659 0.5000 1
O O12 4 0.1446 0.5050 0.5000 1
O O13 4 0.1547 0.2783 0.5000 1
O O14 4 0.1926 0.8535 0.0000 1
O O15 4 0.2031 0.0841 0.0000 1
] | 0.988 | 0.085 | 0.3127 | 0.082 |
MP | Li2Mn3F8 | data_[Li2Mn3F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3830]
_cell_length_b [5.8009]
_cell_length_c [6.1227]
_cell_angle_alpha [71.6838]
_cell_angle_beta [89.7973]
_cell_angle_gamma [63.2263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3F8]
_chemical_formula_sum '[Li2 Mn3 F8]'
_cell_volume [159.8822]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4390 0.0953 0.2523 1
Mn Mn1 2 0.2301 0.5375 0.6456 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
F F3 2 0.2123 0.2432 0.9478 1
F F4 2 0.2157 0.2713 0.4573 1
F F5 2 0.2848 0.7772 0.8122 1
F F6 2 0.3189 0.7634 0.3194 1
] | 3.14 | 0.025 | 0.5591 | 0.0315 |
MP | Ba3GdInS6 | data_[Ba18Gd6In6S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.2592]
_cell_length_b [12.2592]
_cell_length_c [13.9672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3GdInS6]
_chemical_formula_sum '[Ba18 Gd6 In6 S36]'
_cell_volume [1817.8722]
_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 0.3809 0.7500 1
Gd Gd1 6 0.0000 0.0000 0.2500 1
In In2 6 0.0000 0.0000 0.0000 1
S S3 36 0.0273 0.1831 0.8831 1
] | 1.95 | 0.012 | 0.4496 | 0.0176 |
MP | Li2VOF4 | data_[Li4V2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.7047]
_cell_length_b [10.2038]
_cell_length_c [5.3142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li4 V2 O2 F8]'
_cell_volume [188.8284]
_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 0.1412 0.9225 0.2708 1
Li Li1 2 0.1788 0.2489 0.3661 1
V V2 2 0.1804 0.5591 0.2758 1
O O3 2 0.3409 0.0676 0.6843 1
F F4 2 0.0473 0.1232 0.0798 1
F F5 2 0.0524 0.3908 0.1063 1
F F6 2 0.2268 0.7371 0.4540 1
F F7 2 0.2983 0.4515 0.6093 1
] | 2.049 | 0.008 | 0.4605 | 0.0128 |
MP | KBa3Ga5(Se5Cl)2 | data_[K1Ba3Ga5Se10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.7811]
_cell_length_b [8.7869]
_cell_length_c [10.0486]
_cell_angle_alpha [64.2214]
_cell_angle_beta [64.3292]
_cell_angle_gamma [89.9794]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBa3Ga5(Se5Cl)2]
_chemical_formula_sum '[K1 Ba3 Ga5 Se10 Cl2]'
_cell_volume [612.1436]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5154 0.6472 0.2282 1
Ba Ba1 1 0.2561 0.1233 0.2290 1
Ba Ba2 1 0.3531 0.7457 0.7708 1
Ba Ba3 1 0.8747 0.4835 0.7714 1
Ga Ga4 1 0.4743 0.2643 0.6664 1
Ga Ga5 1 0.7385 0.1423 0.3298 1
Ga Ga6 1 0.8589 0.0705 0.6692 1
Ga Ga7 1 0.9289 0.5284 0.3319 1
Ga Ga8 1 0.9978 0.9985 0.0013 1
Se Se9 1 0.0710 0.3480 0.4841 1
Se Se10 1 0.1390 0.8073 0.1460 1
Se Se11 1 0.1936 0.2854 0.8539 1
Se Se12 1 0.4447 0.1633 0.4855 1
Se Se13 1 0.5699 0.0706 0.8575 1
Se Se14 1 0.6518 0.5559 0.5183 1
Se Se15 1 0.7139 0.0494 0.1451 1
Se Se16 1 0.8330 0.9283 0.5163 1
Se Se17 1 0.9330 0.4276 0.1418 1
Se Se18 1 0.9568 0.8619 0.8506 1
Cl Cl19 1 0.2460 0.7504 0.5041 1
Cl Cl20 1 0.4995 0.4983 0.9985 1
] | 2.214 | 0.018 | 0.4778 | 0.0243 |
MP | Al11AgO17 | data_[Al44Ag4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [22.7530]
_cell_length_b [9.7928]
_cell_length_c [5.6572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Al11AgO17]
_chemical_formula_sum '[Al44 Ag4 O68]'
_cell_volume [1260.5065]
_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
[
Al Al0 8 0.0249 0.1666 0.5001 1
Al Al1 8 0.1069 0.4165 0.2494 1
Al Al2 8 0.1075 0.1674 0.9996 1
Al Al3 8 0.1075 0.4162 0.7508 1
Al Al4 8 0.1758 0.1671 0.5013 1
Al Al5 4 0.0000 0.0000 0.0003 1
Ag Ag6 4 0.2500 0.3524 0.0572 1
O O7 8 0.0499 0.3428 0.4997 1
O O8 8 0.0499 0.0784 0.7641 1
O O9 8 0.0501 0.0786 0.2360 1
O O10 8 0.0555 0.3334 0.0003 1
O O11 8 0.1418 0.4999 0.4997 1
O O12 8 0.1457 0.2514 0.7543 1
O O13 8 0.1464 0.2521 0.2452 1
O O14 8 0.1464 0.4965 0.0008 1
O O15 4 0.2500 0.1656 0.4969 1
] | 3.197 | 0.024 | 0.5634 | 0.0305 |
MP | Li2NbV(PO5)2 | data_[Li8Nb4V4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.7796]
_cell_length_b [6.4320]
_cell_length_c [10.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2NbV(PO5)2]
_chemical_formula_sum '[Li8 Nb4 V4 P8 O40]'
_cell_volume [900.7312]
_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 0.1130 0.8244 0.1044 1
Li Li1 4 0.1819 0.2465 0.8131 1
Nb Nb2 4 0.1362 0.0024 0.4996 1
V V3 4 0.2458 0.2530 0.2469 1
P P4 4 0.0036 0.8549 0.7552 1
P P5 4 0.1876 0.5020 0.4999 1
O O6 4 0.0049 0.0144 0.3750 1
O O7 4 0.0112 0.0132 0.6459 1
O O8 4 0.0927 0.2860 0.2380 1
O O9 4 0.1006 0.7137 0.7597 1
O O10 4 0.1138 0.3134 0.5127 1
O O11 4 0.1151 0.6937 0.4929 1
O O12 4 0.2318 0.0113 0.3703 1
O O13 4 0.2332 0.9905 0.6271 1
O O14 4 0.2382 0.0126 0.1120 1
O O15 4 0.2454 0.9875 0.8827 1
] | 2.137 | 0.072 | 0.4699 | 0.0722 |
MP | Mn2V2PbO10 | data_[Mn4V4Pb2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4914]
_cell_length_b [5.9890]
_cell_length_c [8.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn2V2PbO10]
_chemical_formula_sum '[Mn4 V4 Pb2 O20]'
_cell_volume [412.0271]
_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 0.2500 0.2500 0.5000 1
V V1 4 0.0747 0.5000 0.7658 1
Pb Pb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0458 0.2636 0.2696 1
O O4 4 0.1757 0.5000 0.6158 1
O O5 4 0.1809 0.0000 0.5844 1
O O6 4 0.2119 0.5000 0.9835 1
] | 0.9 | 0.11 | 0.2961 | 0.0999 |
MP | BH5CN2 | data_[B4H20C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [Pna2_1]
_cell_length_a [7.9797]
_cell_length_b [6.5429]
_cell_length_c [7.0608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BH5CN2]
_chemical_formula_sum '[B4 H20 C4 N8]'
_cell_volume [368.6473]
_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
[
B B0 4 0.2215 0.3787 0.6566 1
H H1 4 0.0585 0.8652 0.3432 1
H H2 4 0.1225 0.1026 0.2933 1
H H3 4 0.1670 0.2085 0.6876 1
H H4 4 0.1979 0.8819 0.0111 1
H H5 4 0.2247 0.9592 0.4528 1
C C6 4 0.0716 0.5339 0.6372 1
N N7 4 0.0394 0.3508 0.1208 1
N N8 4 0.1622 0.9564 0.3254 1
] | 5.47 | 0.197 | 0.6957 | 0.1543 |
MP | KGd2CuSe4 | data_[K4Gd8Cu4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1661]
_cell_length_b [14.2132]
_cell_length_c [14.5061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KGd2CuSe4]
_chemical_formula_sum '[K4 Gd8 Cu4 Se16]'
_cell_volume [858.9492]
_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 0.1114 0.2500 1
Gd Gd1 8 0.0000 0.3654 0.0644 1
Cu Cu2 4 0.0000 0.1600 0.7500 1
Se Se3 8 0.0000 0.2655 0.6132 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.4353 0.2500 1
] | 0.8 | 0.0 | 0.276 | 0.0 |
MP | H24PtC8(NF3)2 | data_[H48Pt2C16N4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.2007]
_cell_length_b [8.2007]
_cell_length_c [11.5682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [H24PtC8(NF3)2]
_chemical_formula_sum '[H48 Pt2 C16 N4 F12]'
_cell_volume [777.9869]
_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
[
H H0 16 0.0437 0.7533 0.2688 1
H H1 16 0.0732 0.3394 0.3832 1
H H2 16 0.1251 0.3567 0.8744 1
Pt Pt3 2 0.0000 0.0000 0.0000 1
C C4 16 0.0313 0.6463 0.6752 1
N N5 4 0.0000 0.5000 0.2500 1
F F6 8 0.1297 0.7966 0.0000 1
F F7 4 0.0000 0.0000 0.1710 1
] | 2.868 | 0.206 | 0.5376 | 0.1594 |
MP | Pr4Si4N7ClO3 | data_[Pr16Si16N28Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
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 [P2_12_12_1]
_cell_length_a [10.4231]
_cell_length_b [10.4952]
_cell_length_c [10.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Pr4Si4N7ClO3]
_chemical_formula_sum '[Pr16 Si16 N28 Cl4 O12]'
_cell_volume [1161.6979]
_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 4 0.0455 0.8161 0.6896 1
Pr Pr1 4 0.1063 0.1074 0.1013 1
Pr Pr2 4 0.1825 0.1876 0.4558 1
Pr Pr3 4 0.1923 0.4490 0.1780 1
Si Si4 4 0.0724 0.5710 0.9290 1
Si Si5 4 0.0817 0.7415 0.1950 1
Si Si6 4 0.1954 0.0825 0.7436 1
Si Si7 4 0.2463 0.3021 0.9229 1
N N8 4 0.0520 0.6332 0.0772 1
N N9 4 0.0777 0.0551 0.6345 1
N N10 4 0.1309 0.6515 0.3225 1
N N11 4 0.1341 0.4219 0.9459 1
N N12 4 0.1498 0.1758 0.8677 1
N N13 4 0.1754 0.8692 0.1504 1
N N14 4 0.2136 0.7421 0.5736 1
Cl Cl15 4 0.0748 0.4222 0.5711 1
O O16 4 0.0688 0.2857 0.2645 1
O O17 4 0.1658 0.6648 0.8413 1
O O18 4 0.2399 0.9345 0.7895 1
] | 3.112 | 0.0 | 0.5569 | 0.0 |
MP | Ba4Ti11O26 | data_[Ba4Ti11O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8581]
_cell_length_b [7.9201]
_cell_length_c [10.0455]
_cell_angle_alpha [76.1617]
_cell_angle_beta [67.0002]
_cell_angle_gamma [75.7026]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Ti11O26]
_chemical_formula_sum '[Ba4 Ti11 O26]'
_cell_volume [550.4952]
_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 0.1425 0.8780 0.7633 1
Ba Ba1 1 0.3654 0.0958 0.2222 1
Ba Ba2 1 0.6529 0.8860 0.7649 1
Ba Ba3 1 0.8611 0.0930 0.2309 1
Ti Ti4 1 0.0174 0.4762 0.2297 1
Ti Ti5 1 0.1086 0.6659 0.4495 1
Ti Ti6 1 0.2266 0.2509 0.8937 1
Ti Ti7 1 0.2624 0.7671 0.0934 1
Ti Ti8 1 0.3744 0.3452 0.5652 1
Ti Ti9 1 0.4880 0.5071 0.7767 1
Ti Ti10 1 0.5141 0.4777 0.2298 1
Ti Ti11 1 0.6136 0.6633 0.4412 1
Ti Ti12 1 0.7530 0.2439 0.8996 1
Ti Ti13 1 0.7666 0.7602 0.0849 1
Ti Ti14 1 0.8880 0.3461 0.5673 1
O O15 1 0.0068 0.7926 0.5876 1
O O16 1 0.0122 0.7283 0.1165 1
O O17 1 0.1157 0.3387 0.0866 1
O O18 1 0.1224 0.4021 0.5538 1
O O19 1 0.1452 0.8491 0.2863 1
O O20 1 0.2545 0.5112 0.2343 1
O O21 1 0.2631 0.4654 0.7585 1
O O22 1 0.2633 0.9962 1.0000 1
O O23 1 0.3551 0.1449 0.7047 1
O O24 1 0.3790 0.6603 0.9134 1
O O25 1 0.3846 0.6000 0.4314 1
O O26 1 0.4832 0.2714 0.8957 1
O O27 1 0.4975 0.2674 0.3824 1
O O28 1 0.5065 0.7341 0.6211 1
O O29 1 0.5069 0.7241 0.1191 1
O O30 1 0.6139 0.3999 0.5716 1
O O31 1 0.6277 0.3436 0.0860 1
O O32 1 0.6280 0.8625 0.3110 1
O O33 1 0.7280 0.0084 0.0106 1
O O34 1 0.7454 0.4656 0.7577 1
O O35 1 0.7478 0.5272 0.2415 1
O O36 1 0.8665 0.1458 0.7064 1
O O37 1 0.8678 0.6925 0.9169 1
O O38 1 0.8842 0.6004 0.4307 1
O O39 1 0.9860 0.2688 0.3820 1
O O40 1 0.9887 0.2269 0.9098 1
] | 2.531 | 0.022 | 0.5084 | 0.0285 |
MP | RbHfMg30O31 | data_[Rb1Hf1Mg30O31]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.6787]
_cell_length_b [8.6811]
_cell_length_c [8.6557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbHfMg30O31]
_chemical_formula_sum '[Rb1 Hf1 Mg30 O31]'
_cell_volume [652.1256]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0026 1
Hf Hf1 1 0.0000 0.5000 0.0217 1
Mg Mg2 4 0.2522 0.2493 0.5004 1
Mg Mg3 4 0.2606 0.2467 0.9988 1
Mg Mg4 2 0.0000 0.2424 0.2630 1
Mg Mg5 2 0.0000 0.2496 0.7424 1
Mg Mg6 2 0.2515 0.5000 0.7473 1
Mg Mg7 2 0.2537 0.0000 0.7458 1
Mg Mg8 2 0.2566 0.0000 0.2548 1
Mg Mg9 2 0.2582 0.5000 0.2538 1
Mg Mg10 2 0.5000 0.2475 0.2516 1
Mg Mg11 2 0.5000 0.2495 0.7477 1
Mg Mg12 1 0.0000 0.0000 0.5022 1
Mg Mg13 1 0.0000 0.5000 0.5014 1
Mg Mg14 1 0.5000 0.0000 0.5007 1
Mg Mg15 1 0.5000 0.0000 0.9989 1
Mg Mg16 1 0.5000 0.5000 0.5017 1
Mg Mg17 1 0.5000 0.5000 0.9966 1
O O18 4 0.2500 0.2494 0.7497 1
O O19 4 0.2524 0.2456 0.2494 1
O O20 2 0.0000 0.2574 0.5004 1
O O21 2 0.0000 0.2746 0.9920 1
O O22 2 0.2521 0.5000 0.5004 1
O O23 2 0.2559 0.0000 0.5006 1
O O24 2 0.2559 0.5000 0.9940 1
O O25 2 0.2795 0.0000 0.9985 1
O O26 2 0.5000 0.2527 0.4999 1
O O27 2 0.5000 0.2569 0.9990 1
O O28 1 0.0000 0.0000 0.2816 1
O O29 1 0.0000 0.0000 0.7223 1
O O30 1 0.0000 0.5000 0.7475 1
O O31 1 0.5000 0.0000 0.2559 1
O O32 1 0.5000 0.0000 0.7438 1
O O33 1 0.5000 0.5000 0.2505 1
O O34 1 0.5000 0.5000 0.7473 1
] | 0.584 | 0.13 | 0.2268 | 0.1133 |
MP | Sn2H12C4Cl2O | data_[Sn8H48C16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [7.4853]
_cell_length_b [19.4880]
_cell_length_c [9.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H12C4Cl2O]
_chemical_formula_sum '[Sn8 H48 C16 Cl8 O4]'
_cell_volume [1274.0588]
_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 0.4160 0.1583 0.3448 1
Sn Sn1 4 0.4788 0.0373 0.6587 1
H H2 4 0.0413 0.1452 0.2887 1
H H3 4 0.0767 0.1837 0.1241 1
H H4 4 0.0969 0.2347 0.2904 1
H H5 4 0.0997 0.0302 0.5882 1
H H6 4 0.1652 0.5129 0.6425 1
H H7 4 0.1742 0.5958 0.7302 1
H H8 4 0.2082 0.5432 0.2045 1
H H9 4 0.2110 0.0391 0.7917 1
H H10 4 0.2274 0.6837 0.9707 1
H H11 4 0.2583 0.7182 0.1575 1
H H12 4 0.2677 0.5849 0.5778 1
H H13 4 0.3484 0.7360 0.5284 1
C C14 4 0.1195 0.1840 0.2493 1
C C15 4 0.2152 0.0122 0.6893 1
C C16 4 0.2468 0.5603 0.6768 1
C C17 4 0.3206 0.7135 0.0671 1
Cl Cl18 4 0.3804 0.1699 0.6328 1
Cl Cl19 4 0.4454 0.1140 0.1044 1
O O20 4 0.4596 0.0591 0.4336 1
] | 3.847 | 0.092 | 0.6082 | 0.0871 |
MP | Ca2HfO4 | data_[Ca8Hf4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.6934]
_cell_length_b [5.7634]
_cell_length_c [12.0254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca2HfO4]
_chemical_formula_sum '[Ca8 Hf4 O16]'
_cell_volume [394.5964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0180 0.0483 0.3459 1
Hf Hf1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0846 0.0386 0.8322 1
O O3 8 0.1925 0.1935 0.5288 1
] | 4.531 | 0.025 | 0.6486 | 0.0315 |
MP | Ba2ErTaO6 | data_[Ba8Er4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5000]
_cell_length_b [8.5000]
_cell_length_c [8.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ErTaO6]
_chemical_formula_sum '[Ba8 Er4 Ta4 O24]'
_cell_volume [614.1263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2370 1
] | 3.393 | 0.0 | 0.5777 | 0.0 |
MP | CsBeF3 | data_[Cs4Be4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.8891]
_cell_length_b [6.1302]
_cell_length_c [12.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsBeF3]
_chemical_formula_sum '[Cs4 Be4 F12]'
_cell_volume [388.9336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2383 0.7500 0.6007 1
Be Be1 4 0.1925 0.2500 0.8205 1
F F2 8 0.2417 0.0405 0.8821 1
F F3 4 0.1236 0.7500 0.2178 1
] | 6.644 | 0.0 | 0.745 | 0.0 |
MP | Ga2CuAgS4 | data_[Ga4Cu2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.5672]
_cell_length_b [5.5672]
_cell_length_c [10.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ga2CuAgS4]
_chemical_formula_sum '[Ga4 Cu2 Ag2 S8]'
_cell_volume [328.7327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Ag Ag3 2 0.0000 0.5000 0.7500 1
S S4 8 0.2310 0.2665 0.3829 1
] | 0.718 | 0.013 | 0.2583 | 0.0188 |
MP | K2S2O7 | data_[K8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6797]
_cell_length_b [7.4590]
_cell_length_c [7.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2S2O7]
_chemical_formula_sum '[K8 S8 O28]'
_cell_volume [701.5647]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1461 0.3447 0.8509 1
S S1 8 0.1013 0.1855 0.3563 1
O O2 8 0.0573 0.2891 0.5030 1
O O3 8 0.1495 0.2997 0.2213 1
O O4 8 0.1655 0.0326 0.4119 1
O O5 4 0.0000 0.0818 0.2500 1
] | 5.219 | 0.0 | 0.6839 | 0.0 |
MP | Dy2GeO5 | data_[Dy16Ge8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9837]
_cell_length_b [6.9026]
_cell_length_c [10.5563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2GeO5]
_chemical_formula_sum '[Dy16 Ge8 O40]'
_cell_volume [927.6360]
_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
[
Dy Dy0 8 0.0353 0.2418 0.9661 1
Dy Dy1 8 0.1379 0.1260 0.3379 1
Ge Ge2 8 0.1849 0.4058 0.8081 1
O O3 8 0.0164 0.0970 0.3967 1
O O4 8 0.0839 0.4930 0.6325 1
O O5 8 0.1171 0.2027 0.8246 1
O O6 8 0.1957 0.8455 0.6757 1
O O7 8 0.2047 0.4237 0.4448 1
] | 4.005 | 0.0 | 0.6181 | 0.0 |
MP | SrCrF5 | data_[Sr16Cr16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [14.7210]
_cell_length_b [14.7210]
_cell_length_c [7.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [SrCrF5]
_chemical_formula_sum '[Sr16 Cr16 F80]'
_cell_volume [1628.1202]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0485 0.7746 0.0211 1
Sr Sr1 8 0.0703 0.2452 0.5232 1
Cr Cr2 8 0.1648 0.6844 0.5205 1
Cr Cr3 4 0.0000 0.5000 0.0275 1
Cr Cr4 2 0.0000 0.0000 0.2827 1
Cr Cr5 2 0.0000 0.0000 0.7817 1
F F6 8 0.0404 0.1248 0.2727 1
F F7 8 0.0436 0.1239 0.7927 1
F F8 8 0.0467 0.6224 0.5288 1
F F9 8 0.0674 0.6134 0.0256 1
F F10 8 0.0947 0.2925 0.8473 1
F F11 8 0.0997 0.2885 0.1987 1
F F12 8 0.1030 0.7632 0.6921 1
F F13 8 0.1045 0.7577 0.3404 1
F F14 8 0.2267 0.7403 0.0150 1
F F15 4 0.0000 0.5000 0.2776 1
F F16 2 0.0000 0.0000 0.0317 1
F F17 2 0.0000 0.0000 0.5319 1
] | 3.03 | 0.007 | 0.5506 | 0.0115 |
MP | Tm2Te4O11 | data_[Tm8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.3932]
_cell_length_b [5.1262]
_cell_length_c [16.1957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2Te4O11]
_chemical_formula_sum '[Tm8 Te16 O44]'
_cell_volume [991.4599]
_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
[
Tm Tm0 8 0.1196 0.2494 0.0368 1
Te Te1 8 0.1223 0.2794 0.6977 1
Te Te2 8 0.1271 0.2825 0.3751 1
O O3 8 0.0239 0.4254 0.5943 1
O O4 8 0.0688 0.1034 0.4560 1
O O5 8 0.1492 0.0603 0.1660 1
O O6 8 0.2079 0.4523 0.9487 1
O O7 8 0.2470 0.4392 0.6272 1
O O8 4 0.0000 0.1443 0.7500 1
] | 3.225 | 0.003 | 0.5655 | 0.0058 |
MP | La5S4NO2 | data_[La20S16N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7411]
_cell_length_b [4.0971]
_cell_length_c [16.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La5S4NO2]
_chemical_formula_sum '[La20 S16 N4 O8]'
_cell_volume [1065.4881]
_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 0.0180 0.5000 0.1683 1
La La1 4 0.0785 0.5000 0.5927 1
La La2 4 0.1245 0.0000 0.0241 1
La La3 4 0.1406 0.0000 0.4143 1
La La4 4 0.2321 0.0000 0.7943 1
S S5 4 0.0458 0.0000 0.7156 1
S S6 4 0.1596 0.0000 0.2442 1
S S7 4 0.1775 0.5000 0.9008 1
S S8 4 0.2130 0.0000 0.5930 1
N N9 4 0.0727 0.5000 0.4503 1
O O10 4 0.0025 0.0000 0.9138 1
O O11 4 0.1394 0.5000 0.0965 1
] | 1.374 | 0.004 | 0.3758 | 0.0073 |
MP | Na2MgFeF7 | data_[Na8Mg4Fe4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2797]
_cell_length_b [10.4411]
_cell_length_c [7.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2MgFeF7]
_chemical_formula_sum '[Na8 Mg4 Fe4 F28]'
_cell_volume [572.0563]
_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 4 0.0000 0.0000 0.0000 1
Na Na1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.2500 0.2500 0.2500 1
Fe Fe3 4 0.0000 0.0000 0.5000 1
F F4 16 0.1976 0.1157 0.4328 1
F F5 8 0.0000 0.0927 0.7299 1
F F6 4 0.0000 0.2500 0.1535 1
] | 3.904 | 0.0 | 0.6118 | 0.0 |
MP | Rb2MgSi5O12 | data_[Rb16Mg8Si40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6348]
_cell_length_b [13.6584]
_cell_length_c [13.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2MgSi5O12]
_chemical_formula_sum '[Rb16 Mg8 Si40 O96]'
_cell_volume [2571.4454]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1003 0.6108 0.8911 1
Rb Rb1 8 0.1467 0.1530 0.1458 1
Mg Mg2 8 0.1314 0.1714 0.4351 1
Si Si3 8 0.0740 0.6268 0.1783 1
Si Si4 8 0.1041 0.1107 0.8601 1
Si Si5 8 0.1071 0.6568 0.6004 1
Si Si6 8 0.1412 0.6154 0.3840 1
Si Si7 8 0.1777 0.0780 0.6499 1
O O8 8 0.0169 0.6064 0.6616 1
O O9 8 0.0299 0.0983 0.3660 1
O O10 8 0.0634 0.6464 0.2965 1
O O11 8 0.0865 0.6561 0.4838 1
O O12 8 0.1128 0.1272 0.5675 1
O O13 8 0.1231 0.7278 0.1308 1
O O14 8 0.1279 0.1879 0.9422 1
O O15 8 0.1433 0.0034 0.8941 1
O O16 8 0.1561 0.1329 0.7542 1
O O17 8 0.1599 0.5421 0.1604 1
O O18 8 0.2028 0.5905 0.6297 1
O O19 8 0.2467 0.6600 0.3661 1
] | 4.193 | 0.017 | 0.6294 | 0.0232 |
MP | RbCrF3 | data_[Rb1Cr1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4143]
_cell_length_b [4.4143]
_cell_length_c [4.0986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbCrF3]
_chemical_formula_sum '[Rb1 Cr1 F3]'
_cell_volume [79.8671]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
F F2 2 0.0000 0.5000 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
] | 0.972 | 0.01 | 0.3097 | 0.0152 |
MP | KCrF4 | data_[K24Cr24F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0760]
_cell_length_b [7.5843]
_cell_length_c [18.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCrF4]
_chemical_formula_sum '[K24 Cr24 F96]'
_cell_volume [2281.2778]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0393 0.2500 0.9768 1
K K1 4 0.0406 0.2500 0.7853 1
K K2 4 0.0432 0.7500 0.4684 1
K K3 4 0.0698 0.2500 0.3201 1
K K4 4 0.1009 0.7500 0.8343 1
K K5 4 0.2181 0.7500 0.2898 1
Cr Cr6 8 0.1318 0.0007 0.1310 1
Cr Cr7 8 0.1359 0.5020 0.6262 1
Cr Cr8 8 0.2472 0.0010 0.9530 1
F F9 8 0.0194 0.0385 0.1009 1
F F10 8 0.0268 0.5426 0.5906 1
F F11 8 0.0969 0.5410 0.2265 1
F F12 8 0.1010 0.5397 0.7220 1
F F13 8 0.1636 0.0416 0.0300 1
F F14 8 0.1637 0.0579 0.8842 1
F F15 8 0.1680 0.0520 0.5263 1
F F16 8 0.1721 0.0196 0.3802 1
F F17 8 0.2484 0.5488 0.1600 1
F F18 4 0.1062 0.2500 0.6403 1
F F19 4 0.1139 0.7500 0.1064 1
F F20 4 0.1477 0.2500 0.1548 1
F F21 4 0.1665 0.7500 0.6112 1
F F22 4 0.2133 0.7500 0.9475 1
F F23 4 0.2188 0.7500 0.4608 1
] | 2.923 | 0.0 | 0.5421 | 0.0 |
MP | BaNdNiSbO6 | data_[Ba2Nd2Ni2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.7256]
_cell_length_b [5.7887]
_cell_length_c [9.8727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaNdNiSbO6]
_chemical_formula_sum '[Ba2 Nd2 Ni2 Sb2 O12]'
_cell_volume [266.6813]
_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 0.2484 0.2595 0.2494 1
Nd Nd1 2 0.7661 0.2044 0.7480 1
Ni Ni2 2 0.5026 0.2587 0.9994 1
Sb Sb3 2 0.0007 0.2559 0.5001 1
O O4 2 0.1519 0.4670 0.9510 1
O O5 2 0.2139 0.0083 0.4678 1
O O6 2 0.3432 0.2608 0.7421 1
O O7 2 0.7073 0.2160 0.2550 1
O O8 2 0.7683 0.4577 0.5485 1
O O9 2 0.7976 0.0054 0.5387 1
] | 2.824 | 0.076 | 0.5339 | 0.0752 |
MP | BaYAgSe3 | data_[Ba4Y4Ag4Se12]
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
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2969]
_cell_length_b [14.3423]
_cell_length_c [10.8131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaYAgSe3]
_chemical_formula_sum '[Ba4 Y4 Ag4 Se12]'
_cell_volume [666.3751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2488 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.4696 0.7500 1
Se Se3 8 0.0000 0.3645 0.5501 1
Se Se4 4 0.0000 0.0796 0.7500 1
] | 1.328 | 0.0 | 0.3689 | 0.0 |
MP | Mn5CoO12 | data_[Mn10Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0322]
_cell_length_b [8.7307]
_cell_length_c [9.6244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5CoO12]
_chemical_formula_sum '[Mn10 Co2 O24]'
_cell_volume [422.8413]
_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 0.0000 0.1666 0.5000 1
Mn Mn1 4 0.0000 0.3333 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Co Co3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1637 0.8360 0.9014 1
O O5 8 0.1665 0.3333 0.6004 1
O O6 4 0.1667 0.0000 0.6003 1
O O7 4 0.1723 0.5000 0.9017 1
] | 1.4 | 0.035 | 0.3796 | 0.0411 |
MP | RbTa(PO4)2 | data_[Rb2Ta2P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7513]
_cell_length_b [5.2857]
_cell_length_c [8.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTa(PO4)2]
_chemical_formula_sum '[Rb2 Ta2 P4 O16]'
_cell_volume [396.2934]
_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 2 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1436 0.5000 0.2987 1
O O3 8 0.0473 0.2633 0.3441 1
O O4 4 0.1808 0.5000 0.1316 1
O O5 4 0.2124 0.0000 0.5835 1
] | 3.349 | 0.0 | 0.5745 | 0.0 |
MP | MgAl2O4 | data_[Mg14Al28O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7491]
_cell_length_b [5.7725]
_cell_length_c [33.0855]
_cell_angle_alpha [85.2410]
_cell_angle_beta [85.0426]
_cell_angle_gamma [60.2111]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg14 Al28 O56]'
_cell_volume [948.3375]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0845 0.5994 0.7312 1
Mg Mg1 1 0.1423 0.1438 0.0714 1
Mg Mg2 1 0.1427 0.6433 0.0715 1
Mg Mg3 1 0.2275 0.7412 0.3031 1
Mg Mg4 1 0.2837 0.2899 0.6425 1
Mg Mg5 1 0.3706 0.8839 0.8749 1
Mg Mg6 1 0.4262 0.4324 0.2143 1
Mg Mg7 1 0.5132 0.0272 0.4459 1
Mg Mg8 1 0.5697 0.5751 0.7855 1
Mg Mg9 1 0.7127 0.7175 0.3570 1
Mg Mg10 1 0.7986 0.3137 0.5886 1
Mg Mg11 1 0.8575 0.8589 0.9284 1
Mg Mg12 1 0.9392 0.4555 0.1588 1
Mg Mg13 1 0.9983 0.0035 0.4998 1
Al Al14 1 0.0000 0.4998 0.0004 1
Al Al15 1 0.0605 0.5397 0.8397 1
Al Al16 1 0.0813 0.0671 0.7851 1
Al Al17 1 0.1427 0.6415 0.5729 1
Al Al18 1 0.2035 0.6817 0.4115 1
Al Al19 1 0.2235 0.2102 0.3566 1
Al Al20 1 0.2810 0.7809 0.6421 1
Al Al21 1 0.2822 0.7878 0.1447 1
Al Al22 1 0.3500 0.8263 0.9828 1
Al Al23 1 0.3637 0.3543 0.9281 1
Al Al24 1 0.4230 0.9252 0.2141 1
Al Al25 1 0.4285 0.9274 0.7156 1
Al Al26 1 0.4893 0.9672 0.5544 1
Al Al27 1 0.5096 0.4958 0.4994 1
Al Al28 1 0.5666 0.0670 0.7851 1
Al Al29 1 0.5708 0.0712 0.2873 1
Al Al30 1 0.6337 0.1165 0.1270 1
Al Al31 1 0.6431 0.6420 0.0719 1
Al Al32 1 0.6522 0.1678 0.0168 1
Al Al33 1 0.7096 0.2102 0.3566 1
Al Al34 1 0.7140 0.2128 0.8587 1
Al Al35 1 0.7749 0.2533 0.6971 1
Al Al36 1 0.7960 0.7809 0.6421 1
Al Al37 1 0.8555 0.3535 0.9279 1
Al Al38 1 0.8566 0.3568 0.4301 1
Al Al39 1 0.9175 0.3962 0.2687 1
Al Al40 1 0.9373 0.9242 0.2140 1
Al Al41 1 0.9952 0.4957 0.4994 1
O O42 1 0.0306 0.0464 0.3924 1
O O43 1 0.0372 0.5131 0.3931 1
O O44 1 0.0436 0.5194 0.8955 1
O O45 1 0.0987 0.6294 0.6731 1
O O46 1 0.1086 0.6395 0.1790 1
O O47 1 0.1197 0.0817 0.1806 1
O O48 1 0.1284 0.0846 0.6791 1
O O49 1 0.1412 0.2121 0.4647 1
O O50 1 0.1726 0.1909 0.9624 1
O O51 1 0.1836 0.6556 0.9639 1
O O52 1 0.1858 0.6614 0.4673 1
O O53 1 0.2411 0.7713 0.2447 1
O O54 1 0.2532 0.7832 0.7507 1
O O55 1 0.2623 0.2238 0.7519 1
O O56 1 0.2708 0.2274 0.2506 1
O O57 1 0.3036 0.3305 0.0318 1
O O58 1 0.3164 0.3319 0.5353 1
O O59 1 0.3228 0.7988 0.5360 1
O O60 1 0.3422 0.8095 0.0370 1
O O61 1 0.3843 0.9149 0.8165 1
O O62 1 0.3962 0.9262 0.3220 1
O O63 1 0.4056 0.3660 0.3230 1
O O64 1 0.4146 0.3699 0.8222 1
O O65 1 0.4273 0.4975 0.6076 1
O O66 1 0.4680 0.9475 0.1071 1
O O67 1 0.4694 0.4743 0.1081 1
O O68 1 0.4715 0.9470 0.6103 1
O O69 1 0.5274 0.0576 0.3874 1
O O70 1 0.5401 0.0691 0.8942 1
O O71 1 0.5497 0.5057 0.8955 1
O O72 1 0.5566 0.5132 0.3931 1
O O73 1 0.5686 0.6428 0.1792 1
O O74 1 0.6019 0.6177 0.6784 1
O O75 1 0.6080 0.0845 0.6791 1
O O76 1 0.6132 0.0902 0.1825 1
O O77 1 0.6719 0.1954 0.9620 1
O O78 1 0.6820 0.2120 0.4647 1
O O79 1 0.6913 0.6519 0.4657 1
O O80 1 0.7027 0.6519 0.9633 1
O O81 1 0.7127 0.7832 0.7507 1
O O82 1 0.7446 0.7606 0.2498 1
O O83 1 0.7512 0.2275 0.2505 1
O O84 1 0.7573 0.2325 0.7532 1
O O85 1 0.8131 0.3434 0.5302 1
O O86 1 0.8171 0.8123 0.0325 1
O O87 1 0.8177 0.3398 0.0335 1
O O88 1 0.8424 0.7988 0.5360 1
O O89 1 0.8554 0.9264 0.3220 1
O O90 1 0.8872 0.9041 0.8214 1
O O91 1 0.8934 0.3701 0.8222 1
O O92 1 0.9000 0.3757 0.3245 1
O O93 1 0.9436 0.4797 0.0999 1
O O94 1 0.9676 0.4974 0.6076 1
O O95 1 0.9768 0.9380 0.6087 1
O O96 1 0.9815 0.9570 0.1096 1
O O97 1 0.9968 0.0694 0.8940 1
] | 3.445 | 0.051 | 0.5814 | 0.0552 |
MP | SrEuTe2 | data_[Sr3Eu3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Eu 1.2000 1.8500 1.1985
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7196]
_cell_length_b [4.7196]
_cell_length_c [23.1147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrEuTe2]
_chemical_formula_sum '[Sr3 Eu3 Te6]'
_cell_volume [445.8932]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1
Eu Eu1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2508 1
] | 0.072 | 0.011 | 0.05 | 0.0164 |
MP | Li4MnV(WO6)2 | data_[Li4Mn1V1W2O12]
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
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 [5.0713]
_cell_length_b [5.3813]
_cell_length_c [7.6878]
_cell_angle_alpha [94.8104]
_cell_angle_beta [90.8569]
_cell_angle_gamma [90.1816]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4MnV(WO6)2]
_chemical_formula_sum '[Li4 Mn1 V1 W2 O12]'
_cell_volume [209.0372]
_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 0.4941 0.9098 0.2976 1
Li Li1 1 0.5110 0.9078 0.7785 1
Li Li2 1 0.9961 0.4469 0.7735 1
Li Li3 1 0.9970 0.4300 0.2930 1
Mn Mn4 1 0.4997 0.4992 0.4969 1
V V5 1 0.9947 0.9778 0.0258 1
W W6 1 0.0136 0.0035 0.5183 1
W W7 1 0.4910 0.4758 0.9970 1
O O8 1 0.1288 0.0206 0.7457 1
O O9 1 0.1788 0.3157 0.0533 1
O O10 1 0.1941 0.7068 0.4295 1
O O11 1 0.2980 0.8298 0.0584 1
O O12 1 0.3016 0.1974 0.4287 1
O O13 1 0.3788 0.5382 0.7671 1
O O14 1 0.6287 0.5340 0.2239 1
O O15 1 0.6939 0.8209 0.5458 1
O O16 1 0.6955 0.1992 0.9274 1
O O17 1 0.8088 0.7170 0.9321 1
O O18 1 0.8197 0.3152 0.5423 1
O O19 1 0.8759 0.0120 0.2363 1
] | 0.953 | 0.052 | 0.3062 | 0.056 |
MP | CaAl2SiO6 | data_[Ca4Al8Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.3343]
_cell_length_b [8.7513]
_cell_length_c [9.6969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CaAl2SiO6]
_chemical_formula_sum '[Ca4 Al8 Si4 O24]'
_cell_volume [436.4793]
_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 2 0.0000 0.0633 0.2500 1
Ca Ca1 2 0.5000 0.4420 0.2500 1
Al Al2 4 0.1761 0.3463 0.4663 1
Al Al3 2 0.0000 0.3472 0.7500 1
Al Al4 2 0.5000 0.1608 0.7500 1
Si Si5 4 0.3263 0.1521 0.0422 1
O O6 4 0.1325 0.2631 0.1056 1
O O7 4 0.1959 0.4803 0.8831 1
O O8 4 0.2374 0.1576 0.8642 1
O O9 4 0.2676 0.3229 0.6541 1
O O10 4 0.3057 0.0127 0.6178 1
O O11 4 0.3822 0.2248 0.3958 1
] | 4.606 | 0.017 | 0.6526 | 0.0232 |
MP | Li5Fe4P4O16F | data_[Li10Fe8P8O32F2]
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
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 [I-4]
_cell_length_a [11.1227]
_cell_length_b [11.1227]
_cell_length_c [5.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li5Fe4P4O16F]
_chemical_formula_sum '[Li10 Fe8 P8 O32 F2]'
_cell_volume [661.1083]
_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 8 0.0595 0.3883 0.0557 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 8 0.1184 0.8393 0.9661 1
P P3 8 0.0933 0.2548 0.5341 1
O O4 8 0.0397 0.2315 0.8059 1
O O5 8 0.0414 0.1627 0.3427 1
O O6 8 0.0597 0.3836 0.4487 1
O O7 8 0.2301 0.2388 0.5554 1
F F8 2 0.0000 0.0000 0.0000 1
] | 3.932 | 0.079 | 0.6135 | 0.0775 |
MP | Eu2MgWO6 | data_[Eu8Mg4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0069]
_cell_length_b [8.0069]
_cell_length_c [8.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Eu2MgWO6]
_chemical_formula_sum '[Eu8 Mg4 W4 O24]'
_cell_volume [513.3202]
_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
[
Eu Eu0 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2444 1
] | 0.279 | 0.019 | 0.1375 | 0.0254 |
MP | LiCuCO3 | data_[Li9Cu9C9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0513]
_cell_length_b [14.3712]
_cell_length_c [14.3738]
_cell_angle_alpha [60.0410]
_cell_angle_beta [89.5560]
_cell_angle_gamma [89.3205]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuCO3]
_chemical_formula_sum '[Li9 Cu9 C9 O27]'
_cell_volume [546.0497]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4550 0.5537 0.5652 1
Li Li1 1 0.4824 0.5642 0.8826 1
Li Li2 1 0.4883 0.5437 0.2025 1
Li Li3 1 0.4908 0.9057 0.2130 1
Li Li4 1 0.5033 0.2542 0.5439 1
Li Li5 1 0.5037 0.2019 0.2549 1
Li Li6 1 0.5109 0.2130 0.8821 1
Li Li7 1 0.5120 0.8814 0.9055 1
Li Li8 1 0.5561 0.8817 0.5535 1
Cu Cu9 1 0.0052 0.1139 0.1160 1
Cu Cu10 1 0.0103 0.4413 0.7924 1
Cu Cu11 1 0.0192 0.1157 0.7704 1
Cu Cu12 1 0.0385 0.1028 0.4647 1
Cu Cu13 1 0.0649 0.7912 0.7675 1
Cu Cu14 1 0.9397 0.7676 0.4418 1
Cu Cu15 1 0.9674 0.4643 0.4333 1
Cu Cu16 1 0.9805 0.4325 0.1038 1
Cu Cu17 1 0.9846 0.7703 0.1147 1
C C18 1 0.0013 0.6634 0.9920 1
C C19 1 0.0036 0.9999 0.0003 1
C C20 1 0.0096 0.9916 0.3452 1
C C21 1 0.4676 0.6671 0.3212 1
C C22 1 0.5052 0.3203 0.0132 1
C C23 1 0.5270 0.0121 0.6674 1
C C24 1 0.9899 0.3449 0.6642 1
C C25 1 0.9975 0.3331 0.3340 1
C C26 1 0.9976 0.6667 0.6672 1
O O27 1 0.0011 0.2464 0.3266 1
O O28 1 0.0014 0.9193 0.9828 1
O O29 1 0.0024 0.3258 0.4280 1
O O30 1 0.0075 0.5885 0.7664 1
O O31 1 0.0175 0.0977 0.9195 1
O O32 1 0.0418 0.3244 0.7631 1
O O33 1 0.0440 0.9720 0.4436 1
O O34 1 0.0449 0.0893 0.2657 1
O O35 1 0.0520 0.7653 0.6451 1
O O36 1 0.0606 0.7619 0.9133 1
O O37 1 0.4507 0.6672 0.4112 1
O O38 1 0.4740 0.5761 0.3209 1
O O39 1 0.4759 0.7583 0.2303 1
O O40 1 0.4976 0.3202 0.1042 1
O O41 1 0.5035 0.4105 0.9232 1
O O42 1 0.5109 0.0119 0.7586 1
O O43 1 0.5149 0.2292 0.0127 1
O O44 1 0.5156 0.1033 0.5764 1
O O45 1 0.5576 0.9223 0.6671 1
O O46 1 0.9366 0.9132 0.3254 1
O O47 1 0.9375 0.6465 0.5895 1
O O48 1 0.9664 0.6450 0.0899 1
O O49 1 0.9666 0.4438 0.5849 1
O O50 1 0.9672 0.2652 0.6458 1
O O51 1 0.9795 0.5840 0.9726 1
O O52 1 0.9895 0.4272 0.2474 1
O O53 1 0.9966 0.9825 0.0985 1
] | 1.6 | 0.087 | 0.4071 | 0.0835 |
MP | H9C3SN4O3 | data_[H18C6S2N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0938]
_cell_length_b [7.3777]
_cell_length_c [7.9530]
_cell_angle_alpha [111.3852]
_cell_angle_beta [90.8921]
_cell_angle_gamma [91.1465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3SN4O3]
_chemical_formula_sum '[H18 C6 S2 N8 O6]'
_cell_volume [387.3752]
_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
[
H H0 2 0.0735 0.5986 0.8677 1
H H1 2 0.1151 0.3478 0.4155 1
H H2 2 0.1365 0.4862 0.1483 1
H H3 2 0.1545 0.2649 0.5999 1
H H4 2 0.1774 0.1628 0.1363 1
H H5 2 0.2642 0.9241 0.0809 1
H H6 2 0.3008 0.8042 0.2820 1
H H7 2 0.3806 0.6980 0.6578 1
H H8 2 0.3916 0.6344 0.4221 1
C C9 2 0.2168 0.0790 0.3479 1
C C10 2 0.2911 0.9072 0.5607 1
C C11 2 0.4376 0.5513 0.9483 1
S S12 2 0.2458 0.0823 0.7592 1
N N13 2 0.1587 0.2459 0.4661 1
N N14 2 0.2268 0.0541 0.1747 1
N N15 2 0.2705 0.9252 0.3936 1
N N16 2 0.3533 0.7321 0.5458 1
O O17 2 0.0465 0.4214 0.2032 1
O O18 2 0.2853 0.6281 0.0253 1
O O19 2 0.4937 0.5520 0.7993 1
] | 3.08 | 0.061 | 0.5545 | 0.0635 |
MP | SrAgTeF | data_[Sr2Ag2Te2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3988]
_cell_length_b [4.3988]
_cell_length_c [9.7301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrAgTeF]
_chemical_formula_sum '[Sr2 Ag2 Te2 F2]'
_cell_volume [188.2737]
_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 0.0000 0.5000 0.8640 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.0000 0.5000 0.3021 1
F F3 2 0.0000 0.0000 0.0000 1
] | 1.285 | 0.0 | 0.3624 | 0.0 |
MP | V3CoNi2(PO4)6 | data_[V9Co3Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
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 [R3]
_cell_length_a [8.6082]
_cell_length_b [8.6082]
_cell_length_c [20.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3CoNi2(PO4)6]
_chemical_formula_sum '[V9 Co3 Ni6 P18 O72]'
_cell_volume [1315.1821]
_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
[
V V0 3 0.0000 0.0000 0.3575 1
V V1 3 0.0000 0.0000 0.6431 1
V V2 3 0.0000 0.0000 0.8584 1
Co Co3 3 0.0000 0.0000 0.1429 1
Ni Ni4 3 0.0000 0.0000 0.0019 1
Ni Ni5 3 0.0000 0.0000 0.5006 1
P P6 9 0.0015 0.7061 0.7501 1
P P7 9 0.0408 0.3741 0.9158 1
O O8 9 0.0030 0.8071 0.8121 1
O O9 9 0.0048 0.1951 0.3118 1
O O10 9 0.0169 0.8353 0.4243 1
O O11 9 0.0185 0.1831 0.9247 1
O O12 9 0.1364 0.4670 0.8537 1
O O13 9 0.1455 0.6755 0.3551 1
O O14 9 0.1682 0.6862 0.7407 1
O O15 9 0.1687 0.4856 0.2436 1
] | 0.063 | 0.034 | 0.0451 | 0.0402 |
MP | MgSO9 | data_[Mg1S1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8302]
_cell_length_b [6.1481]
_cell_length_c [6.6717]
_cell_angle_alpha [114.5810]
_cell_angle_beta [106.4577]
_cell_angle_gamma [94.2623]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgSO9]
_chemical_formula_sum '[Mg1 S1 O9]'
_cell_volume [168.5415]
_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 0.9790 0.6823 0.1314 1
S S1 1 0.6064 0.1134 0.8120 1
O O2 1 0.2412 0.8048 0.4551 1
O O3 1 0.2941 0.6319 0.8052 1
O O4 1 0.4045 0.6575 0.0123 1
O O5 1 0.5032 0.9959 0.5275 1
O O6 1 0.5331 0.4095 0.3640 1
O O7 1 0.7684 0.5062 0.3667 1
O O8 1 0.7946 0.8993 0.8339 1
O O9 1 0.8417 0.3313 0.8867 1
O O10 1 0.8954 0.9678 0.0817 1
] | 0.518 | 0.706 | 0.2099 | 0.3687 |
MP | TlP(HO2)2 | data_[Tl8P8H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6275]
_cell_length_b [9.1635]
_cell_length_c [15.1606]
_cell_angle_alpha [72.8147]
_cell_angle_beta [87.8341]
_cell_angle_gamma [89.4901]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlP(HO2)2]
_chemical_formula_sum '[Tl8 P8 H16 O32]'
_cell_volume [878.9899]
_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 2 0.2309 0.0588 0.3658 1
Tl Tl1 2 0.2537 0.5577 0.8770 1
Tl Tl2 2 0.2685 0.0696 0.8628 1
Tl Tl3 2 0.2825 0.5576 0.3755 1
P P4 2 0.2291 0.7071 0.1208 1
P P5 2 0.2325 0.6760 0.6221 1
P P6 2 0.2355 0.2007 0.1292 1
P P7 2 0.2417 0.1772 0.6240 1
H H8 2 0.0110 0.2358 0.0145 1
H H9 2 0.0225 0.2629 0.5094 1
H H10 2 0.2316 0.8979 0.1860 1
H H11 2 0.2464 0.4210 0.6855 1
H H12 2 0.2572 0.8755 0.6802 1
H H13 2 0.2587 0.4510 0.1836 1
H H14 2 0.4758 0.2513 0.0104 1
H H15 2 0.4785 0.2263 0.5075 1
O O16 2 0.0383 0.7518 0.5799 1
O O17 2 0.0391 0.6681 0.0777 1
O O18 2 0.0439 0.1621 0.0797 1
O O19 2 0.0647 0.2816 0.5710 1
O O20 2 0.1596 0.0230 0.6852 1
O O21 2 0.1633 0.7930 0.1945 1
O O22 2 0.1726 0.2989 0.1911 1
O O23 2 0.1811 0.5162 0.6972 1
O O24 2 0.3265 0.7723 0.6824 1
O O25 2 0.3297 0.5536 0.1819 1
O O26 2 0.3327 0.0485 0.1802 1
O O27 2 0.3482 0.2716 0.6765 1
O O28 2 0.3831 0.3029 0.0498 1
O O29 2 0.3862 0.8026 0.0521 1
O O30 2 0.3866 0.1386 0.5481 1
O O31 2 0.3903 0.6496 0.5521 1
] | 4.179 | 0.002 | 0.6285 | 0.0042 |
MP | Sr5Cr3O12F | data_[Sr10Cr6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1603]
_cell_length_b [10.1603]
_cell_length_c [7.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5Cr3O12F]
_chemical_formula_sum '[Sr10 Cr6 O24 F2]'
_cell_volume [654.3279]
_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 6 0.0008 0.7612 0.7500 1
Sr Sr1 4 0.3333 0.6667 0.5012 1
Cr Cr2 6 0.0305 0.6253 0.2500 1
O O3 12 0.0919 0.7438 0.0626 1
O O4 6 0.1300 0.5283 0.2500 1
O O5 6 0.1645 0.4818 0.7500 1
F F6 2 0.0000 0.0000 0.0000 1
] | 1.071 | 0.034 | 0.3275 | 0.0402 |
MP | Sr3SbI3 | data_[Sr24Sb8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [13.4879]
_cell_length_b [13.4879]
_cell_length_c [13.4879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Sr3SbI3]
_chemical_formula_sum '[Sr24 Sb8 I24]'
_cell_volume [2453.7663]
_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
[
Sr Sr0 24 0.1171 0.3671 0.1250 1
Sb Sb1 8 0.1250 0.1250 0.1250 1
I I2 24 0.1236 0.1264 0.6250 1
] | 1.479 | 0.0 | 0.3907 | 0.0 |
MP | Li(CoO2)2 | data_[Li8Co16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0577]
_cell_length_b [8.0678]
_cell_length_c [8.0659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li(CoO2)2]
_chemical_formula_sum '[Li8 Co16 O32]'
_cell_volume [524.3432]
_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 4 0.0006 0.9985 0.2544 1
Li Li1 4 0.2480 0.2521 0.9996 1
Co Co2 8 0.1246 0.6224 0.1274 1
Co Co3 4 0.1240 0.1252 0.6253 1
Co Co4 4 0.3755 0.8756 0.1252 1
O O5 8 0.1084 0.1115 0.8643 1
O O6 8 0.1091 0.8860 0.6418 1
O O7 8 0.1426 0.6374 0.8896 1
O O8 8 0.3647 0.8619 0.8921 1
] | 0.666 | 0.0 | 0.2465 | 0.0 |
MP | CsSO3F | data_[Cs4S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9082]
_cell_length_b [8.2836]
_cell_length_c [8.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSO3F]
_chemical_formula_sum '[Cs4 S4 O12 F4]'
_cell_volume [490.8855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2764 0.6209 0.2817 1
S S1 4 0.2578 0.1169 0.2865 1
O O2 4 0.1738 0.0534 0.4007 1
O O3 4 0.3060 0.5026 0.6823 1
O O4 4 0.3939 0.2443 0.3610 1
F F5 4 0.0815 0.2143 0.1344 1
] | 5.164 | 0.0 | 0.6812 | 0.0 |
MP | PrMoO5 | data_[Pr4Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5349]
_cell_length_b [12.9416]
_cell_length_c [7.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrMoO5]
_chemical_formula_sum '[Pr4 Mo4 O20]'
_cell_volume [466.2790]
_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 4 0.3527 0.0576 0.7144 1
Mo Mo1 4 0.0931 0.1357 0.1482 1
O O2 4 0.0060 0.5715 0.1641 1
O O3 4 0.2077 0.2350 0.7147 1
O O4 4 0.2232 0.6493 0.5672 1
O O5 4 0.2919 0.0663 0.0388 1
O O6 4 0.4943 0.0775 0.4463 1
] | 0.123 | 0.123 | 0.0753 | 0.1087 |
MP | Ni6OF11 | data_[Ni6O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6978]
_cell_length_b [5.6339]
_cell_length_c [7.7891]
_cell_angle_alpha [86.4009]
_cell_angle_beta [89.6711]
_cell_angle_gamma [89.5741]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni6 O1 F11]'
_cell_volume [205.7364]
_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 0.0034 0.6656 0.3313 1
Ni Ni1 1 0.4976 0.1679 0.3348 1
Ni Ni2 1 0.4993 0.8323 0.6658 1
Ni Ni3 1 0.5112 0.4943 0.9966 1
Ni Ni4 1 0.9918 0.3345 0.6734 1
Ni Ni5 1 0.9944 0.0066 0.9988 1
O O6 1 0.8049 0.2963 0.8992 1
F F7 1 0.1926 0.3680 0.4391 1
F F8 1 0.1983 0.7027 0.0965 1
F F9 1 0.1988 0.0357 0.7676 1
F F10 1 0.3034 0.2034 0.1020 1
F F11 1 0.3038 0.8686 0.4335 1
F F12 1 0.3044 0.5351 0.7679 1
F F13 1 0.6948 0.4655 0.2332 1
F F14 1 0.6966 0.7978 0.8980 1
F F15 1 0.6971 0.1296 0.5652 1
F F16 1 0.8037 0.9647 0.2325 1
F F17 1 0.8040 0.6314 0.5647 1
] | 0.895 | 0.036 | 0.2951 | 0.042 |
MP | SiH12N2(O2F3)2 | data_[Si4H48N8O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
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 [13.5379]
_cell_length_b [7.4226]
_cell_length_c [10.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiH12N2(O2F3)2]
_chemical_formula_sum '[Si4 H48 N8 O16 F24]'
_cell_volume [841.2048]
_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
[
Si Si0 4 0.0000 0.1155 0.2500 1
H H1 8 0.0655 0.4977 0.9261 1
H H2 8 0.0665 0.2823 0.9259 1
H H3 8 0.1459 0.0628 0.6287 1
H H4 8 0.1854 0.4103 0.8720 1
H H5 8 0.2197 0.3939 0.1830 1
H H6 8 0.2325 0.3255 0.3454 1
N N7 8 0.2425 0.0746 0.6988 1
O O8 8 0.1199 0.3908 0.9634 1
O O9 8 0.2044 0.4067 0.7934 1
F F10 8 0.0043 0.2783 0.3690 1
F F11 8 0.0043 0.0505 0.8679 1
F F12 8 0.1602 0.1180 0.3689 1
] | 6.159 | 0.119 | 0.7257 | 0.106 |
MP | BaTeS4O9 | data_[Ba4Te4S16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0672]
_cell_length_b [5.3974]
_cell_length_c [21.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaTeS4O9]
_chemical_formula_sum '[Ba4 Te4 S16 O36]'
_cell_volume [1258.6428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1454 0.1705 0.9074 1
Te Te1 4 0.3961 0.5135 0.1878 1
S S2 4 0.1682 0.6378 0.0431 1
S S3 4 0.2848 0.5941 0.8186 1
S S4 4 0.3278 0.7008 0.6024 1
S S5 4 0.4647 0.7286 0.8605 1
O O6 4 0.0424 0.0713 0.7264 1
O O7 4 0.0693 0.6310 0.0791 1
O O8 4 0.0782 0.2192 0.6905 1
O O9 4 0.1427 0.6835 0.4903 1
O O10 4 0.2001 0.1092 0.5228 1
O O11 4 0.2096 0.7080 0.8608 1
O O12 4 0.2519 0.6792 0.7529 1
O O13 4 0.2841 0.1787 0.3247 1
O O14 4 0.4632 0.0783 0.9864 1
] | 0.557 | 0.733 | 0.22 | 0.3774 |
MP | Sm10S14O | data_[Sm80S112O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.9581]
_cell_length_b [14.9581]
_cell_length_c [19.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Sm10S14O]
_chemical_formula_sum '[Sm80 S112 O8]'
_cell_volume [4437.8677]
_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
[
Sm Sm0 32 0.0065 0.1319 0.9326 1
Sm Sm1 32 0.1276 0.2227 0.1718 1
Sm Sm2 16 0.1351 0.6351 0.5000 1
S S3 32 0.0248 0.6327 0.6210 1
S S4 32 0.0382 0.1797 0.2965 1
S S5 32 0.1558 0.1769 0.0316 1
S S6 16 0.1485 0.2500 0.8750 1
O O7 8 0.0000 0.0000 0.0000 1
] | 1.902 | 0.008 | 0.4441 | 0.0128 |
MP | Bi3O4F | data_[Bi12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4700]
_cell_length_b [3.5401]
_cell_length_c [10.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi3O4F]
_chemical_formula_sum '[Bi12 O16 F4]'
_cell_volume [567.5752]
_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
[
Bi Bi0 4 0.0859 0.0000 0.9416 1
Bi Bi1 4 0.1470 0.0000 0.4143 1
Bi Bi2 4 0.1977 0.5000 0.7573 1
O O3 4 0.1156 0.0000 0.7543 1
O O4 4 0.1173 0.5000 0.5237 1
O O5 4 0.1705 0.5000 0.0040 1
O O6 4 0.2435 0.5000 0.3769 1
F F7 4 0.0250 0.5000 0.1794 1
] | 2.173 | 0.097 | 0.4736 | 0.0907 |
MP | Ba2CePbO6 | data_[Ba6Ce3Pb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2433]
_cell_length_b [6.2433]
_cell_length_c [15.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2CePbO6]
_chemical_formula_sum '[Ba6 Ce3 Pb3 O18]'
_cell_volume [512.3062]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2499 1
Ce Ce1 3 -0.0000 0.0000 0.5000 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0020 0.4516 0.7496 1
] | 2.305 | 0.0 | 0.487 | 0.0 |
MP | SbC2O5 | data_[Sb4C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7410]
_cell_length_b [11.2287]
_cell_length_c [6.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbC2O5]
_chemical_formula_sum '[Sb4 C8 O20]'
_cell_volume [399.4567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1926 0.7500 0.0602 1
C C1 8 0.1079 0.0235 0.0626 1
O O2 8 0.1110 0.1322 0.1128 1
O O3 8 0.2329 0.0507 0.6055 1
O O4 4 0.0182 0.7500 0.3276 1
] | 0.061 | 0.224 | 0.044 | 0.1695 |
MP | NaCoO2 | data_[Na2Co2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9137]
_cell_length_b [2.9137]
_cell_length_c [10.5598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaCoO2]
_chemical_formula_sum '[Na2 Co2 O4]'
_cell_volume [77.6404]
_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 0.3333 0.6667 0.7500 1
Co Co1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.4054 1
] | 2.115 | 0.014 | 0.4676 | 0.0199 |
MP | Si | data_[Si106]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [10.1774]
_cell_length_b [10.1774]
_cell_length_c [24.2273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si106]'
_cell_volume [2509.4558]
_cell_formula_units_Z [106]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 16 0.1173 0.3195 0.2349 1
Si Si1 16 0.1221 0.2058 0.3886 1
Si Si2 16 0.1797 0.2547 0.8168 1
Si Si3 16 0.1832 0.3158 0.4713 1
Si Si4 8 0.0000 0.1300 0.8522 1
Si Si5 8 0.0000 0.1899 0.9461 1
Si Si6 8 0.0000 0.2356 0.6032 1
Si Si7 8 0.0000 0.3805 0.5244 1
Si Si8 8 0.0000 0.3838 0.6768 1
Si Si9 2 0.0000 0.0000 0.0000 1
] | 0.151 | 0.179 | 0.0879 | 0.1438 |
MP | AlAgO2 | data_[Al3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8979]
_cell_length_b [2.8979]
_cell_length_c [18.3877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlAgO2]
_chemical_formula_sum '[Al3 Ag3 O6]'
_cell_volume [133.7328]
_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
[
Al Al0 3 0.0000 0.0000 0.9980 1
Ag Ag1 3 0.0000 0.0000 0.1609 1
O O2 3 0.0000 0.0000 0.2802 1
O O3 3 0.0000 0.0000 0.7199 1
] | 1.062 | 0.081 | 0.3259 | 0.079 |
MP | K3ScF6 | data_[K12Sc4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0937]
_cell_length_b [9.0937]
_cell_length_c [9.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3ScF6]
_chemical_formula_sum '[K12 Sc4 F24]'
_cell_volume [751.9961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2232 1
] | 6.161 | 0.011 | 0.7258 | 0.0164 |
MP | H(CO)2 | data_[H4C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7588]
_cell_length_b [5.5874]
_cell_length_c [6.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [H(CO)2]
_chemical_formula_sum '[H4 C8 O8]'
_cell_volume [214.2653]
_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 2 0.4744 0.5000 0.4971 1
H H1 2 0.4818 0.0000 0.4560 1
C C2 2 0.0571 0.5000 0.8944 1
C C3 2 0.1540 0.5000 0.2081 1
C C4 2 0.3387 0.0000 0.7802 1
C C5 2 0.4445 0.0000 0.0975 1
O O6 2 0.1308 0.5000 0.7806 1
O O7 2 0.1487 0.0000 0.5226 1
O O8 2 0.3444 0.5000 0.4815 1
O O9 2 0.3658 0.0000 0.2112 1
] | 2.855 | 0.287 | 0.5365 | 0.2024 |
MP | S7(N3O4)2 | data_[S14N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [12.1491]
_cell_length_b [12.1491]
_cell_length_c [5.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [S7(N3O4)2]
_chemical_formula_sum '[S14 N12 O16]'
_cell_volume [763.2485]
_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
[
S S0 8 0.0380 0.2886 0.8843 1
S S1 4 0.2445 0.7446 0.2972 1
S S2 2 0.0000 0.5000 0.5965 1
N N3 8 0.1349 0.2097 0.7571 1
N N4 4 0.0787 0.4213 0.7921 1
O O5 8 0.0454 0.2806 0.1605 1
O O6 8 0.0627 0.7338 0.7526 1
] | 2.028 | 0.249 | 0.4582 | 0.1829 |
MP | Cs3CoCl5 | data_[Cs12Co4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.4722]
_cell_length_b [9.4722]
_cell_length_c [14.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3CoCl5]
_chemical_formula_sum '[Cs12 Co4 Cl20]'
_cell_volume [1309.8685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1687 0.6687 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Co Co2 4 0.0000 0.5000 0.2500 1
Cl Cl3 16 0.1346 0.3654 0.8436 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
] | 0.76 | 0.0 | 0.2675 | 0.0 |
MP | Na3ThP3O11 | data_[Na6Th2P6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
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 [6.5338]
_cell_length_b [8.8207]
_cell_length_c [9.0215]
_cell_angle_alpha [109.8061]
_cell_angle_beta [93.2781]
_cell_angle_gamma [103.6635]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3ThP3O11]
_chemical_formula_sum '[Na6 Th2 P6 O22]'
_cell_volume [469.9450]
_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 0.2955 0.5855 0.0350 1
Na Na1 2 0.3620 0.9907 0.1355 1
Na Na2 2 0.4003 0.1777 0.5622 1
Th Th3 2 0.0744 0.3334 0.2907 1
P P4 2 0.0922 0.7732 0.3587 1
P P5 2 0.1475 0.1392 0.8731 1
P P6 2 0.4078 0.6204 0.7013 1
O O7 2 0.0066 0.0339 0.1623 1
O O8 2 0.0472 0.7928 0.5276 1
O O9 2 0.0794 0.5912 0.2516 1
O O10 2 0.0829 0.2770 0.0059 1
O O11 2 0.1132 0.1838 0.7127 1
O O12 2 0.2301 0.5321 0.5522 1
O O13 2 0.2918 0.7231 0.8298 1
O O14 2 0.2966 0.8942 0.3526 1
O O15 2 0.3810 0.1478 0.8966 1
O O16 2 0.4036 0.2573 0.3350 1
O O17 2 0.4945 0.4990 0.2460 1
] | 4.978 | 0.001 | 0.672 | 0.0024 |
MP | Na4Zr2(SiO4)3 | data_[Na24Zr12Si18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.3200]
_cell_length_b [9.3200]
_cell_length_c [22.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na4Zr2(SiO4)3]
_chemical_formula_sum '[Na24 Zr12 Si18 O72]'
_cell_volume [1688.7787]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0336 0.3365 0.5856 1
Na Na1 6 0.0000 0.0000 0.4987 1
Zr Zr2 6 0.0000 0.0000 0.1446 1
Zr Zr3 6 0.0000 0.0000 0.3512 1
Si Si4 18 0.0008 0.2974 0.7476 1
O O5 18 0.0161 0.8135 0.1882 1
O O6 18 0.0180 0.1854 0.4137 1
O O7 18 0.1486 0.4666 0.4729 1
O O8 18 0.1677 0.4813 0.7487 1
] | 4.389 | 0.0 | 0.6407 | 0.0 |
MP | PdCl2 | data_[Pd2Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7901]
_cell_length_b [4.2800]
_cell_length_c [6.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PdCl2]
_chemical_formula_sum '[Pd2 Cl4]'
_cell_volume [153.2836]
_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
[
Pd Pd0 2 0.0000 0.0000 0.5000 1
Cl Cl1 4 0.2352 0.2442 0.3090 1
] | 0.88 | 0.002 | 0.2922 | 0.0042 |
MP | CeP3O14 | data_[Ce4P12O56]
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 [P2_12_12]
_cell_length_a [12.9264]
_cell_length_b [13.5312]
_cell_length_c [6.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [CeP3O14]
_chemical_formula_sum '[Ce4 P12 O56]'
_cell_volume [1169.6150]
_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
[
Ce Ce0 4 0.2309 0.2054 0.8066 1
P P1 4 0.0226 0.8113 0.0385 1
P P2 4 0.1525 0.1206 0.2902 1
P P3 4 0.1944 0.9535 0.0228 1
O O4 4 0.0330 0.1467 0.2367 1
O O5 4 0.0561 0.2154 0.8813 1
O O6 4 0.0759 0.5825 0.6471 1
O O7 4 0.0842 0.9060 0.9554 1
O O8 4 0.0890 0.5925 0.4661 1
O O9 4 0.0968 0.7318 0.1051 1
O O10 4 0.1575 0.3991 0.3587 1
O O11 4 0.1608 0.3377 0.4989 1
O O12 4 0.1632 0.1270 0.5118 1
O O13 4 0.1633 0.0053 0.2332 1
O O14 4 0.2216 0.0324 0.8740 1
O O15 4 0.2220 0.1817 0.1567 1
O O16 4 0.2277 0.8022 0.4471 1
O O17 4 0.2306 0.3713 0.9366 1
] | 0.466 | 0.351 | 0.1957 | 0.2329 |
MP | ZrCrCuS4 | data_[Zr4Cr4Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.1163]
_cell_length_b [12.4159]
_cell_length_c [6.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrCrCuS4]
_chemical_formula_sum '[Zr4 Cr4 Cu4 S16]'
_cell_volume [538.0239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2500 0.2500 0.5000 1
Cr Cr1 4 0.0000 0.2433 0.9960 1
Cu Cu2 2 0.0000 0.0000 0.3614 1
Cu Cu3 2 0.0000 0.5000 0.0299 1
S S4 8 0.2491 0.3661 0.8505 1
S S5 4 0.0000 0.1296 0.6699 1
S S6 4 0.0000 0.3638 0.3085 1
] | 0.474 | 0.152 | 0.1979 | 0.1274 |
MP | Ba3SrNb2O9 | data_[Ba6Sr2Nb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.1004]
_cell_length_b [6.1004]
_cell_length_c [16.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3SrNb2O9]
_chemical_formula_sum '[Ba6 Sr2 Nb4 O18]'
_cell_volume [519.2363]
_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 4 0.3333 0.6667 0.8729 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Sr Sr2 2 0.0000 0.0000 0.0000 1
Nb Nb3 4 0.3333 0.6667 0.1558 1
O O4 12 0.1724 0.3447 0.1023 1
O O5 6 0.0318 0.5159 0.2500 1
] | 3.244 | 0.016 | 0.5669 | 0.0221 |
MP | SrIrN2 | data_[Sr4Ir4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1011]
_cell_length_b [8.2975]
_cell_length_c [5.2975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrIrN2]
_chemical_formula_sum '[Sr4 Ir4 N8]'
_cell_volume [255.3997]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3220 0.5992 0.1529 1
Ir Ir1 4 0.1199 0.1432 0.0399 1
N N2 4 0.2169 0.5978 0.5993 1
N N3 4 0.2671 0.1817 0.4289 1
] | 0.039 | 0.302 | 0.031 | 0.2098 |
MP | CuAgS | data_[Cu4Ag4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9669]
_cell_length_b [6.8046]
_cell_length_c [8.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CuAgS]
_chemical_formula_sum '[Cu4 Ag4 S4]'
_cell_volume [228.2206]
_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
[
Cu Cu0 4 0.0000 0.4777 0.7500 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
S S2 4 0.0000 0.1836 0.2500 1
] | 0.263 | 0.024 | 0.1319 | 0.0305 |
MP | Fe4OF7 | data_[Fe8O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.3475]
_cell_length_b [6.9124]
_cell_length_c [6.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Fe4OF7]
_chemical_formula_sum '[Fe8 O2 F14]'
_cell_volume [300.4116]
_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 4 0.2297 0.5000 0.2413 1
Fe Fe1 2 0.0000 0.0000 0.2413 1
Fe Fe2 2 0.0000 0.5000 0.7719 1
O O3 2 0.0000 0.5000 0.0555 1
F F4 8 0.2463 0.2068 0.2492 1
F F5 2 0.0000 0.0000 0.5505 1
F F6 2 0.0000 0.0000 0.9351 1
F F7 2 0.0000 0.5000 0.4664 1
] | 0.803 | 0.082 | 0.2766 | 0.0798 |
MP | Ba2CdS3 | data_[Ba8Cd4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0680]
_cell_length_b [4.3956]
_cell_length_c [17.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CdS3]
_chemical_formula_sum '[Ba8 Cd4 S12]'
_cell_volume [697.7453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0806 0.7500 0.2159 1
Ba Ba1 4 0.2347 0.7500 0.9581 1
Cd Cd2 4 0.1211 0.7500 0.6312 1
S S3 4 0.0164 0.7500 0.4035 1
S S4 4 0.1217 0.2500 0.0723 1
S S5 4 0.1812 0.7500 0.7749 1
] | 2.089 | 0.0 | 0.4648 | 0.0 |
MP | Tb2Mo4O15 | data_[Tb4Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9552]
_cell_length_b [9.7470]
_cell_length_c [10.8400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb2Mo4O15]
_chemical_formula_sum '[Tb4 Mo8 O30]'
_cell_volume [709.8229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.2068 0.0235 0.2747 1
Mo Mo1 4 0.0804 0.7429 0.0100 1
Mo Mo2 4 0.3830 0.0942 0.8445 1
O O3 4 0.0274 0.1276 0.3992 1
O O4 4 0.1144 0.1663 0.1003 1
O O5 4 0.1272 0.0519 0.8151 1
O O6 4 0.2187 0.6499 0.9190 1
O O7 4 0.2412 0.6364 0.6165 1
O O8 4 0.3855 0.2240 0.3493 1
O O9 4 0.4558 0.0270 0.7109 1
O O10 2 0.5000 0.0000 0.0000 1
] | 3.331 | 0.0 | 0.5732 | 0.0 |
MP | Ba5Ce4ZrO15 | data_[Ba10Ce8Zr2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2248]
_cell_length_b [6.2311]
_cell_length_c [25.6303]
_cell_angle_alpha [83.1258]
_cell_angle_beta [83.1721]
_cell_angle_gamma [60.4517]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba5Ce4ZrO15]
_chemical_formula_sum '[Ba10 Ce8 Zr2 O30]'
_cell_volume [856.5469]
_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 0.0437 0.0569 0.3493 1
Ba Ba1 2 0.1555 0.1445 0.0492 1
Ba Ba2 2 0.2432 0.2553 0.7525 1
Ba Ba3 2 0.3567 0.3433 0.4499 1
Ba Ba4 2 0.4451 0.4570 0.1476 1
Ce Ce5 2 0.1011 0.1013 0.1970 1
Ce Ce6 2 0.2997 0.3000 0.6003 1
Ce Ce7 2 0.4004 0.4006 0.2990 1
Ce Ce8 1 0.0000 0.0000 0.5000 1
Ce Ce9 1 0.5000 0.5000 0.0000 1
Zr Zr10 2 0.1999 0.1994 0.9007 1
O O11 2 0.0276 0.5249 0.3417 1
O O12 2 0.0369 0.5149 0.8456 1
O O13 2 0.0755 0.2247 0.5500 1
O O14 2 0.1194 0.9927 0.8526 1
O O15 2 0.1599 0.6744 0.0576 1
O O16 2 0.1746 0.6741 0.5582 1
O O17 2 0.2221 0.7286 0.7434 1
O O18 2 0.2249 0.7314 0.2411 1
O O19 2 0.2857 0.4063 0.9487 1
O O20 2 0.3188 0.1776 0.2489 1
O O21 2 0.3643 0.8788 0.9554 1
O O22 2 0.3747 0.8743 0.4581 1
O O23 2 0.4266 0.9239 0.6422 1
O O24 2 0.4445 0.9224 0.1409 1
O O25 2 0.4752 0.6231 0.3498 1
] | 1.894 | 0.01 | 0.4432 | 0.0152 |
MP | LaBrO2 | data_[La2Br2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2567]
_cell_length_b [4.4837]
_cell_length_c [6.8814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaBrO2]
_chemical_formula_sum '[La2 Br2 O4]'
_cell_volume [155.4325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1927 0.2500 0.3455 1
Br Br1 2 0.2181 0.2500 0.9008 1
O O2 2 0.2479 0.7500 0.5443 1
O O3 2 0.3824 0.7500 0.3816 1
] | 3.301 | 0.245 | 0.5711 | 0.1808 |
MP | Gd4(SiS4)3 | data_[Gd16Si12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9692]
_cell_length_b [11.1028]
_cell_length_c [17.3967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd4(SiS4)3]
_chemical_formula_sum '[Gd16 Si12 S48]'
_cell_volume [1795.2492]
_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
[
Gd Gd0 4 0.0337 0.2400 0.7109 1
Gd Gd1 4 0.1827 0.6524 0.0596 1
Gd Gd2 4 0.4020 0.6237 0.8697 1
Gd Gd3 4 0.4862 0.0173 0.8753 1
Si Si4 4 0.1053 0.0532 0.3832 1
Si Si5 4 0.2394 0.6166 0.4392 1
Si Si6 4 0.4764 0.2154 0.2664 1
S S7 4 0.0257 0.2298 0.3731 1
S S8 4 0.0383 0.6532 0.4461 1
S S9 4 0.0490 0.0629 0.5938 1
S S10 4 0.1222 0.5206 0.7734 1
S S11 4 0.2359 0.6537 0.3175 1
S S12 4 0.3107 0.0252 0.4774 1
S S13 4 0.3152 0.0579 0.9720 1
S S14 4 0.3174 0.2238 0.8113 1
S S15 4 0.3422 0.6646 0.6890 1
S S16 4 0.3885 0.2126 0.1364 1
S S17 4 0.3994 0.7385 0.5134 1
S S18 4 0.4308 0.5436 0.1883 1
] | 1.244 | 0.069 | 0.3561 | 0.0698 |
MP | Cd4SnN4 | data_[Cd8Sn2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0780]
_cell_length_b [6.1083]
_cell_length_c [8.9375]
_cell_angle_alpha [72.3678]
_cell_angle_beta [79.2328]
_cell_angle_gamma [68.6034]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd4SnN4]
_chemical_formula_sum '[Cd8 Sn2 N8]'
_cell_volume [293.3453]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2466 0.7649 0.9970 1
Cd Cd1 2 0.2477 0.5010 0.4166 1
Cd Cd2 2 0.2565 0.9221 0.5883 1
Cd Cd3 2 0.2817 0.1626 0.2071 1
Sn Sn4 2 0.2772 0.3674 0.7873 1
N N5 2 0.0487 0.6658 0.6250 1
N N6 2 0.1478 0.1710 0.9927 1
N N7 2 0.4450 0.1448 0.6318 1
N N8 2 0.4757 0.4774 0.1885 1
] | 0.071 | 0.312 | 0.0495 | 0.2146 |
MP | Li3MnSiO5 | data_[Li12Mn4Si4O20]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4869]
_cell_length_b [15.8836]
_cell_length_c [5.0075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3MnSiO5]
_chemical_formula_sum '[Li12 Mn4 Si4 O20]'
_cell_volume [436.4119]
_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 0.1638 0.5905 0.9943 1
Li Li1 4 0.1642 0.0065 0.9992 1
Li Li2 4 0.1731 0.1973 0.0086 1
Mn Mn3 4 0.1716 0.8027 0.0075 1
Si Si4 4 0.1632 0.4020 0.0059 1
O O5 4 0.1199 0.6022 0.6034 1
O O6 4 0.1593 0.2042 0.5985 1
O O7 4 0.1704 0.3985 0.6688 1
O O8 4 0.1865 0.9848 0.6039 1
O O9 4 0.1898 0.8143 0.6051 1
] | 0.235 | 0.078 | 0.1216 | 0.0768 |
MP | Na2ZnGaF7 | data_[Na32Zn16Ga16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7102]
_cell_length_b [7.4250]
_cell_length_c [24.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2ZnGaF7]
_chemical_formula_sum '[Na32 Zn16 Ga16 F112]'
_cell_volume [2307.3120]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1262 0.0084 0.3782 1
Na Na1 8 0.2475 0.4519 0.7498 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2124 0.7500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.5000 1
Zn Zn6 8 0.1223 0.4914 0.8722 1
Zn Zn7 8 0.1264 0.2613 0.1258 1
Ga Ga8 8 0.1263 0.2367 0.6252 1
Ga Ga9 4 0.0000 0.2486 0.2500 1
Ga Ga10 4 0.2500 0.2500 0.0000 1
F F11 8 0.0137 0.2852 0.8587 1
F F12 8 0.0262 0.3308 0.4015 1
F F13 8 0.0716 0.0025 0.1091 1
F F14 8 0.0800 0.4428 0.2904 1
F F15 8 0.0812 0.0609 0.2905 1
F F16 8 0.0889 0.2760 0.5469 1
F F17 8 0.1112 0.2526 0.2065 1
F F18 8 0.1421 0.2764 0.0451 1
F F19 8 0.1632 0.4157 0.9532 1
F F20 8 0.1652 0.1924 0.7032 1
F F21 8 0.1705 0.0398 0.9683 1
F F22 8 0.1791 0.4777 0.6406 1
F F23 8 0.2218 0.3131 0.8451 1
F F24 8 0.2329 0.3077 0.3901 1
] | 4.144 | 0.0 | 0.6265 | 0.0 |
MP | Li4V5Fe3O16 | data_[Li4V5Fe3O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9010]
_cell_length_b [5.9517]
_cell_length_c [9.5457]
_cell_angle_alpha [89.3907]
_cell_angle_beta [89.1866]
_cell_angle_gamma [60.5564]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V5Fe3O16]
_chemical_formula_sum '[Li4 V5 Fe3 O16]'
_cell_volume [291.9246]
_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 0.0009 0.0071 0.4948 1
Li Li1 1 0.0066 0.9994 0.9947 1
Li Li2 1 0.3269 0.3299 0.3920 1
Li Li3 1 0.6582 0.6683 0.8967 1
V V4 1 0.1682 0.6576 0.7101 1
V V5 1 0.1706 0.1789 0.7197 1
V V6 1 0.3330 0.3343 0.9900 1
V V7 1 0.3465 0.8219 0.2211 1
V V8 1 0.6667 0.6671 0.4908 1
Fe Fe9 1 0.6657 0.1669 0.7128 1
Fe Fe10 1 0.8293 0.3402 0.2118 1
Fe Fe11 1 0.8310 0.8329 0.2106 1
O O12 1 0.0082 0.0073 0.8058 1
O O13 1 0.0143 0.9959 0.3054 1
O O14 1 0.0344 0.4743 0.8434 1
O O15 1 0.1718 0.6666 0.0974 1
O O16 1 0.1759 0.1741 0.0945 1
O O17 1 0.3322 0.3147 0.6025 1
O O18 1 0.3487 0.8227 0.5947 1
O O19 1 0.4724 0.4758 0.8460 1
O O20 1 0.4726 0.0403 0.8438 1
O O21 1 0.5094 0.5262 0.3441 1
O O22 1 0.5145 0.9583 0.3429 1
O O23 1 0.6460 0.6789 0.1044 1
O O24 1 0.6690 0.1701 0.0971 1
O O25 1 0.8385 0.3345 0.5962 1
O O26 1 0.8406 0.8296 0.5981 1
O O27 1 0.9478 0.5256 0.3464 1
] | 0.659 | 0.056 | 0.2449 | 0.0594 |
MP | RbUAsO9 | data_[Rb4U4As4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.2215]
_cell_length_b [16.6404]
_cell_length_c [10.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbUAsO9]
_chemical_formula_sum '[Rb4 U4 As4 O36]'
_cell_volume [880.7045]
_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 0.3924 0.2898 0.9891 1
U U1 2 0.5000 0.0614 0.2500 1
U U2 2 0.5000 0.4494 0.7500 1
As As3 2 0.0000 0.0029 0.7500 1
As As4 2 0.0000 0.4971 0.2500 1
O O5 4 0.1340 0.2957 0.1355 1
O O6 4 0.1704 0.4380 0.4406 1
O O7 4 0.1768 0.0639 0.9396 1
O O8 4 0.1856 0.1911 0.6151 1
O O9 4 0.2039 0.0592 0.2634 1
O O10 4 0.2110 0.4401 0.7737 1
O O11 4 0.2369 0.1859 0.5228 1
O O12 2 0.5000 0.0476 0.7500 1
O O13 2 0.5000 0.1753 0.2500 1
O O14 2 0.5000 0.3397 0.7500 1
O O15 2 0.5000 0.4397 0.2500 1
] | 0.324 | 0.439 | 0.1528 | 0.2713 |
MP | KPrF4 | data_[K4Pr4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3276]
_cell_length_b [3.8130]
_cell_length_c [15.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KPrF4]
_chemical_formula_sum '[K4 Pr4 F16]'
_cell_volume [382.4758]
_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 0.2213 0.2500 0.7027 1
Pr Pr1 4 0.2484 0.7500 0.9389 1
F F2 4 0.0055 0.2500 0.5583 1
F F3 4 0.0895 0.2500 0.3066 1
F F4 4 0.1035 0.2500 0.8653 1
F F5 4 0.1349 0.2500 0.0357 1
] | 7.133 | 0.0 | 0.7631 | 0.0 |
MP | Ni5P4(O8F)2 | data_[Ni20P16O64F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [Aea2]
_cell_length_a [9.8465]
_cell_length_b [18.2981]
_cell_length_c [8.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Ni5P4(O8F)2]
_chemical_formula_sum '[Ni20 P16 O64 F8]'
_cell_volume [1526.2360]
_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
[
Ni Ni0 8 0.0644 0.3279 0.7044 1
Ni Ni1 8 0.0791 0.3134 0.3361 1
Ni Ni2 4 0.0000 0.0000 0.9952 1
P P3 8 0.1490 0.2756 0.0314 1
P P4 8 0.2492 0.4703 0.2538 1
O O5 8 0.0200 0.1087 0.3622 1
O O6 8 0.0729 0.3486 0.0741 1
O O7 8 0.0960 0.2458 0.8710 1
O O8 8 0.1147 0.2264 0.1760 1
O O9 8 0.1385 0.0140 0.8246 1
O O10 8 0.1491 0.0084 0.1558 1
O O11 8 0.1936 0.2839 0.5244 1
O O12 8 0.2410 0.3894 0.7830 1
F F13 8 0.0209 0.3891 0.4993 1
] | 0.644 | 0.274 | 0.2414 | 0.1958 |
MP | Cs2NbAuF6 | data_[Cs8Nb4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0572]
_cell_length_b [10.0572]
_cell_length_c [10.0572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NbAuF6]
_chemical_formula_sum '[Cs8 Nb4 Au4 F24]'
_cell_volume [1017.2687]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.1927 1
] | 0.138 | 0.267 | 0.0822 | 0.1922 |
MP | CsBa2Nb3O10 | data_[Cs1Ba2Nb3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0291]
_cell_length_b [4.0291]
_cell_length_c [16.0699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsBa2Nb3O10]
_chemical_formula_sum '[Cs1 Ba2 Nb3 O10]'
_cell_volume [260.8672]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Ba Ba1 2 0.5000 0.5000 0.1439 1
Nb Nb2 2 0.0000 0.0000 0.2903 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2657 1
O O5 2 0.0000 0.0000 0.1245 1
O O6 2 0.0000 0.0000 0.4015 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.408 | 0.0 | 0.3807 | 0.0 |
MP | Ba2CoWO6 | data_[Ba4Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.7564]
_cell_length_b [5.7564]
_cell_length_c [8.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2CoWO6]
_chemical_formula_sum '[Ba4 Co2 W2 O12]'
_cell_volume [279.5540]
_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 4 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2415 0.7585 0.5000 1
O O4 4 0.0000 0.0000 0.2679 1
] | 1.843 | 0.011 | 0.4372 | 0.0164 |
MP | Na4SnH32(SeO4)4 | data_[Na8Sn2H64Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4965]
_cell_length_b [16.6137]
_cell_length_c [8.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na4SnH32(SeO4)4]
_chemical_formula_sum '[Na8 Sn2 H64 Se8 O32]'
_cell_volume [1244.5772]
_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 0.4699 0.6357 0.6823 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.5000 0.0000 0.0000 1
Sn Sn3 2 0.0625 0.2500 0.6454 1
H H4 4 0.0067 0.1416 0.2039 1
H H5 4 0.0193 0.1706 0.0349 1
H H6 4 0.0365 0.5615 0.3094 1
H H7 4 0.1592 0.6083 0.2188 1
H H8 4 0.1610 0.5895 0.5985 1
H H9 4 0.2064 0.5013 0.5681 1
H H10 4 0.2490 0.0140 0.8059 1
H H11 4 0.2492 0.1013 0.8804 1
H H12 4 0.2698 0.6395 0.9440 1
H H13 4 0.2929 0.0050 0.2519 1
H H14 4 0.3853 0.1392 0.5974 1
H H15 4 0.4245 0.6714 0.0233 1
H H16 4 0.4415 0.6688 0.3517 1
H H17 4 0.4480 0.5298 0.3231 1
H H18 2 0.1841 0.7500 0.6707 1
H H19 2 0.2685 0.7500 0.5169 1
H H20 2 0.2719 0.2500 0.2976 1
H H21 2 0.3376 0.2500 0.1345 1
Se Se22 4 0.1098 0.1284 0.4776 1
Se Se23 2 0.2205 0.7500 0.2543 1
Se Se24 2 0.2528 0.2500 0.8763 1
O O25 4 0.0395 0.6343 0.8996 1
O O26 4 0.1079 0.5550 0.2236 1
O O27 4 0.2415 0.5489 0.6277 1
O O28 4 0.2550 0.0433 0.9038 1
O O29 4 0.3855 0.6338 0.9456 1
O O30 4 0.4075 0.0151 0.2590 1
O O31 4 0.4988 0.1267 0.5925 1
O O32 2 0.2888 0.7500 0.6292 1
O O33 2 0.3703 0.2500 0.2430 1
] | 2.298 | 0.027 | 0.4863 | 0.0335 |
MP | CsZr(NO3)5 | data_[Cs4Zr4N20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7794]
_cell_length_b [11.9663]
_cell_length_c [16.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5746]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsZr(NO3)5]
_chemical_formula_sum '[Cs4 Zr4 N20 O60]'
_cell_volume [1376.9755]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3570 0.7374 0.5009 1
Zr Zr1 4 0.1936 0.0842 0.2281 1
N N2 4 0.0334 0.6449 0.1838 1
N N3 4 0.0748 0.0491 0.8947 1
N N4 4 0.2025 0.1867 0.7016 1
N N5 4 0.4309 0.0340 0.1413 1
N N6 4 0.4661 0.5224 0.8762 1
O O7 4 0.0050 0.5727 0.6902 1
O O8 4 0.0247 0.5475 0.4156 1
O O9 4 0.0827 0.6509 0.2711 1
O O10 4 0.1009 0.2479 0.1376 1
O O11 4 0.1303 0.6767 0.1447 1
O O12 4 0.1310 0.1020 0.3564 1
O O13 4 0.1843 0.1109 0.9502 1
O O14 4 0.2182 0.0869 0.6926 1
O O15 4 0.2887 0.2390 0.7779 1
O O16 4 0.3152 0.5737 0.8296 1
O O17 4 0.3361 0.5410 0.6639 1
O O18 4 0.4090 0.1338 0.1654 1
O O19 4 0.4126 0.0607 0.5559 1
O O20 4 0.4698 0.5113 0.3997 1
O O21 4 0.4799 0.0766 0.3451 1
] | 3.453 | 0.0 | 0.5819 | 0.0 |
MP | NaSr2LaTi4O12 | data_[Na1Sr2La1Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
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 [P-42m]
_cell_length_a [5.5413]
_cell_length_b [5.5413]
_cell_length_c [7.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [NaSr2LaTi4O12]
_chemical_formula_sum '[Na1 Sr2 La1 Ti4 O12]'
_cell_volume [242.1371]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Sr Sr2 1 0.5000 0.5000 0.5000 1
La La3 1 0.0000 0.0000 0.0000 1
Ti Ti4 4 0.0000 0.5000 0.2480 1
O O5 4 0.2169 0.2169 0.7535 1
O O6 4 0.2719 0.2719 0.2485 1
O O7 2 0.0000 0.5000 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.864 | 0.009 | 0.4397 | 0.014 |
MP | ErTa5Ag2O15 | data_[Er2Ta10Ag4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.5934]
_cell_length_b [12.5934]
_cell_length_c [3.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [ErTa5Ag2O15]
_chemical_formula_sum '[Er2 Ta10 Ag4 O30]'
_cell_volume [621.0938]
_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 2 0.0000 0.0000 0.5000 1
Ta Ta1 8 0.0786 0.7892 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.0000 1
Ag Ag3 4 0.1721 0.3279 0.5000 1
O O4 8 0.0008 0.3409 0.0000 1
O O5 8 0.0566 0.1296 0.0000 1
O O6 8 0.0797 0.8120 0.5000 1
O O7 4 0.2246 0.7246 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 2.508 | 0.063 | 0.5063 | 0.0651 |
MP | Li2CuCO4 | data_[Li8Cu4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9013]
_cell_length_b [5.0521]
_cell_length_c [10.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CuCO4]
_chemical_formula_sum '[Li8 Cu4 C4 O16]'
_cell_volume [369.1335]
_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 0.1165 0.1610 0.2912 1
Li Li1 4 0.2238 0.1759 0.5677 1
Cu Cu2 4 0.4625 0.6623 0.6783 1
C C3 4 0.1841 0.6739 0.4391 1
O O4 4 0.0596 0.6921 0.8595 1
O O5 4 0.2050 0.0763 0.9274 1
O O6 4 0.2859 0.6944 0.0318 1
O O7 4 0.3535 0.1550 0.2158 1
] | 0.108 | 0.105 | 0.0683 | 0.0964 |
MP | LiMnVO4 | data_[Li4Mn4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8587]
_cell_length_b [8.8393]
_cell_length_c [6.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnVO4]
_chemical_formula_sum '[Li4 Mn4 V4 O16]'
_cell_volume [332.9496]
_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 0.1621 0.7500 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
V V2 4 0.0000 0.1447 0.2500 1
O O3 8 0.0000 0.2562 0.0301 1
O O4 8 0.2389 0.0202 0.2500 1
] | 1.857 | 0.0 | 0.4389 | 0.0 |
MP | Li2LaAl | data_[Li4La2Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.9340]
_cell_length_b [12.3515]
_cell_length_c [17.3733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2LaAl]
_chemical_formula_sum '[Li4 La2 Al2]'
_cell_volume [2560.8702]
_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 0.2338 0.0000 0.0000 1
La La1 2 0.0000 0.5000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
] | 0.155 | 2.122 | 0.0896 | 0.6755 |
MP | TbCO4 | data_[Tb4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8940]
_cell_length_b [7.1694]
_cell_length_c [8.7782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TbCO4]
_chemical_formula_sum '[Tb4 C4 O16]'
_cell_volume [308.0040]
_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
[
Tb Tb0 4 0.0280 0.8781 0.3400 1
C C1 4 0.0072 0.9515 0.6751 1
O O2 4 0.0363 0.1920 0.3599 1
O O3 4 0.0418 0.5495 0.7065 1
O O4 4 0.1814 0.3830 0.9121 1
O O5 4 0.2373 0.0760 0.1343 1
] | 0.796 | 0.061 | 0.2751 | 0.0635 |
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