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 | UAgIO6 | data_[U16Ag16I16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3681]
_cell_length_b [8.1130]
_cell_length_c [21.9094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UAgIO6]
_chemical_formula_sum '[U16 Ag16 I16 O96]'
_cell_volume [2292.4186]
_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
[
U U0 4 0.0365 0.7364 0.4097 1
U U1 4 0.2231 0.0335 0.7187 1
U U2 4 0.2253 0.0048 0.2189 1
U U3 4 0.4680 0.2366 0.3780 1
Ag Ag4 4 0.0009 0.5182 0.7449 1
Ag Ag5 4 0.2611 0.7372 0.0896 1
Ag Ag6 4 0.2808 0.2287 0.0968 1
Ag Ag7 4 0.4944 0.0181 0.7431 1
I I8 4 0.0036 0.2325 0.3965 1
I I9 4 0.2786 0.0285 0.4569 1
I I10 4 0.2936 0.5385 0.4422 1
I I11 4 0.4378 0.7341 0.3555 1
O O12 4 0.0227 0.5263 0.6233 1
O O13 4 0.0356 0.0056 0.6139 1
O O14 4 0.0461 0.7217 0.4977 1
O O15 4 0.0481 0.7480 0.8298 1
O O16 4 0.0523 0.2151 0.3370 1
O O17 4 0.1374 0.2328 0.1626 1
O O18 4 0.1420 0.7382 0.1680 1
O O19 4 0.1736 0.0345 0.7792 1
O O20 4 0.1859 0.0081 0.2847 1
O O21 4 0.1862 0.5670 0.9760 1
O O22 4 0.2001 0.5792 0.4689 1
O O23 4 0.2682 0.5072 0.6526 1
O O24 4 0.2755 0.2341 0.4916 1
O O25 4 0.2792 0.0224 0.6600 1
O O26 4 0.2977 0.7396 0.4060 1
O O27 4 0.3089 0.7348 0.2672 1
O O28 4 0.3199 0.2371 0.2710 1
O O29 4 0.3979 0.5478 0.0380 1
O O30 4 0.3995 0.0029 0.8438 1
O O31 4 0.4025 0.2087 0.4280 1
O O32 4 0.4140 0.5541 0.5322 1
O O33 4 0.4173 0.5261 0.8291 1
O O34 4 0.4539 0.7374 0.6641 1
O O35 4 0.4762 0.2120 0.1787 1
] | 1.289 | 0.035 | 0.363 | 0.0411 |
MP | Nb4Ag2O11 | data_[Nb16Ag8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0175]
_cell_length_b [6.2395]
_cell_length_c [13.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Nb4Ag2O11]
_chemical_formula_sum '[Nb16 Ag8 O44]'
_cell_volume [864.4992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1808 0.4256 0.7495 1
Nb Nb1 4 0.2419 0.2422 0.4930 1
Nb Nb2 4 0.3192 0.0729 0.2493 1
Nb Nb3 4 0.4960 0.3782 0.7422 1
Ag Ag4 4 0.0789 0.2569 0.9862 1
Ag Ag5 4 0.4211 0.2562 0.0111 1
O O6 4 0.0012 0.4949 0.2519 1
O O7 4 0.0816 0.1405 0.4089 1
O O8 4 0.1218 0.1253 0.7501 1
O O9 4 0.1575 0.2519 0.2201 1
O O10 4 0.1627 0.4017 0.5958 1
O O11 4 0.2358 0.4902 0.9086 1
O O12 4 0.2687 0.0118 0.0960 1
O O13 4 0.3401 0.0900 0.4093 1
O O14 4 0.3441 0.2492 0.7812 1
O O15 4 0.3793 0.3725 0.2537 1
O O16 4 0.4203 0.3585 0.5929 1
] | 2.176 | 0.03 | 0.4739 | 0.0364 |
MP | OsC4(ClO2)2 | data_[Os2C8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
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 [P4_2/mnm]
_cell_length_a [6.0894]
_cell_length_b [6.0894]
_cell_length_c [12.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [OsC4(ClO2)2]
_chemical_formula_sum '[Os2 C8 Cl4 O8]'
_cell_volume [447.7180]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Os Os0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1606 0.8394 0.1162 1
Cl Cl2 4 0.2166 0.7834 0.5000 1
O O3 8 0.2490 0.2490 0.3139 1
] | 2.342 | 0.114 | 0.4906 | 0.1026 |
MP | Al2CoO4 | data_[Al12Co6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.7836]
_cell_length_b [5.7836]
_cell_length_c [14.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Al2CoO4]
_chemical_formula_sum '[Al12 Co6 O24]'
_cell_volume [411.2631]
_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
[
Al Al0 3 0.0045 0.5022 0.1262 1
Al Al1 3 0.1638 0.3276 0.7910 1
Al Al2 3 0.3349 0.1675 0.4577 1
Al Al3 1 0.0000 0.0000 0.6237 1
Al Al4 1 0.6667 0.3333 0.2914 1
Al Al5 1 0.6667 0.3333 0.9141 1
Co Co6 1 0.0000 0.0000 0.0029 1
Co Co7 1 0.0000 0.0000 0.2469 1
Co Co8 1 0.3333 0.6667 0.3344 1
Co Co9 1 0.3333 0.6667 0.5847 1
Co Co10 1 0.3333 0.6667 0.9605 1
Co Co11 1 0.6667 0.3333 0.6662 1
O O12 3 0.0057 0.5029 0.8659 1
O O13 3 0.1472 0.2944 0.5367 1
O O14 3 0.1794 0.3588 0.0553 1
O O15 3 0.2948 0.1474 0.7117 1
O O16 3 0.3775 0.1887 0.2028 1
O O17 3 0.5189 0.0379 0.3799 1
O O18 1 0.0000 0.0000 0.3885 1
O O19 1 0.0000 0.0000 0.8612 1
O O20 1 0.3333 0.6667 0.1967 1
O O21 1 0.3333 0.6667 0.7275 1
O O22 1 0.6667 0.3333 0.0434 1
O O23 1 0.6667 0.3333 0.5272 1
] | 2.275 | 0.037 | 0.484 | 0.0429 |
MP | Ba2Er2Zn8O13 | data_[Ba4Er4Zn16O26]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1444]
_cell_length_b [6.3952]
_cell_length_c [10.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Er2Zn8O13]
_chemical_formula_sum '[Ba4 Er4 Zn16 O26]'
_cell_volume [753.3139]
_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 0.1670 0.0000 0.4913 1
Ba Ba1 2 0.3459 0.5000 0.0617 1
Er Er2 2 0.1675 0.0000 0.1424 1
Er Er3 2 0.3156 0.5000 0.6261 1
Zn Zn4 4 0.1067 0.2846 0.8467 1
Zn Zn5 4 0.4169 0.2547 0.3371 1
Zn Zn6 2 0.1675 0.5000 0.3264 1
Zn Zn7 2 0.3304 0.0000 0.8335 1
Zn Zn8 2 0.4912 0.0000 0.0832 1
Zn Zn9 2 0.4966 0.0000 0.5796 1
O O10 4 0.0680 0.2383 0.0171 1
O O11 4 0.2487 0.2461 0.7556 1
O O12 4 0.2503 0.2464 0.2663 1
O O13 4 0.4229 0.2637 0.5245 1
O O14 2 0.0003 0.5000 0.7703 1
O O15 2 0.0010 0.0000 0.2640 1
O O16 2 0.1634 0.5000 0.5130 1
O O17 2 0.3249 0.0000 0.0179 1
O O18 2 0.4976 0.0000 0.2702 1
] | 1.392 | 0.053 | 0.3784 | 0.0569 |
MP | Rb3AsSe4 | data_[Rb12As4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8428]
_cell_length_b [11.5146]
_cell_length_c [10.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3AsSe4]
_chemical_formula_sum '[Rb12 As4 Se16]'
_cell_volume [1181.7900]
_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 8 0.0619 0.0444 0.8057 1
Rb Rb1 4 0.1485 0.7500 0.5789 1
As As2 4 0.2336 0.7500 0.0233 1
Se Se3 8 0.1430 0.0793 0.4729 1
Se Se4 4 0.0240 0.7500 0.9103 1
Se Se5 4 0.1866 0.7500 0.2447 1
] | 1.314 | 0.0 | 0.3668 | 0.0 |
MP | Sr2SnSe3F2 | data_[Sr8Sn4Se12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1984]
_cell_length_b [19.7356]
_cell_length_c [6.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2SnSe3F2]
_chemical_formula_sum '[Sr8 Sn4 Se12 F8]'
_cell_volume [757.5195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2458 0.5695 0.4953 1
Sn Sn1 4 0.1461 0.2500 0.5804 1
Se Se2 8 0.2428 0.6306 0.9874 1
Se Se3 4 0.2335 0.2500 0.9928 1
F F4 8 0.0013 0.5007 0.7533 1
] | 1.448 | 0.011 | 0.3864 | 0.0164 |
MP | Hg3Bi2(SCl4)2 | data_[Hg6Bi4S4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2897]
_cell_length_b [7.5758]
_cell_length_c [9.5249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3Bi2(SCl4)2]
_chemical_formula_sum '[Hg6 Bi4 S4 Cl16]'
_cell_volume [858.3665]
_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
[
Hg Hg0 4 0.2500 0.2500 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Bi Bi2 4 0.1267 0.0000 0.4261 1
S S3 4 0.1248 0.5000 0.8752 1
Cl Cl4 8 0.1934 0.2660 0.2896 1
Cl Cl5 4 0.0000 0.2395 0.5000 1
Cl Cl6 4 0.0489 0.0000 0.8500 1
] | 2.781 | 0.0 | 0.5303 | 0.0 |
MP | Na3TlO2 | data_[Na12Tl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6528]
_cell_length_b [6.8195]
_cell_length_c [5.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na3TlO2]
_chemical_formula_sum '[Na12 Tl4 O8]'
_cell_volume [430.0621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1662 0.0014 0.7528 1
Na Na1 4 0.0771 0.7500 0.2517 1
Tl Tl2 4 0.0907 0.2500 0.2380 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.2421 0.7500 0.4908 1
] | 1.847 | 0.0 | 0.4377 | 0.0 |
MP | Sr3TiN3 | data_[Sr6Ti2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.8679]
_cell_length_b [7.8679]
_cell_length_c [5.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr3TiN3]
_chemical_formula_sum '[Sr6 Ti2 N6]'
_cell_volume [289.5681]
_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 0.0864 0.3589 0.7500 1
Ti Ti1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1169 0.4031 0.2500 1
] | 0.094 | 0.148 | 0.0614 | 0.1249 |
MP | YAgSe2 | data_[Y2Ag2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7192]
_cell_length_b [5.7234]
_cell_length_c [7.2956]
_cell_angle_alpha [66.9552]
_cell_angle_beta [67.1657]
_cell_angle_gamma [89.9645]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YAgSe2]
_chemical_formula_sum '[Y2 Ag2 Se4]'
_cell_volume [199.2815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0023 0.9988 0.0013 1
Y Y1 1 0.7449 0.2496 0.5028 1
Ag Ag2 1 0.2543 0.7512 0.5046 1
Ag Ag3 1 0.5052 0.4962 0.9953 1
Se Se4 1 0.2346 0.2383 0.5275 1
Se Se5 1 0.5139 0.0080 0.9769 1
Se Se6 1 0.7657 0.7627 0.4761 1
Se Se7 1 0.9877 0.4852 0.0282 1
] | 0.397 | 0.041 | 0.1757 | 0.0465 |
MP | MgB2H13N3 | data_[Mg4B8H52N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0936]
_cell_length_b [9.0351]
_cell_length_c [8.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgB2H13N3]
_chemical_formula_sum '[Mg4 B8 H52 N12]'
_cell_volume [645.4105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2820 0.5757 0.2282 1
B B1 4 0.1989 0.7254 0.5335 1
B B2 4 0.3491 0.2418 0.2549 1
H H3 4 0.0128 0.0913 0.6353 1
H H4 4 0.0173 0.0674 0.8166 1
H H5 4 0.0521 0.7045 0.4910 1
H H6 4 0.0606 0.0621 0.2963 1
H H7 4 0.2082 0.7187 0.6754 1
H H8 4 0.2257 0.1821 0.1897 1
H H9 4 0.2364 0.6482 0.9937 1
H H10 4 0.2940 0.5071 0.5143 1
H H11 4 0.3190 0.2243 0.8845 1
H H12 4 0.3816 0.1415 0.5496 1
H H13 4 0.4357 0.6326 0.5004 1
H H14 4 0.4620 0.1476 0.2660 1
H H15 4 0.4772 0.5965 0.8161 1
N N16 4 0.0352 0.0127 0.7183 1
N N17 4 0.3140 0.6087 0.4671 1
N N18 4 0.3986 0.1186 0.6633 1
] | 4.999 | 0.043 | 0.6731 | 0.0483 |
MP | RbBi2Br7 | data_[Rb2Bi4Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8196]
_cell_length_b [9.8490]
_cell_length_c [10.7038]
_cell_angle_alpha [75.9430]
_cell_angle_beta [83.9377]
_cell_angle_gamma [76.5523]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbBi2Br7]
_chemical_formula_sum '[Rb2 Bi4 Br14]'
_cell_volume [776.6967]
_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 0.3884 0.8603 0.3067 1
Bi Bi1 2 0.1294 0.3575 0.3756 1
Bi Bi2 2 0.3084 0.7053 0.9336 1
Br Br3 2 0.0345 0.2072 0.2075 1
Br Br4 2 0.1165 0.6512 0.1674 1
Br Br5 2 0.1256 0.1312 0.5750 1
Br Br6 2 0.2344 0.5155 0.5485 1
Br Br7 2 0.2772 0.9783 0.9456 1
Br Br8 2 0.3818 0.3774 0.9331 1
Br Br9 2 0.4947 0.2272 0.3321 1
] | 2.861 | 0.019 | 0.537 | 0.0254 |
MP | ZnH2(SO4)2 | data_[Zn2H4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
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 [4.9761]
_cell_length_b [8.3772]
_cell_length_c [8.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH2(SO4)2]
_chemical_formula_sum '[Zn2 H4 S4 O16]'
_cell_volume [308.4613]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
H H1 4 0.4435 0.0206 0.6568 1
S S2 4 0.3387 0.6765 0.2797 1
O O3 4 0.0840 0.6230 0.3084 1
O O4 4 0.3030 0.6546 0.7212 1
O O5 4 0.3303 0.5836 0.1140 1
O O6 4 0.3668 0.1504 0.0627 1
] | 4.661 | 0.0 | 0.6556 | 0.0 |
MP | AlV2O4 | data_[Al8V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4585]
_cell_length_b [5.9263]
_cell_length_c [10.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlV2O4]
_chemical_formula_sum '[Al8 V16 O32]'
_cell_volume [594.2562]
_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
[
Al Al0 4 0.0595 0.0000 0.6846 1
Al Al1 4 0.0611 0.5000 0.1849 1
V V2 4 0.2500 0.5000 0.7558 1
V V3 4 0.2500 0.2500 0.0000 1
V V4 4 0.2500 0.2500 0.5000 1
V V5 2 0.0000 0.0000 0.0000 1
V V6 2 0.0000 0.5000 0.5000 1
O O7 8 0.1189 0.2507 0.1220 1
O O8 8 0.1195 0.2530 0.6230 1
O O9 4 0.1184 0.0000 0.8746 1
O O10 4 0.1208 0.5000 0.8759 1
O O11 4 0.1223 0.5000 0.3752 1
O O12 4 0.1246 0.0000 0.3766 1
] | 0.036 | 0.03 | 0.0291 | 0.0364 |
MP | Rb2Mn2(SO4)3 | data_[Rb8Mn8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3575]
_cell_length_b [10.3575]
_cell_length_c [10.3575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Mn2(SO4)3]
_chemical_formula_sum '[Rb8 Mn8 S12 O48]'
_cell_volume [1111.1176]
_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 0.0661 0.5661 0.9339 1
Rb Rb1 4 0.2007 0.2007 0.2007 1
Mn Mn2 4 0.0852 0.4148 0.5852 1
Mn Mn3 4 0.1543 0.8457 0.3457 1
S S4 12 0.0320 0.2315 0.8740 1
O O5 12 0.0026 0.5948 0.6514 1
O O6 12 0.0121 0.3067 0.7525 1
O O7 12 0.0251 0.4471 0.2113 1
O O8 12 0.0822 0.6692 0.2582 1
] | 4.639 | 0.0 | 0.6544 | 0.0 |
MP | Nd3GdAl4O12 | data_[Nd3Gd1Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3242]
_cell_length_b [7.5490]
_cell_length_c [5.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nd3GdAl4O12]
_chemical_formula_sum '[Nd3 Gd1 Al4 O12]'
_cell_volume [215.5058]
_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
[
Nd Nd0 1 0.0119 0.0000 0.9942 1
Nd Nd1 1 0.4882 0.5000 0.4945 1
Nd Nd2 1 0.5121 0.0000 0.5068 1
Gd Gd3 1 0.9863 0.5000 0.0073 1
Al Al4 2 0.0001 0.2509 0.5005 1
Al Al5 2 0.4999 0.2511 0.9995 1
O O6 2 0.2352 0.2881 0.2362 1
O O7 2 0.2628 0.2151 0.7379 1
O O8 2 0.7400 0.2870 0.2592 1
O O9 2 0.7618 0.2156 0.7607 1
O O10 1 0.0022 0.5000 0.5735 1
O O11 1 0.4975 0.0000 0.0656 1
O O12 1 0.5043 0.5000 0.9349 1
O O13 1 0.9979 0.0000 0.4352 1
] | 2.912 | 0.006 | 0.5412 | 0.0101 |
MP | Si2H6S | data_[Si16H48S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.4802]
_cell_length_b [15.4937]
_cell_length_c [9.2188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Si2H6S]
_chemical_formula_sum '[Si16 H48 S8]'
_cell_volume [1211.2607]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0976 0.2158 0.9830 1
Si Si1 8 0.2424 0.4641 0.6056 1
H H2 8 0.0621 0.1755 0.5205 1
H H3 8 0.0938 0.0021 0.1189 1
H H4 8 0.1095 0.2850 0.8717 1
H H5 8 0.1292 0.4650 0.0739 1
H H6 8 0.1303 0.2501 0.1310 1
H H7 8 0.1975 0.4187 0.7422 1
S S8 8 0.2244 0.3773 0.4231 1
] | 4.598 | 0.0 | 0.6522 | 0.0 |
MP | CrCo4SbO8 | data_[Cr2Co8Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5326]
_cell_length_b [6.0291]
_cell_length_c [6.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrCo4SbO8]
_chemical_formula_sum '[Cr2 Co8 Sb2 O16]'
_cell_volume [322.0522]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.5000 1
Co Co1 4 0.1379 0.5000 0.9019 1
Co Co2 4 0.2500 0.2500 0.5000 1
Sb Sb3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0003 0.2264 0.2471 1
O O5 4 0.2304 0.0000 0.2413 1
O O6 4 0.2316 0.0000 0.7102 1
] | 0.916 | 0.01 | 0.2992 | 0.0152 |
MP | K3PSe16 | data_[K24P8Se128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [16.8147]
_cell_length_b [16.8147]
_cell_length_c [16.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [K3PSe16]
_chemical_formula_sum '[K24 P8 Se128]'
_cell_volume [4754.0608]
_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
[
K K0 16 0.1250 0.1250 0.1250 1
K K1 8 0.0000 0.0000 0.5000 1
P P2 8 0.0000 0.0000 0.0000 1
Se Se3 96 0.0115 0.1160 0.6949 1
Se Se4 32 0.0768 0.0768 0.9232 1
] | 1.116 | 0.249 | 0.3352 | 0.1829 |
MP | CrFeO3 | data_[Cr16Fe16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9572]
_cell_length_b [9.9660]
_cell_length_c [10.0037]
_cell_angle_alpha [90.7252]
_cell_angle_beta [92.0661]
_cell_angle_gamma [92.1966]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrFeO3]
_chemical_formula_sum '[Cr16 Fe16 O48]'
_cell_volume [991.2331]
_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
[
Cr Cr0 1 0.0716 0.8302 0.9291 1
Cr Cr1 1 0.0857 0.0218 0.3769 1
Cr Cr2 1 0.1110 0.6237 0.4639 1
Cr Cr3 1 0.1606 0.5391 0.7486 1
Cr Cr4 1 0.2722 0.2404 0.6039 1
Cr Cr5 1 0.2841 0.8504 0.4297 1
Cr Cr6 1 0.3517 0.7440 0.7338 1
Cr Cr7 1 0.4547 0.8783 0.9535 1
Cr Cr8 1 0.4729 0.6293 0.3874 1
Cr Cr9 1 0.5105 0.1879 0.8353 1
Cr Cr10 1 0.6277 0.3029 0.4235 1
Cr Cr11 1 0.6415 0.7535 0.6690 1
Cr Cr12 1 0.7603 0.8264 0.1250 1
Cr Cr13 1 0.7822 0.9886 0.3988 1
Cr Cr14 1 0.7967 0.0372 0.8071 1
Cr Cr15 1 0.9565 0.3292 0.6899 1
Fe Fe16 1 0.0089 0.3369 0.4086 1
Fe Fe17 1 0.0685 0.9049 0.6147 1
Fe Fe18 1 0.1262 0.3708 0.0232 1
Fe Fe19 1 0.2528 0.0901 0.9332 1
Fe Fe20 1 0.2892 0.1730 0.2468 1
Fe Fe21 1 0.3022 0.6548 0.1460 1
Fe Fe22 1 0.4787 0.4760 0.6908 1
Fe Fe23 1 0.4819 0.9578 0.2489 1
Fe Fe24 1 0.4892 0.3235 0.1257 1
Fe Fe25 1 0.5594 0.5808 0.9841 1
Fe Fe26 1 0.6988 0.5219 0.2205 1
Fe Fe27 1 0.7778 0.3267 0.9958 1
Fe Fe28 1 0.8248 0.5392 0.4875 1
Fe Fe29 1 0.8349 0.5899 0.8210 1
Fe Fe30 1 0.9518 0.0989 0.0937 1
Fe Fe31 1 0.9561 0.6054 0.1434 1
O O32 1 0.0044 0.9273 0.7813 1
O O33 1 0.0250 0.6481 0.8498 1
O O34 1 0.0262 0.5069 0.5994 1
O O35 1 0.0796 0.8163 0.4273 1
O O36 1 0.0867 0.2476 0.5774 1
O O37 1 0.0987 0.0133 0.0235 1
O O38 1 0.1039 0.3726 0.8330 1
O O39 1 0.1296 0.2107 0.3270 1
O O40 1 0.1406 0.5431 0.1026 1
O O41 1 0.1978 0.7243 0.6262 1
O O42 1 0.2211 0.0119 0.5420 1
O O43 1 0.2628 0.9855 0.2883 1
O O44 1 0.2659 0.8551 0.8654 1
O O45 1 0.2750 0.6572 0.3591 1
O O46 1 0.2820 0.2662 0.0769 1
O O47 1 0.2897 0.4327 0.6414 1
O O48 1 0.3374 0.1689 0.7705 1
O O49 1 0.3561 0.5971 0.8408 1
O O50 1 0.3850 0.8320 0.1199 1
O O51 1 0.4633 0.0720 0.9800 1
O O52 1 0.4646 0.2167 0.3109 1
O O53 1 0.4717 0.8239 0.4016 1
O O54 1 0.4769 0.6453 0.5886 1
O O55 1 0.4824 0.5477 0.1765 1
O O56 1 0.4940 0.8551 0.7526 1
O O57 1 0.5163 0.3187 0.5922 1
O O58 1 0.5475 0.3465 0.9264 1
O O59 1 0.6185 0.7892 0.0150 1
O O60 1 0.6283 0.6014 0.7976 1
O O61 1 0.6357 0.5118 0.4072 1
O O62 1 0.6389 0.1087 0.7512 1
O O63 1 0.6836 0.3343 0.2134 1
O O64 1 0.6838 0.9553 0.2368 1
O O65 1 0.6957 0.1208 0.4368 1
O O66 1 0.7209 0.8652 0.4898 1
O O67 1 0.7529 0.8712 0.7851 1
O O68 1 0.7599 0.7001 0.2548 1
O O69 1 0.7745 0.5352 0.0445 1
O O70 1 0.7897 0.0892 0.9819 1
O O71 1 0.8063 0.6566 0.6306 1
O O72 1 0.8219 0.3483 0.5097 1
O O73 1 0.8299 0.4033 0.8146 1
O O74 1 0.8988 0.1538 0.7389 1
O O75 1 0.9204 0.7915 0.0510 1
O O76 1 0.9215 0.0087 0.2597 1
O O77 1 0.9383 0.0150 0.5014 1
O O78 1 0.9668 0.2891 0.0913 1
O O79 1 0.9688 0.5338 0.3460 1
] | 0.426 | 0.399 | 0.1843 | 0.2543 |
MP | TiNi3Sn2(PO4)6 | data_[Ti3Ni9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6701]
_cell_length_b [8.6701]
_cell_length_c [20.5564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiNi3Sn2(PO4)6]
_chemical_formula_sum '[Ti3 Ni9 Sn6 P18 O72]'
_cell_volume [1338.2295]
_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
[
Ti Ti0 3 0.0000 0.0000 0.8508 1
Ni Ni1 3 0.0000 0.0000 0.1493 1
Ni Ni2 3 0.0000 0.0000 0.3524 1
Ni Ni3 3 0.0000 0.0000 0.6460 1
Sn Sn4 3 0.0000 0.0000 0.0024 1
Sn Sn5 3 0.0000 0.0000 0.5018 1
P P6 9 0.0005 0.7062 0.2499 1
P P7 9 0.0372 0.3698 0.4149 1
O O8 9 0.0041 0.7952 0.3127 1
O O9 9 0.0090 0.8366 0.9250 1
O O10 9 0.0138 0.1974 0.8097 1
O O11 9 0.0148 0.1822 0.4300 1
O O12 9 0.1334 0.6793 0.8541 1
O O13 9 0.1354 0.4580 0.3545 1
O O14 9 0.1622 0.6710 0.2404 1
O O15 9 0.1636 0.4900 0.7412 1
] | 1.91 | 0.087 | 0.445 | 0.0835 |
MP | KP4(CO2)4 | data_[K4P16C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.8523]
_cell_length_b [8.8523]
_cell_length_c [24.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [KP4(CO2)4]
_chemical_formula_sum '[K4 P16 C16 O32]'
_cell_volume [1933.6106]
_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 0.0000 0.0000 1
P P1 16 0.0000 0.1617 0.1571 1
C C2 16 0.0000 0.0904 0.8680 1
O O3 16 0.0000 0.0697 0.6101 1
O O4 16 0.0000 0.2235 0.2131 1
] | 0.001 | 1.661 | 0.0017 | 0.5985 |
MP | Li2VCrO4 | data_[Li4V2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9188]
_cell_length_b [2.9677]
_cell_length_c [5.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2VCrO4]
_chemical_formula_sum '[Li4 V2 Cr2 O8]'
_cell_volume [149.4144]
_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 0.2489 0.5000 0.7426 1
V V1 2 0.0000 0.5000 0.0000 1
Cr Cr2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1137 0.0000 0.8689 1
O O4 4 0.1144 0.5000 0.3761 1
] | 0.983 | 0.002 | 0.3118 | 0.0042 |
MP | Li9Mn2Co5O16 | data_[Li9Mn2Co5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0052]
_cell_length_b [5.8130]
_cell_length_c [10.0699]
_cell_angle_alpha [104.8699]
_cell_angle_beta [99.2614]
_cell_angle_gamma [92.1401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li9 Mn2 Co5 O16]'
_cell_volume [278.5263]
_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 0.2408 0.3847 0.2612 1
Li Li1 2 0.2481 0.3770 0.7480 1
Li Li2 2 0.2507 0.8701 0.7495 1
Li Li3 2 0.2539 0.8842 0.2569 1
Li Li4 1 0.0000 0.5000 0.5000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
Mn Mn6 1 0.0000 0.5000 0.0000 1
Co Co7 2 0.4943 0.7444 0.4992 1
Co Co8 2 0.4999 0.2503 0.0003 1
Co Co9 1 0.0000 0.0000 0.5000 1
O O10 2 0.1403 0.6708 0.8797 1
O O11 2 0.1408 0.1717 0.8807 1
O O12 2 0.1424 0.1837 0.3900 1
O O13 2 0.1541 0.6992 0.3874 1
O O14 2 0.3761 0.0463 0.1087 1
O O15 2 0.3763 0.5472 0.1085 1
O O16 2 0.3830 0.0463 0.6085 1
O O17 2 0.3984 0.5532 0.6094 1
] | 0.018 | 0.082 | 0.0168 | 0.0798 |
MP | Na2V(PO4)2 | data_[Na8V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8232]
_cell_length_b [13.6259]
_cell_length_c [6.3722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2V(PO4)2]
_chemical_formula_sum '[Na8 V4 P8 O32]'
_cell_volume [669.4853]
_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 0.0643 0.2118 0.6594 1
Na Na1 4 0.4707 0.1321 0.5619 1
V V2 4 0.2279 0.5740 0.2692 1
P P3 4 0.1733 0.5184 0.7500 1
P P4 4 0.3589 0.1331 0.0412 1
O O5 4 0.0209 0.0233 0.7448 1
O O6 4 0.1088 0.6721 0.1858 1
O O7 4 0.2183 0.0915 0.1851 1
O O8 4 0.2312 0.5893 0.5886 1
O O9 4 0.2834 0.5352 0.9719 1
O O10 4 0.2869 0.2337 0.9752 1
O O11 4 0.3601 0.0628 0.8541 1
O O12 4 0.4668 0.6374 0.3046 1
] | 2.607 | 0.009 | 0.5153 | 0.014 |
MP | Ba5Os3ClO15 | data_[Ba10Os6Cl2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Os 2.2000 1.3000 0.6730
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.1155]
_cell_length_b [11.1155]
_cell_length_c [7.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba5Os3ClO15]
_chemical_formula_sum '[Ba10 Os6 Cl2 O30]'
_cell_volume [853.3132]
_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 6 0.0000 0.2649 0.7677 1
Ba Ba1 4 0.3333 0.6667 0.0039 1
Os Os2 6 0.0000 0.3879 0.2152 1
Cl Cl3 2 0.0000 0.0000 0.0392 1
O O4 12 0.1300 0.5538 0.7473 1
O O5 12 0.1312 0.3885 0.0685 1
O O6 6 0.0000 0.2936 0.3904 1
] | 0.609 | 0.0 | 0.233 | 0.0 |
MP | Ba3As14 | data_[Ba6As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9379]
_cell_length_b [13.9500]
_cell_length_c [12.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As14]
_chemical_formula_sum '[Ba6 As28]'
_cell_volume [1006.0926]
_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 0.1969 0.6580 0.8835 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
As As2 4 0.0374 0.6456 0.1432 1
As As3 4 0.2531 0.7205 0.6340 1
As As4 4 0.2872 0.0002 0.6856 1
As As5 4 0.3154 0.5805 0.3725 1
As As6 4 0.3482 0.2194 0.2237 1
As As7 4 0.3521 0.1859 0.0309 1
As As8 4 0.3911 0.0601 0.3216 1
] | 1.263 | 0.0 | 0.359 | 0.0 |
MP | K4Na2H18Pd(IO10)2 | data_[K4Na2H18Pd1I2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8411]
_cell_length_b [7.3116]
_cell_length_c [10.9759]
_cell_angle_alpha [93.8634]
_cell_angle_beta [104.5488]
_cell_angle_gamma [94.2761]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Na2H18Pd(IO10)2]
_chemical_formula_sum '[K4 Na2 H18 Pd1 I2 O20]'
_cell_volume [527.8107]
_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 2 0.0854 0.3184 0.1392 1
K K1 2 0.0996 0.3311 0.6160 1
Na Na2 2 0.2937 0.8314 0.2328 1
H H3 2 0.0918 0.1114 0.3796 1
H H4 2 0.1448 0.1391 0.8632 1
H H5 2 0.1769 0.3572 0.8790 1
H H6 2 0.3074 0.0122 0.5678 1
H H7 2 0.3294 0.1303 0.3911 1
H H8 2 0.3483 0.6154 0.9960 1
H H9 2 0.3613 0.6459 0.4647 1
H H10 2 0.3886 0.4906 0.3665 1
H H11 2 0.4538 0.5341 0.1233 1
Pd Pd12 1 0.5000 0.0000 0.0000 1
I I13 2 0.3437 0.7940 0.7405 1
O O14 2 0.0721 0.2529 0.8659 1
O O15 2 0.0835 0.7321 0.6376 1
O O16 2 0.2153 0.0413 0.3992 1
O O17 2 0.2360 0.9280 0.8677 1
O O18 2 0.3101 0.5989 0.3736 1
O O19 2 0.3321 0.5976 0.0820 1
O O20 2 0.3375 0.5757 0.8227 1
O O21 2 0.3552 0.0382 0.6618 1
O O22 2 0.3973 0.1056 0.1447 1
O O23 2 0.4819 0.7003 0.6258 1
] | 1.759 | 0.0 | 0.4272 | 0.0 |
MP | Li3CrBO5 | data_[Li12Cr4B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [4.8660]
_cell_length_b [16.2685]
_cell_length_c [4.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3CrBO5]
_chemical_formula_sum '[Li12 Cr4 B4 O20]'
_cell_volume [374.2880]
_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 0.1579 0.2919 0.9984 1
Li Li1 4 0.1791 0.5057 0.0094 1
Li Li2 4 0.1993 0.8877 0.0091 1
Cr Cr3 4 0.1701 0.1032 0.0110 1
B B4 4 0.1891 0.7075 0.9963 1
O O5 4 0.1093 0.2741 0.5894 1
O O6 4 0.1808 0.8945 0.5819 1
O O7 4 0.1894 0.6973 0.6852 1
O O8 4 0.2075 0.5054 0.5901 1
O O9 4 0.2269 0.1269 0.6242 1
] | 2.03 | 0.105 | 0.4584 | 0.0964 |
MP | HoBi2BrO4 | data_[Ho1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9055]
_cell_length_b [3.9055]
_cell_length_c [9.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoBi2BrO4]
_chemical_formula_sum '[Ho1 Bi2 Br1 O4]'
_cell_volume [142.4653]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2675 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1468 1
] | 1.366 | 0.0 | 0.3746 | 0.0 |
MP | Li5Mn2CoO8 | data_[Li10Mn4Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.8931]
_cell_length_b [9.7953]
_cell_length_c [10.0620]
_cell_angle_alpha [78.7482]
_cell_angle_beta [89.5914]
_cell_angle_gamma [89.4205]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn2CoO8]
_chemical_formula_sum '[Li10 Mn4 Co2 O16]'
_cell_volume [279.6408]
_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 0.0019 0.7598 0.1158 1
Li Li1 2 0.0105 0.2568 0.3822 1
Li Li2 2 0.4881 0.2403 0.1209 1
Li Li3 2 0.4989 0.7408 0.3852 1
Li Li4 1 0.0000 0.5000 0.5000 1
Li Li5 1 0.5000 0.0000 0.0000 1
Mn Mn6 2 0.0020 0.9999 0.7535 1
Mn Mn7 2 0.4904 0.5020 0.7399 1
Co Co8 1 0.0000 0.5000 0.0000 1
Co Co9 1 0.5000 0.0000 0.5000 1
O O10 2 0.0027 0.8925 0.4402 1
O O11 2 0.0052 0.8826 0.9196 1
O O12 2 0.0061 0.6128 0.3035 1
O O13 2 0.0147 0.3908 0.1942 1
O O14 2 0.4757 0.3866 0.9354 1
O O15 2 0.4940 0.6187 0.5752 1
O O16 2 0.4947 0.1048 0.3162 1
O O17 2 0.4974 0.1138 0.7989 1
] | 0.456 | 0.06 | 0.1929 | 0.0626 |
MP | HgHC3NCl3 | data_[Hg8H8C24N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8527]
_cell_length_b [9.1355]
_cell_length_c [14.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.3697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgHC3NCl3]
_chemical_formula_sum '[Hg8 H8 C24 N8 Cl24]'
_cell_volume [1854.2241]
_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
[
Hg Hg0 4 0.0000 0.1816 0.7500 1
Hg Hg1 4 0.2500 0.2500 0.0000 1
H H2 8 0.1241 0.1452 0.3111 1
C C3 8 0.0742 0.3116 0.1649 1
C C4 8 0.1480 0.6646 0.6717 1
C C5 8 0.1515 0.1822 0.1890 1
N N6 8 0.0966 0.1683 0.2190 1
Cl Cl7 8 0.1094 0.2996 0.7420 1
Cl Cl8 8 0.1476 0.0402 0.9603 1
Cl Cl9 8 0.1614 0.4460 0.0892 1
] | 0.731 | 0.849 | 0.2612 | 0.4125 |
MP | Na2LaCeTi4O12 | data_[Na4La2Ce2Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4834]
_cell_length_b [5.4996]
_cell_length_c [9.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2LaCeTi4O12]
_chemical_formula_sum '[Na4 La2 Ce2 Ti8 O24]'
_cell_volume [467.8882]
_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 0.2498 0.1250 0.2488 1
La La1 2 0.0000 0.6247 0.0000 1
Ce Ce2 2 0.0000 0.1259 0.5000 1
Ti Ti3 4 0.1259 0.1263 0.8744 1
Ti Ti4 4 0.1275 0.6237 0.3766 1
O O5 4 0.0002 0.4072 0.7811 1
O O6 4 0.0003 0.9094 0.7142 1
O O7 4 0.2492 0.8482 0.9722 1
O O8 4 0.2493 0.8435 0.5301 1
O O9 4 0.2494 0.1831 0.7485 1
O O10 2 0.0000 0.0649 0.0000 1
O O11 2 0.0000 0.5518 0.5000 1
] | 0.02 | 0.006 | 0.0183 | 0.0101 |
MP | Ta2Co4O9 | data_[Ta8Co16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [14.5642]
_cell_length_b [8.9423]
_cell_length_c [5.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Ta2Co4O9]
_chemical_formula_sum '[Ta8 Co16 O36]'
_cell_volume [677.0156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1053 0.5235 0.4999 1
Co Co1 8 0.0583 0.1638 0.4999 1
Co Co2 8 0.2488 0.6627 0.9962 1
O O3 8 0.0002 0.1466 0.1440 1
O O4 8 0.1541 0.1594 0.8265 1
O O5 8 0.1632 0.0070 0.3289 1
O O6 8 0.1767 0.6682 0.3365 1
O O7 4 0.0000 0.0000 0.7167 1
] | 1.981 | 0.023 | 0.453 | 0.0295 |
MP | TmCl3 | data_[Tm6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.6579]
_cell_length_b [6.6579]
_cell_length_c [18.0434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TmCl3]
_chemical_formula_sum '[Tm6 Cl18]'
_cell_volume [692.6636]
_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
[
Tm Tm0 6 0.0000 0.0000 0.0000 1
Cl Cl1 18 0.0000 0.3571 0.2500 1
] | 4.918 | 0.0 | 0.669 | 0.0 |
MP | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5600]
_cell_length_b [5.7896]
_cell_length_c [7.9303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [255.2728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.2500 0.3703 1
O O3 8 0.0000 0.0270 0.2616 1
O O4 8 0.2292 0.2500 0.4894 1
] | 3.218 | 0.079 | 0.565 | 0.0775 |
MP | BeAlH5 | data_[Be4Al4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.0235]
_cell_length_b [7.1194]
_cell_length_c [6.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BeAlH5]
_chemical_formula_sum '[Be4 Al4 H20]'
_cell_volume [242.2134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.3305 0.7500 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0953 0.2202 0.6194 1
H H3 8 0.1899 0.4523 0.9099 1
H H4 4 0.0000 0.0922 0.2500 1
] | 3.601 | 0.023 | 0.5921 | 0.0295 |
MP | AlAsO4 | data_[Al2As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.1702]
_cell_length_b [5.1702]
_cell_length_c [7.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [AlAsO4]
_chemical_formula_sum '[Al2 As2 O8]'
_cell_volume [203.8873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.2500 1
O O2 8 0.1270 0.2572 0.1254 1
] | 4.263 | 0.013 | 0.6334 | 0.0188 |
MP | NdF3 | data_[Nd6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.0850]
_cell_length_b [7.0850]
_cell_length_c [7.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [NdF3]
_chemical_formula_sum '[Nd6 F18]'
_cell_volume [316.3620]
_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
[
Nd Nd0 6 0.0000 0.3253 0.2521 1
F F1 6 0.0000 0.2747 0.5836 1
F F2 6 0.0000 0.3815 0.9236 1
F F3 4 0.3333 0.6667 0.2090 1
F F4 2 0.0000 0.0000 0.3243 1
] | 7.803 | 0.001 | 0.7861 | 0.0024 |
MP | Sr2LiReN4 | data_[Sr4Li2Re2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2055]
_cell_length_b [5.9101]
_cell_length_c [6.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2LiReN4]
_chemical_formula_sum '[Sr4 Li2 Re2 N8]'
_cell_volume [244.2594]
_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 0.2195 0.2500 0.4314 1
Sr Sr1 2 0.2618 0.2500 0.9443 1
Li Li2 2 0.3065 0.7500 0.6907 1
Re Re3 2 0.2819 0.7500 0.2018 1
N N4 4 0.4698 0.5048 0.2516 1
N N5 2 0.0976 0.7500 0.3717 1
N N6 2 0.1171 0.7500 0.9363 1
] | 1.81 | 0.0 | 0.4333 | 0.0 |
MP | Pb3BrO3 | data_[Pb12Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.9445]
_cell_length_b [7.1059]
_cell_length_c [16.4286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Pb3BrO3]
_chemical_formula_sum '[Pb12 Br4 O12]'
_cell_volume [693.9615]
_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
[
Pb Pb0 2 0.0000 0.1884 0.4081 1
Pb Pb1 2 0.0000 0.2910 0.7815 1
Pb Pb2 2 0.0000 0.4752 0.5793 1
Pb Pb3 2 0.5000 0.1919 0.6104 1
Pb Pb4 2 0.5000 0.3248 0.1791 1
Pb Pb5 2 0.5000 0.4767 0.9347 1
Br Br6 2 0.0000 0.1419 0.1061 1
Br Br7 2 0.5000 0.0581 0.8307 1
O O8 4 0.2407 0.3100 0.5083 1
O O9 4 0.2434 0.4142 0.6758 1
O O10 2 0.0000 0.4825 0.3691 1
O O11 2 0.5000 0.3293 0.0480 1
] | 0.628 | 0.2 | 0.2375 | 0.156 |
MP | ZrAsIr | data_[Zr4As4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1709]
_cell_length_b [6.1709]
_cell_length_c [6.1709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrAsIr]
_chemical_formula_sum '[Zr4 As4 Ir4]'
_cell_volume [234.9854]
_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 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
Ir Ir2 4 0.2500 0.2500 0.7500 1
] | 0.269 | 0.0 | 0.134 | 0.0 |
MP | Pr5(Mo16O27)2 | data_[Pr10Mo64O108]
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 [11.1720]
_cell_length_b [9.4249]
_cell_length_c [25.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr5(Mo16O27)2]
_chemical_formula_sum '[Pr10 Mo64 O108]'
_cell_volume [2565.2504]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2087 0.0435 0.1856 1
Pr Pr1 4 0.4624 0.5122 0.5950 1
Pr Pr2 2 0.0000 0.0000 0.5000 1
Mo Mo3 4 0.0705 0.6489 0.1995 1
Mo Mo4 4 0.0819 0.6533 0.4474 1
Mo Mo5 4 0.0877 0.6412 0.5753 1
Mo Mo6 4 0.0922 0.6341 0.8237 1
Mo Mo7 4 0.1590 0.1230 0.6413 1
Mo Mo8 4 0.1649 0.1356 0.7692 1
Mo Mo9 4 0.1730 0.1210 0.8932 1
Mo Mo10 4 0.1739 0.1383 0.0209 1
Mo Mo11 4 0.3300 0.6373 0.0451 1
Mo Mo12 4 0.3333 0.6408 0.2981 1
Mo Mo13 4 0.3334 0.6529 0.1723 1
Mo Mo14 4 0.3359 0.6478 0.9227 1
Mo Mo15 4 0.3947 0.1237 0.3555 1
Mo Mo16 4 0.4075 0.1471 0.4854 1
Mo Mo17 4 0.4183 0.1455 0.6138 1
Mo Mo18 4 0.4293 0.1347 0.7432 1
O O19 4 0.0001 0.0057 0.1175 1
O O20 4 0.0017 0.5017 0.1340 1
O O21 4 0.0024 0.5122 0.7580 1
O O22 4 0.0799 0.2087 0.5615 1
O O23 4 0.0833 0.2491 0.1944 1
O O24 4 0.0894 0.2418 0.9445 1
O O25 4 0.0964 0.2453 0.8264 1
O O26 4 0.1449 0.7138 0.0210 1
O O27 4 0.1629 0.7394 0.8940 1
O O28 4 0.1648 0.7473 0.7731 1
O O29 4 0.1724 0.7152 0.6565 1
O O30 4 0.2267 0.0017 0.9625 1
O O31 4 0.2455 0.0049 0.0937 1
O O32 4 0.2534 0.0135 0.8410 1
O O33 4 0.2659 0.5086 0.9755 1
O O34 4 0.2671 0.5229 0.8499 1
O O35 4 0.2673 0.5082 0.1029 1
O O36 4 0.3235 0.2246 0.2800 1
O O37 4 0.3280 0.2476 0.6674 1
O O38 4 0.3427 0.2438 0.9098 1
O O39 4 0.3543 0.2212 0.0431 1
O O40 4 0.3988 0.7295 0.7440 1
O O41 4 0.4204 0.7392 0.4977 1
O O42 4 0.4271 0.7176 0.3761 1
O O43 4 0.4340 0.7458 0.1207 1
O O44 4 0.4889 0.5017 0.1817 1
O O45 4 0.4908 0.5040 0.3112 1
] | 0.796 | 0.249 | 0.2751 | 0.1829 |
MP | Rb2Mo(OF2)2 | data_[Rb8Mo4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.2045]
_cell_length_b [14.6795]
_cell_length_c [6.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Rb2Mo(OF2)2]
_chemical_formula_sum '[Rb8 Mo4 O8 F16]'
_cell_volume [651.8128]
_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 0.2500 0.2652 0.4860 1
Rb Rb1 4 0.2500 0.4444 0.9970 1
Mo Mo2 4 0.2500 0.1134 0.0023 1
O O3 8 0.0623 0.1171 0.1842 1
F F4 8 0.0708 0.1203 0.7374 1
F F5 4 0.2500 0.2484 0.9631 1
F F6 4 0.2500 0.4828 0.4569 1
] | 3.484 | 0.0 | 0.5841 | 0.0 |
MP | K2Ge2S5 | data_[K16Ge16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5548]
_cell_length_b [15.5916]
_cell_length_c [8.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ge2S5]
_chemical_formula_sum '[K16 Ge16 S40]'
_cell_volume [2101.7101]
_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
[
K K0 8 0.1365 0.0758 0.1179 1
K K1 8 0.1590 0.3727 0.3801 1
Ge Ge2 8 0.0683 0.2015 0.6101 1
Ge Ge3 8 0.1032 0.3704 0.9042 1
S S4 8 0.0381 0.2829 0.0489 1
S S5 8 0.1269 0.1201 0.4702 1
S S6 8 0.1718 0.2865 0.7601 1
S S7 8 0.2029 0.4460 0.0554 1
S S8 4 0.0000 0.1153 0.7500 1
S S9 4 0.0000 0.4550 0.7500 1
] | 2.327 | 0.0 | 0.4891 | 0.0 |
MP | CaV2P2O9 | data_[Ca4V8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3639]
_cell_length_b [6.5440]
_cell_length_c [7.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaV2P2O9]
_chemical_formula_sum '[Ca4 V8 P8 O36]'
_cell_volume [702.4436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2214 0.7500 0.3884 1
V V1 4 0.0000 0.0000 0.5000 1
V V2 4 0.1188 0.7500 0.8516 1
P P3 4 0.0671 0.2500 0.8594 1
P P4 4 0.1919 0.2500 0.3889 1
O O5 8 0.1303 0.0543 0.3947 1
O O6 8 0.1331 0.0646 0.8695 1
O O7 4 0.0084 0.7500 0.9986 1
O O8 4 0.0177 0.2500 0.6729 1
O O9 4 0.0543 0.7500 0.6243 1
O O10 4 0.2343 0.7500 0.0412 1
O O11 4 0.2483 0.7500 0.7154 1
] | 1.502 | 0.0 | 0.3939 | 0.0 |
MP | Na5NpO6 | data_[Na10Np2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8748]
_cell_length_b [10.1118]
_cell_length_c [5.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5NpO6]
_chemical_formula_sum '[Na10 Np2 O12]'
_cell_volume [323.9777]
_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 0.0000 0.1703 0.5000 1
Na Na1 4 0.0000 0.3331 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
Np Np3 2 0.0000 0.0000 0.0000 1
O O4 8 0.2170 0.1434 0.2224 1
O O5 4 0.2100 0.0000 0.7903 1
] | 1.403 | 0.0 | 0.38 | 0.0 |
MP | NaSbO3 | data_[Na6Sb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1053]
_cell_length_b [8.1645]
_cell_length_c [8.2476]
_cell_angle_alpha [109.3993]
_cell_angle_beta [109.3194]
_cell_angle_gamma [108.4516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSbO3]
_chemical_formula_sum '[Na6 Sb6 O18]'
_cell_volume [426.4462]
_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 2 0.0141 0.9825 0.3221 1
Na Na1 2 0.3294 0.3480 0.2982 1
Na Na2 1 0.0000 0.5000 0.0000 1
Na Na3 1 0.5000 0.0000 0.0000 1
Sb Sb4 2 0.1593 0.6633 0.5011 1
Sb Sb5 2 0.3402 0.5033 0.8405 1
Sb Sb6 2 0.4987 0.8402 0.3372 1
O O7 2 0.0101 0.3630 0.3664 1
O O8 2 0.0479 0.3347 0.7178 1
O O9 2 0.2744 0.9564 0.6609 1
O O10 2 0.2826 0.6220 0.3284 1
O O11 2 0.3355 0.7198 0.0461 1
O O12 2 0.3368 0.2948 0.6187 1
O O13 2 0.3587 0.3631 0.0034 1
O O14 2 0.3618 0.0086 0.3645 1
O O15 2 0.3838 0.6728 0.7141 1
] | 2.239 | 0.066 | 0.4804 | 0.0675 |
MP | Fe3O4 | data_[Fe12O16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4387]
_cell_length_b [6.0071]
_cell_length_c [6.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [312.9045]
_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
[
Fe Fe0 4 0.1261 0.0000 0.3828 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0072 0.2595 0.7455 1
O O5 4 0.2425 0.5000 0.7484 1
O O6 4 0.2449 0.5000 0.2344 1
] | 0.032 | 0.076 | 0.0266 | 0.0752 |
MP | SrLaCoO4 | data_[Sr4La4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [Cmcm]
_cell_length_a [5.4334]
_cell_length_b [12.6039]
_cell_length_c [5.4503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLaCoO4]
_chemical_formula_sum '[Sr4 La4 Co4 O16]'
_cell_volume [373.2485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3940 0.2500 1
La La1 4 0.0000 0.1119 0.2500 1
Co Co2 4 0.0000 0.2510 0.7500 1
O O3 8 0.2500 0.2500 0.0000 1
O O4 4 0.0000 0.0751 0.7500 1
O O5 4 0.0000 0.4119 0.7500 1
] | 0.699 | 0.024 | 0.2541 | 0.0305 |
MP | U(OF)2 | data_[U3O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2457]
_cell_length_b [4.2457]
_cell_length_c [16.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [U(OF)2]
_chemical_formula_sum '[U3 O6 F6]'
_cell_volume [263.8641]
_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
[
U U0 3 0.0000 0.0000 0.0000 1
O O1 6 0.0000 0.0000 0.1052 1
F F2 6 0.0000 0.0000 0.3394 1
] | 2.104 | 0.0 | 0.4664 | 0.0 |
MP | Bi26Mo10O69 | data_[Bi26Mo10O69]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9397]
_cell_length_b [11.9647]
_cell_length_c [25.3218]
_cell_angle_alpha [102.8381]
_cell_angle_beta [90.0224]
_cell_angle_gamma [90.6478]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi26Mo10O69]
_chemical_formula_sum '[Bi26 Mo10 O69]'
_cell_volume [1754.4367]
_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
[
Bi Bi0 1 0.0071 0.4180 0.9068 1
Bi Bi1 1 0.0092 0.5795 0.5929 1
Bi Bi2 1 0.0140 0.2543 0.5995 1
Bi Bi3 1 0.0147 0.7410 0.8993 1
Bi Bi4 1 0.0918 0.3412 0.2537 1
Bi Bi5 1 0.0951 0.6564 0.2462 1
Bi Bi6 1 0.4061 0.5400 0.8252 1
Bi Bi7 1 0.4086 0.4590 0.6743 1
Bi Bi8 1 0.4335 0.9952 0.5121 1
Bi Bi9 1 0.4964 0.1377 0.6760 1
Bi Bi10 1 0.4973 0.2329 0.3407 1
Bi Bi11 1 0.4990 0.1400 0.1772 1
Bi Bi12 1 0.5002 0.7651 0.6594 1
Bi Bi13 1 0.5024 0.8618 0.3243 1
Bi Bi14 1 0.5037 0.2337 0.8403 1
Bi Bi15 1 0.5069 0.7676 0.1613 1
Bi Bi16 1 0.5145 0.8586 0.8232 1
Bi Bi17 1 0.5768 0.9943 0.9970 1
Bi Bi18 1 0.5923 0.5393 0.3255 1
Bi Bi19 1 0.5927 0.4580 0.1746 1
Bi Bi20 1 0.9052 0.3431 0.7537 1
Bi Bi21 1 0.9105 0.6555 0.7447 1
Bi Bi22 1 0.9843 0.7461 0.4005 1
Bi Bi23 1 0.9880 0.2560 0.0991 1
Bi Bi24 1 0.9908 0.4200 0.4066 1
Bi Bi25 1 0.9927 0.5803 0.0937 1
Mo Mo26 1 0.0062 0.9248 0.0773 1
Mo Mo27 1 0.0100 0.0006 0.2501 1
Mo Mo28 1 0.0160 0.0891 0.9267 1
Mo Mo29 1 0.4902 0.3330 0.0114 1
Mo Mo30 1 0.4963 0.6685 0.4893 1
Mo Mo31 1 0.5044 0.3332 0.5112 1
Mo Mo32 1 0.5067 0.6740 0.9888 1
Mo Mo33 1 0.9934 0.9229 0.5798 1
Mo Mo34 1 0.9942 0.9988 0.7483 1
Mo Mo35 1 0.9959 0.0774 0.4245 1
O O36 1 0.0216 0.7971 0.6072 1
O O37 1 0.0335 0.1375 0.0007 1
O O38 1 0.0649 0.5600 0.8654 1
O O39 1 0.0664 0.4365 0.6331 1
O O40 1 0.1281 0.8795 0.5097 1
O O41 1 0.1726 0.8753 0.7436 1
O O42 1 0.1737 0.1245 0.7554 1
O O43 1 0.1848 0.9892 0.1915 1
O O44 1 0.1929 0.0126 0.3074 1
O O45 1 0.2053 0.9489 0.8923 1
O O46 1 0.2217 0.4994 0.7495 1
O O47 1 0.2297 0.0401 0.5933 1
O O48 1 0.2303 0.7427 0.3372 1
O O49 1 0.2341 0.2586 0.1636 1
O O50 1 0.2494 0.3687 0.3448 1
O O51 1 0.2507 0.6325 0.1559 1
O O52 1 0.2519 0.3618 0.8403 1
O O53 1 0.2525 0.6137 0.4487 1
O O54 1 0.2534 0.3915 0.0530 1
O O55 1 0.2551 0.6339 0.6606 1
O O56 1 0.2691 0.2721 0.6657 1
O O57 1 0.2725 0.7253 0.8335 1
O O58 1 0.2767 0.5767 0.9734 1
O O59 1 0.2774 0.0186 0.4272 1
O O60 1 0.2819 0.4334 0.5258 1
O O61 1 0.2862 0.9817 0.0742 1
O O62 1 0.2876 0.4998 0.2500 1
O O63 1 0.3487 0.0411 0.9256 1
O O64 1 0.4052 0.2066 0.5336 1
O O65 1 0.4057 0.2379 0.2568 1
O O66 1 0.4104 0.7616 0.2442 1
O O67 1 0.4236 0.8056 0.9677 1
O O68 1 0.4304 0.3087 0.9400 1
O O69 1 0.4502 0.6916 0.5612 1
O O70 1 0.5556 0.3052 0.4395 1
O O71 1 0.5574 0.6976 0.0603 1
O O72 1 0.5716 0.2025 0.0315 1
O O73 1 0.5901 0.8005 0.4710 1
O O74 1 0.5927 0.2371 0.7564 1
O O75 1 0.5990 0.7612 0.7428 1
O O76 1 0.7122 0.4987 0.7489 1
O O77 1 0.7183 0.9912 0.5764 1
O O78 1 0.7198 0.5695 0.4725 1
O O79 1 0.7214 0.4307 0.0266 1
O O80 1 0.7270 0.7262 0.3348 1
O O81 1 0.7299 0.2745 0.1663 1
O O82 1 0.7449 0.3639 0.3397 1
O O83 1 0.7450 0.6150 0.9484 1
O O84 1 0.7462 0.6356 0.1601 1
O O85 1 0.7471 0.3725 0.8443 1
O O86 1 0.7483 0.3897 0.5514 1
O O87 1 0.7497 0.6293 0.6547 1
O O88 1 0.7665 0.9820 0.9220 1
O O89 1 0.7667 0.2566 0.6630 1
O O90 1 0.7704 0.7348 0.8354 1
O O91 1 0.7786 0.4993 0.2502 1
O O92 1 0.8120 0.9600 0.3928 1
O O93 1 0.8125 0.0125 0.8057 1
O O94 1 0.8150 0.0394 0.1056 1
O O95 1 0.8256 0.9855 0.6881 1
O O96 1 0.8287 0.8754 0.2440 1
O O97 1 0.8317 0.1249 0.2565 1
O O98 1 0.8887 0.8731 0.0099 1
O O99 1 0.8988 0.1274 0.4918 1
O O100 1 0.9339 0.4392 0.1336 1
O O101 1 0.9340 0.5630 0.3669 1
O O102 1 0.9461 0.2099 0.8981 1
O O103 1 0.9922 0.1971 0.3921 1
O O104 1 0.9973 0.8046 0.1087 1
] | 1.554 | 0.191 | 0.401 | 0.1509 |
MP | SmGa6 | data_[Sm2Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [17.8515]
_cell_length_b [17.8515]
_cell_length_c [13.1068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmGa6]
_chemical_formula_sum '[Sm2 Ga12]'
_cell_volume [4176.8580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.5000 0.0000 1
Ga Ga1 8 0.0000 0.1078 0.4028 1
Ga Ga2 4 0.0000 0.5000 0.2188 1
] | 0.112 | 1.716 | 0.0702 | 0.6085 |
MP | K3B(SO4)3 | data_[K24B8S24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.2133]
_cell_length_b [14.6054]
_cell_length_c [22.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [K3B(SO4)3]
_chemical_formula_sum '[K24 B8 S24 O96]'
_cell_volume [2403.2053]
_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
[
K K0 16 0.1420 0.1165 0.6792 1
K K1 8 0.2500 0.0594 0.0000 1
B B2 8 0.0000 0.2500 0.4177 1
S S3 16 0.1481 0.1217 0.8433 1
S S4 8 0.2500 0.1857 0.5000 1
O O5 16 0.0108 0.1655 0.3848 1
O O6 16 0.0389 0.0792 0.7965 1
O O7 16 0.1009 0.1325 0.5259 1
O O8 16 0.1729 0.2444 0.9552 1
O O9 16 0.2307 0.1959 0.1764 1
O O10 16 0.2433 0.0539 0.8803 1
] | 5.292 | 0.0 | 0.6874 | 0.0 |
MP | SnH6CI3N | data_[Sn4H24C4I12N4]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0565]
_cell_length_b [9.0579]
_cell_length_c [12.5566]
_cell_angle_alpha [89.1623]
_cell_angle_beta [88.9500]
_cell_angle_gamma [89.4922]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SnH6CI3N]
_chemical_formula_sum '[Sn4 H24 C4 I12 N4]'
_cell_volume [1029.7334]
_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 1 0.4986 0.4977 0.4900 1
Sn Sn1 1 0.5003 0.5006 0.9900 1
Sn Sn2 1 0.9983 0.0034 0.4896 1
Sn Sn3 1 0.9999 0.0004 0.9899 1
H H4 1 0.0196 0.3974 0.6183 1
H H5 1 0.0346 0.4025 0.1173 1
H H6 1 0.0782 0.5707 0.6117 1
H H7 1 0.0806 0.5793 0.1168 1
H H8 1 0.1117 0.4801 0.2937 1
H H9 1 0.1124 0.4706 0.7926 1
H H10 1 0.3987 0.0344 0.1173 1
H H11 1 0.4014 0.0673 0.7949 1
H H12 1 0.4035 0.9536 0.6179 1
H H13 1 0.4193 0.9256 0.2985 1
H H14 1 0.4721 0.1163 0.2943 1
H H15 1 0.4908 0.8887 0.7977 1
H H16 1 0.5086 0.1029 0.6143 1
H H17 1 0.5230 0.8969 0.1209 1
H H18 1 0.5778 0.0714 0.1132 1
H H19 1 0.5860 0.9349 0.6181 1
H H20 1 0.5984 0.0539 0.7927 1
H H21 1 0.6111 0.9747 0.2934 1
H H22 1 0.8983 0.5376 0.6189 1
H H23 1 0.9034 0.5348 0.1139 1
H H24 1 0.9191 0.4265 0.7975 1
H H25 1 0.9222 0.4216 0.2965 1
H H26 1 0.9662 0.6145 0.2934 1
H H27 1 0.9766 0.6155 0.7935 1
C C28 1 0.0025 0.5040 0.7664 1
C C29 1 0.4968 0.0022 0.7670 1
C C30 1 0.5004 0.0052 0.2673 1
C C31 1 0.9999 0.5049 0.2663 1
I I32 1 0.0003 0.0014 0.7465 1
I I33 1 0.0006 0.0005 0.2466 1
I I34 1 0.2390 0.2453 0.9939 1
I I35 1 0.2486 0.7489 0.4945 1
I I36 1 0.2510 0.7484 0.9950 1
I I37 1 0.2550 0.2475 0.4918 1
I I38 1 0.4998 0.5019 0.2465 1
I I39 1 0.5006 0.4986 0.7465 1
I I40 1 0.7456 0.2424 0.9922 1
I I41 1 0.7460 0.7382 0.9927 1
I I42 1 0.7477 0.7550 0.4955 1
I I43 1 0.7538 0.2542 0.4912 1
N N44 1 0.0034 0.5045 0.1473 1
N N45 1 0.4987 0.9984 0.6480 1
N N46 1 0.4993 0.0018 0.1484 1
N N47 1 0.9993 0.5021 0.6475 1
] | 1.354 | 0.035 | 0.3728 | 0.0411 |
MP | KAcTe2 | data_[K4Ac4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ac 1.1000 1.9500 1.2600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2187]
_cell_length_b [8.2187]
_cell_length_c [8.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KAcTe2]
_chemical_formula_sum '[K4 Ac4 Te8]'
_cell_volume [555.1411]
_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 0.0000 0.0000 1
Ac Ac1 4 0.0000 0.0000 0.5000 1
Te Te2 8 0.2500 0.2500 0.2500 1
] | 0.862 | 0.0 | 0.2886 | 0.0 |
MP | TcSO6F | data_[Tc4S4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
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 [7.3176]
_cell_length_b [8.3495]
_cell_length_c [9.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TcSO6F]
_chemical_formula_sum '[Tc4 S4 O24 F4]'
_cell_volume [560.9148]
_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
[
Tc Tc0 4 0.2541 0.1532 0.3458 1
S S1 4 0.0853 0.7249 0.9264 1
O O2 4 0.0288 0.6651 0.0617 1
O O3 4 0.0337 0.1518 0.1473 1
O O4 4 0.1401 0.6023 0.8280 1
O O5 4 0.2514 0.1430 0.8373 1
O O6 4 0.3519 0.1106 0.5189 1
O O7 4 0.4127 0.0956 0.2365 1
F F8 4 0.2683 0.6819 0.4795 1
] | 2.721 | 0.0 | 0.5252 | 0.0 |
MP | Li2CrO2 | data_[Li4Cr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4897]
_cell_length_b [2.9633]
_cell_length_c [6.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2CrO2]
_chemical_formula_sum '[Li4 Cr2 O4]'
_cell_volume [100.2288]
_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 0.3673 0.2500 0.5768 1
Li Li1 2 0.3697 0.7500 0.0782 1
Cr Cr2 2 0.0004 0.2500 0.2442 1
O O3 2 0.2575 0.7500 0.3616 1
O O4 2 0.2597 0.2500 0.8623 1
] | 2.509 | 0.086 | 0.5064 | 0.0827 |
MP | PSN(Cl2O)2 | data_[P24S24N24Cl96O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
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_1/c]
_cell_length_a [15.5604]
_cell_length_b [19.4485]
_cell_length_c [17.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PSN(Cl2O)2]
_chemical_formula_sum '[P24 S24 N24 Cl96 O48]'
_cell_volume [5284.1494]
_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
[
P P0 4 0.0464 0.6408 0.3773 1
P P1 4 0.1226 0.1318 0.4675 1
P P2 4 0.2228 0.6333 0.7332 1
P P3 4 0.2778 0.1120 0.7544 1
P P4 4 0.3805 0.6124 0.0586 1
P P5 4 0.4514 0.1147 0.1025 1
S S6 4 0.0373 0.6301 0.7345 1
S S7 4 0.1325 0.1334 0.0839 1
S S8 4 0.1951 0.6123 0.0450 1
S S9 4 0.3069 0.1135 0.4735 1
S S10 4 0.3651 0.6216 0.4110 1
S S11 4 0.4623 0.1228 0.7596 1
N N12 4 0.0423 0.1698 0.0964 1
N N13 4 0.1301 0.6645 0.7407 1
N N14 4 0.2158 0.1337 0.5051 1
N N15 4 0.2868 0.5902 0.0792 1
N N16 4 0.3723 0.0856 0.7441 1
N N17 4 0.4578 0.5875 0.4213 1
Cl Cl18 4 0.0174 0.6149 0.6166 1
Cl Cl19 4 0.0411 0.1381 0.5517 1
Cl Cl20 4 0.0541 0.6229 0.2652 1
Cl Cl21 4 0.0875 0.5545 0.4274 1
Cl Cl22 4 0.0908 0.0483 0.4069 1
Cl Cl23 4 0.0943 0.2102 0.3976 1
Cl Cl24 4 0.1336 0.7120 0.4017 1
Cl Cl25 4 0.1699 0.7050 0.1018 1
Cl Cl26 4 0.1778 0.1131 0.1962 1
Cl Cl27 4 0.1994 0.0448 0.7037 1
Cl Cl28 4 0.2420 0.1178 0.8632 1
Cl Cl29 4 0.2486 0.2030 0.7086 1
Cl Cl30 4 0.2504 0.5494 0.7940 1
Cl Cl31 4 0.2544 0.6113 0.6261 1
Cl Cl32 4 0.3044 0.7049 0.7700 1
Cl Cl33 4 0.3288 0.1875 0.3884 1
Cl Cl34 4 0.3306 0.6021 0.2960 1
Cl Cl35 4 0.3649 0.0526 0.0545 1
Cl Cl36 4 0.4063 0.6198 0.9483 1
Cl Cl37 4 0.4190 0.7018 0.1046 1
Cl Cl38 4 0.4205 0.2097 0.0699 1
Cl Cl39 4 0.4307 0.1124 0.2148 1
Cl Cl40 4 0.4593 0.5421 0.1030 1
Cl Cl41 4 0.4874 0.1065 0.8770 1
O O42 4 0.0251 0.1812 0.7460 1
O O43 4 0.0335 0.5626 0.7683 1
O O44 4 0.1260 0.0672 0.0473 1
O O45 4 0.1323 0.5651 0.0732 1
O O46 4 0.1911 0.1837 0.0554 1
O O47 4 0.1940 0.6299 0.9648 1
O O48 4 0.3056 0.5816 0.4539 1
O O49 4 0.3074 0.0482 0.4343 1
O O50 4 0.3651 0.6955 0.4180 1
O O51 4 0.3714 0.1275 0.5321 1
O O52 4 0.4600 0.1965 0.7510 1
O O53 4 0.4725 0.5835 0.7774 1
] | 3.998 | 0.136 | 0.6176 | 0.1172 |
MP | LiMnPO4F | data_[Li8Mn8P8O32F8]
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
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 [Pna2_1]
_cell_length_a [12.5222]
_cell_length_b [6.1614]
_cell_length_c [10.8576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnPO4F]
_chemical_formula_sum '[Li8 Mn8 P8 O32 F8]'
_cell_volume [837.7129]
_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 0.1058 0.8986 0.4654 1
Li Li1 4 0.1139 0.3013 0.6724 1
Mn Mn2 4 0.1221 0.9908 0.0045 1
Mn Mn3 4 0.2419 0.7358 0.7468 1
P P4 4 0.0047 0.1506 0.2413 1
P P5 4 0.1847 0.4913 0.0022 1
O O6 4 0.0023 0.9896 0.6191 1
O O7 4 0.0039 0.0047 0.8510 1
O O8 4 0.0883 0.6810 0.7394 1
O O9 4 0.1077 0.2854 0.2438 1
O O10 4 0.1096 0.2979 0.9815 1
O O11 4 0.1109 0.6837 0.0303 1
O O12 4 0.2298 0.9395 0.6040 1
O O13 4 0.2423 0.0333 0.3884 1
F F14 4 0.2297 0.9862 0.8799 1
F F15 4 0.2408 0.4586 0.6297 1
] | 1.147 | 0.32 | 0.3404 | 0.2184 |
MP | KTa5O13 | data_[K4Ta20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.7322]
_cell_length_b [10.8530]
_cell_length_c [17.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KTa5O13]
_chemical_formula_sum '[K4 Ta20 O52]'
_cell_volume [1059.1209]
_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 0.2030 0.6745 0.2500 1
Ta Ta1 8 0.1607 0.0635 0.0759 1
Ta Ta2 8 0.3455 0.1333 0.6369 1
Ta Ta3 4 0.3347 0.7500 0.0000 1
O O4 8 0.0894 0.0173 0.6362 1
O O5 8 0.1297 0.6067 0.5031 1
O O6 8 0.1354 0.2175 0.1267 1
O O7 8 0.3602 0.1254 0.5127 1
O O8 8 0.3998 0.7480 0.1114 1
O O9 8 0.4079 0.5048 0.6346 1
O O10 4 0.3663 0.1514 0.7500 1
] | 3.199 | 0.0 | 0.5635 | 0.0 |
MP | Li3Fe2OF5 | data_[Li6Fe4O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2614]
_cell_length_b [5.2661]
_cell_length_c [9.4915]
_cell_angle_alpha [100.7620]
_cell_angle_beta [100.6431]
_cell_angle_gamma [108.8327]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2OF5]
_chemical_formula_sum '[Li6 Fe4 O2 F10]'
_cell_volume [235.8852]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1139 0.8631 0.7294 1
Li Li1 1 0.2172 0.4627 0.9259 1
Li Li2 1 0.4661 0.2169 0.4369 1
Li Li3 1 0.5402 0.7876 0.5830 1
Li Li4 1 0.7945 0.5396 0.0833 1
Li Li5 1 0.8756 0.1220 0.2419 1
Fe Fe6 1 0.0395 0.2905 0.5836 1
Fe Fe7 1 0.2924 0.0434 0.0825 1
Fe Fe8 1 0.3694 0.6226 0.2397 1
Fe Fe9 1 0.7095 0.9638 0.9270 1
O O10 1 0.0451 0.2965 0.0853 1
O O11 1 0.5466 0.7947 0.0829 1
F F12 1 0.1254 0.8892 0.2539 1
F F13 1 0.2414 0.4519 0.4219 1
F F14 1 0.2772 0.0524 0.5835 1
F F15 1 0.3600 0.6506 0.7439 1
F F16 1 0.4480 0.2126 0.9122 1
F F17 1 0.6212 0.3580 0.2500 1
F F18 1 0.6782 0.9682 0.4210 1
F F19 1 0.8010 0.5280 0.5832 1
F F20 1 0.8767 0.0874 0.7466 1
F F21 1 0.9776 0.7151 0.9159 1
] | 2.871 | 0.096 | 0.5378 | 0.09 |
MP | Li7Mn4(P2O7)4 | data_[Li14Mn8P16O56]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8678]
_cell_length_b [9.8926]
_cell_length_c [11.3693]
_cell_angle_alpha [102.5434]
_cell_angle_beta [90.1850]
_cell_angle_gamma [90.1459]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn4(P2O7)4]
_chemical_formula_sum '[Li14 Mn8 P16 O56]'
_cell_volume [1083.3458]
_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 0.0586 0.3569 0.4744 1
Li Li1 2 0.0897 0.3463 0.9565 1
Li Li2 2 0.1070 0.9145 0.9715 1
Li Li3 2 0.2800 0.1138 0.4488 1
Li Li4 2 0.3928 0.4131 0.9705 1
Li Li5 2 0.4082 0.8137 0.4446 1
Li Li6 2 0.4088 0.8445 0.9587 1
Mn Mn7 2 0.0768 0.2013 0.6723 1
Mn Mn8 2 0.2138 0.7466 0.1791 1
Mn Mn9 2 0.2846 0.2490 0.1791 1
Mn Mn10 2 0.4203 0.6988 0.6704 1
P P11 2 0.0452 0.4771 0.2422 1
P P12 2 0.0685 0.0611 0.2433 1
P P13 2 0.1520 0.8764 0.5781 1
P P14 2 0.2052 0.6193 0.8923 1
P P15 2 0.2964 0.1179 0.8919 1
P P16 2 0.3504 0.3790 0.5778 1
P P17 2 0.4356 0.5609 0.2426 1
P P18 2 0.4564 0.9779 0.2431 1
O O19 2 0.0307 0.6240 0.2129 1
O O20 2 0.0609 0.7856 0.4852 1
O O21 2 0.0658 0.0642 0.1107 1
O O22 2 0.0768 0.4797 0.3717 1
O O23 2 0.0805 0.8855 0.7080 1
O O24 2 0.0868 0.9155 0.2699 1
O O25 2 0.1025 0.5972 0.7791 1
O O26 2 0.1371 0.7242 0.9982 1
O O27 2 0.1384 0.3898 0.1460 1
O O28 2 0.1698 0.0251 0.5612 1
O O29 2 0.1712 0.1834 0.8482 1
O O30 2 0.1758 0.1631 0.3112 1
O O31 2 0.2079 0.3184 0.5807 1
O O32 2 0.2244 0.4806 0.9254 1
O O33 2 0.2772 0.9786 0.9227 1
O O34 2 0.2946 0.8161 0.5916 1
O O35 2 0.3311 0.6824 0.8466 1
O O36 2 0.3319 0.6660 0.3071 1
O O37 2 0.3481 0.5301 0.5650 1
O O38 2 0.3634 0.8974 0.1435 1
O O39 2 0.3689 0.2207 0.9976 1
O O40 2 0.3977 0.0952 0.7757 1
O O41 2 0.4145 0.9744 0.3703 1
O O42 2 0.4160 0.3807 0.7089 1
O O43 2 0.4221 0.4143 0.2732 1
O O44 2 0.4367 0.2793 0.4855 1
O O45 2 0.4374 0.5563 0.1090 1
O O46 2 0.4735 0.1315 0.2247 1
] | 0.287 | 0.012 | 0.1403 | 0.0176 |
MP | Dy3Fe5O12 | data_[Dy24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5373]
_cell_length_b [12.5373]
_cell_length_c [12.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Dy3Fe5O12]
_chemical_formula_sum '[Dy24 Fe40 O96]'
_cell_volume [1970.6644]
_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 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0259 0.0577 0.6511 1
] | 1.903 | 0.022 | 0.4442 | 0.0285 |
MP | Ba2NbRhO6 | data_[Ba8Nb4Rh4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2148]
_cell_length_b [8.2148]
_cell_length_c [8.2148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NbRhO6]
_chemical_formula_sum '[Ba8 Nb4 Rh4 O24]'
_cell_volume [554.3613]
_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
Nb Nb1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2536 1
] | 0.889 | 0.0 | 0.2939 | 0.0 |
MP | LiNi2(PO4)3 | data_[Li4Ni8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5644]
_cell_length_b [8.8589]
_cell_length_c [14.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi2(PO4)3]
_chemical_formula_sum '[Li4 Ni8 P12 O48]'
_cell_volume [930.3877]
_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 0.3692 0.2195 0.1863 1
Ni Ni1 4 0.1324 0.5234 0.3824 1
Ni Ni2 4 0.3626 0.5334 0.1153 1
P P3 4 0.0408 0.1149 0.6480 1
P P4 4 0.2657 0.6088 0.6495 1
P P5 4 0.4669 0.2493 0.0083 1
O O6 4 0.0036 0.5352 0.7769 1
O O7 4 0.0287 0.2121 0.1590 1
O O8 4 0.0563 0.6207 0.6140 1
O O9 4 0.1066 0.5681 0.9719 1
O O10 4 0.2398 0.5497 0.5436 1
O O11 4 0.2415 0.0813 0.6787 1
O O12 4 0.3265 0.1371 0.9205 1
O O13 4 0.3439 0.6711 0.4040 1
O O14 4 0.3646 0.7370 0.1841 1
O O15 4 0.3771 0.0112 0.2387 1
O O16 4 0.3839 0.1832 0.5682 1
O O17 4 0.4850 0.6293 0.0463 1
] | 0.013 | 0.14 | 0.013 | 0.1198 |
MP | BaI2 | data_[Ba4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0237]
_cell_length_b [5.4193]
_cell_length_c [10.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaI2]
_chemical_formula_sum '[Ba4 I8]'
_cell_volume [530.2678]
_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 0.2454 0.2500 0.1144 1
I I1 4 0.0229 0.2500 0.8355 1
I I2 4 0.1418 0.2500 0.4273 1
] | 3.453 | 0.0 | 0.5819 | 0.0 |
MP | Hg3(SCl)2 | data_[Hg96S64Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [18.4760]
_cell_length_b [18.4760]
_cell_length_c [18.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Hg3(SCl)2]
_chemical_formula_sum '[Hg96 S64 Cl64]'
_cell_volume [6306.9683]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 24 0.0000 0.1352 0.1448 1
Hg Hg1 24 0.0000 0.3588 0.3840 1
Hg Hg2 24 0.0000 0.3633 0.1159 1
Hg Hg3 24 0.1430 0.3570 0.2500 1
S S4 48 0.1182 0.1319 0.3687 1
S S5 16 0.1317 0.1317 0.1317 1
Cl Cl6 24 0.0000 0.2590 0.2450 1
Cl Cl7 12 0.0000 0.0000 0.2441 1
Cl Cl8 8 0.2500 0.2500 0.2500 1
Cl Cl9 6 0.0000 0.0000 0.5000 1
Cl Cl10 6 0.0000 0.2500 0.5000 1
Cl Cl11 6 0.0000 0.5000 0.2500 1
Cl Cl12 2 0.0000 0.0000 0.0000 1
] | 1.793 | 0.006 | 0.4313 | 0.0101 |
MP | LiMn4(PO4)3 | data_[Li4Mn16P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.3128]
_cell_length_b [6.6911]
_cell_length_c [15.0618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li4 Mn16 P12 O48]'
_cell_volume [938.5486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1554 0.0000 0.4914 1
Li Li1 1 0.1581 0.0000 0.8275 1
Li Li2 1 0.1614 0.0000 0.1639 1
Li Li3 1 0.3421 0.5000 0.3224 1
Mn Mn4 2 0.0076 0.2533 0.0055 1
Mn Mn5 2 0.4945 0.2476 0.8326 1
Mn Mn6 2 0.4946 0.2595 0.1667 1
Mn Mn7 2 0.5094 0.2520 0.5025 1
Mn Mn8 2 0.9940 0.2486 0.6612 1
Mn Mn9 2 0.9991 0.2593 0.3322 1
Mn Mn10 1 0.3530 0.5000 0.6594 1
Mn Mn11 1 0.6450 0.0000 0.0058 1
Mn Mn12 1 0.6554 0.0000 0.3404 1
Mn Mn13 1 0.8498 0.5000 0.8402 1
P P14 1 0.1727 0.5000 0.8264 1
P P15 1 0.1795 0.5000 0.4930 1
P P16 1 0.1799 0.5000 0.1641 1
P P17 1 0.3185 0.0000 0.6624 1
P P18 1 0.3196 0.0000 0.3296 1
P P19 1 0.3234 0.0000 0.9919 1
P P20 1 0.6725 0.5000 0.6763 1
P P21 1 0.6819 0.5000 0.3344 1
P P22 1 0.6825 0.5000 0.0048 1
P P23 1 0.8213 0.0000 0.5067 1
P P24 1 0.8228 0.0000 0.1748 1
P P25 1 0.8235 0.0000 0.8374 1
O O26 2 0.1146 0.3084 0.7810 1
O O27 2 0.1237 0.3065 0.4507 1
O O28 2 0.1240 0.3056 0.1203 1
O O29 2 0.3792 0.1916 0.6188 1
O O30 2 0.3828 0.1898 0.2860 1
O O31 2 0.3863 0.1877 0.9484 1
O O32 2 0.6159 0.3110 0.7223 1
O O33 2 0.6217 0.3087 0.3812 1
O O34 2 0.6250 0.3079 0.0490 1
O O35 2 0.8778 0.1903 0.5499 1
O O36 2 0.8794 0.1895 0.2178 1
O O37 2 0.8809 0.1908 0.8851 1
O O38 1 0.1251 0.5000 0.9251 1
O O39 1 0.1402 0.5000 0.2655 1
O O40 1 0.1438 0.5000 0.5964 1
O O41 1 0.1524 0.0000 0.6442 1
O O42 1 0.1530 0.0000 0.3126 1
O O43 1 0.1548 0.0000 0.9771 1
O O44 1 0.3411 0.5000 0.8070 1
O O45 1 0.3472 0.5000 0.1561 1
O O46 1 0.3499 0.5000 0.4837 1
O O47 1 0.3538 0.0000 0.7641 1
O O48 1 0.3603 0.0000 0.4310 1
O O49 1 0.3650 0.0000 0.0937 1
O O50 1 0.6207 0.5000 0.5777 1
O O51 1 0.6220 0.5000 0.2375 1
O O52 1 0.6389 0.5000 0.9031 1
O O53 1 0.6502 0.0000 0.1875 1
O O54 1 0.6512 0.0000 0.5066 1
O O55 1 0.6558 0.0000 0.8591 1
O O56 1 0.8428 0.5000 0.6931 1
O O57 1 0.8461 0.5000 0.3451 1
O O58 1 0.8504 0.5000 0.0073 1
O O59 1 0.8550 0.0000 0.0709 1
O O60 1 0.8642 0.0000 0.4039 1
O O61 1 0.8701 0.0000 0.7399 1
] | 2.867 | 0.059 | 0.5375 | 0.0618 |
MP | Ta2Se17Br12 | data_[Ta4Se34Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3180]
_cell_length_b [14.1584]
_cell_length_c [14.1734]
_cell_angle_alpha [111.7100]
_cell_angle_beta [97.6004]
_cell_angle_gamma [99.7989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ta2Se17Br12]
_chemical_formula_sum '[Ta4 Se34 Br24]'
_cell_volume [2211.0024]
_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
[
Ta Ta0 2 0.1573 0.2795 0.0092 1
Ta Ta1 2 0.3106 0.7236 0.5207 1
Se Se2 2 0.0547 0.0316 0.4084 1
Se Se3 2 0.0869 0.1087 0.2908 1
Se Se4 2 0.1224 0.3998 0.6715 1
Se Se5 2 0.1250 0.2923 0.3894 1
Se Se6 2 0.1620 0.5836 0.7421 1
Se Se7 2 0.1948 0.6304 0.9235 1
Se Se8 2 0.2439 0.0696 0.5042 1
Se Se9 2 0.2476 0.1908 0.6656 1
Se Se10 2 0.2795 0.8999 0.2276 1
Se Se11 2 0.3046 0.3681 0.6539 1
Se Se12 2 0.3128 0.3314 0.4727 1
Se Se13 2 0.3288 0.9047 0.9749 1
Se Se14 2 0.3403 0.0154 0.1524 1
Se Se15 2 0.3883 0.6628 0.1482 1
Se Se16 2 0.3937 0.6485 0.9628 1
Se Se17 2 0.4487 0.8382 0.2452 1
Se Se18 2 0.4788 0.8266 0.9805 1
Br Br19 2 0.0106 0.1732 0.0604 1
Br Br20 2 0.0197 0.2715 0.8575 1
Br Br21 2 0.1146 0.4485 0.1209 1
Br Br22 2 0.1514 0.5659 0.4884 1
Br Br23 2 0.1865 0.7580 0.3849 1
Br Br24 2 0.2043 0.1130 0.8907 1
Br Br25 2 0.2291 0.8345 0.6650 1
Br Br26 2 0.3064 0.2942 0.1582 1
Br Br27 2 0.3180 0.3850 0.9569 1
Br Br28 2 0.3958 0.6082 0.3768 1
Br Br29 2 0.4321 0.6779 0.6471 1
Br Br30 2 0.4607 0.8821 0.5487 1
] | 1.396 | 0.0 | 0.379 | 0.0 |
MP | Li2MnP2O7 | data_[Li4Mn2P4O14]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1156]
_cell_length_b [7.1044]
_cell_length_c [8.6598]
_cell_angle_alpha [94.8656]
_cell_angle_beta [92.8422]
_cell_angle_gamma [108.9295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnP2O7]
_chemical_formula_sum '[Li4 Mn2 P4 O14]'
_cell_volume [295.6376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0144 0.3355 0.6760 1
Li Li1 1 0.0568 0.9298 0.4012 1
Li Li2 1 0.4198 0.3772 0.1553 1
Li Li3 1 0.5839 0.6254 0.8518 1
Mn Mn4 1 0.0016 0.0042 0.0048 1
Mn Mn5 1 0.5094 0.5075 0.4950 1
P P6 1 0.1256 0.7690 0.6916 1
P P7 1 0.4627 0.8171 0.2044 1
P P8 1 0.5477 0.1827 0.7977 1
P P9 1 0.8719 0.2281 0.3165 1
O O10 1 0.0157 0.2492 0.1656 1
O O11 1 0.0781 0.2687 0.4611 1
O O12 1 0.2163 0.8942 0.2011 1
O O13 1 0.2996 0.6267 0.6871 1
O O14 1 0.3312 0.9957 0.6817 1
O O15 1 0.4060 0.2121 0.9449 1
O O16 1 0.4194 0.6303 0.2882 1
O O17 1 0.5822 0.7977 0.0469 1
O O18 1 0.5980 0.3626 0.7016 1
O O19 1 0.6556 0.3319 0.3264 1
O O20 1 0.7126 0.9863 0.3199 1
O O21 1 0.8185 0.1382 0.8201 1
O O22 1 0.9274 0.7313 0.5453 1
O O23 1 0.9824 0.7613 0.8422 1
] | 3.987 | 0.018 | 0.617 | 0.0243 |
MP | K5SnSb3 | data_[K20Sn4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9608]
_cell_length_b [8.8843]
_cell_length_c [19.0112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K5SnSb3]
_chemical_formula_sum '[K20 Sn4 Sb12]'
_cell_volume [1437.4082]
_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 0.1114 0.0062 0.9135 1
K K1 4 0.1574 0.1720 0.5795 1
K K2 4 0.1640 0.6594 0.2406 1
K K3 4 0.2611 0.5196 0.9225 1
K K4 4 0.4471 0.0074 0.2553 1
Sn Sn5 4 0.4865 0.1432 0.9133 1
Sb Sb6 4 0.1922 0.2338 0.7726 1
Sb Sb7 4 0.2380 0.7371 0.0804 1
Sb Sb8 4 0.4834 0.1880 0.0662 1
] | 0.7 | 0.002 | 0.2543 | 0.0042 |
MP | DyAlO3 | data_[Dy6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3097]
_cell_length_b [5.3097]
_cell_length_c [12.7382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [DyAlO3]
_chemical_formula_sum '[Dy6 Al6 O18]'
_cell_volume [311.0115]
_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
[
Dy Dy0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4244 0.2500 1
] | 5.166 | 0.041 | 0.6813 | 0.0465 |
MP | Li5MnV3O8 | data_[Li20Mn4V12O32]
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 [P4_332]
_cell_length_a [8.6530]
_cell_length_b [8.6530]
_cell_length_c [8.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li5MnV3O8]
_chemical_formula_sum '[Li20 Mn4 V12 O32]'
_cell_volume [647.8928]
_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 12 0.1115 0.8615 0.8750 1
Li Li1 8 0.0527 0.0527 0.0527 1
Mn Mn2 4 0.1250 0.8750 0.3750 1
V V3 12 0.1245 0.1255 0.6250 1
O O4 24 0.1112 0.1306 0.3858 1
O O5 8 0.1197 0.6197 0.8803 1
] | 1.794 | 0.064 | 0.4314 | 0.0659 |
MP | LiLa2SbO6 | data_[Li2La4Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6588]
_cell_length_b [5.8369]
_cell_length_c [9.8141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa2SbO6]
_chemical_formula_sum '[Li2 La4 Sb2 O12]'
_cell_volume [266.1510]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
La La1 4 0.2354 0.0522 0.2488 1
Sb Sb2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1653 0.1919 0.9516 1
O O4 4 0.2567 0.7160 0.9453 1
O O5 4 0.3584 0.0336 0.7605 1
] | 3.973 | 0.003 | 0.6161 | 0.0058 |
MP | Cu3Mo2(HO5)2 | data_[Cu3Mo2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
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 [5.4027]
_cell_length_b [5.6863]
_cell_length_c [7.6105]
_cell_angle_alpha [103.4262]
_cell_angle_beta [106.5020]
_cell_angle_gamma [97.3294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3Mo2(HO5)2]
_chemical_formula_sum '[Cu3 Mo2 H2 O10]'
_cell_volume [213.3050]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2288 0.0862 0.1929 1
Cu Cu1 1 0.0000 0.5000 0.0000 1
Mo Mo2 2 0.3145 0.2792 0.6919 1
H H3 2 0.2292 0.8267 0.8677 1
O O4 2 0.0211 0.2966 0.7631 1
O O5 2 0.1072 0.8207 0.9420 1
O O6 2 0.2308 0.2658 0.4446 1
O O7 2 0.4279 0.0019 0.7311 1
O O8 2 0.4368 0.4541 0.1675 1
] | 0.2 | 0.03 | 0.1082 | 0.0364 |
MP | Rb2S3 | data_[Rb8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.5619]
_cell_length_b [10.6835]
_cell_length_c [7.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2S3]
_chemical_formula_sum '[Rb8 S12]'
_cell_volume [643.0558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1061 0.5381 1
Rb Rb1 4 0.0000 0.4201 0.3091 1
S S2 8 0.2241 0.1579 0.1517 1
S S3 4 0.0000 0.1996 0.0068 1
] | 1.343 | 0.0 | 0.3712 | 0.0 |
MP | NaFeBO3 | data_[Na4Fe4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1180]
_cell_length_b [9.0157]
_cell_length_c [5.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFeBO3]
_chemical_formula_sum '[Na4 Fe4 B4 O12]'
_cell_volume [258.4039]
_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 0.3393 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
B B2 4 0.0000 0.3267 0.2500 1
O O3 8 0.2181 0.4004 0.1969 1
O O4 4 0.0000 0.1711 0.2500 1
] | 1.913 | 0.026 | 0.4454 | 0.0325 |
MP | K9InSe7 | data_[K36In4Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4201]
_cell_length_b [8.2970]
_cell_length_c [25.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K9InSe7]
_chemical_formula_sum '[K36 In4 Se28]'
_cell_volume [2342.3035]
_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 0.0433 0.7411 0.8343 1
K K1 4 0.0742 0.5593 0.0785 1
K K2 4 0.1434 0.0857 0.0427 1
K K3 4 0.2091 0.5759 0.7014 1
K K4 4 0.2348 0.0699 0.7839 1
K K5 4 0.2642 0.0571 0.4093 1
K K6 4 0.3355 0.5417 0.4354 1
K K7 4 0.3831 0.6397 0.0482 1
K K8 4 0.4860 0.5757 0.2277 1
In In9 4 0.4445 0.1958 0.1277 1
Se Se10 4 0.0265 0.1598 0.3032 1
Se Se11 4 0.0633 0.1301 0.8739 1
Se Se12 4 0.1232 0.7339 0.9686 1
Se Se13 4 0.2650 0.1896 0.6653 1
Se Se14 4 0.3447 0.6937 0.8213 1
Se Se15 4 0.4093 0.2449 0.5234 1
Se Se16 4 0.4657 0.6162 0.6484 1
] | 1.896 | 0.0 | 0.4434 | 0.0 |
MP | AuXeF9 | data_[Au4Xe4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.8652]
_cell_length_b [5.8652]
_cell_length_c [20.6781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [AuXeF9]
_chemical_formula_sum '[Au4 Xe4 F36]'
_cell_volume [711.3297]
_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
[
Au Au0 4 0.0000 0.5000 0.0000 1
Xe Xe1 4 0.0000 0.0000 0.1536 1
F F2 16 0.1375 0.3023 0.8274 1
F F3 16 0.1486 0.6944 0.0654 1
F F4 4 0.0000 0.0000 0.2498 1
] | 0.903 | 0.025 | 0.2967 | 0.0315 |
MP | Ca(CdP)2 | data_[Ca1Cd2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3212]
_cell_length_b [4.3212]
_cell_length_c [7.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(CdP)2]
_chemical_formula_sum '[Ca1 Cd2 P2]'
_cell_volume [114.3686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.3333 0.6667 0.6387 1
P P2 2 0.3333 0.6667 0.2391 1
] | 0.82 | 0.0 | 0.2801 | 0.0 |
MP | La3U2O10 | data_[La6U4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1266]
_cell_length_b [5.5563]
_cell_length_c [8.6062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3U2O10]
_chemical_formula_sum '[La6 U4 O20]'
_cell_volume [428.9333]
_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 0.0997 0.5000 0.9022 1
La La1 2 0.0000 0.0000 0.5000 1
U U2 4 0.1901 0.0000 0.2896 1
O O3 8 0.1078 0.2428 0.3870 1
O O4 8 0.2099 0.2650 0.7843 1
O O5 4 0.0000 0.2233 0.0000 1
] | 0.211 | 0.014 | 0.1125 | 0.0199 |
MP | LiP2WO8 | data_[Li4P8W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3319]
_cell_length_b [11.0596]
_cell_length_c [11.4515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiP2WO8]
_chemical_formula_sum '[Li4 P8 W4 O32]'
_cell_volume [675.2838]
_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 0.2436 0.2488 0.3902 1
P P1 4 0.2456 0.9045 0.5402 1
P P2 4 0.2499 0.8622 0.1601 1
W W3 4 0.2494 0.4032 0.1531 1
O O4 4 0.0033 0.6687 0.7800 1
O O5 4 0.0045 0.9386 0.4760 1
O O6 4 0.0204 0.8288 0.2362 1
O O7 4 0.0231 0.0648 0.9677 1
O O8 4 0.2277 0.8049 0.0424 1
O O9 4 0.2425 0.5475 0.2144 1
O O10 4 0.2444 0.7772 0.5881 1
O O11 4 0.2451 0.0084 0.1531 1
] | 3.656 | 0.057 | 0.5958 | 0.0602 |
MP | KMoIO6 | data_[K4Mo4I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7205]
_cell_length_b [7.5655]
_cell_length_c [10.9427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMoIO6]
_chemical_formula_sum '[K4 Mo4 I4 O24]'
_cell_volume [593.5952]
_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 0.0811 0.7288 0.9226 1
Mo Mo1 4 0.4904 0.0014 0.7218 1
I I2 4 0.3123 0.1746 0.9558 1
O O3 4 0.0728 0.2130 0.8532 1
O O4 4 0.2713 0.0475 0.0889 1
O O5 4 0.2716 0.0659 0.6001 1
O O6 4 0.3519 0.5288 0.3692 1
O O7 4 0.3543 0.5511 0.8557 1
O O8 4 0.4759 0.7439 0.1981 1
] | 2.991 | 0.0 | 0.5475 | 0.0 |
MP | LiNb3O8 | data_[Li4Nb12O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6323]
_cell_length_b [5.1019]
_cell_length_c [15.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNb3O8]
_chemical_formula_sum '[Li4 Nb12 O32]'
_cell_volume [580.2760]
_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 0.2610 0.2412 0.9206 1
Nb Nb1 4 0.0089 0.2306 0.6687 1
Nb Nb2 4 0.2487 0.7429 0.5744 1
Nb Nb3 4 0.4813 0.7389 0.8348 1
O O4 4 0.0398 0.5797 0.1011 1
O O5 4 0.0853 0.0676 0.7820 1
O O6 4 0.1483 0.6053 0.4607 1
O O7 4 0.2186 0.0829 0.1547 1
O O8 4 0.2640 0.5989 0.8453 1
O O9 4 0.3516 0.0654 0.5497 1
O O10 4 0.4166 0.5859 0.2170 1
O O11 4 0.4988 0.5605 0.5990 1
] | 3.017 | 0.0 | 0.5496 | 0.0 |
MP | FeSiO3 | data_[Fe8Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5872]
_cell_length_b [9.2267]
_cell_length_c [5.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSiO3]
_chemical_formula_sum '[Fe8 Si8 O24]'
_cell_volume [457.9896]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2517 0.0123 0.0263 1
Fe Fe1 4 0.2523 0.6537 0.0223 1
Si Si2 4 0.0458 0.1622 0.2568 1
Si Si3 4 0.4472 0.1660 0.6906 1
O O4 4 0.1055 0.2317 0.0102 1
O O5 4 0.1245 0.0053 0.2896 1
O O6 4 0.1290 0.6616 0.3080 1
O O7 4 0.3642 0.0211 0.7482 1
O O8 4 0.3771 0.6624 0.7320 1
O O9 4 0.3970 0.2038 0.3741 1
] | 0.703 | 0.016 | 0.255 | 0.0221 |
MP | SrWO4 | data_[Sr4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.5403]
_cell_length_b [5.5403]
_cell_length_c [12.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrWO4]
_chemical_formula_sum '[Sr4 W4 O16]'
_cell_volume [369.7717]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
W W1 4 0.0000 0.0000 0.5000 1
O O2 16 0.1384 0.2377 0.4165 1
] | 4.657 | 0.0 | 0.6554 | 0.0 |
MP | Y2Mg3(SiO4)3 | data_[Y16Mg24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3052]
_cell_length_b [12.3052]
_cell_length_c [12.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Mg3(SiO4)3]
_chemical_formula_sum '[Y16 Mg24 Si24 O96]'
_cell_volume [1863.2290]
_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
[
Y Y0 16 0.0000 0.0000 0.0000 1
Mg Mg1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0372 0.0597 0.6666 1
] | 3.785 | 0.191 | 0.6042 | 0.1509 |
MP | AlFe2BO5 | data_[Al4Fe8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.6687]
_cell_length_b [12.2785]
_cell_length_c [2.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [AlFe2BO5]
_chemical_formula_sum '[Al4 Fe8 B4 O20]'
_cell_volume [351.9394]
_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 4 0.2423 0.1159 0.0000 1
Fe Fe1 4 0.0043 0.7257 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
Fe Fe3 2 0.0000 0.5000 0.0000 1
B B4 4 0.2372 0.8634 0.0000 1
O O5 4 0.1188 0.1417 0.5000 1
O O6 4 0.1201 0.3628 0.0000 1
O O7 4 0.1310 0.5846 0.5000 1
O O8 4 0.1635 0.9613 0.0000 1
O O9 4 0.1688 0.7636 0.0000 1
] | 2.811 | 0.0 | 0.5329 | 0.0 |
MP | Li2V5B3O13 | data_[Li4V10B6O26]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6166]
_cell_length_b [3.2344]
_cell_length_c [15.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2V5B3O13]
_chemical_formula_sum '[Li4 V10 B6 O26]'
_cell_volume [451.0524]
_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 0.2730 0.2500 0.7604 1
Li Li1 2 0.3835 0.7500 0.9459 1
V V2 2 0.0407 0.2500 0.3659 1
V V3 2 0.1413 0.2500 0.0032 1
V V4 2 0.1890 0.7500 0.2039 1
V V5 2 0.3579 0.7500 0.4357 1
V V6 2 0.4782 0.7500 0.6874 1
B B7 2 0.0874 0.7500 0.8186 1
B B8 2 0.2057 0.2500 0.5737 1
B B9 2 0.4083 0.2500 0.1168 1
O O10 2 0.0634 0.2500 0.2120 1
O O11 2 0.0694 0.2500 0.5861 1
O O12 2 0.0746 0.7500 0.0644 1
O O13 2 0.1491 0.7500 0.7479 1
O O14 2 0.1576 0.7500 0.3444 1
O O15 2 0.1659 0.7500 0.9101 1
O O16 2 0.2271 0.2500 0.4863 1
O O17 2 0.2818 0.2500 0.1446 1
O O18 2 0.3301 0.2500 0.6498 1
O O19 2 0.3797 0.2500 0.0225 1
O O20 2 0.3878 0.7500 0.2941 1
O O21 2 0.4555 0.7500 0.8220 1
O O22 2 0.4892 0.2500 0.4344 1
] | 1.945 | 0.044 | 0.449 | 0.0492 |
MP | Li2(BH)7 | data_[Li4B14H14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.1522]
_cell_length_b [9.9029]
_cell_length_c [5.6699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2(BH)7]
_chemical_formula_sum '[Li4 B14 H14]'
_cell_volume [314.7508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5746 0.5000 1
Li Li1 2 0.0000 0.9931 0.5000 1
B B2 4 0.1137 0.7372 0.1788 1
B B3 4 0.1297 0.8525 0.9443 1
B B4 4 0.1837 0.8960 0.2886 1
B B5 2 0.0000 0.9973 0.0000 1
H H6 4 0.1583 0.4234 0.4515 1
H H7 4 0.2182 0.6434 0.3504 1
H H8 4 0.2353 0.3544 0.1159 1
H H9 2 0.0000 0.1187 0.0000 1
] | 4.541 | 0.147 | 0.6491 | 0.1243 |
MP | LiBiP2O7 | data_[Li2Bi2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9755]
_cell_length_b [8.8058]
_cell_length_c [7.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiBiP2O7]
_chemical_formula_sum '[Li2 Bi2 P4 O14]'
_cell_volume [300.3456]
_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 0.3987 0.4830 0.2129 1
Bi Bi1 2 0.4272 0.3757 0.7507 1
P P2 2 0.1285 0.7843 0.9082 1
P P3 2 0.1376 0.6865 0.4902 1
O O4 2 0.1726 0.1882 0.6004 1
O O5 2 0.1736 0.6798 0.7248 1
O O6 2 0.1750 0.3019 0.1012 1
O O7 2 0.2753 0.8347 0.4409 1
O O8 2 0.2795 0.5384 0.4562 1
O O9 2 0.2886 0.6875 0.0839 1
O O10 2 0.2915 0.9328 0.9120 1
] | 3.667 | 0.06 | 0.5965 | 0.0626 |
MP | Ag5Te2Br | data_[Ag40Te16Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7813]
_cell_length_b [14.1839]
_cell_length_c [14.2395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ag5Te2Br]
_chemical_formula_sum '[Ag40 Te16 Br8]'
_cell_volume [1571.6114]
_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
[
Ag Ag0 8 0.0071 0.6425 0.8940 1
Ag Ag1 8 0.1244 0.6011 0.5790 1
Ag Ag2 8 0.1315 0.0732 0.9213 1
Ag Ag3 8 0.2065 0.1478 0.7003 1
Ag Ag4 4 0.0650 0.7500 0.0717 1
Ag Ag5 4 0.1460 0.2500 0.3797 1
Te Te6 8 0.2124 0.0885 0.5087 1
Te Te7 4 0.2184 0.7500 0.3640 1
Te Te8 4 0.2417 0.7500 0.6882 1
Br Br9 8 0.0204 0.5008 0.2488 1
] | 0.208 | 0.001 | 0.1113 | 0.0024 |
MP | CrHg5O6 | data_[Cr4Hg20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5293]
_cell_length_b [11.8970]
_cell_length_c [6.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrHg5O6]
_chemical_formula_sum '[Cr4 Hg20 O24]'
_cell_volume [930.5361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.3171 0.7500 1
Hg Hg1 8 0.1597 0.2256 0.2899 1
Hg Hg2 8 0.2234 0.4260 0.1974 1
Hg Hg3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0061 0.2349 0.5527 1
O O5 8 0.1204 0.3973 0.7929 1
O O6 8 0.1398 0.0484 0.3542 1
] | 0.859 | 0.043 | 0.288 | 0.0483 |
MP | KNbS2 | data_[K2Nb2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4846]
_cell_length_b [3.4846]
_cell_length_c [15.6187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KNbS2]
_chemical_formula_sum '[K2 Nb2 S4]'
_cell_volume [164.2411]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
S S2 4 0.3333 0.6667 0.3486 1
] | 0.812 | 0.009 | 0.2785 | 0.014 |
MP | Li2SnS3 | data_[Li16Sn8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.4459]
_cell_length_b [11.1666]
_cell_length_c [12.4781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2SnS3]
_chemical_formula_sum '[Li16 Sn8 S24]'
_cell_volume [884.7917]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2456 0.0844 0.4996 1
Li Li1 4 0.0000 0.4169 0.7500 1
Li Li2 4 0.2500 0.2500 0.0000 1
Sn Sn3 4 0.0000 0.0833 0.7500 1
Sn Sn4 4 0.0000 0.2501 0.2500 1
S S5 8 0.1128 0.0830 0.1298 1
S S6 8 0.1335 0.5912 0.6278 1
S S7 8 0.1345 0.2426 0.6298 1
] | 1.419 | 0.001 | 0.3823 | 0.0024 |
MP | K4TmP8(N4O17)2 | data_[K16Tm4P32N32O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0546]
_cell_length_b [10.9736]
_cell_length_c [19.1727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K4TmP8(N4O17)2]
_chemical_formula_sum '[K16 Tm4 P32 N32 O136]'
_cell_volume [3988.3575]
_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 0.1901 0.3854 0.2825 1
K K1 4 0.0000 0.3876 0.7500 1
K K2 4 0.2500 0.2500 0.0000 1
Tm Tm3 4 0.0000 0.2442 0.2500 1
P P4 8 0.0469 0.4268 0.4054 1
P P5 8 0.0567 0.0595 0.1152 1
P P6 8 0.0991 0.3111 0.1117 1
P P7 8 0.1236 0.2011 0.4049 1
N N8 8 0.0358 0.4043 0.0770 1
N N9 8 0.0571 0.0614 0.4282 1
N N10 8 0.0816 0.1765 0.0753 1
N N11 8 0.0901 0.3112 0.4449 1
O O12 8 0.0342 0.0744 0.1880 1
O O13 8 0.0472 0.4206 0.3241 1
O O14 8 0.0485 0.1888 0.8409 1
O O15 8 0.0732 0.0624 0.5880 1
O O16 8 0.0748 0.4538 0.9360 1
O O17 8 0.0824 0.0304 0.9493 1
O O18 8 0.0905 0.3108 0.1913 1
O O19 8 0.0913 0.1426 0.8044 1
O O20 8 0.1014 0.1878 0.3266 1
O O21 8 0.1421 0.3503 0.6593 1
O O22 8 0.1612 0.3540 0.5998 1
O O23 8 0.1713 0.3510 0.0954 1
O O24 8 0.1923 0.1507 0.4346 1
O O25 8 0.2228 0.0733 0.5755 1
O O26 8 0.2328 0.4934 0.9320 1
O O27 8 0.2331 0.2842 0.8127 1
O O28 8 0.2346 0.1281 0.2096 1
] | 0.113 | 1.042 | 0.0707 | 0.465 |
MP | In2O3 | data_[In40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.0933]
_cell_length_b [11.5006]
_cell_length_c [11.7032]
_cell_angle_alpha [90.5159]
_cell_angle_beta [91.9436]
_cell_angle_gamma [96.3803]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2O3]
_chemical_formula_sum '[In40 O60]'
_cell_volume [1482.8685]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 1 0.0022 0.6425 0.9864 1
In In1 1 0.0033 0.3915 0.4460 1
In In2 1 0.0063 0.2904 0.9840 1
In In3 1 0.0414 0.6362 0.6015 1
In In4 1 0.0843 0.0882 0.4692 1
In In5 1 0.1184 0.9570 0.8059 1
In In6 1 0.1321 0.5949 0.2789 1
In In7 1 0.2059 0.1128 0.1538 1
In In8 1 0.2290 0.5094 0.8666 1
In In9 1 0.2537 0.8105 0.1132 1
In In10 1 0.2586 0.7575 0.7578 1
In In11 1 0.2601 0.8280 0.4348 1
In In12 1 0.2705 0.3015 0.6119 1
In In13 1 0.2709 0.3453 0.3035 1
In In14 1 0.3151 0.2446 0.8851 1
In In15 1 0.3239 0.5743 0.5448 1
In In16 1 0.3956 0.0482 0.6135 1
In In17 1 0.4386 0.0851 0.3276 1
In In18 1 0.4672 0.6654 0.2866 1
In In19 1 0.4819 0.9861 0.8615 1
In In20 1 0.4892 0.7192 0.9804 1
In In21 1 0.5070 0.5239 0.7909 1
In In22 1 0.5345 0.4715 0.1099 1
In In23 1 0.5543 0.7947 0.5999 1
In In24 1 0.5714 0.9525 0.1160 1
In In25 1 0.5778 0.4479 0.4075 1
In In26 1 0.6057 0.1782 0.0224 1
In In27 1 0.6080 0.2714 0.6838 1
In In28 1 0.7162 0.9013 0.3518 1
In In29 1 0.7457 0.7428 0.8739 1
In In30 1 0.7491 0.1597 0.4602 1
In In31 1 0.7676 0.5488 0.6546 1
In In32 1 0.7732 0.4534 0.9224 1
In In33 1 0.7881 0.0738 0.7822 1
In In34 1 0.8374 0.4327 0.2154 1
In In35 1 0.8781 0.8526 0.6196 1
In In36 1 0.9329 0.1635 0.2474 1
In In37 1 0.9656 0.9569 0.9815 1
In In38 1 0.9777 0.3106 0.7030 1
In In39 1 0.9940 0.8593 0.2634 1
O O40 1 0.0142 0.0130 0.1552 1
O O41 1 0.0446 0.2531 0.5484 1
O O42 1 0.0761 0.0588 0.6610 1
O O43 1 0.0765 0.4728 0.9573 1
O O44 1 0.0775 0.8038 0.6900 1
O O45 1 0.0793 0.7325 0.1654 1
O O46 1 0.0981 0.9089 0.4160 1
O O47 1 0.1190 0.1908 0.3070 1
O O48 1 0.1590 0.4388 0.2072 1
O O49 1 0.1636 0.6534 0.4613 1
O O50 1 0.1672 0.2032 0.0032 1
O O51 1 0.1735 0.3187 0.7698 1
O O52 1 0.1822 0.7179 0.9401 1
O O53 1 0.1918 0.5805 0.6976 1
O O54 1 0.2229 0.4147 0.4676 1
O O55 1 0.2706 0.1420 0.5183 1
O O56 1 0.2899 0.9706 0.2142 1
O O57 1 0.2951 0.7289 0.2813 1
O O58 1 0.3045 0.9481 0.7658 1
O O59 1 0.3576 0.7598 0.5940 1
O O60 1 0.3646 0.2147 0.2253 1
O O61 1 0.3860 0.4222 0.9168 1
O O62 1 0.3887 0.6545 0.8340 1
O O63 1 0.4038 0.8732 0.0197 1
O O64 1 0.4084 0.4508 0.6420 1
O O65 1 0.4090 0.9558 0.4543 1
O O66 1 0.4121 0.2122 0.7192 1
O O67 1 0.4169 0.1235 0.9666 1
O O68 1 0.4324 0.6141 0.1138 1
O O69 1 0.4334 0.4647 0.2879 1
O O70 1 0.5030 0.2504 0.4258 1
O O71 1 0.5056 0.6330 0.4612 1
O O72 1 0.5371 0.9579 0.6914 1
O O73 1 0.5593 0.1832 0.5187 1
O O74 1 0.5652 0.8271 0.2429 1
O O75 1 0.6189 0.5955 0.9490 1
O O76 1 0.6190 0.8674 0.9456 1
O O77 1 0.6313 0.6712 0.7109 1
O O78 1 0.6314 0.1387 0.8441 1
O O79 1 0.6349 0.0640 0.3215 1
O O80 1 0.6388 0.3555 0.0327 1
O O81 1 0.6555 0.4242 0.7768 1
O O82 1 0.6677 0.4832 0.2517 1
O O83 1 0.6764 0.4158 0.5500 1
O O84 1 0.7099 0.8842 0.5284 1
O O85 1 0.7772 0.1959 0.6421 1
O O86 1 0.8133 0.8938 0.7807 1
O O87 1 0.8232 0.7922 0.2802 1
O O88 1 0.8465 0.2905 0.3581 1
O O89 1 0.8572 0.6038 0.8239 1
O O90 1 0.8663 0.5290 0.0660 1
O O91 1 0.8680 0.6831 0.5612 1
O O92 1 0.8799 0.3231 0.8484 1
O O93 1 0.8862 0.0519 0.3877 1
O O94 1 0.8878 0.2779 0.1230 1
O O95 1 0.8907 0.7860 0.9984 1
O O96 1 0.9022 0.1097 0.9288 1
O O97 1 0.9431 0.0351 0.6326 1
O O98 1 0.9450 0.4628 0.6081 1
O O99 1 0.9608 0.5231 0.3374 1
] | 0.692 | 0.412 | 0.2525 | 0.2599 |
MP | LiFePH2O5 | data_[Li8Fe8P8H16O40]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.9932]
_cell_length_b [5.1569]
_cell_length_c [10.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiFePH2O5]
_chemical_formula_sum '[Li8 Fe8 P8 H16 O40]'
_cell_volume [878.3072]
_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 0.0546 0.8938 0.9205 1
Li Li1 4 0.1946 0.5256 0.1485 1
Fe Fe2 4 0.0025 0.5254 0.1821 1
Fe Fe3 4 0.2484 0.9038 0.8960 1
P P4 4 0.0941 0.0078 0.2292 1
P P5 4 0.1568 0.4073 0.8409 1
H H6 4 0.0591 0.7085 0.4601 1
H H7 4 0.1211 0.0675 0.4937 1
H H8 4 0.1234 0.6104 0.5660 1
H H9 4 0.1843 0.1811 0.6020 1
O O10 4 0.0472 0.8643 0.1169 1
O O11 4 0.0495 0.9703 0.3634 1
O O12 4 0.0724 0.5666 0.5254 1
O O13 4 0.0736 0.5361 0.8331 1
O O14 4 0.1013 0.3008 0.1965 1
O O15 4 0.1486 0.1178 0.8821 1
O O16 4 0.1724 0.0347 0.5377 1
O O17 4 0.1776 0.8821 0.2364 1
O O18 4 0.1989 0.4244 0.7042 1
O O19 4 0.2051 0.5552 0.9496 1
] | 3.681 | 0.035 | 0.5974 | 0.0411 |
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