Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | CaTiO3 | data_[Ca4Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.4760]
_cell_length_b [7.6711]
_cell_length_c [5.4765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca4 Ti4 O12]'
_cell_volume [230.0512]
_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 0.0000 0.2500 0.0126 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0469 0.2500 1
O O3 4 0.0000 0.2500 0.5863 1
] | 2.159 | 0.4722 |
MP | Cs2TlBiI6 | data_[Cs8Tl4Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.8518]
_cell_length_b [12.8518]
_cell_length_c [12.8518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiI6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 I24]'
_cell_volume [2122.7159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2406 1
] | 1.377 | 0.3762 |
MP | Li3Ti2(PO4)3 | data_[Li24Ti16P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.4382]
_cell_length_b [13.3900]
_cell_length_c [9.8748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3Ti2(PO4)3]
_chemical_formula_sum '[Li24 Ti16 P24 O96]'
_cell_volume [1898.9841]
_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 0.1236 0.8743 0.0884 1
Li Li1 4 0.1318 0.0987 0.5895 1
Li Li2 4 0.1526 0.3361 0.4789 1
Li Li3 4 0.1690 0.6586 0.0031 1
Li Li4 4 0.2024 0.4647 0.7360 1
Li Li5 4 0.2424 0.7218 0.2563 1
Ti Ti6 4 0.1057 0.1446 0.2110 1
Ti Ti7 4 0.1103 0.8573 0.7133 1
Ti Ti8 2 0.0000 0.2504 0.0000 1
Ti Ti9 2 0.0000 0.4636 0.0000 1
Ti Ti10 2 0.0000 0.5401 0.5000 1
Ti Ti11 2 0.0000 0.7509 0.5000 1
P P12 4 0.0111 0.6694 0.1957 1
P P13 4 0.0117 0.3380 0.6956 1
P P14 4 0.1124 0.9409 0.4005 1
P P15 4 0.1176 0.0639 0.9028 1
P P16 4 0.2009 0.3525 0.0719 1
P P17 4 0.2022 0.6478 0.5784 1
O O18 4 0.0216 0.3553 0.8544 1
O O19 4 0.0257 0.6486 0.3538 1
O O20 4 0.0290 0.5730 0.8724 1
O O21 4 0.0303 0.8638 0.3705 1
O O22 4 0.0318 0.1377 0.8732 1
O O23 4 0.0351 0.4307 0.3745 1
O O24 4 0.0605 0.2519 0.3376 1
O O25 4 0.0668 0.7499 0.8351 1
O O26 4 0.0763 0.0448 0.3531 1
O O27 4 0.0831 0.9611 0.8480 1
O O28 4 0.1039 0.7064 0.1505 1
O O29 4 0.1096 0.3176 0.6551 1
O O30 4 0.1353 0.9512 0.5585 1
O O31 4 0.1357 0.2575 0.0791 1
O O32 4 0.1369 0.7424 0.5809 1
O O33 4 0.1374 0.4463 0.0494 1
O O34 4 0.1381 0.0496 0.0603 1
O O35 4 0.1395 0.5523 0.5632 1
O O36 4 0.1939 0.9021 0.3282 1
O O37 4 0.1985 0.1087 0.8350 1
O O38 4 0.2363 0.1677 0.5363 1
O O39 4 0.2407 0.8342 0.0464 1
O O40 4 0.2422 0.8579 0.7876 1
O O41 4 0.2425 0.1350 0.2801 1
] | 0.002 | 0.0029 |
MP | Pm2MgS4 | data_[Pm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8923]
_cell_length_b [3.9448]
_cell_length_c [13.9280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pm2MgS4]
_chemical_formula_sum '[Pm8 Mg4 S16]'
_cell_volume [708.3459]
_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
[
Pm Pm0 4 0.1210 0.2500 0.9264 1
Pm Pm1 4 0.1331 0.2500 0.2928 1
Mg Mg2 4 0.1065 0.7500 0.5381 1
S S3 4 0.0021 0.7500 0.3857 1
S S4 4 0.0246 0.2500 0.1150 1
S S5 4 0.2293 0.2500 0.7555 1
S S6 4 0.2313 0.2500 0.4840 1
] | 1.956 | 0.4502 |
MP | AsH10C3I | data_[As4H40C12I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5453]
_cell_length_b [8.7944]
_cell_length_c [6.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AsH10C3I]
_chemical_formula_sum '[As4 H40 C12 I4]'
_cell_volume [848.5507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.0989 0.2500 0.9472 1
H H1 8 0.0888 0.0635 0.2324 1
H H2 8 0.1190 0.5287 0.9967 1
H H3 8 0.1486 0.1470 0.6142 1
H H4 8 0.2045 0.0803 0.1308 1
H H5 4 0.0024 0.7500 0.1032 1
H H6 4 0.2401 0.2500 0.7406 1
C C7 8 0.1308 0.0694 0.0955 1
C C8 4 0.1672 0.2500 0.6983 1
I I9 4 0.1007 0.7500 0.6156 1
] | 3.498 | 0.585 |
MP | C8Cl5 | data_[C64Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9655]
_cell_length_b [8.0565]
_cell_length_c [23.9667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C8Cl5]
_chemical_formula_sum '[C64 Cl40]'
_cell_volume [1924.1438]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0267 0.1079 0.8813 1
C C1 4 0.0411 0.0685 0.7828 1
C C2 4 0.0419 0.0620 0.6801 1
C C3 4 0.1006 0.5965 0.8487 1
C C4 4 0.1023 0.5518 0.7458 1
C C5 4 0.1034 0.1023 0.8468 1
C C6 4 0.1099 0.0485 0.7433 1
C C7 4 0.1107 0.5673 0.6455 1
C C8 4 0.1729 0.5684 0.8114 1
C C9 4 0.1743 0.6510 0.9102 1
C C10 4 0.1767 0.5322 0.7091 1
C C11 4 0.3134 0.6803 0.9328 1
C C12 4 0.3140 0.0251 0.2406 1
C C13 4 0.3167 0.5690 0.8385 1
C C14 4 0.3814 0.0074 0.3034 1
C C15 4 0.3844 0.6398 0.8976 1
Cl Cl16 4 0.1006 0.1693 0.9566 1
Cl Cl17 4 0.1013 0.7004 0.9590 1
Cl Cl18 4 0.1306 0.0194 0.6372 1
Cl Cl19 4 0.1954 0.5814 0.5996 1
Cl Cl20 4 0.2696 0.1561 0.8846 1
Cl Cl21 4 0.2751 0.5128 0.2727 1
Cl Cl22 4 0.3887 0.1377 0.2024 1
Cl Cl23 4 0.3968 0.7311 0.5037 1
Cl Cl24 4 0.4498 0.1968 0.5744 1
Cl Cl25 4 0.4657 0.6032 0.1594 1
] | 2.04 | 0.4595 |
MP | ZrCrAgS4 | data_[Zr1Cr1Ag1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1504]
_cell_length_b [3.6172]
_cell_length_c [6.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr1 Cr1 Ag1 S4]'
_cell_volume [146.2520]
_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
[
Zr Zr0 1 0.0000 0.5000 0.5000 1
Cr Cr1 1 0.5000 0.0000 0.5000 1
Ag Ag2 1 0.5000 0.0000 0.0000 1
S S3 2 0.1836 0.0000 0.7205 1
S S4 2 0.3438 0.5000 0.2888 1
] | 0.525 | 0.2117 |
MP | La2ZnO4 | data_[La8Zn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4493]
_cell_length_b [3.8506]
_cell_length_c [11.1216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2ZnO4]
_chemical_formula_sum '[La8 Zn4 O16]'
_cell_volume [490.3169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0976 0.7500 0.6879 1
La La1 4 0.1123 0.7500 0.0903 1
Zn Zn2 4 0.1901 0.7500 0.3814 1
O O3 4 0.0174 0.7500 0.8897 1
O O4 4 0.0284 0.7500 0.3399 1
O O5 4 0.2227 0.2500 0.7347 1
O O6 4 0.2421 0.2500 0.0345 1
] | 3.274 | 0.5691 |
MP | Si(GeN2)2 | data_[Si8Ge16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1450]
_cell_length_b [8.1450]
_cell_length_c [8.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si(GeN2)2]
_chemical_formula_sum '[Si8 Ge16 N32]'
_cell_volume [540.3488]
_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 0.0000 0.0000 0.0000 1
Ge Ge1 16 0.1250 0.1250 0.6250 1
N N2 32 0.1217 0.1217 0.3783 1
] | 1.66 | 0.4148 |
MP | K2NaAlF6 | data_[K8Na4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2535]
_cell_length_b [8.2535]
_cell_length_c [8.2535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaAlF6]
_chemical_formula_sum '[K8 Na4 Al4 F24]'
_cell_volume [562.2375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2227 1
] | 6.858 | 0.7531 |
MP | H10PtC(N4O)2 | data_[H20Pt2C2N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1210]
_cell_length_b [5.7349]
_cell_length_c [14.7763]
_cell_angle_alpha [86.7213]
_cell_angle_beta [82.5844]
_cell_angle_gamma [82.5230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10PtC(N4O)2]
_chemical_formula_sum '[H20 Pt2 C2 N16 O4]'
_cell_volume [426.3049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0150 0.1913 0.9065 1
H H1 2 0.0177 0.9417 0.7820 1
H H2 2 0.0535 0.6174 0.2420 1
H H3 2 0.0708 0.5007 0.0887 1
H H4 2 0.1341 0.0942 0.3473 1
H H5 2 0.1822 0.5538 0.7646 1
H H6 2 0.2394 0.6421 0.3705 1
H H7 2 0.2688 0.3767 0.9129 1
H H8 2 0.3231 0.0559 0.4330 1
H H9 2 0.3771 0.2640 0.3502 1
Pt Pt10 2 0.4063 0.1431 0.7118 1
C C11 2 0.0843 0.3609 0.8849 1
N N12 2 0.1264 0.3873 0.7840 1
N N13 2 0.2244 0.6410 0.5380 1
N N14 2 0.2289 0.2439 0.5941 1
N N15 2 0.2328 0.4485 0.5676 1
N N16 2 0.3239 0.0956 0.3643 1
N N17 2 0.3917 0.9638 0.1763 1
N N18 2 0.4188 0.7875 0.9418 1
N N19 2 0.4954 0.0924 0.1177 1
O O20 2 0.1671 0.8812 0.7376 1
O O21 2 0.3489 0.5973 0.3134 1
] | 2.072 | 0.463 |
MP | V(TeO3)4 | data_[V1Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1527]
_cell_length_b [5.8418]
_cell_length_c [8.1390]
_cell_angle_alpha [79.1420]
_cell_angle_beta [89.3319]
_cell_angle_gamma [88.1959]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V(TeO3)4]
_chemical_formula_sum '[V1 Te4 O12]'
_cell_volume [240.4858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.9840 0.6383 0.2947 1
Te Te1 1 0.0248 0.9554 0.9670 1
Te Te2 1 0.0421 0.0315 0.5214 1
Te Te3 1 0.4838 0.4815 0.5032 1
Te Te4 1 0.4920 0.4227 0.9555 1
O O5 1 0.1197 0.9283 0.2054 1
O O6 1 0.1720 0.6619 0.5343 1
O O7 1 0.1808 0.2667 0.9104 1
O O8 1 0.2932 0.4527 0.2974 1
O O9 1 0.3104 0.7823 0.8969 1
O O10 1 0.3472 0.1717 0.5991 1
O O11 1 0.6213 0.4926 0.7238 1
O O12 1 0.6819 0.7521 0.4011 1
O O13 1 0.7062 0.1211 0.0119 1
O O14 1 0.7970 0.3311 0.4264 1
O O15 1 0.8681 0.6484 0.0759 1
O O16 1 0.8755 0.9803 0.7348 1
] | 1.094 | 0.3315 |
MP | Na5GaO4 | data_[Na40Ga8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0050]
_cell_length_b [18.1731]
_cell_length_c [10.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5GaO4]
_chemical_formula_sum '[Na40 Ga8 O32]'
_cell_volume [1140.7090]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0771 0.1408 0.3009 1
Na Na1 8 0.0824 0.0647 0.5595 1
Na Na2 8 0.0896 0.5028 0.3368 1
Na Na3 8 0.1010 0.7480 0.9218 1
Na Na4 8 0.1055 0.6715 0.6734 1
Ga Ga5 8 0.1733 0.1237 0.0401 1
O O6 8 0.1385 0.6209 0.4526 1
O O7 8 0.1962 0.5458 0.1311 1
O O8 8 0.2350 0.7116 0.1254 1
O O9 8 0.2371 0.6253 0.8658 1
] | 2.424 | 0.4985 |
MP | Sr(SO5)2 | data_[Sr3S6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_2]
_cell_length_a [6.7374]
_cell_length_b [6.7374]
_cell_length_c [18.0013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [171]
_chemical_formula_structural [Sr(SO5)2]
_chemical_formula_sum '[Sr3 S6 O30]'
_cell_volume [707.6611]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0047 1
S S1 6 0.0914 0.6906 0.1710 1
O O2 6 0.0002 0.2526 0.1044 1
O O3 6 0.0143 0.7515 0.2401 1
O O4 6 0.2372 0.5694 0.8353 1
O O5 6 0.2650 0.7074 0.6875 1
O O6 6 0.2728 0.5512 0.6547 1
] | 1.349 | 0.3721 |
MP | NaAlH8(NF3)2 | data_[Na4Al4H32N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5165]
_cell_length_b [8.5165]
_cell_length_c [8.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaAlH8(NF3)2]
_chemical_formula_sum '[Na4 Al4 H32 N8 F24]'
_cell_volume [617.7118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 32 0.1802 0.1802 0.1802 1
N N3 8 0.2500 0.2500 0.2500 1
F F4 24 0.0000 0.0000 0.2158 1
] | 6.497 | 0.7393 |
MP | Nb2Hg3S(O2F5)2 | data_[Nb16Hg24S8O32F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
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 [Fdd2]
_cell_length_a [16.0301]
_cell_length_b [18.6956]
_cell_length_c [9.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Nb2Hg3S(O2F5)2]
_chemical_formula_sum '[Nb16 Hg24 S8 O32 F80]'
_cell_volume [2844.6944]
_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
[
Nb Nb0 16 0.0601 0.3071 0.9930 1
Hg Hg1 16 0.1153 0.0996 0.2142 1
Hg Hg2 8 0.0000 0.0000 0.2515 1
S S3 8 0.0000 0.0000 0.8549 1
O O4 16 0.0408 0.4462 0.4445 1
O O5 16 0.0618 0.0354 0.7577 1
F F6 16 0.0418 0.2043 0.0062 1
F F7 16 0.0581 0.1812 0.4795 1
F F8 16 0.0624 0.3127 0.1968 1
F F9 16 0.0744 0.3040 0.7927 1
F F10 16 0.0772 0.4088 0.9864 1
] | 2.351 | 0.4915 |
MP | NaH8SNO6 | data_[Na4H32S4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4182]
_cell_length_b [8.2098]
_cell_length_c [12.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NaH8SNO6]
_chemical_formula_sum '[Na4 H32 S4 N4 O24]'
_cell_volume [678.9648]
_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 0.0822 0.7660 0.0154 1
H H1 4 0.0056 0.2565 0.1565 1
H H2 4 0.1214 0.4068 0.6745 1
H H3 4 0.1326 0.8827 0.4218 1
H H4 4 0.1444 0.9080 0.2908 1
H H5 4 0.1572 0.5336 0.5880 1
H H6 4 0.2117 0.2174 0.3077 1
H H7 4 0.2280 0.6053 0.8450 1
H H8 4 0.2465 0.2596 0.8470 1
S S9 4 0.1253 0.9068 0.6265 1
N N10 4 0.1304 0.8235 0.3508 1
O O11 4 0.0774 0.4279 0.8158 1
O O12 4 0.1293 0.7440 0.5770 1
O O13 4 0.1439 0.0341 0.5447 1
O O14 4 0.1613 0.4148 0.6007 1
O O15 4 0.1971 0.0794 0.2021 1
O O16 4 0.1991 0.2939 0.3668 1
] | 5.153 | 0.6807 |
MP | Li2Mn4OF8 | data_[Li8Mn16O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4834]
_cell_length_b [5.3693]
_cell_length_c [14.6895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn4OF8]
_chemical_formula_sum '[Li8 Mn16 O4 F32]'
_cell_volume [747.9012]
_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 0.0045 0.0039 0.8442 1
Li Li1 4 0.4900 0.4762 0.6340 1
Mn Mn2 4 0.1712 0.4997 0.3149 1
Mn Mn3 4 0.1736 0.4815 0.5328 1
Mn Mn4 4 0.3309 0.0136 0.6833 1
Mn Mn5 4 0.3400 0.0157 0.4801 1
O O6 4 0.3344 0.2801 0.5820 1
F F7 4 0.0258 0.3433 0.9163 1
F F8 4 0.1512 0.1496 0.7540 1
F F9 4 0.1603 0.1943 0.4127 1
F F10 4 0.1720 0.1606 0.0839 1
F F11 4 0.3198 0.3410 0.9159 1
F F12 4 0.3446 0.3352 0.2546 1
F F13 4 0.4833 0.1808 0.0826 1
F F14 4 0.4989 0.1980 0.7520 1
] | 2.246 | 0.4811 |
MP | TlClO4 | data_[Tl4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7856]
_cell_length_b [7.7856]
_cell_length_c [7.7856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TlClO4]
_chemical_formula_sum '[Tl4 Cl4 O16]'
_cell_volume [471.9373]
_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
[
Tl Tl0 4 0.0000 0.0000 0.5000 1
Cl Cl1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1088 0.1088 0.8912 1
] | 4.571 | 0.6507 |
MP | Na2H16O9 | data_[Na8H64O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5265]
_cell_length_b [12.4377]
_cell_length_c [11.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2H16O9]
_chemical_formula_sum '[Na8 H64 O36]'
_cell_volume [930.7511]
_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 0.4072 0.7087 0.3329 1
Na Na1 4 0.4194 0.1834 0.3996 1
H H2 4 0.0148 0.0859 0.7334 1
H H3 4 0.0341 0.0548 0.3982 1
H H4 4 0.0964 0.1015 0.5270 1
H H5 4 0.1033 0.5520 0.3002 1
H H6 4 0.1129 0.7174 0.1047 1
H H7 4 0.1293 0.1957 0.1748 1
H H8 4 0.1335 0.0066 0.0967 1
H H9 4 0.1556 0.5741 0.4410 1
H H10 4 0.2036 0.1834 0.6932 1
H H11 4 0.2194 0.5997 0.9103 1
H H12 4 0.2242 0.6660 0.6150 1
H H13 4 0.3364 0.0066 0.7103 1
H H14 4 0.3365 0.0773 0.0102 1
H H15 4 0.4247 0.5638 0.8740 1
H H16 4 0.4290 0.5005 0.7052 1
H H17 4 0.4799 0.5986 0.5513 1
O O18 4 0.0826 0.0514 0.6776 1
O O19 4 0.0948 0.1201 0.4453 1
O O20 4 0.0950 0.6064 0.3604 1
O O21 4 0.2432 0.7424 0.6414 1
O O22 4 0.2482 0.5318 0.5737 1
O O23 4 0.2551 0.2413 0.2048 1
O O24 4 0.3677 0.6201 0.9187 1
O O25 4 0.4122 0.1367 0.9791 1
O O26 4 0.4817 0.5244 0.2179 1
] | 4.831 | 0.6645 |
MP | KNaPrTaO5 | data_[K2Na2Pr2Ta2O10]
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
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8181]
_cell_length_b [5.8181]
_cell_length_c [8.3395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaPrTaO5]
_chemical_formula_sum '[K2 Na2 Pr2 Ta2 O10]'
_cell_volume [282.2942]
_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
Na Na1 2 0.0000 0.5000 0.2409 1
Pr Pr2 2 0.0000 0.0000 0.5000 1
Ta Ta3 2 0.0000 0.5000 0.7446 1
O O4 8 0.2292 0.2708 0.6739 1
O O5 2 0.0000 0.5000 0.9672 1
] | 3.458 | 0.5823 |
MP | PrMoO5 | data_[Pr4Mo4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5349]
_cell_length_b [12.9416]
_cell_length_c [7.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrMoO5]
_chemical_formula_sum '[Pr4 Mo4 O20]'
_cell_volume [466.2790]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3527 0.0576 0.7144 1
Mo Mo1 4 0.0931 0.1357 0.1482 1
O O2 4 0.0060 0.5715 0.1641 1
O O3 4 0.2077 0.2350 0.7147 1
O O4 4 0.2232 0.6493 0.5672 1
O O5 4 0.2919 0.0663 0.0388 1
O O6 4 0.4943 0.0775 0.4463 1
] | 0.123 | 0.0753 |
MP | MgTe(BrO)6 | data_[Mg4Te4Br24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9835]
_cell_length_b [11.0570]
_cell_length_c [11.1461]
_cell_angle_alpha [90.8924]
_cell_angle_beta [90.2090]
_cell_angle_gamma [91.1974]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTe(BrO)6]
_chemical_formula_sum '[Mg4 Te4 Br24 O24]'
_cell_volume [1353.1632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0001 0.0008 0.5019 1
Mg Mg1 1 0.4956 0.9926 0.9857 1
Mg Mg2 1 0.5000 0.4984 0.4992 1
Mg Mg3 1 0.9952 0.4976 0.9994 1
Te Te4 1 0.4909 0.5057 0.9860 1
Te Te5 1 0.5038 0.9997 0.5040 1
Te Te6 1 0.9957 0.0014 0.9978 1
Te Te7 1 0.9993 0.4976 0.4973 1
Br Br8 1 0.0248 0.7737 0.8554 1
Br Br9 1 0.0294 0.7255 0.3513 1
Br Br10 1 0.1428 0.5328 0.7256 1
Br Br11 1 0.1447 0.9746 0.2293 1
Br Br12 1 0.2216 0.3532 0.4614 1
Br Br13 1 0.2286 0.1441 0.9748 1
Br Br14 1 0.2679 0.6519 0.9731 1
Br Br15 1 0.2720 0.8551 0.4714 1
Br Br16 1 0.3570 0.4663 0.2239 1
Br Br17 1 0.3598 0.0488 0.7223 1
Br Br18 1 0.4105 0.3438 0.8415 1
Br Br19 1 0.4744 0.2195 0.3534 1
Br Br20 1 0.5257 0.7311 0.1472 1
Br Br21 1 0.5298 0.7746 0.6445 1
Br Br22 1 0.6548 0.5344 0.7709 1
Br Br23 1 0.6644 0.9476 0.3069 1
Br Br24 1 0.7121 0.3341 0.0139 1
Br Br25 1 0.7287 0.1569 0.5362 1
Br Br26 1 0.7701 0.8513 0.0305 1
Br Br27 1 0.7795 0.6458 0.5302 1
Br Br28 1 0.8431 0.0281 0.7727 1
Br Br29 1 0.8461 0.4678 0.2678 1
Br Br30 1 0.9639 0.2254 0.1402 1
Br Br31 1 0.9746 0.2744 0.6501 1
O O32 1 0.0592 0.3438 0.0903 1
O O33 1 0.0656 0.1572 0.5964 1
O O34 1 0.0889 0.4412 0.8417 1
O O35 1 0.0904 0.0658 0.3473 1
O O36 1 0.1520 0.5926 0.0638 1
O O37 1 0.1537 0.9068 0.5632 1
O O38 1 0.3408 0.4037 0.5559 1
O O39 1 0.3552 0.0961 0.0573 1
O O40 1 0.3967 0.9437 0.8337 1
O O41 1 0.4106 0.5598 0.3427 1
O O42 1 0.4362 0.6535 0.5937 1
O O43 1 0.4425 0.8557 0.0957 1
O O44 1 0.5646 0.3422 0.4065 1
O O45 1 0.5941 0.4397 0.6572 1
O O46 1 0.6253 0.1094 0.9185 1
O O47 1 0.6485 0.0538 0.1952 1
O O48 1 0.6551 0.8972 0.9318 1
O O49 1 0.6573 0.5934 0.4404 1
O O50 1 0.8359 0.3967 0.9362 1
O O51 1 0.8432 0.0969 0.4452 1
O O52 1 0.8996 0.5605 0.1517 1
O O53 1 0.9067 0.9400 0.6572 1
O O54 1 0.9336 0.6533 0.9075 1
O O55 1 0.9373 0.8424 0.4050 1
] | 0.041 | 0.0323 |
MP | Er2SeO2 | data_[Er2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8069]
_cell_length_b [3.8069]
_cell_length_c [6.7819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Er2SeO2]
_chemical_formula_sum '[Er2 Se1 O2]'
_cell_volume [85.1187]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.3333 0.6667 0.2916 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 2.174 | 0.4737 |
MP | CaTlF3 | data_[Ca2Tl2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3814]
_cell_length_b [6.3773]
_cell_length_c [4.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTlF3]
_chemical_formula_sum '[Ca2 Tl2 F6]'
_cell_volume [183.4818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0009 0.5000 0.4874 1
Tl Tl1 2 0.0082 0.0000 0.9939 1
F F2 4 0.2495 0.2490 0.4831 1
F F3 2 0.4885 0.0000 0.9869 1
] | 4.457 | 0.6445 |
MP | ZrH12C2(NF)6 | data_[Zr2H24C4N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2909]
_cell_length_b [8.3923]
_cell_length_c [10.0621]
_cell_angle_alpha [100.4705]
_cell_angle_beta [102.4700]
_cell_angle_gamma [115.6645]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrH12C2(NF)6]
_chemical_formula_sum '[Zr2 H24 C4 N12 F12]'
_cell_volume [585.2502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.4795 0.1427 0.1547 1
H H1 2 0.0800 0.7676 0.8232 1
H H2 2 0.0848 0.1970 0.1089 1
H H3 2 0.0902 0.4851 0.8186 1
H H4 2 0.1255 0.7086 0.1963 1
H H5 2 0.2495 0.9232 0.5601 1
H H6 2 0.2528 0.1005 0.7688 1
H H7 2 0.2777 0.3210 0.7760 1
H H8 2 0.2802 0.0120 0.4158 1
H H9 2 0.3132 0.4359 0.5905 1
H H10 2 0.3275 0.3101 0.4414 1
H H11 2 0.3460 0.6640 0.1163 1
H H12 2 0.3554 0.4604 0.1159 1
C C13 2 0.1271 0.4637 0.1577 1
C C14 2 0.2645 0.1754 0.5864 1
N N15 2 0.0423 0.2853 0.1526 1
N N16 2 0.0501 0.5712 0.1888 1
N N17 2 0.2471 0.1924 0.7174 1
N N18 2 0.2581 0.0223 0.5128 1
N N19 2 0.2781 0.3089 0.5266 1
N N20 2 0.2953 0.5403 0.1374 1
F F21 2 0.2538 0.1300 0.0151 1
F F22 2 0.2748 0.8469 0.7355 1
F F23 2 0.3115 0.9488 0.2371 1
F F24 2 0.3520 0.5785 0.8354 1
F F25 2 0.4105 0.8624 0.0276 1
F F26 2 0.4608 0.2990 0.3260 1
] | 4.781 | 0.6619 |
MP | Hg2ClO | data_[Hg8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0909]
_cell_length_b [7.2468]
_cell_length_c [9.8246]
_cell_angle_alpha [74.3724]
_cell_angle_beta [89.1327]
_cell_angle_gamma [61.0942]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2ClO]
_chemical_formula_sum '[Hg8 Cl4 O4]'
_cell_volume [421.6365]
_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
[
Hg Hg0 2 0.1979 0.0915 0.1113 1
Hg Hg1 2 0.2833 0.9087 0.3877 1
Hg Hg2 2 0.2897 0.0000 0.7480 1
Hg Hg3 1 0.0000 0.5000 0.5000 1
Hg Hg4 1 0.5000 0.5000 0.0000 1
Cl Cl5 2 0.0003 0.3599 0.8740 1
Cl Cl6 2 0.3626 0.6380 0.6271 1
O O7 2 0.2076 0.1709 0.5371 1
O O8 2 0.3938 0.8280 0.9619 1
] | 2.057 | 0.4614 |
MP | Li4V5(Fe2O9)2 | data_[Li8V10Fe8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.0624]
_cell_length_b [25.7974]
_cell_length_c [2.9634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4V5(Fe2O9)2]
_chemical_formula_sum '[Li8 V10 Fe8 O36]'
_cell_volume [692.8097]
_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 0.1950 0.9809 0.0000 1
Li Li1 4 0.2013 0.1777 0.0000 1
V V2 4 0.0053 0.8979 0.0000 1
V V3 4 0.1482 0.8085 0.5000 1
V V4 2 0.0000 0.5000 0.0000 1
Fe Fe5 4 0.0040 0.3050 0.0000 1
Fe Fe6 4 0.1501 0.5861 0.5000 1
O O7 4 0.0052 0.5736 0.0000 1
O O8 4 0.0441 0.1582 0.5000 1
O O9 4 0.0640 0.9412 0.5000 1
O O10 4 0.0939 0.7619 0.0000 1
O O11 4 0.1225 0.6650 0.5000 1
O O12 4 0.1483 0.2927 0.5000 1
O O13 4 0.1501 0.5039 0.5000 1
O O14 4 0.1826 0.8585 0.0000 1
O O15 4 0.1986 0.0878 0.0000 1
] | 1.397 | 0.3791 |
MP | Sr6Ti3FeO14 | data_[Sr12Ti6Fe2O28]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [5.5811]
_cell_length_b [5.5811]
_cell_length_c [20.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Sr6Ti3FeO14]
_chemical_formula_sum '[Sr12 Ti6 Fe2 O28]'
_cell_volume [634.5392]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.3194 1
Sr Sr1 2 0.0000 0.0000 0.4963 1
Sr Sr2 2 0.0000 0.0000 0.6824 1
Sr Sr3 2 0.0000 0.5000 0.0008 1
Sr Sr4 2 0.0000 0.5000 0.1863 1
Sr Sr5 2 0.0000 0.5000 0.8151 1
Ti Ti6 2 0.0000 0.0000 0.0994 1
Ti Ti7 2 0.0000 0.0000 0.9022 1
Ti Ti8 2 0.0000 0.5000 0.5960 1
Fe Fe9 2 0.0000 0.5000 0.4025 1
O O10 4 0.2372 0.7372 0.4042 1
O O11 4 0.2497 0.2503 0.5948 1
O O12 4 0.2500 0.2500 0.0979 1
O O13 4 0.2500 0.7500 0.9034 1
O O14 2 0.0000 0.0000 0.0006 1
O O15 2 0.0000 0.0000 0.1956 1
O O16 2 0.0000 0.0000 0.8053 1
O O17 2 0.0000 0.5000 0.3077 1
O O18 2 0.0000 0.5000 0.4979 1
O O19 2 0.0000 0.5000 0.6921 1
] | 0.003 | 0.004 |
MP | Ba2As2O7 | data_[Ba8As8O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5654]
_cell_length_b [7.5705]
_cell_length_c [13.6037]
_cell_angle_alpha [86.8760]
_cell_angle_beta [83.3203]
_cell_angle_gamma [89.6597]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2As2O7]
_chemical_formula_sum '[Ba8 As8 O28]'
_cell_volume [772.7008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1205 0.6539 0.3621 1
Ba Ba1 2 0.2682 0.7646 0.6514 1
Ba Ba2 2 0.2886 0.3332 0.8619 1
Ba Ba3 2 0.3325 0.0871 0.1563 1
As As4 2 0.1931 0.8435 0.9135 1
As As5 2 0.1992 0.5766 0.1081 1
As As6 2 0.2013 0.1862 0.4103 1
As As7 2 0.4022 0.2342 0.6049 1
O O8 2 0.0222 0.5181 0.1929 1
O O9 2 0.0253 0.3204 0.4467 1
O O10 2 0.0297 0.9283 0.8503 1
O O11 2 0.0853 0.7087 0.0187 1
O O12 2 0.1288 0.0105 0.3534 1
O O13 2 0.2590 0.3965 0.6466 1
O O14 2 0.2849 0.1005 0.5239 1
O O15 2 0.3025 0.4049 0.0509 1
O O16 2 0.3197 0.0026 0.9571 1
O O17 2 0.3330 0.7048 0.8456 1
O O18 2 0.3372 0.7122 0.1617 1
O O19 2 0.3635 0.3022 0.3373 1
O O20 2 0.4039 0.7000 0.4607 1
O O21 2 0.4217 0.0832 0.7010 1
] | 3.335 | 0.5735 |
MP | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.3148]
_cell_length_b [4.7318]
_cell_length_c [4.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [275.9329]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1842 0.7905 0.2098 1
O O1 4 0.1974 0.0343 0.4752 1
F F2 4 0.0840 0.9336 0.8840 1
F F3 4 0.0953 0.5443 0.2815 1
F F4 4 0.2086 0.4241 0.9253 1
] | 2.646 | 0.5187 |
MP | Cs2RbAsI6 | data_[Cs8Rb4As4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.7374]
_cell_length_b [12.7374]
_cell_length_c [12.7374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbAsI6]
_chemical_formula_sum '[Cs8 Rb4 As4 I24]'
_cell_volume [2066.5156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2262 1
] | 2.286 | 0.4851 |
MP | Sr2RhF7 | data_[Sr8Rh4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6192]
_cell_length_b [11.8281]
_cell_length_c [8.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2RhF7]
_chemical_formula_sum '[Sr8 Rh4 F28]'
_cell_volume [585.2044]
_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 0.2232 0.5583 0.1527 1
Sr Sr1 4 0.2320 0.2073 0.0520 1
Rh Rh2 4 0.3108 0.6324 0.6815 1
F F3 4 0.0112 0.7263 0.7150 1
F F4 4 0.1070 0.1059 0.5094 1
F F5 4 0.1329 0.0161 0.1773 1
F F6 4 0.2348 0.6636 0.4621 1
F F7 4 0.3854 0.0547 0.8708 1
F F8 4 0.4160 0.6014 0.8977 1
F F9 4 0.4902 0.2235 0.3109 1
] | 1.85 | 0.4381 |
MP | InCu(WO4)2 | data_[In4Cu4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7712]
_cell_length_b [11.8397]
_cell_length_c [5.0839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2285]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [InCu(WO4)2]
_chemical_formula_sum '[In4 Cu4 W8 O32]'
_cell_volume [587.7029]
_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
[
In In0 4 0.0000 0.1674 0.2500 1
Cu Cu1 4 0.0000 0.3497 0.7500 1
W W2 8 0.2446 0.4147 0.2441 1
O O3 8 0.1189 0.3140 0.0950 1
O O4 8 0.1280 0.1830 0.6030 1
O O5 8 0.1438 0.0531 0.0678 1
O O6 8 0.1452 0.4498 0.5557 1
] | 0.625 | 0.2368 |
MP | LiMnCo3O8 | data_[Li4Mn4Co12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5247]
_cell_length_b [5.6797]
_cell_length_c [9.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnCo3O8]
_chemical_formula_sum '[Li4 Mn4 Co12 O32]'
_cell_volume [557.3261]
_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 0.2455 0.5000 0.2419 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Co Co3 8 0.0018 0.2497 0.7497 1
Co Co4 2 0.0000 0.0000 0.5000 1
Co Co5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0984 0.2544 0.1203 1
O O7 8 0.1010 0.2420 0.6149 1
O O8 4 0.0902 0.0000 0.3679 1
O O9 4 0.0934 0.5000 0.8620 1
O O10 4 0.0996 0.5000 0.3616 1
O O11 4 0.1003 0.0000 0.8650 1
] | 0.804 | 0.2768 |
MP | V4O5F7 | data_[V8O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4022]
_cell_length_b [5.1812]
_cell_length_c [8.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4O5F7]
_chemical_formula_sum '[V8 O10 F14]'
_cell_volume [414.1646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1062 0.1011 0.8783 1
V V1 4 0.1374 0.6501 0.3789 1
O O2 4 0.0048 0.8377 0.8000 1
O O3 4 0.2479 0.9040 0.4588 1
O O4 2 0.0000 0.2180 0.0000 1
F F5 4 0.0028 0.3344 0.7074 1
F F6 4 0.2477 0.4246 0.9514 1
F F7 4 0.2488 0.5343 0.2428 1
F F8 2 0.0000 0.7095 0.5000 1
] | 0.557 | 0.22 |
MP | Li3Cr4P9O32 | data_[Li6Cr8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.7703]
_cell_length_b [13.7703]
_cell_length_c [6.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li3Cr4P9O32]
_chemical_formula_sum '[Li6 Cr8 P18 O64]'
_cell_volume [1186.5607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.3542 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cr Cr2 8 0.1203 0.8050 0.3769 1
P P3 8 0.0587 0.3040 0.6097 1
P P4 8 0.1075 0.7523 0.8666 1
P P5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0037 0.2764 0.8326 1
O O7 8 0.0057 0.2499 0.4284 1
O O8 8 0.0571 0.4128 0.5948 1
O O9 8 0.0626 0.9371 0.3472 1
O O10 8 0.1065 0.8120 0.0727 1
O O11 8 0.1337 0.8202 0.6803 1
O O12 8 0.1590 0.6659 0.3773 1
O O13 8 0.1598 0.2566 0.6397 1
] | 0.601 | 0.231 |
MP | Li5Fe7O3F13 | data_[Li10Fe14O6F26]
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 [Cm]
_cell_length_a [10.7452]
_cell_length_b [6.0710]
_cell_length_c [10.8038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5Fe7O3F13]
_chemical_formula_sum '[Li10 Fe14 O6 F26]'
_cell_volume [666.9301]
_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 0.3827 0.5000 0.6315 1
Li Li1 2 0.4012 0.0000 0.1330 1
Li Li2 2 0.4429 0.0000 0.8085 1
Li Li3 2 0.4745 0.0000 0.5076 1
Li Li4 2 0.4895 0.5000 0.9881 1
Fe Fe5 4 0.1821 0.2083 0.8072 1
Fe Fe6 4 0.1867 0.2503 0.3131 1
Fe Fe7 2 0.1822 0.5000 0.0636 1
Fe Fe8 2 0.1849 0.0000 0.5606 1
Fe Fe9 2 0.4391 0.5000 0.3131 1
O O10 2 0.0727 0.0000 0.6769 1
O O11 2 0.0963 0.5000 0.1998 1
O O12 2 0.2756 0.0000 0.4258 1
F F13 4 0.0512 0.2536 0.4318 1
F F14 4 0.0682 0.2554 0.9315 1
F F15 4 0.3159 0.2384 0.7012 1
F F16 4 0.3201 0.2570 0.1876 1
F F17 2 0.0494 0.0000 0.1854 1
F F18 2 0.0685 0.5000 0.7060 1
F F19 2 0.2908 0.5000 0.9324 1
F F20 2 0.3226 0.5000 0.4335 1
F F21 2 0.3286 0.0000 0.9394 1
] | 0.68 | 0.2497 |
MP | Ga2CuAg(TeSe)2 | data_[Ga4Cu2Ag2Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.5607]
_cell_length_b [11.7633]
_cell_length_c [6.0397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ga2CuAg(TeSe)2]
_chemical_formula_sum '[Ga4 Cu2 Ag2 Te4 Se4]'
_cell_volume [432.9945]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.5088 0.0000 1
Ga Ga1 2 0.0000 0.7411 0.5000 1
Cu Cu2 2 0.0000 0.0073 0.0000 1
Ag Ag3 2 0.0000 0.2415 0.5000 1
Te Te4 4 0.2372 0.8816 0.4893 1
Se Se5 4 0.2367 0.6191 0.9715 1
] | 0.095 | 0.0619 |
MP | CeAg(PO3)4 | data_[Ce4Ag4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
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 [7.3758]
_cell_length_b [13.3558]
_cell_length_c [12.4890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeAg(PO3)4]
_chemical_formula_sum '[Ce4 Ag4 P16 O48]'
_cell_volume [999.3305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0369 0.7163 0.5233 1
Ag Ag1 4 0.4333 0.7228 0.4330 1
P P2 4 0.0684 0.5892 0.8019 1
P P3 4 0.1601 0.1265 0.3051 1
P P4 4 0.3824 0.1140 0.7620 1
P P5 4 0.4934 0.0988 0.2460 1
O O6 4 0.0176 0.6325 0.3404 1
O O7 4 0.1321 0.6088 0.7094 1
O O8 4 0.1461 0.0218 0.3648 1
O O9 4 0.1523 0.6592 0.9162 1
O O10 4 0.1774 0.2080 0.3940 1
O O11 4 0.2003 0.0791 0.7869 1
O O12 4 0.2839 0.1895 0.6532 1
O O13 4 0.3044 0.6644 0.2024 1
O O14 4 0.3091 0.1041 0.1006 1
O O15 4 0.4037 0.1201 0.3343 1
O O16 4 0.4100 0.6419 0.6056 1
O O17 4 0.4207 0.0141 0.7066 1
] | 0.345 | 0.1596 |
MP | Tb7(CuTe4)3 | data_[Tb7Cu3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5122]
_cell_length_b [7.5131]
_cell_length_c [14.3662]
_cell_angle_alpha [94.9271]
_cell_angle_beta [95.0552]
_cell_angle_gamma [119.2901]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb7(CuTe4)3]
_chemical_formula_sum '[Tb7 Cu3 Te12]'
_cell_volume [696.6109]
_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
[
Tb Tb0 1 0.0883 0.7553 0.2528 1
Tb Tb1 1 0.2475 0.9094 0.7454 1
Tb Tb2 1 0.3328 0.6656 0.9982 1
Tb Tb3 1 0.4156 0.4181 0.2531 1
Tb Tb4 1 0.5782 0.5824 0.7454 1
Tb Tb5 1 0.7482 0.0783 0.2527 1
Tb Tb6 1 0.9203 0.2547 0.7455 1
Cu Cu7 1 0.4742 0.1415 0.4279 1
Cu Cu8 1 0.8103 0.8111 0.4284 1
Cu Cu9 1 0.8600 0.5251 0.5747 1
Te Te10 1 0.0399 0.3742 0.1251 1
Te Te11 1 0.1273 0.1339 0.3844 1
Te Te12 1 0.2084 0.5373 0.6168 1
Te Te13 1 0.2924 0.2902 0.8753 1
Te Te14 1 0.3756 0.0441 0.1255 1
Te Te15 1 0.4580 0.7911 0.3851 1
Te Te16 1 0.5355 0.2026 0.6183 1
Te Te17 1 0.6265 0.9599 0.8754 1
Te Te18 1 0.7097 0.7069 0.1256 1
Te Te19 1 0.8010 0.4598 0.3822 1
Te Te20 1 0.8712 0.8770 0.6184 1
Te Te21 1 0.9561 0.6253 0.8748 1
] | 0.471 | 0.1971 |
MP | ReH3O5 | data_[Re2H6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4588]
_cell_length_b [5.7782]
_cell_length_c [7.5868]
_cell_angle_alpha [68.4574]
_cell_angle_beta [72.0778]
_cell_angle_gamma [89.9060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ReH3O5]
_chemical_formula_sum '[Re2 H6 O10]'
_cell_volume [210.1047]
_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
[
Re Re0 1 0.1336 0.8770 0.2538 1
Re Re1 1 0.8886 0.1171 0.7488 1
H H2 1 0.2468 0.6196 0.8562 1
H H3 1 0.3713 0.4797 0.7017 1
H H4 1 0.4467 0.7781 0.6324 1
H H5 1 0.4918 0.5272 0.1850 1
H H6 1 0.5369 0.2588 0.3599 1
H H7 1 0.7381 0.3550 0.1312 1
O O8 1 0.0865 0.1677 0.0907 1
O O9 1 0.1867 0.3129 0.6074 1
O O10 1 0.2916 0.9288 0.4086 1
O O11 1 0.3230 0.7062 0.1196 1
O O12 1 0.4054 0.6142 0.7491 1
O O13 1 0.6250 0.4072 0.2365 1
O O14 1 0.6945 0.2457 0.9109 1
O O15 1 0.7181 0.0899 0.5931 1
O O16 1 0.8335 0.7052 0.4035 1
O O17 1 0.9473 0.8181 0.8887 1
] | 3.755 | 0.6023 |
MP | LuIO9 | data_[Lu4I4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
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 [7.2584]
_cell_length_b [10.7871]
_cell_length_c [10.4899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LuIO9]
_chemical_formula_sum '[Lu4 I4 O36]'
_cell_volume [683.7886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 4 0.1747 0.5911 0.1804 1
I I1 4 0.0264 0.1849 0.7339 1
O O2 4 0.0752 0.5723 0.9386 1
O O3 4 0.0883 0.2289 0.4067 1
O O4 4 0.1673 0.5554 0.6788 1
O O5 4 0.1931 0.2130 0.1909 1
O O6 4 0.2126 0.0541 0.8442 1
O O7 4 0.2414 0.7288 0.3719 1
O O8 4 0.3845 0.5458 0.7668 1
O O9 4 0.4626 0.0300 0.2099 1
O O10 4 0.4734 0.7265 0.1957 1
] | 0.652 | 0.2432 |
MP | CoC8(NCl2)2 | data_[Co4C32N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [Pnma]
_cell_length_a [11.6381]
_cell_length_b [8.4475]
_cell_length_c [17.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoC8(NCl2)2]
_chemical_formula_sum '[Co4 C32 N8 Cl16]'
_cell_volume [1721.1909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2213 0.2500 0.4547 1
C C1 8 0.0081 0.0974 0.6880 1
C C2 8 0.1640 0.1684 0.1797 1
C C3 4 0.0217 0.7500 0.2745 1
C C4 4 0.1486 0.2500 0.9672 1
C C5 4 0.1591 0.2500 0.1109 1
C C6 4 0.1954 0.7500 0.8736 1
N N7 4 0.0325 0.2500 0.6537 1
N N8 4 0.1532 0.2500 0.0354 1
Cl Cl9 8 0.1531 0.5793 0.8321 1
Cl Cl10 4 0.0501 0.2500 0.4156 1
Cl Cl11 4 0.1645 0.7500 0.0492 1
] | 0.199 | 0.1078 |
MP | CaLaFeSbO6 | data_[Ca2La2Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6219]
_cell_length_b [5.7708]
_cell_length_c [8.0269]
_cell_angle_alpha [90.0936]
_cell_angle_beta [90.2794]
_cell_angle_gamma [91.1977]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLaFeSbO6]
_chemical_formula_sum '[Ca2 La2 Fe2 Sb2 O12]'
_cell_volume [260.3535]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.4900 0.5546 0.2521 1
Ca Ca1 1 0.9798 0.9445 0.7500 1
La La2 1 0.0186 0.0510 0.2495 1
La La3 1 0.5076 0.4503 0.7481 1
Fe Fe4 1 0.0008 0.4997 0.0009 1
Fe Fe5 1 0.5005 0.9997 0.5005 1
Sb Sb6 1 0.5013 0.9974 0.9992 1
Sb Sb7 1 0.9989 0.5026 0.4989 1
O O8 1 0.0934 0.5345 0.7405 1
O O9 1 0.1950 0.7912 0.4496 1
O O10 1 0.2138 0.7966 0.0530 1
O O11 1 0.2869 0.3116 0.4498 1
O O12 1 0.3142 0.2819 0.0572 1
O O13 1 0.3939 0.0310 0.7602 1
O O14 1 0.6006 0.9636 0.2401 1
O O15 1 0.6920 0.7174 0.9434 1
O O16 1 0.7146 0.6950 0.5492 1
O O17 1 0.7917 0.1966 0.9468 1
O O18 1 0.8075 0.2100 0.5520 1
O O19 1 0.8987 0.4708 0.2592 1
] | 2.255 | 0.482 |
MP | Ti8O13 | data_[Ti24O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.7937]
_cell_length_b [7.7937]
_cell_length_c [14.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti8O13]
_chemical_formula_sum '[Ti24 O39]'
_cell_volume [740.7086]
_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 18 0.0264 0.7935 0.9169 1
Ti Ti1 6 0.0000 0.0000 0.2767 1
O O2 18 0.0305 0.8168 0.1732 1
O O3 18 0.0777 0.8339 0.6639 1
O O4 3 0.0000 0.0000 0.0000 1
] | 0.111 | 0.0697 |
MP | WO3 | data_[W4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [3.8850]
_cell_length_b [7.7498]
_cell_length_c [7.6887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [WO3]
_chemical_formula_sum '[W4 O12]'
_cell_volume [231.4865]
_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
[
W W0 4 0.0296 0.0163 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
O O2 4 0.0016 0.2440 0.7500 1
O O3 4 0.4935 0.5065 0.2500 1
] | 1.311 | 0.3664 |
MP | CsAg2I3 | data_[Cs4Ag8I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5785]
_cell_length_b [6.0893]
_cell_length_c [11.6728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsAg2I3]
_chemical_formula_sum '[Cs4 Ag8 I12]'
_cell_volume [1036.2275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1956 0.2500 0.5055 1
Ag Ag1 8 0.0014 0.5007 0.8306 1
I I2 4 0.1127 0.2500 0.0021 1
I I3 4 0.1262 0.7500 0.2978 1
I I4 4 0.1374 0.7500 0.7145 1
] | 2.279 | 0.4844 |
MP | K3Ag3As2 | data_[K9Ag9As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1008]
_cell_length_b [6.1008]
_cell_length_c [21.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Ag3As2]
_chemical_formula_sum '[K9 Ag9 As6]'
_cell_volume [693.7515]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.0912 1
K K1 3 -0.0000 -0.0000 0.5000 1
Ag Ag2 9 0.0000 0.5000 0.0000 1
As As3 6 0.0000 0.0000 0.2457 1
] | 1.253 | 0.3575 |
MP | Li2NiO2F | data_[Li16Ni8O16F8]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [4.9887]
_cell_length_b [8.7350]
_cell_length_c [9.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2NiO2F]
_chemical_formula_sum '[Li16 Ni8 O16 F8]'
_cell_volume [411.8460]
_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 0.2434 0.7540 0.2465 1
Li Li1 4 0.2442 0.9099 0.7575 1
Li Li2 4 0.2473 0.5879 0.7536 1
Li Li3 2 0.0000 0.2516 0.0000 1
Li Li4 2 0.0000 0.9098 0.0000 1
Ni Ni5 2 0.0000 0.0787 0.5000 1
Ni Ni6 2 0.0000 0.4132 0.5000 1
Ni Ni7 2 0.0000 0.5994 0.0000 1
Ni Ni8 2 0.0000 0.7483 0.5000 1
O O9 4 0.1152 0.2555 0.3877 1
O O10 4 0.1167 0.7461 0.8778 1
O O11 4 0.1446 0.5679 0.3933 1
O O12 4 0.1538 0.9187 0.3871 1
F F13 4 0.1148 0.4262 0.8784 1
F F14 4 0.1202 0.0833 0.8722 1
] | 0.032 | 0.0266 |
MP | TeSeO4 | data_[Te4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.1580]
_cell_length_b [12.8680]
_cell_length_c [4.4763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [TeSeO4]
_chemical_formula_sum '[Te4 Se4 O16]'
_cell_volume [394.2977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.4983 0.3906 0.7588 1
Se Se1 4 0.0024 0.3755 0.5088 1
O O2 4 0.1895 0.3890 0.4265 1
O O3 4 0.3156 0.1038 0.5660 1
O O4 4 0.4933 0.4522 0.1451 1
O O5 4 0.4952 0.2551 0.0770 1
] | 2.952 | 0.5444 |
MP | B(HC)2 | data_[B6H12C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3289]
_cell_length_b [9.1233]
_cell_length_c [11.0166]
_cell_angle_alpha [110.0021]
_cell_angle_beta [97.4531]
_cell_angle_gamma [99.6285]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B(HC)2]
_chemical_formula_sum '[B6 H12 C12]'
_cell_volume [485.9960]
_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
[
B B0 2 0.1268 0.3270 0.5857 1
B B1 2 0.1423 0.3409 0.1068 1
B B2 2 0.4990 0.0369 0.2618 1
H H3 2 0.0427 0.7369 0.9896 1
H H4 2 0.2510 0.2424 0.6272 1
H H5 2 0.2814 0.4073 0.0501 1
H H6 2 0.3081 0.3933 0.5486 1
H H7 2 0.3378 0.9424 0.2873 1
H H8 2 0.4226 0.0671 0.8233 1
C C9 2 0.0341 0.4592 0.2092 1
C C10 2 0.0453 0.4430 0.7015 1
C C11 2 0.0882 0.7847 0.5297 1
C C12 2 0.2645 0.2228 0.1501 1
C C13 2 0.2713 0.8699 0.6244 1
C C14 2 0.3705 0.1342 0.1951 1
] | 0.182 | 0.1009 |
MP | FeC3SeO3 | data_[Fe4C12Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6536]
_cell_length_b [7.7610]
_cell_length_c [11.9014]
_cell_angle_alpha [84.1316]
_cell_angle_beta [75.0213]
_cell_angle_gamma [77.4516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeC3SeO3]
_chemical_formula_sum '[Fe4 C12 Se4 O12]'
_cell_volume [578.8165]
_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 2 0.2076 0.8251 0.2307 1
Fe Fe1 2 0.3660 0.4934 0.2725 1
Se Se2 2 0.0057 0.6278 0.3530 1
C C3 2 0.0371 0.0344 0.2652 1
C C4 2 0.1544 0.7984 0.0933 1
Se Se5 2 0.2729 0.7128 0.4166 1
C C6 2 0.3358 0.4058 0.1459 1
C C7 2 0.3647 0.4866 0.7906 1
C C8 2 0.4021 0.2897 0.3564 1
C C9 2 0.4510 0.9001 0.1692 1
O O10 2 0.0710 0.8287 0.7126 1
O O11 2 0.1219 0.7815 0.0046 1
O O12 2 0.1907 0.4717 0.8317 1
O O13 2 0.3195 0.3444 0.0648 1
O O14 2 0.3930 0.0480 0.8683 1
O O15 2 0.4287 0.1545 0.4077 1
] | 2.065 | 0.4622 |
MP | ZnCoO2 | data_[Zn3Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0527]
_cell_length_b [3.0527]
_cell_length_c [14.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZnCoO2]
_chemical_formula_sum '[Zn3 Co3 O6]'
_cell_volume [120.3128]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Co Co1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2494 1
] | 1.006 | 0.316 |
MP | K2YCuCl6 | data_[K8Y4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3508]
_cell_length_b [10.3508]
_cell_length_c [10.3508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2YCuCl6]
_chemical_formula_sum '[K8 Y4 Cu4 Cl24]'
_cell_volume [1108.9750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2545 1
] | 2.6 | 0.5146 |
MP | LaZnAgAs2 | data_[La1Zn1Ag1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3758]
_cell_length_b [4.3758]
_cell_length_c [7.0286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LaZnAgAs2]
_chemical_formula_sum '[La1 Zn1 Ag1 As2]'
_cell_volume [116.5501]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.3333 0.6667 0.9863 1
Zn Zn1 1 0.0000 0.0000 0.3754 1
Ag Ag2 1 0.6667 0.3333 0.6380 1
As As3 1 0.0000 0.0000 0.7504 1
As As4 1 0.6667 0.3333 0.2499 1
] | 0.248 | 0.1264 |
MP | K5Li2EuF10 | data_[K20Li8Eu4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.0053]
_cell_length_b [7.8289]
_cell_length_c [7.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5Li2EuF10]
_chemical_formula_sum '[K20 Li8 Eu4 F40]'
_cell_volume [1152.9552]
_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 0.0428 0.0218 0.7525 1
K K1 8 0.2169 0.5258 0.9284 1
K K2 4 0.1398 0.7500 0.4352 1
Li Li3 4 0.0774 0.7500 0.0301 1
Li Li4 4 0.1722 0.2500 0.6570 1
Eu Eu5 4 0.1072 0.2500 0.2408 1
F F6 8 0.0904 0.5395 0.1567 1
F F7 8 0.1465 0.0748 0.4994 1
F F8 4 0.0087 0.2500 0.0465 1
F F9 4 0.0203 0.2500 0.4494 1
F F10 4 0.1270 0.7500 0.8112 1
F F11 4 0.1309 0.2500 0.8936 1
F F12 4 0.2163 0.2500 0.1910 1
F F13 4 0.2410 0.7500 0.2084 1
] | 0.133 | 0.0799 |
MP | Li4V3CrO8 | data_[Li4V3Cr1O8]
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 [P-1]
_cell_length_a [5.1619]
_cell_length_b [5.2248]
_cell_length_c [5.9707]
_cell_angle_alpha [90.4337]
_cell_angle_beta [106.5005]
_cell_angle_gamma [98.8212]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4V3CrO8]
_chemical_formula_sum '[Li4 V3 Cr1 O8]'
_cell_volume [152.3476]
_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 0.0012 0.2459 0.8736 1
Li Li1 2 0.0025 0.2437 0.3773 1
V V2 2 0.4991 0.5004 0.7492 1
V V3 1 0.5000 0.0000 0.0000 1
Cr Cr4 1 0.5000 0.0000 0.5000 1
O O5 2 0.2697 0.1268 0.6877 1
O O6 2 0.2715 0.1217 0.1944 1
O O7 2 0.2754 0.6292 0.9450 1
O O8 2 0.2779 0.6311 0.4450 1
] | 1.005 | 0.3158 |
MP | CsBS3O11 | data_[Cs4B4S12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [10.7554]
_cell_length_b [11.7204]
_cell_length_c [8.4792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBS3O11]
_chemical_formula_sum '[Cs4 B4 S12 O44]'
_cell_volume [1040.5864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2422 0.6307 0.5575 1
B B1 4 0.3232 0.2220 0.4365 1
S S2 4 0.0771 0.1597 0.3017 1
S S3 4 0.2349 0.0228 0.5493 1
S S4 4 0.4533 0.1625 0.2044 1
O O5 4 0.0361 0.7256 0.2061 1
O O6 4 0.0806 0.0776 0.1774 1
O O7 4 0.0991 0.0941 0.4766 1
O O8 4 0.1932 0.2399 0.3301 1
O O9 4 0.2348 0.5786 0.9552 1
O O10 4 0.2374 0.0155 0.7180 1
O O11 4 0.3349 0.1075 0.5155 1
O O12 4 0.3387 0.1848 0.0559 1
O O13 4 0.4205 0.2369 0.3428 1
O O14 4 0.4305 0.7106 0.3235 1
O O15 4 0.4480 0.0434 0.2413 1
] | 5.769 | 0.7091 |
MP | Ho2Te3 | data_[Ho32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.6769]
_cell_length_b [12.2346]
_cell_length_c [26.1981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ho2Te3]
_chemical_formula_sum '[Ho32 Te48]'
_cell_volume [2781.1467]
_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
[
Ho Ho0 16 0.0000 0.0000 0.0827 1
Ho Ho1 16 0.0000 0.0000 0.2501 1
Te Te2 32 0.0006 0.2505 0.0829 1
Te Te3 16 0.0026 0.2500 0.7500 1
] | 0.531 | 0.2133 |
MP | FeSe2 | data_[Fe4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.7885]
_cell_length_b [5.7885]
_cell_length_c [5.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeSe2]
_chemical_formula_sum '[Fe4 Se8]'
_cell_volume [193.9587]
_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 0.0000 0.0000 0.0000 1
Se Se1 8 0.1251 0.6251 0.8749 1
] | 0.016 | 0.0153 |
MP | DyAgS2 | data_[Dy8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.6447]
_cell_length_b [7.6364]
_cell_length_c [12.7143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [DyAgS2]
_chemical_formula_sum '[Dy8 Ag8 S16]'
_cell_volume [742.2303]
_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 2 0.0018 0.2565 0.2463 1
Dy Dy1 2 0.2473 0.5026 0.5032 1
Dy Dy2 2 0.2535 0.0042 0.0034 1
Dy Dy3 2 0.4980 0.2486 0.7471 1
Ag Ag4 2 0.0024 0.2527 0.6968 1
Ag Ag5 2 0.2458 0.5030 0.0312 1
Ag Ag6 2 0.2548 0.0020 0.5281 1
Ag Ag7 2 0.4987 0.2518 0.2100 1
S S8 2 0.0193 0.2729 0.0290 1
S S9 2 0.0241 0.7768 0.5360 1
S S10 2 0.2278 0.4821 0.7208 1
S S11 2 0.2280 0.5258 0.2868 1
S S12 2 0.2718 0.9794 0.7869 1
S S13 2 0.2719 0.0228 0.2215 1
S S14 2 0.4763 0.7297 0.0362 1
S S15 2 0.4799 0.2322 0.5287 1
] | 1.663 | 0.4152 |
MP | BSF7 | data_[B4S4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7638]
_cell_length_b [5.8152]
_cell_length_c [9.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BSF7]
_chemical_formula_sum '[B4 S4 F28]'
_cell_volume [516.0800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0198 0.2500 0.6601 1
S S1 4 0.2107 0.7500 0.6155 1
F F2 8 0.0648 0.0505 0.7382 1
F F3 8 0.1981 0.0510 0.0558 1
F F4 4 0.0748 0.2500 0.5183 1
F F5 4 0.1259 0.7500 0.3480 1
F F6 4 0.2298 0.2500 0.2735 1
] | 4.997 | 0.673 |
MP | K4Mo3H4O17 | data_[K8Mo6H8O34]
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
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 [8.6101]
_cell_length_b [8.6590]
_cell_length_c [12.4773]
_cell_angle_alpha [103.2202]
_cell_angle_beta [104.4140]
_cell_angle_gamma [103.7899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Mo3H4O17]
_chemical_formula_sum '[K8 Mo6 H8 O34]'
_cell_volume [832.9589]
_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 0.0735 0.2350 0.4787 1
K K1 2 0.1579 0.0253 0.9162 1
K K2 2 0.2346 0.5573 0.9612 1
K K3 2 0.4340 0.6962 0.5757 1
Mo Mo4 2 0.2006 0.8580 0.2614 1
Mo Mo5 2 0.2287 0.4155 0.2257 1
Mo Mo6 2 0.4134 0.1895 0.7279 1
H H7 2 0.0398 0.5248 0.6460 1
H H8 2 0.2027 0.6736 0.7059 1
H H9 2 0.4116 0.8446 0.9144 1
H H10 2 0.4980 0.2330 0.1661 1
O O11 2 0.0053 0.3300 0.1658 1
O O12 2 0.0203 0.7449 0.1076 1
O O13 2 0.0645 0.7113 0.3293 1
O O14 2 0.1267 0.6007 0.6279 1
O O15 2 0.1488 0.0406 0.2987 1
O O16 2 0.1747 0.8431 0.0932 1
O O17 2 0.2125 0.0443 0.6756 1
O O18 2 0.2356 0.8059 0.4115 1
O O19 2 0.2883 0.4270 0.3751 1
O O20 2 0.2972 0.6266 0.2070 1
O O21 2 0.3210 0.2808 0.1486 1
O O22 2 0.3743 0.3692 0.6610 1
O O23 2 0.3920 0.7896 0.8330 1
O O24 2 0.4039 0.3291 0.8749 1
O O25 2 0.4160 0.2428 0.5814 1
O O26 2 0.4464 0.9532 0.3008 1
O O27 2 0.4695 0.1922 0.8973 1
] | 2.442 | 0.5002 |
MP | ZnB4O7 | data_[Zn8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2971]
_cell_length_b [8.8179]
_cell_length_c [13.8906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnB4O7]
_chemical_formula_sum '[Zn8 B32 O56]'
_cell_volume [1016.2800]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1091 0.1264 0.1198 1
B B1 8 0.0266 0.1432 0.7701 1
B B2 8 0.0311 0.5903 0.1695 1
B B3 8 0.0896 0.6972 0.5637 1
B B4 8 0.1596 0.1446 0.4622 1
O O5 8 0.0173 0.2029 0.2483 1
O O6 8 0.0321 0.5894 0.6421 1
O O7 8 0.0575 0.2395 0.9968 1
O O8 8 0.0960 0.0482 0.7061 1
O O9 8 0.1153 0.0622 0.3846 1
O O10 8 0.1541 0.6677 0.1104 1
O O11 8 0.1959 0.6134 0.5045 1
] | 4.848 | 0.6654 |
MP | TiSiPt | data_[Ti4Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8995]
_cell_length_b [5.8995]
_cell_length_c [5.8995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiSiPt]
_chemical_formula_sum '[Ti4 Si4 Pt4]'
_cell_volume [205.3291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2500 0.2500 0.2500 1
] | 0.901 | 0.2963 |
MP | Cs2Te(H3O5)2 | data_[Cs8Te4H24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6416]
_cell_length_b [7.3632]
_cell_length_c [12.1946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Te(H3O5)2]
_chemical_formula_sum '[Cs8 Te4 H24 O40]'
_cell_volume [1055.6243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1318 0.5374 0.8900 1
Cs Cs1 4 0.3641 0.0097 0.1416 1
Te Te2 2 0.0000 0.0000 0.0000 1
Te Te3 2 0.5000 0.0000 0.5000 1
H H4 4 0.0991 0.7323 0.1289 1
H H5 4 0.1238 0.0179 0.8733 1
H H6 4 0.1283 0.2192 0.1599 1
H H7 4 0.3627 0.2497 0.8852 1
H H8 4 0.3684 0.5395 0.1140 1
H H9 4 0.4068 0.7146 0.3830 1
O O10 4 0.0203 0.7433 0.5678 1
O O11 4 0.1182 0.5610 0.4381 1
O O12 4 0.1211 0.0846 0.1431 1
O O13 4 0.1589 0.0874 0.7503 1
O O14 4 0.2232 0.6668 0.2265 1
O O15 4 0.2807 0.0667 0.6677 1
O O16 4 0.3340 0.0171 0.8500 1
O O17 4 0.3595 0.1150 0.3958 1
O O18 4 0.4128 0.6234 0.0808 1
O O19 4 0.4717 0.7032 0.8892 1
] | 1.59 | 0.4058 |
MP | EuDyTi2O7 | data_[Eu4Dy4Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2240]
_cell_length_b [7.2670]
_cell_length_c [10.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuDyTi2O7]
_chemical_formula_sum '[Eu4 Dy4 Ti8 O28]'
_cell_volume [538.5795]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2500 0.2500 0.7500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Ti Ti3 4 0.2500 0.2500 0.2500 1
O O4 16 0.2042 0.4510 0.3764 1
O O5 4 0.0000 0.2500 0.1712 1
O O6 4 0.0000 0.2500 0.5762 1
O O7 4 0.0000 0.2500 0.8808 1
] | 0.001 | 0.0017 |
MP | Li4Ti3O8 | data_[Li12Ti9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9071]
_cell_length_b [5.9071]
_cell_length_c [14.3976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Ti3O8]
_chemical_formula_sum '[Li12 Ti9 O24]'
_cell_volume [435.0860]
_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
[
Li Li0 9 0.0000 0.5000 0.0000 1
Li Li1 3 0.0000 0.0000 0.0000 1
Ti Ti2 9 0.0000 0.5000 0.5000 1
O O3 18 0.0272 0.5136 0.7589 1
O O4 6 0.0000 0.0000 0.2459 1
] | 1.74 | 0.4248 |
MP | Na2U2Si(O4F)2 | data_[Na8U8Si4O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.0285]
_cell_length_b [7.0285]
_cell_length_c [18.5771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Na2U2Si(O4F)2]
_chemical_formula_sum '[Na8 U8 Si4 O32 F8]'
_cell_volume [917.6984]
_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 0.0000 0.2500 0.1250 1
U U1 8 0.0000 0.0000 0.3263 1
Si Si2 4 0.0000 0.0000 0.5000 1
O O3 16 0.0000 0.1769 0.5575 1
O O4 16 0.0000 0.2378 0.9227 1
F F5 8 0.0000 0.0000 0.2073 1
] | 2.07 | 0.4628 |
MP | AsS(IF3)2 | data_[As8S8I16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6033]
_cell_length_b [13.3348]
_cell_length_c [14.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsS(IF3)2]
_chemical_formula_sum '[As8 S8 I16 F48]'
_cell_volume [1808.7536]
_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
[
As As0 4 0.0000 0.1776 0.2500 1
As As1 4 0.0000 0.5000 0.0000 1
S S2 8 0.0970 0.3072 0.7538 1
I I3 8 0.1200 0.1391 0.9190 1
I I4 8 0.1522 0.1622 0.6126 1
F F5 8 0.0699 0.4707 0.3915 1
F F6 8 0.0932 0.3834 0.0039 1
F F7 8 0.0993 0.1796 0.3617 1
F F8 8 0.1106 0.0839 0.2083 1
F F9 8 0.1128 0.2719 0.2103 1
F F10 8 0.1454 0.4414 0.5623 1
] | 1.171 | 0.3444 |
MP | FeO3 | data_[Fe4O12]
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 [15.4695]
_cell_length_b [2.8570]
_cell_length_c [5.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeO3]
_chemical_formula_sum '[Fe4 O12]'
_cell_volume [245.8773]
_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 0.1875 0.0000 0.2817 1
O O1 4 0.0183 0.0000 0.1106 1
O O2 4 0.1748 0.5000 0.4850 1
O O3 4 0.1787 0.5000 0.0767 1
] | 0.305 | 0.1464 |
MP | RbIn3F10 | data_[Rb2In6F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.4197]
_cell_length_b [7.9167]
_cell_length_c [6.9351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [RbIn3F10]
_chemical_formula_sum '[Rb2 In6 F20]'
_cell_volume [462.2724]
_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 0.2500 0.5000 0.0079 1
In In1 4 0.0000 0.2689 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0195 0.2034 0.1944 1
F F4 4 0.0050 0.5000 0.6796 1
F F5 4 0.2500 0.2781 0.5127 1
F F6 2 0.0000 0.0000 0.5000 1
F F7 2 0.2500 0.0000 0.9626 1
] | 3.458 | 0.5823 |
MP | NbFeO4 | data_[Nb4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.7138]
_cell_length_b [5.6934]
_cell_length_c [10.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbFeO4]
_chemical_formula_sum '[Nb4 Fe4 O16]'
_cell_volume [272.6844]
_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 2 0.0051 0.8313 0.7552 1
Nb Nb1 1 0.0000 0.1888 0.0000 1
Nb Nb2 1 0.5000 0.6591 0.5000 1
Fe Fe3 2 0.4977 0.3256 0.7454 1
Fe Fe4 1 0.0000 0.1732 0.5000 1
Fe Fe5 1 0.5000 0.6593 0.0000 1
O O6 2 0.2172 0.1105 0.6677 1
O O7 2 0.2264 0.1158 0.1617 1
O O8 2 0.2272 0.8857 0.9153 1
O O9 2 0.2333 0.8794 0.4143 1
O O10 2 0.2666 0.6156 0.6659 1
O O11 2 0.2704 0.3848 0.9156 1
O O12 2 0.2708 0.6219 0.1662 1
O O13 2 0.2782 0.3890 0.4165 1
] | 1.948 | 0.4493 |
MP | CaGd2O4 | data_[Ca4Gd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.0599]
_cell_length_b [3.4303]
_cell_length_c [11.9391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaGd2O4]
_chemical_formula_sum '[Ca4 Gd8 O16]'
_cell_volume [411.9994]
_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 0.2498 0.7500 0.1484 1
Gd Gd1 4 0.0791 0.7500 0.3862 1
Gd Gd2 4 0.0792 0.7500 0.8879 1
O O3 4 0.0228 0.2500 0.7812 1
O O4 4 0.0793 0.7500 0.5798 1
O O5 4 0.1336 0.2500 0.0237 1
O O6 4 0.2107 0.2500 0.3084 1
] | 2.996 | 0.5479 |
MP | P2O5 | data_[P30O75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6024]
_cell_length_b [12.0861]
_cell_length_c [12.4170]
_cell_angle_alpha [94.7585]
_cell_angle_beta [90.6904]
_cell_angle_gamma [91.2157]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [P2O5]
_chemical_formula_sum '[P30 O75]'
_cell_volume [1734.6535]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1 0.0022 0.3458 0.2110 1
P P1 1 0.0582 0.4166 0.5540 1
P P2 1 0.0775 0.7851 0.7645 1
P P3 1 0.1033 0.1471 0.8067 1
P P4 1 0.1065 0.2601 0.0209 1
P P5 1 0.1208 0.5536 0.1478 1
P P6 1 0.1403 0.5549 0.7603 1
P P7 1 0.2256 0.7783 0.5898 1
P P8 1 0.2868 0.3692 0.4610 1
P P9 1 0.3540 0.6456 0.1269 1
P P10 1 0.3616 0.0623 0.6110 1
P P11 1 0.3631 0.1919 0.0501 1
P P12 1 0.3684 0.0483 0.2414 1
P P13 1 0.4372 0.7547 0.9418 1
P P14 1 0.4734 0.5269 0.5359 1
P P15 1 0.4862 0.6807 0.3445 1
P P16 1 0.5187 0.8774 0.4962 1
P P17 1 0.5756 0.0727 0.3609 1
P P18 1 0.5793 0.5751 0.0099 1
P P19 1 0.6410 0.1215 0.8599 1
P P20 1 0.6581 0.3554 0.1060 1
P P21 1 0.7290 0.2642 0.6907 1
P P22 1 0.7397 0.4972 0.8245 1
P P23 1 0.8008 0.4353 0.3318 1
P P24 1 0.8039 0.7204 0.0730 1
P P25 1 0.8219 0.8242 0.3176 1
P P26 1 0.8228 0.9693 0.1328 1
P P27 1 0.8576 0.8473 0.6227 1
P P28 1 0.9576 0.5624 0.9478 1
P P29 1 0.9801 0.1526 0.5266 1
O O30 1 0.0130 0.5293 0.0547 1
O O31 1 0.0279 0.0669 0.7432 1
O O32 1 0.0318 0.2724 0.2937 1
O O33 1 0.0413 0.2886 0.5513 1
O O34 1 0.0416 0.1930 0.9145 1
O O35 1 0.0599 0.5600 0.8721 1
O O36 1 0.0779 0.6556 0.7082 1
O O37 1 0.0825 0.7957 0.8826 1
O O38 1 0.0847 0.8662 0.1622 1
O O39 1 0.1018 0.6603 0.2076 1
O O40 1 0.1048 0.4427 0.2040 1
O O41 1 0.1064 0.4473 0.6859 1
O O42 1 0.1336 0.8867 0.0792 1
O O43 1 0.1374 0.7906 0.5066 1
O O44 1 0.1661 0.4318 0.4766 1
O O45 1 0.1662 0.1772 0.0895 1
O O46 1 0.1685 0.3589 0.9869 1
O O47 1 0.1919 0.8316 0.7083 1
O O48 1 0.2186 0.1903 0.7842 1
O O49 1 0.2530 0.5485 0.1020 1
O O50 1 0.2602 0.5696 0.7949 1
O O51 1 0.2788 0.2522 0.5015 1
O O52 1 0.3004 0.9536 0.1871 1
O O53 1 0.3112 0.0892 0.3457 1
O O54 1 0.3328 0.3708 0.3452 1
O O55 1 0.3333 0.1016 0.9631 1
O O56 1 0.3337 0.7248 0.0379 1
O O57 1 0.3375 0.7261 0.5899 1
O O58 1 0.3512 0.6818 0.2489 1
O O59 1 0.3593 0.4531 0.5435 1
O O60 1 0.3740 0.7728 0.8407 1
O O61 1 0.3964 0.1507 0.1664 1
O O62 1 0.4123 0.9422 0.5538 1
O O63 1 0.4411 0.5984 0.4325 1
O O64 1 0.4494 0.1412 0.6539 1
O O65 1 0.4510 0.8045 0.3985 1
O O66 1 0.4798 0.6032 0.1114 1
O O67 1 0.4913 0.5949 0.6429 1
O O68 1 0.4978 0.0099 0.2637 1
O O69 1 0.4985 0.6261 0.9242 1
O O70 1 0.5159 0.1679 0.4142 1
O O71 1 0.5233 0.8316 0.9977 1
O O72 1 0.5401 0.1894 0.8830 1
O O73 1 0.5816 0.4626 0.5173 1
O O74 1 0.5870 0.9720 0.4414 1
O O75 1 0.5902 0.8113 0.5621 1
O O76 1 0.5984 0.4688 0.0903 1
O O77 1 0.6245 0.2525 0.6229 1
O O78 1 0.6478 0.4984 0.9161 1
O O79 1 0.6493 0.3284 0.2196 1
O O80 1 0.6775 0.0135 0.8909 1
O O81 1 0.6798 0.6650 0.0440 1
O O82 1 0.6948 0.0945 0.3192 1
O O83 1 0.6968 0.8038 0.3128 1
O O84 1 0.7072 0.0225 0.1469 1
O O85 1 0.7139 0.2973 0.0135 1
O O86 1 0.7202 0.3776 0.7747 1
O O87 1 0.7323 0.1724 0.7811 1
O O88 1 0.7352 0.5358 0.3210 1
O O89 1 0.7516 0.5927 0.7604 1
O O90 1 0.7935 0.8435 0.0549 1
O O91 1 0.8195 0.3559 0.4121 1
O O92 1 0.8469 0.2655 0.6423 1
O O93 1 0.8504 0.6884 0.1776 1
O O94 1 0.8595 0.9645 0.5986 1
O O95 1 0.8639 0.4780 0.8990 1
O O96 1 0.8668 0.9185 0.2438 1
O O97 1 0.8879 0.4191 0.2263 1
O O98 1 0.8902 0.6744 0.9722 1
O O99 1 0.9097 0.8011 0.3981 1
O O100 1 0.9158 0.1302 0.4249 1
O O101 1 0.9198 0.0229 0.0808 1
O O102 1 0.9707 0.4977 0.5343 1
O O103 1 0.9740 0.8339 0.7078 1
O O104 1 0.9874 0.2977 0.0878 1
] | 0.001 | 0.0017 |
MP | KLiSnO2 | data_[K4Li4Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8183]
_cell_length_b [3.3886]
_cell_length_c [10.0026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KLiSnO2]
_chemical_formula_sum '[K4 Li4 Sn4 O8]'
_cell_volume [374.3899]
_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 0.0045 0.5000 0.6964 1
Li Li1 4 0.2433 0.0000 0.5762 1
Sn Sn2 4 0.1981 0.0000 0.1618 1
O O3 4 0.1667 0.0000 0.3394 1
O O4 4 0.1780 0.0000 0.7069 1
] | 2.04 | 0.4595 |
MP | MnZnCdTe3 | data_[Mn2Zn2Cd2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.5082]
_cell_length_b [4.5198]
_cell_length_c [19.1457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MnZnCdTe3]
_chemical_formula_sum '[Mn2 Zn2 Cd2 Te6]'
_cell_volume [390.1172]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.3296 1
Zn Zn1 2 0.0000 0.0000 0.6692 1
Cd Cd2 2 0.0000 0.0000 0.0013 1
Te Te3 2 0.0000 0.5000 0.0917 1
Te Te4 2 0.0000 0.5000 0.4103 1
Te Te5 2 0.0000 0.5000 0.7479 1
] | 0.406 | 0.1784 |
MP | Nd3RuO7 | data_[Nd12Ru4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5039]
_cell_length_b [7.6030]
_cell_length_c [10.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd3RuO7]
_chemical_formula_sum '[Nd12 Ru4 O28]'
_cell_volume [625.8066]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Nd Nd1 4 0.1913 0.7500 0.2756 1
Nd Nd2 4 0.1964 0.7500 0.7183 1
Ru Ru3 4 0.0000 0.0000 0.5000 1
O O4 8 0.1682 0.0416 0.3651 1
O O5 8 0.2002 0.0363 0.6173 1
O O6 4 0.0193 0.2500 0.1322 1
O O7 4 0.0335 0.2500 0.8688 1
O O8 4 0.0814 0.7500 0.4943 1
] | 0.135 | 0.0808 |
MP | HoInO3 | data_[Ho4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8600]
_cell_length_b [8.1881]
_cell_length_c [5.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoInO3]
_chemical_formula_sum '[Ho4 In4 O12]'
_cell_volume [265.1425]
_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
[
Ho Ho0 4 0.0647 0.2500 0.9799 1
In In1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1852 0.5749 0.1813 1
O O3 4 0.0734 0.7500 0.6473 1
] | 2.904 | 0.5405 |
MP | Sm3Ga2 | data_[Sm48Ga32]
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 [I4/mcm]
_cell_length_a [11.8689]
_cell_length_b [11.8689]
_cell_length_c [15.2774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sm3Ga2]
_chemical_formula_sum '[Sm48 Ga32]'
_cell_volume [2152.1520]
_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
[
Sm Sm0 32 0.0674 0.2026 0.1360 1
Sm Sm1 8 0.0000 0.5000 0.1483 1
Sm Sm2 8 0.1683 0.3317 0.5000 1
Ga Ga3 16 0.1782 0.3218 0.2987 1
Ga Ga4 8 0.1158 0.3842 0.0000 1
Ga Ga5 4 0.0000 0.0000 0.0000 1
Ga Ga6 4 0.0000 0.0000 0.2500 1
] | 0.016 | 0.0153 |
MP | Li5Cr17(SiO16)2 | data_[Li10Cr34Si4O64]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.9047]
_cell_length_b [11.6905]
_cell_length_c [8.4451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5Cr17(SiO16)2]
_chemical_formula_sum '[Li10 Cr34 Si4 O64]'
_cell_volume [1175.2996]
_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 0.4995 0.2464 0.2478 1
Li Li1 2 0.2464 0.5000 0.7558 1
Li Li2 2 0.2543 0.0000 0.7547 1
Li Li3 2 0.4979 0.0000 0.9964 1
Cr Cr4 4 0.0005 0.3773 0.6254 1
Cr Cr5 4 0.1266 0.2540 0.8803 1
Cr Cr6 4 0.2489 0.2530 0.4996 1
Cr Cr7 4 0.2528 0.1298 0.1249 1
Cr Cr8 4 0.3734 0.2513 0.8810 1
Cr Cr9 4 0.4998 0.3772 0.6220 1
Cr Cr10 2 0.0011 0.0000 0.0025 1
Cr Cr11 2 0.1219 0.5000 0.3688 1
Cr Cr12 2 0.1223 0.0000 0.3782 1
Cr Cr13 2 0.3767 0.5000 0.3698 1
Cr Cr14 2 0.3778 0.0000 0.3763 1
Si Si15 4 0.2463 0.3764 0.1168 1
O O16 4 0.0006 0.3858 0.3867 1
O O17 4 0.0026 0.1308 0.8676 1
O O18 4 0.1203 0.2480 0.6396 1
O O19 4 0.1427 0.2663 0.1177 1
O O20 4 0.2486 0.1194 0.3670 1
O O21 4 0.2493 0.3707 0.9058 1
O O22 4 0.2508 0.1399 0.8922 1
O O23 4 0.2510 0.3815 0.3365 1
O O24 4 0.3566 0.2677 0.1184 1
O O25 4 0.3798 0.2515 0.6391 1
O O26 4 0.4982 0.1387 0.8618 1
O O27 4 0.4995 0.3856 0.3855 1
O O28 2 0.1133 0.0000 0.6120 1
O O29 2 0.1167 0.5000 0.6064 1
O O30 2 0.1358 0.0000 0.1319 1
O O31 2 0.1508 0.5000 0.1274 1
O O32 2 0.3515 0.5000 0.1255 1
O O33 2 0.3607 0.0000 0.1403 1
O O34 2 0.3837 0.5000 0.6065 1
O O35 2 0.3874 0.0000 0.6127 1
] | 1.093 | 0.3313 |
MP | CsTeAu | data_[Cs2Te2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3503]
_cell_length_b [5.5354]
_cell_length_c [7.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsTeAu]
_chemical_formula_sum '[Cs2 Te2 Au2]'
_cell_volume [257.5849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.5000 0.7110 1
Te Te1 2 0.2500 0.0000 0.2882 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 1.298 | 0.3644 |
MP | LiVSiO4 | data_[Li8V8Si8O32]
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
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 [5.6056]
_cell_length_b [10.6676]
_cell_length_c [10.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li8 V8 Si8 O32]'
_cell_volume [623.5784]
_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 0.1074 0.6584 0.3258 1
Li Li1 4 0.3732 0.1194 0.0883 1
V V2 4 0.1553 0.1277 0.5166 1
V V3 4 0.3381 0.5920 0.7698 1
Si Si4 4 0.1175 0.0996 0.8370 1
Si Si5 4 0.3901 0.6452 0.0798 1
O O6 4 0.0479 0.1695 0.6964 1
O O7 4 0.1125 0.0005 0.1547 1
O O8 4 0.1158 0.1961 0.9589 1
O O9 4 0.1460 0.5622 0.0709 1
O O10 4 0.3533 0.7471 0.1912 1
O O11 4 0.3681 0.0201 0.8317 1
O O12 4 0.3714 0.0606 0.3819 1
O O13 4 0.4751 0.6940 0.9354 1
] | 2.027 | 0.4581 |
MP | Li2Mn3VO8 | data_[Li8Mn12V4O32]
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 [P2_12_12_1]
_cell_length_a [8.1750]
_cell_length_b [8.5757]
_cell_length_c [8.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2Mn3VO8]
_chemical_formula_sum '[Li8 Mn12 V4 O32]'
_cell_volume [604.3198]
_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 0.0022 0.0066 0.0025 1
Li Li1 4 0.2452 0.7481 0.7509 1
Mn Mn2 4 0.1223 0.8749 0.3688 1
Mn Mn3 4 0.1246 0.3680 0.8815 1
Mn Mn4 4 0.1266 0.1213 0.6212 1
V V5 4 0.1322 0.6213 0.1259 1
O O6 4 0.1090 0.6063 0.8941 1
O O7 4 0.1104 0.8712 0.5944 1
O O8 4 0.1113 0.3915 0.1318 1
O O9 4 0.1138 0.1036 0.3827 1
O O10 4 0.1341 0.6468 0.3593 1
O O11 4 0.1343 0.8613 0.1395 1
O O12 4 0.1390 0.1360 0.8568 1
O O13 4 0.1479 0.3742 0.6238 1
] | 1.027 | 0.3197 |
MP | Cs2BaCl4 | data_[Cs8Ba4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.8967]
_cell_length_b [9.8967]
_cell_length_c [10.2930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Cs2BaCl4]
_chemical_formula_sum '[Cs8 Ba4 Cl16]'
_cell_volume [1008.1432]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1073 0.2500 0.6250 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Cl Cl2 16 0.0667 0.1886 0.2835 1
] | 4.933 | 0.6698 |
MP | LiTlO2 | data_[Li4Tl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6359]
_cell_length_b [4.6359]
_cell_length_c [9.3047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiTlO2]
_chemical_formula_sum '[Li4 Tl4 O8]'
_cell_volume [199.9693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2434 1
] | 0.402 | 0.1772 |
MP | LiSn(PO3)3 | data_[Li2Sn2P6O18]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8628]
_cell_length_b [7.3338]
_cell_length_c [7.5215]
_cell_angle_alpha [83.7142]
_cell_angle_beta [79.2281]
_cell_angle_gamma [82.4772]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSn(PO3)3]
_chemical_formula_sum '[Li2 Sn2 P6 O18]'
_cell_volume [367.2783]
_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 0.4476 0.8265 0.8235 1
Sn Sn1 2 0.0513 0.2337 0.1461 1
P P2 2 0.1524 0.7198 0.2245 1
P P3 2 0.2307 0.1603 0.5582 1
P P4 2 0.4132 0.3856 0.7829 1
O O5 2 0.0090 0.7718 0.4132 1
O O6 2 0.0728 0.5628 0.1566 1
O O7 2 0.1759 0.8879 0.0905 1
O O8 2 0.2691 0.9900 0.6794 1
O O9 2 0.2881 0.1601 0.3540 1
O O10 2 0.3212 0.3328 0.6156 1
O O11 2 0.3520 0.6540 0.3042 1
O O12 2 0.3604 0.5873 0.7983 1
O O13 2 0.3667 0.2516 0.9504 1
] | 4.115 | 0.6247 |
MP | Rb2SnF6 | data_[Rb8Sn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0376]
_cell_length_b [9.0376]
_cell_length_c [9.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SnF6]
_chemical_formula_sum '[Rb8 Sn4 F24]'
_cell_volume [738.1726]
_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 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2217 1
] | 5.383 | 0.6917 |
MP | NaCaTiMnSi2O8F | data_[Na4Ca4Ti4Mn4Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
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 [7.0932]
_cell_length_b [9.8686]
_cell_length_c [10.9135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCaTiMnSi2O8F]
_chemical_formula_sum '[Na4 Ca4 Ti4 Mn4 Si8 O32 F4]'
_cell_volume [727.0105]
_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 0.3369 0.6210 0.9257 1
Ca Ca1 4 0.4747 0.1085 0.1981 1
Ti Ti2 4 0.0216 0.6014 0.2827 1
Mn Mn3 4 0.1358 0.1304 0.5612 1
Si Si4 4 0.2098 0.6650 0.6214 1
Si Si5 4 0.3264 0.1666 0.8784 1
O O6 4 0.0402 0.0265 0.3733 1
O O7 4 0.0950 0.7207 0.4784 1
O O8 4 0.1614 0.5096 0.6542 1
O O9 4 0.1975 0.2458 0.2522 1
O O10 4 0.2048 0.7354 0.2418 1
O O11 4 0.2584 0.0070 0.8684 1
O O12 4 0.3484 0.2372 0.0156 1
O O13 4 0.4524 0.6606 0.6426 1
F F14 4 0.4011 0.5052 0.1125 1
] | 2.415 | 0.4976 |
MP | Cs3MnCl5 | data_[Cs12Mn4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.4286]
_cell_length_b [9.4286]
_cell_length_c [14.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3MnCl5]
_chemical_formula_sum '[Cs12 Mn4 Cl20]'
_cell_volume [1331.9266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1652 0.3348 0.5000 1
Cs Cs1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
Cl Cl3 16 0.1409 0.3591 0.1561 1
Cl Cl4 4 0.0000 0.0000 0.0000 1
] | 2.897 | 0.54 |
MP | Na4Ti7O16 | data_[Na4Ti7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1744]
_cell_length_b [6.0850]
_cell_length_c [9.0261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na4Ti7O16]
_chemical_formula_sum '[Na4 Ti7 O16]'
_cell_volume [338.4722]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2276 0.5000 0.1209 1
Na Na1 2 0.2449 0.0000 0.3732 1
Ti Ti2 4 0.2631 0.2445 0.7559 1
Ti Ti3 1 0.0000 0.5000 0.5000 1
Ti Ti4 1 0.5000 0.0000 0.0000 1
Ti Ti5 1 0.5000 0.5000 0.5000 1
O O6 4 0.2504 0.2930 0.5106 1
O O7 4 0.2824 0.2324 0.9570 1
O O8 2 0.0521 0.5000 0.7246 1
O O9 2 0.0829 0.0000 0.7219 1
O O10 2 0.4808 0.5000 0.7196 1
O O11 2 0.4914 0.0000 0.7760 1
] | 2.432 | 0.4992 |
MP | LiMnV(P2O7)2 | data_[Li4Mn4V4P16O56]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1506]
_cell_length_b [9.9755]
_cell_length_c [13.6636]
_cell_angle_alpha [109.0521]
_cell_angle_beta [91.7090]
_cell_angle_gamma [90.4521]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnV(P2O7)2]
_chemical_formula_sum '[Li4 Mn4 V4 P16 O56]'
_cell_volume [1049.4287]
_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 0.1366 0.1219 0.2068 1
Li Li1 1 0.1366 0.8714 0.4570 1
Li Li2 1 0.1371 0.3723 0.9564 1
Li Li3 1 0.6421 0.8795 0.7918 1
Mn Mn4 1 0.0071 0.9127 0.8083 1
Mn Mn5 1 0.9925 0.6707 0.0617 1
Mn Mn6 1 0.9934 0.4215 0.3136 1
Mn Mn7 1 0.9937 0.1722 0.5630 1
V V8 1 0.4954 0.5826 0.6904 1
V V9 1 0.5049 0.0897 0.1933 1
V V10 1 0.5052 0.8385 0.4412 1
V V11 1 0.5057 0.3404 0.9416 1
P P12 1 0.2177 0.4009 0.5095 1
P P13 1 0.2179 0.6499 0.2586 1
P P14 1 0.2188 0.1498 0.7590 1
P P15 1 0.2194 0.9001 0.0096 1
P P16 1 0.3182 0.8584 0.6580 1
P P17 1 0.3206 0.1071 0.4090 1
P P18 1 0.3212 0.3569 0.1584 1
P P19 1 0.3218 0.6065 0.9081 1
P P20 1 0.7106 0.0983 0.9911 1
P P21 1 0.7114 0.5956 0.4904 1
P P22 1 0.7127 0.8461 0.2389 1
P P23 1 0.7130 0.3469 0.7391 1
P P24 1 0.8224 0.8874 0.5899 1
P P25 1 0.8237 0.1384 0.3409 1
P P26 1 0.8239 0.3883 0.0909 1
P P27 1 0.8248 0.6408 0.8407 1
O O28 1 0.0666 0.6083 0.3068 1
O O29 1 0.0668 0.8587 0.0566 1
O O30 1 0.0670 0.3558 0.5553 1
O O31 1 0.0682 0.1032 0.8059 1
O O32 1 0.1522 0.8130 0.6804 1
O O33 1 0.1553 0.0560 0.4328 1
O O34 1 0.1557 0.3069 0.1829 1
O O35 1 0.1562 0.5571 0.9321 1
O O36 1 0.1732 0.4436 0.4142 1
O O37 1 0.1737 0.6927 0.1636 1
O O38 1 0.1739 0.1924 0.6642 1
O O39 1 0.1792 0.9457 0.9154 1
O O40 1 0.3108 0.2718 0.8418 1
O O41 1 0.3128 0.7708 0.3407 1
O O42 1 0.3140 0.0206 0.0921 1
O O43 1 0.3197 0.5204 0.5864 1
O O44 1 0.3281 0.0999 0.2940 1
O O45 1 0.3287 0.3498 0.0437 1
O O46 1 0.3297 0.8496 0.5431 1
O O47 1 0.3376 0.5994 0.7942 1
O O48 1 0.3466 0.2715 0.4761 1
O O49 1 0.3472 0.5221 0.2264 1
O O50 1 0.3477 0.7720 0.9761 1
O O51 1 0.3511 0.0246 0.7266 1
O O52 1 0.4635 0.7866 0.6944 1
O O53 1 0.4648 0.0303 0.4403 1
O O54 1 0.4652 0.2807 0.1902 1
O O55 1 0.4652 0.5315 0.9421 1
O O56 1 0.5585 0.1517 0.9456 1
O O57 1 0.5591 0.3982 0.6942 1
O O58 1 0.5602 0.9031 0.1960 1
O O59 1 0.5605 0.6531 0.4462 1
O O60 1 0.6516 0.9260 0.5578 1
O O61 1 0.6523 0.1760 0.3084 1
O O62 1 0.6527 0.4250 0.0579 1
O O63 1 0.6550 0.6812 0.8057 1
O O64 1 0.6589 0.5680 0.5902 1
O O65 1 0.6628 0.3161 0.8387 1
O O66 1 0.6638 0.8162 0.3384 1
O O67 1 0.6658 0.0663 0.0898 1
O O68 1 0.7877 0.9743 0.9119 1
O O69 1 0.7969 0.4738 0.4171 1
O O70 1 0.7979 0.7241 0.1656 1
O O71 1 0.7997 0.2243 0.6672 1
O O72 1 0.8226 0.9048 0.7056 1
O O73 1 0.8249 0.6544 0.9552 1
O O74 1 0.8268 0.1558 0.4556 1
O O75 1 0.8273 0.4054 0.2055 1
O O76 1 0.8479 0.4756 0.7754 1
O O77 1 0.8495 0.7230 0.5258 1
O O78 1 0.8502 0.9734 0.2753 1
O O79 1 0.8506 0.2221 0.0249 1
O O80 1 0.9615 0.9638 0.5557 1
O O81 1 0.9616 0.2132 0.3037 1
O O82 1 0.9620 0.4624 0.0534 1
O O83 1 0.9623 0.7204 0.8090 1
] | 1.24 | 0.3554 |
MP | S | data_[S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4839]
_cell_length_b [8.2030]
_cell_length_c [10.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S]
_chemical_formula_sum '[S28]'
_cell_volume [893.2567]
_cell_formula_units_Z [28]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
S S0 4 0.0652 0.0824 0.2381 1
S S1 4 0.0774 0.2135 0.0822 1
S S2 4 0.2193 0.6075 0.7532 1
S S3 4 0.2234 0.1066 0.6331 1
S S4 4 0.3162 0.5755 0.6073 1
S S5 4 0.3742 0.1941 0.5495 1
S S6 4 0.4523 0.1154 0.1607 1
] | 2.496 | 0.5052 |
MP | SiP4H28(C5Cl2)2 | data_[Si1P4H28C10Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0698]
_cell_length_b [9.1889]
_cell_length_c [9.2630]
_cell_angle_alpha [92.6336]
_cell_angle_beta [91.0868]
_cell_angle_gamma [93.7349]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiP4H28(C5Cl2)2]
_chemical_formula_sum '[Si1 P4 H28 C10 Cl4]'
_cell_volume [599.6996]
_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
[
Si Si0 1 0.0000 0.5000 0.5000 1
P P1 2 0.1629 0.7065 0.6282 1
P P2 2 0.3850 0.8215 0.9122 1
H H3 2 0.0693 0.8741 0.9980 1
H H4 2 0.0695 0.1211 0.4233 1
H H5 2 0.0897 0.9459 0.7224 1
H H6 2 0.0990 0.1898 0.2478 1
H H7 2 0.1655 0.7356 0.1018 1
H H8 2 0.1717 0.5991 0.8594 1
H H9 2 0.2514 0.9225 0.1303 1
H H10 2 0.2861 0.8290 0.4225 1
H H11 2 0.3329 0.3156 0.0512 1
H H12 2 0.3786 0.1974 0.8994 1
H H13 2 0.3902 0.5918 0.7686 1
H H14 2 0.4033 0.8970 0.5891 1
H H15 2 0.4626 0.7266 0.5042 1
H H16 2 0.4886 0.6313 0.0743 1
C C17 2 0.0054 0.8499 0.6752 1
C C18 2 0.1993 0.8384 0.0484 1
C C19 2 0.2765 0.6630 0.7980 1
C C20 2 0.3478 0.7987 0.5258 1
C C21 2 0.4443 0.2761 0.9813 1
Cl Cl22 2 0.1414 0.3420 0.6356 1
Cl Cl23 2 0.2305 0.4871 0.3379 1
] | 3.347 | 0.5744 |
MP | BeH24C8S4(ClO2)2 | data_[Be8H192C64S32Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8832]
_cell_length_b [19.5882]
_cell_length_c [21.9468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BeH24C8S4(ClO2)2]
_chemical_formula_sum '[Be8 H192 C64 S32 Cl16 O32]'
_cell_volume [4248.7561]
_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
[
Be Be0 8 0.2364 0.6330 0.1303 1
H H1 8 0.0028 0.6748 0.9694 1
H H2 8 0.0129 0.5853 0.8174 1
H H3 8 0.0327 0.0247 0.5541 1
H H4 8 0.0387 0.1668 0.0005 1
H H5 8 0.0460 0.2063 0.2298 1
H H6 8 0.0470 0.5455 0.4484 1
H H7 8 0.0532 0.6490 0.6616 1
H H8 8 0.0664 0.0309 0.9029 1
H H9 8 0.0689 0.2068 0.7546 1
H H10 8 0.0741 0.0515 0.4403 1
H H11 8 0.0907 0.7322 0.7789 1
H H12 8 0.1002 0.5079 0.5699 1
H H13 8 0.1188 0.1756 0.9270 1
H H14 8 0.1209 0.7469 0.9666 1
H H15 8 0.1279 0.5275 0.9057 1
H H16 8 0.1305 0.6796 0.9097 1
H H17 8 0.1393 0.2428 0.9835 1
H H18 8 0.1405 0.0838 0.6366 1
H H19 8 0.1456 0.0581 0.7164 1
H H20 8 0.1479 0.6183 0.2950 1
H H21 8 0.1803 0.6104 0.3766 1
H H22 8 0.1838 0.6875 0.6150 1
H H23 8 0.2014 0.5374 0.3265 1
H H24 8 0.2097 0.6751 0.6970 1
C C25 8 0.0016 0.0116 0.0851 1
C C26 8 0.0043 0.7486 0.7511 1
C C27 8 0.0398 0.0041 0.4180 1
C C28 8 0.0851 0.0599 0.6744 1
C C29 8 0.1054 0.6923 0.9573 1
C C30 8 0.1262 0.1877 0.9760 1
C C31 8 0.1370 0.6861 0.6605 1
C C32 8 0.1446 0.5847 0.3350 1
S S33 8 0.0265 0.0579 0.1545 1
S S34 8 0.0434 0.5247 0.1518 1
S S35 8 0.0600 0.7330 0.1755 1
S S36 8 0.2239 0.6456 0.0019 1
Cl Cl37 8 0.2207 0.1117 0.8238 1
Cl Cl38 8 0.2457 0.1240 0.5058 1
O O39 8 0.0989 0.1257 0.1370 1
O O40 8 0.1777 0.6813 0.1854 1
O O41 8 0.1819 0.5545 0.1326 1
O O42 8 0.1985 0.6727 0.0675 1
] | 3.67 | 0.5967 |
MP | Cs3H(SeO4)2 | data_[Cs12H4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.4541]
_cell_length_b [6.5114]
_cell_length_c [11.2180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs3H(SeO4)2]
_chemical_formula_sum '[Cs12 H4 Se8 O32]'
_cell_volume [1174.4418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1914 0.2774 0.1526 1
Cs Cs1 4 0.3102 0.2226 0.8478 1
Cs Cs2 4 0.4973 0.2436 0.2507 1
H H3 4 0.0008 0.0319 0.4928 1
Se Se4 4 0.1165 0.2160 0.4648 1
Se Se5 4 0.3861 0.2862 0.5365 1
O O6 4 0.0085 0.1732 0.4464 1
O O7 4 0.1227 0.4352 0.3933 1
O O8 4 0.1522 0.2275 0.6149 1
O O9 4 0.1532 0.0151 0.4019 1
O O10 4 0.3433 0.4815 0.5985 1
O O11 4 0.3461 0.2688 0.3865 1
O O12 4 0.3749 0.0650 0.6060 1
O O13 4 0.4897 0.3411 0.5534 1
] | 3.478 | 0.5837 |
MP | Li9(NiO2)10 | data_[Li9Ni10O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4252]
_cell_length_b [7.5865]
_cell_length_c [7.5885]
_cell_angle_alpha [67.5970]
_cell_angle_beta [88.7722]
_cell_angle_gamma [88.8098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li9(NiO2)10]
_chemical_formula_sum '[Li9 Ni10 O20]'
_cell_volume [341.8748]
_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 0.1047 0.8960 0.3998 1
Li Li1 2 0.2052 0.7902 0.8059 1
Li Li2 2 0.3074 0.6900 0.1909 1
Li Li3 2 0.4013 0.5960 0.6089 1
Li Li4 1 0.0000 0.0000 0.0000 1
Ni Ni5 2 0.1023 0.4007 0.8988 1
Ni Ni6 2 0.2002 0.3005 0.2990 1
Ni Ni7 2 0.2980 0.1974 0.6998 1
Ni Ni8 2 0.4016 0.1001 0.1004 1
Ni Ni9 1 0.0000 0.5000 0.5000 1
Ni Ni10 1 0.5000 0.0000 0.5000 1
O O11 2 0.0185 0.2518 0.7557 1
O O12 2 0.0838 0.6448 0.6443 1
O O13 2 0.1236 0.1532 0.1577 1
O O14 2 0.1743 0.5444 0.0479 1
O O15 2 0.2216 0.0512 0.5544 1
O O16 2 0.2790 0.4449 0.4417 1
O O17 2 0.3207 0.9518 0.9551 1
O O18 2 0.3791 0.3393 0.8427 1
O O19 2 0.4212 0.8539 0.3594 1
O O20 2 0.4862 0.2203 0.2721 1
] | 0.361 | 0.1647 |
MP | Li4Fe3CoO8 | data_[Li12Fe9Co3O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8861]
_cell_length_b [5.8861]
_cell_length_c [14.6332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Fe3CoO8]
_chemical_formula_sum '[Li12 Fe9 Co3 O24]'
_cell_volume [439.0610]
_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
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
Co Co3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0095 0.5047 0.7419 1
O O5 6 0.0000 0.0000 0.2565 1
] | 1.661 | 0.415 |
MP | Li2FeBO4 | data_[Li4Fe2B2O8]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.8188]
_cell_length_b [5.1186]
_cell_length_c [7.8339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2FeBO4]
_chemical_formula_sum '[Li4 Fe2 B2 O8]'
_cell_volume [152.8520]
_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 0.2573 0.3475 0.7515 1
Li Li1 2 0.5069 0.1864 0.5043 1
Fe Fe2 2 0.9988 0.1776 0.9983 1
B B3 2 0.7471 0.3207 0.2517 1
O O4 2 0.0459 0.1804 0.4510 1
O O5 2 0.4307 0.3066 0.2448 1
O O6 2 0.6586 0.1929 0.0504 1
O O7 2 0.8479 0.3995 0.7598 1
] | 2.703 | 0.5237 |
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