Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | RbMnH2OF4 | data_[Rb8Mn8H16O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9840]
_cell_length_b [6.6825]
_cell_length_c [10.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbMnH2OF4]
_chemical_formula_sum '[Rb8 Mn8 H16 O8 F32]'
_cell_volume [984.9224]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0792 0.2561 0.4403 1
Mn Mn1 4 0.0000 0.2430 0.7500 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
H H3 8 0.1800 0.0841 0.1983 1
H H4 8 0.2050 0.3891 0.7522 1
O O5 8 0.2353 0.1740 0.1947 1
F F6 8 0.0690 0.0406 0.6855 1
F F7 8 0.0725 0.4434 0.6908 1
F F8 8 0.1056 0.2502 0.9353 1
F F9 8 0.2486 0.4795 0.5360 1
] | 0.231 | 0.008 | 0.1201 | 0.0128 |
MP | Na6Al4Fe(Si4O13)2 | data_[Na12Al8Fe2Si16O52]
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
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1809]
_cell_length_b [8.1035]
_cell_length_c [10.5901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na6Al4Fe(Si4O13)2]
_chemical_formula_sum '[Na12 Al8 Fe2 Si16 O52]'
_cell_volume [1189.9902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0330 0.5000 0.8367 1
Na Na1 4 0.1518 0.0000 0.8852 1
Na Na2 4 0.2304 0.5000 0.4386 1
Al Al3 8 0.0584 0.1972 0.3428 1
Fe Fe4 2 0.0000 0.0000 0.0000 1
Si Si5 8 0.1453 0.3073 0.6541 1
Si Si6 8 0.1529 0.3067 0.1335 1
O O7 8 0.0467 0.3075 0.6775 1
O O8 8 0.0999 0.1781 0.0120 1
O O9 8 0.1137 0.3180 0.2560 1
O O10 8 0.1417 0.2060 0.5191 1
O O11 8 0.2280 0.2205 0.7924 1
O O12 4 0.0318 0.0000 0.2749 1
O O13 4 0.1427 0.5000 0.0672 1
O O14 4 0.1780 0.5000 0.6399 1
] | 2.916 | 0.01 | 0.5415 | 0.0152 |
MP | RbHgSbSe3 | data_[Rb4Hg4Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0673]
_cell_length_b [11.5259]
_cell_length_c [9.1086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHgSbSe3]
_chemical_formula_sum '[Rb4 Hg4 Sb4 Se12]'
_cell_volume [813.3862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0196 0.2463 0.8804 1
Hg Hg1 4 0.4110 0.7493 0.9780 1
Sb Sb2 4 0.4438 0.5002 0.7353 1
Se Se3 4 0.2354 0.5512 0.9042 1
Se Se4 4 0.2378 0.5518 0.4636 1
Se Se5 4 0.3729 0.2257 0.2186 1
] | 1.074 | 0.0 | 0.328 | 0.0 |
MP | CsTeF5 | data_[Cs4Te4F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4769]
_cell_length_b [6.7479]
_cell_length_c [8.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsTeF5]
_chemical_formula_sum '[Cs4 Te4 F20]'
_cell_volume [603.0692]
_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 0.1668 0.2500 0.6354 1
Te Te1 4 0.0713 0.2500 0.1383 1
F F2 8 0.0669 0.0405 0.3059 1
F F3 8 0.1361 0.0441 0.9849 1
F F4 4 0.2488 0.2500 0.1951 1
] | 4.634 | 0.0 | 0.6541 | 0.0 |
MP | VOF2 | data_[V12O12F24]
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 [23.2145]
_cell_length_b [5.2110]
_cell_length_c [5.3972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VOF2]
_chemical_formula_sum '[V12 O12 F24]'
_cell_volume [639.7835]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0815 0.8959 0.1167 1
V V1 4 0.0851 0.3875 0.6133 1
V V2 4 0.2491 0.3954 0.7327 1
O O3 4 0.0720 0.7087 0.3551 1
O O4 4 0.0961 0.1398 0.8122 1
O O5 4 0.2390 0.1479 0.5265 1
F F6 4 0.0633 0.6404 0.8465 1
F F7 4 0.1014 0.2152 0.3102 1
F F8 4 0.1662 0.8289 0.1457 1
F F9 4 0.1668 0.5126 0.6773 1
F F10 4 0.2355 0.2032 0.0305 1
F F11 2 0.0000 0.0208 0.0000 1
F F12 2 0.0000 0.3301 0.5000 1
] | 1.608 | 0.006 | 0.4081 | 0.0101 |
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 | 0.013 | 0.0799 | 0.0188 |
MP | Ca3Si3(BiO6)2 | data_[Ca24Si24Bi16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8402]
_cell_length_b [12.8402]
_cell_length_c [12.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Si3(BiO6)2]
_chemical_formula_sum '[Ca24 Si24 Bi16 O96]'
_cell_volume [2116.9861]
_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
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Bi Bi2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0420 0.9419 0.8314 1
] | 3.298 | 0.065 | 0.5708 | 0.0667 |
MP | Sr2YTaO6 | data_[Sr4Y2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8532]
_cell_length_b [5.9445]
_cell_length_c [10.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2YTaO6]
_chemical_formula_sum '[Sr4 Y2 Ta2 O12]'
_cell_volume [289.5900]
_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 4 0.2581 0.0372 0.7494 1
Y Y1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1836 0.0253 0.2657 1
O O4 4 0.2674 0.6966 0.0414 1
O O5 4 0.3520 0.2257 0.0459 1
] | 3.849 | 0.0 | 0.6083 | 0.0 |
MP | CsSr2Nb3O10 | data_[Cs1Sr2Nb3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9992]
_cell_length_b [3.9992]
_cell_length_c [15.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsSr2Nb3O10]
_chemical_formula_sum '[Cs1 Sr2 Nb3 O10]'
_cell_volume [250.6325]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Sr Sr1 2 0.5000 0.5000 0.1450 1
Nb Nb2 2 0.0000 0.0000 0.2819 1
Nb Nb3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2560 1
O O5 2 0.0000 0.0000 0.1267 1
O O6 2 0.0000 0.0000 0.3964 1
O O7 2 0.0000 0.5000 0.0000 1
] | 1.442 | 0.001 | 0.3856 | 0.0024 |
MP | Li5Ti2Co5O12 | data_[Li10Ti4Co10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0603]
_cell_length_b [8.9560]
_cell_length_c [9.8925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Ti2Co5O12]
_chemical_formula_sum '[Li10 Ti4 Co10 O24]'
_cell_volume [439.9453]
_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 0.2480 0.4214 0.7558 1
Li Li1 4 0.2497 0.0674 0.7508 1
Li Li2 2 0.0000 0.0829 0.0000 1
Ti Ti3 2 0.0000 0.2430 0.5000 1
Ti Ti4 2 0.0000 0.7474 0.0000 1
Co Co5 4 0.2470 0.2458 0.2444 1
Co Co6 2 0.0000 0.4178 0.0000 1
Co Co7 2 0.0000 0.5797 0.5000 1
Co Co8 2 0.0000 0.9134 0.5000 1
O O9 4 0.1032 0.5841 0.8882 1
O O10 4 0.1114 0.0915 0.3738 1
O O11 4 0.1194 0.4033 0.3842 1
O O12 4 0.1296 0.2648 0.8890 1
O O13 4 0.1371 0.7432 0.3794 1
O O14 4 0.1400 0.9046 0.8840 1
] | 0.629 | 0.099 | 0.2378 | 0.0922 |
MP | Si3N4 | data_[Si18N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.5261]
_cell_length_b [12.5261]
_cell_length_c [8.0914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si18 N24]'
_cell_volume [1099.4778]
_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
[
Si Si0 12 0.0105 0.2384 0.0979 1
Si Si1 6 0.0406 0.1635 0.7500 1
N N2 12 0.0986 0.2469 0.5701 1
N N3 6 0.0185 0.3343 0.2500 1
N N4 6 0.0406 0.1445 0.2500 1
] | 2.527 | 0.635 | 0.508 | 0.345 |
MP | Na4Mn5O12 | data_[Na16Mn20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6656]
_cell_length_b [8.5962]
_cell_length_c [13.6344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Mn5O12]
_chemical_formula_sum '[Na16 Mn20 O48]'
_cell_volume [979.5070]
_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 0.1677 0.3628 0.5774 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.1118 0.7500 1
Mn Mn3 8 0.0929 0.2632 0.1689 1
Mn Mn4 8 0.1594 0.4842 0.8319 1
Mn Mn5 4 0.2500 0.2500 0.0000 1
O O6 8 0.0430 0.2562 0.0275 1
O O7 8 0.0741 0.4955 0.1816 1
O O8 8 0.1269 0.0449 0.1784 1
O O9 8 0.1348 0.2854 0.3222 1
O O10 8 0.1850 0.2520 0.8482 1
O O11 8 0.2311 0.4708 0.9741 1
] | 0.719 | 0.04 | 0.2585 | 0.0456 |
MP | NaAlSi3O8 | data_[Na2Al2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2589]
_cell_length_b [7.5376]
_cell_length_c [7.8342]
_cell_angle_alpha [114.8682]
_cell_angle_beta [107.1351]
_cell_angle_gamma [100.5137]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaAlSi3O8]
_chemical_formula_sum '[Na2 Al2 Si6 O16]'
_cell_volume [347.6608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1459 0.2811 0.2556 1
Al Al1 2 0.2093 0.8390 0.1802 1
Si Si2 2 0.2372 0.1848 0.8258 1
Si Si3 2 0.3176 0.5835 0.8058 1
Si Si4 2 0.3615 0.8027 0.5678 1
O O5 2 0.0326 0.1292 0.8645 1
O O6 2 0.1922 0.7003 0.9267 1
O O7 2 0.2346 0.3321 0.7201 1
O O8 2 0.2575 0.9702 0.6740 1
O O9 2 0.2702 0.7125 0.3210 1
O O10 2 0.2818 0.5976 0.5942 1
O O11 2 0.3889 0.0963 0.3142 1
O O12 2 0.4337 0.3137 0.0525 1
] | 4.886 | 0.0 | 0.6674 | 0.0 |
MP | CsEuBr3 | data_[Cs4Eu4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3936]
_cell_length_b [11.9247]
_cell_length_c [8.3194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEuBr3]
_chemical_formula_sum '[Cs4 Eu4 Br12]'
_cell_volume [832.6977]
_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 0.0346 0.7500 0.0072 1
Eu Eu1 4 0.0000 0.0000 0.5000 1
Br Br2 8 0.2058 0.0289 0.7952 1
Br Br3 4 0.0088 0.2500 0.4439 1
] | 0.937 | 0.0 | 0.3032 | 0.0 |
MP | Pr2MgPtO6 | data_[Pr4Mg2Pt2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5479]
_cell_length_b [5.7700]
_cell_length_c [9.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2MgPtO6]
_chemical_formula_sum '[Pr4 Mg2 Pt2 O12]'
_cell_volume [253.9141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.2350 0.0589 0.7505 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1461 0.2062 0.4485 1
O O4 4 0.2474 0.7021 0.4503 1
O O5 4 0.3437 0.0297 0.2481 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | SiI2 | data_[Si20I40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5922]
_cell_length_b [17.0172]
_cell_length_c [17.2858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiI2]
_chemical_formula_sum '[Si20 I40]'
_cell_volume [2958.1221]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0801 0.2459 0.9313 1
Si Si1 4 0.2076 0.1348 0.4792 1
Si Si2 4 0.2311 0.1456 0.0193 1
Si Si3 4 0.4382 0.1736 0.5393 1
Si Si4 4 0.4388 0.1845 0.0347 1
I I5 4 0.0179 0.2205 0.7750 1
I I6 4 0.1188 0.7489 0.0520 1
I I7 4 0.1326 0.0427 0.3533 1
I I8 4 0.1608 0.0134 0.9558 1
I I9 4 0.1764 0.0748 0.5972 1
I I10 4 0.2547 0.1549 0.1687 1
I I11 4 0.3735 0.6276 0.3307 1
I I12 4 0.4260 0.6287 0.8055 1
I I13 4 0.4441 0.1414 0.9006 1
I I14 4 0.4709 0.6198 0.0516 1
] | 2.385 | 0.026 | 0.4947 | 0.0325 |
MP | Rb2H2C2O5 | data_[Rb8H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6950]
_cell_length_b [6.4941]
_cell_length_c [11.1072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2H2C2O5]
_chemical_formula_sum '[Rb8 H8 C8 O20]'
_cell_volume [663.0644]
_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 0.1299 0.1801 0.6302 1
H H1 8 0.0418 0.6118 0.6985 1
C C2 8 0.2372 0.3213 0.0535 1
O O3 8 0.1320 0.2715 0.0933 1
O O4 8 0.1779 0.0277 0.9073 1
O O5 4 0.0000 0.4779 0.2500 1
] | 3.433 | 0.044 | 0.5805 | 0.0492 |
MP | Cr4Si4O13 | data_[Cr8Si8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.9788]
_cell_length_b [7.7787]
_cell_length_c [9.9528]
_cell_angle_alpha [67.5029]
_cell_angle_beta [82.6153]
_cell_angle_gamma [79.4347]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr4Si4O13]
_chemical_formula_sum '[Cr8 Si8 O26]'
_cell_volume [489.7002]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0623 0.5591 0.6201 1
Cr Cr1 2 0.0746 0.1931 0.9913 1
Cr Cr2 2 0.4281 0.8021 0.0074 1
Cr Cr3 2 0.4377 0.4513 0.3719 1
Si Si4 2 0.0723 0.8345 0.2985 1
Si Si5 2 0.2624 0.5797 0.8331 1
Si Si6 2 0.2833 0.1445 0.2815 1
Si Si7 2 0.3693 0.1473 0.7110 1
O O8 2 0.0907 0.4498 0.8469 1
O O9 2 0.1022 0.8980 0.1201 1
O O10 2 0.1437 0.9792 0.3553 1
O O11 2 0.1567 0.6120 0.3927 1
O O12 2 0.1572 0.1641 0.6585 1
O O13 2 0.1971 0.7221 0.9224 1
O O14 2 0.2492 0.2944 0.3597 1
O O15 2 0.2572 0.2320 0.1066 1
O O16 2 0.2858 0.6795 0.6511 1
O O17 2 0.3548 0.1033 0.8891 1
O O18 2 0.4484 0.3428 0.6025 1
O O19 2 0.4902 0.4641 0.8504 1
O O20 2 0.4927 0.9614 0.6902 1
] | 1.418 | 0.082 | 0.3821 | 0.0798 |
MP | LiV(PO4)2 | data_[Li4V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8725]
_cell_length_b [16.9044]
_cell_length_c [8.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV(PO4)2]
_chemical_formula_sum '[Li4 V4 P8 O32]'
_cell_volume [570.8069]
_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 0.2899 0.6134 0.9962 1
V V1 4 0.1928 0.1301 0.9917 1
P P2 4 0.1095 0.7118 0.2643 1
P P3 4 0.4882 0.5363 0.7253 1
O O4 4 0.0577 0.6698 0.0884 1
O O5 4 0.0771 0.6961 0.7333 1
O O6 4 0.1333 0.1890 0.1693 1
O O7 4 0.1649 0.5724 0.5624 1
O O8 4 0.2480 0.0652 0.8173 1
O O9 4 0.4381 0.0605 0.5786 1
O O10 4 0.4519 0.6943 0.4447 1
O O11 4 0.4586 0.0558 0.1959 1
] | 0.961 | 0.078 | 0.3077 | 0.0768 |
MP | Zn3Si4(AgO7)2 | data_[Zn12Si16Ag8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8394]
_cell_length_b [7.7097]
_cell_length_c [10.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn3Si4(AgO7)2]
_chemical_formula_sum '[Zn12 Si16 Ag8 O56]'
_cell_volume [1163.9479]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1641 0.1124 0.3737 1
Zn Zn1 4 0.0000 0.3827 0.2500 1
Si Si2 8 0.1176 0.3961 0.1086 1
Si Si3 8 0.1920 0.2341 0.7058 1
Ag Ag4 4 0.0000 0.0000 0.0000 1
Ag Ag5 4 0.0000 0.2236 0.7500 1
O O6 8 0.0483 0.4265 0.9169 1
O O7 8 0.0689 0.0330 0.9035 1
O O8 8 0.0755 0.2781 0.1871 1
O O9 8 0.1310 0.0741 0.7096 1
O O10 8 0.1490 0.4210 0.7096 1
O O11 8 0.2030 0.2452 0.5610 1
O O12 8 0.2057 0.2950 0.1312 1
] | 0.574 | 0.101 | 0.2243 | 0.0936 |
MP | Cu4Br6N4O | data_[Cu8Br12N8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [8.7573]
_cell_length_b [8.7573]
_cell_length_c [9.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Cu4Br6N4O]
_chemical_formula_sum '[Cu8 Br12 N8 O2]'
_cell_volume [732.3666]
_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
[
Cu Cu0 8 0.0690 0.1659 0.1167 1
Br Br1 8 0.1280 0.6768 0.9968 1
Br Br2 4 0.0000 0.0000 0.3182 1
N N3 8 0.1308 0.3157 0.2270 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.093 | 1.166 | 0.0609 | 0.4955 |
MP | Na2Zn2S3 | data_[Na8Zn8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [7.4574]
_cell_length_b [7.4574]
_cell_length_c [11.2733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Na2Zn2S3]
_chemical_formula_sum '[Na8 Zn8 S12]'
_cell_volume [626.9340]
_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 0.0348 0.7553 0.8966 1
Zn Zn1 8 0.0482 0.7628 0.3651 1
S S2 8 0.0181 0.2599 0.6611 1
S S3 4 0.1785 0.1785 0.0000 1
] | 2.036 | 0.041 | 0.4591 | 0.0465 |
MP | TlCdF3 | data_[Tl2Cd2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3551]
_cell_length_b [6.3608]
_cell_length_c [4.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCdF3]
_chemical_formula_sum '[Tl2 Cd2 F6]'
_cell_volume [181.8289]
_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
[
Tl Tl0 2 0.0067 0.0000 0.0150 1
Cd Cd1 2 0.0009 0.5000 0.5049 1
F F2 4 0.2476 0.2472 0.5008 1
F F3 2 0.0001 0.5000 0.0031 1
] | 4.242 | 0.006 | 0.6322 | 0.0101 |
MP | CaTaNO2 | data_[Ca4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5657]
_cell_length_b [5.6855]
_cell_length_c [9.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTaNO2]
_chemical_formula_sum '[Ca4 Ta4 N4 O8]'
_cell_volume [250.1421]
_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 0.2326 0.5413 0.7456 1
Ta Ta1 2 0.0000 0.0000 0.5000 1
Ta Ta2 2 0.5000 0.0000 0.0000 1
N N3 4 0.1673 0.7113 0.4571 1
O O4 4 0.2425 0.2096 0.4512 1
O O5 4 0.3382 0.5224 0.2503 1
] | 1.202 | 0.06 | 0.3494 | 0.0626 |
MP | Li5Fe8(BO3)8 | data_[Li5Fe8B8O24]
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 [P1]
_cell_length_a [5.3033]
_cell_length_b [9.0290]
_cell_length_c [11.1837]
_cell_angle_alpha [66.2532]
_cell_angle_beta [78.1996]
_cell_angle_gamma [89.6325]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe8(BO3)8]
_chemical_formula_sum '[Li5 Fe8 B8 O24]'
_cell_volume [478.0908]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0763 0.4250 0.1632 1
Li Li1 1 0.3288 0.6633 0.6563 1
Li Li2 1 0.3988 0.0479 0.9210 1
Li Li3 1 0.6479 0.2962 0.3951 1
Li Li4 1 0.8356 0.1573 0.6584 1
Fe Fe5 1 0.0966 0.7807 0.1365 1
Fe Fe6 1 0.1563 0.1268 0.3846 1
Fe Fe7 1 0.3429 0.3460 0.6237 1
Fe Fe8 1 0.4048 0.7286 0.8818 1
Fe Fe9 1 0.5900 0.2629 0.1326 1
Fe Fe10 1 0.6427 0.6555 0.3719 1
Fe Fe11 1 0.8478 0.8434 0.6307 1
Fe Fe12 1 0.9047 0.2349 0.8792 1
B B13 1 0.1142 0.1117 0.1219 1
B B14 1 0.1385 0.4806 0.3757 1
B B15 1 0.3526 0.0133 0.6340 1
B B16 1 0.4038 0.3966 0.8709 1
B B17 1 0.6024 0.5992 0.1291 1
B B18 1 0.6481 0.9784 0.3831 1
B B19 1 0.8476 0.5156 0.6287 1
B B20 1 0.8979 0.8959 0.8771 1
O O21 1 0.0203 0.6256 0.3450 1
O O22 1 0.0244 0.3506 0.3675 1
O O23 1 0.1151 0.0314 0.5987 1
O O24 1 0.1371 0.8717 0.9135 1
O O25 1 0.1912 0.2136 0.1763 1
O O26 1 0.2580 0.9919 0.1076 1
O O27 1 0.2853 0.2822 0.8370 1
O O28 1 0.3069 0.5420 0.8537 1
O O29 1 0.3695 0.6280 0.0776 1
O O30 1 0.3812 0.4709 0.4119 1
O O31 1 0.4416 0.8556 0.6863 1
O O32 1 0.5066 0.1469 0.6143 1
O O33 1 0.5257 0.8491 0.3766 1
O O34 1 0.5478 0.1296 0.3433 1
O O35 1 0.6151 0.5381 0.5827 1
O O36 1 0.6215 0.3538 0.9204 1
O O37 1 0.6919 0.7106 0.1714 1
O O38 1 0.7263 0.4641 0.1413 1
O O39 1 0.7771 0.7814 0.8490 1
O O40 1 0.7823 0.0400 0.8627 1
O O41 1 0.8683 0.9613 0.4338 1
O O42 1 0.8882 0.1438 0.0726 1
O O43 1 0.9340 0.3558 0.6728 1
O O44 1 0.9859 0.6360 0.6344 1
] | 0.901 | 0.064 | 0.2963 | 0.0659 |
MP | GaCuCl4 | data_[Ga2Cu2Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [5.5790]
_cell_length_b [5.5790]
_cell_length_c [10.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [GaCuCl4]
_chemical_formula_sum '[Ga2 Cu2 Cl8]'
_cell_volume [318.4505]
_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 0.5000 0.7500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2282 0.2676 0.6254 1
] | 1.817 | 0.0 | 0.4342 | 0.0 |
MP | Li2Cu2(SO4)3 | data_[Li8Cu8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4226]
_cell_length_b [8.3798]
_cell_length_c [9.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Cu2(SO4)3]
_chemical_formula_sum '[Li8 Cu8 S12 O48]'
_cell_volume [901.2303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2329 0.0925 0.5496 1
Cu Cu1 8 0.1162 0.2470 0.0233 1
S S2 8 0.1475 0.3954 0.6734 1
S S3 4 0.0000 0.0483 0.2500 1
O O4 8 0.0255 0.3720 0.6211 1
O O5 8 0.0598 0.1446 0.1853 1
O O6 8 0.0925 0.0538 0.8861 1
O O7 8 0.1757 0.4294 0.1844 1
O O8 8 0.1820 0.3133 0.5646 1
O O9 8 0.2171 0.3425 0.8535 1
] | 0.15 | 0.023 | 0.0875 | 0.0295 |
MP | K2ErCuCl6 | data_[K8Er4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
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 [10.3044]
_cell_length_b [10.3044]
_cell_length_c [10.3044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ErCuCl6]
_chemical_formula_sum '[K8 Er4 Cu4 Cl24]'
_cell_volume [1094.1375]
_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
Er Er1 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 0.2531 1
] | 2.42 | 0.057 | 0.4981 | 0.0602 |
MP | ZnSi7N10 | data_[Zn2Si14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7004]
_cell_length_b [6.9119]
_cell_length_c [9.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [ZnSi7N10]
_chemical_formula_sum '[Zn2 Si14 N20]'
_cell_volume [436.5228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.9625 0.0752 0.1777 1
Si Si1 2 0.1103 0.4004 0.0739 1
Si Si2 2 0.2997 0.3784 0.3824 1
Si Si3 2 0.3527 0.0185 0.0231 1
Si Si4 2 0.4836 0.3688 0.6866 1
Si Si5 2 0.5468 0.0170 0.3256 1
Si Si6 2 0.6596 0.3658 0.9913 1
Si Si7 2 0.8470 0.3835 0.3069 1
N N8 2 0.0756 0.4311 0.4339 1
N N9 2 0.1493 0.1545 0.0475 1
N N10 2 0.2881 0.4914 0.2225 1
N N11 2 0.3278 0.1312 0.3707 1
N N12 2 0.4501 0.1218 0.6738 1
N N13 2 0.4944 0.4596 0.5218 1
N N14 2 0.5604 0.1364 0.9733 1
N N15 2 0.6967 0.4197 0.8238 1
N N16 2 0.7575 0.1476 0.3053 1
N N17 2 0.8800 0.3930 0.1291 1
] | 2.22 | 0.159 | 0.4785 | 0.1317 |
MP | Li4Fe3TeO8 | data_[Li12Fe9Te3O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2210]
_cell_length_b [6.2210]
_cell_length_c [14.5822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Fe3TeO8]
_chemical_formula_sum '[Li12 Fe9 Te3 O24]'
_cell_volume [488.7342]
_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
Te Te3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0348 0.5174 0.7451 1
O O5 6 0.0000 0.0000 0.2621 1
] | 1.188 | 0.065 | 0.3471 | 0.0667 |
MP | Pb2OF2 | data_[Pb8O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.1672]
_cell_length_b [8.2735]
_cell_length_c [6.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pb2OF2]
_chemical_formula_sum '[Pb8 O4 F8]'
_cell_volume [414.2117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.2486 0.7492 1
Pb Pb1 2 0.2410 0.5000 0.2827 1
Pb Pb2 2 0.2599 0.0000 0.2144 1
Pb Pb3 2 0.5000 0.2502 0.6931 1
O O4 1 0.0000 0.0000 0.1671 1
O O5 1 0.0000 0.5000 0.6287 1
O O6 1 0.5000 0.0000 0.5717 1
O O7 1 0.5000 0.5000 0.4124 1
F F8 4 0.2292 0.2294 0.4764 1
F F9 4 0.2560 0.2850 0.9840 1
] | 2.359 | 0.104 | 0.4922 | 0.0957 |
MP | Ge3Pb3O10 | data_[Ge6Pb6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4075]
_cell_length_b [9.5018]
_cell_length_c [9.5017]
_cell_angle_alpha [113.5304]
_cell_angle_beta [105.0306]
_cell_angle_gamma [105.0441]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ge3Pb3O10]
_chemical_formula_sum '[Ge6 Pb6 O20]'
_cell_volume [540.1050]
_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
[
Ge Ge0 1 0.0212 0.2642 0.8674 1
Ge Ge1 1 0.1535 0.1322 0.3957 1
Ge Ge2 1 0.2426 0.3961 0.2635 1
Ge Ge3 1 0.7569 0.6038 0.7353 1
Ge Ge4 1 0.8460 0.8678 0.6029 1
Ge Ge5 1 0.9782 0.7357 0.1314 1
Pb Pb6 1 0.2052 0.5331 0.6952 1
Pb Pb7 1 0.3268 0.8373 0.5324 1
Pb Pb8 1 0.4894 0.6954 0.1623 1
Pb Pb9 1 0.5092 0.3043 0.8365 1
Pb Pb10 1 0.6729 0.1630 0.4671 1
Pb Pb11 1 0.7944 0.4670 0.3035 1
O O12 1 0.0220 0.3020 0.0683 1
O O13 1 0.0361 0.2494 0.5040 1
O O14 1 0.0463 0.0688 0.7657 1
O O15 1 0.1824 0.5286 0.4194 1
O O16 1 0.2124 0.7445 0.2486 1
O O17 1 0.2369 0.4201 0.8908 1
O O18 1 0.2798 0.2332 0.3015 1
O O19 1 0.3460 0.1086 0.5279 1
O O20 1 0.4204 0.9992 0.0091 1
O O21 1 0.4681 0.5043 0.2546 1
O O22 1 0.5315 0.4958 0.7444 1
O O23 1 0.5881 0.0013 0.0082 1
O O24 1 0.6534 0.8912 0.4706 1
O O25 1 0.7198 0.7669 0.6974 1
O O26 1 0.7622 0.5799 0.1079 1
O O27 1 0.7866 0.2552 0.7506 1
O O28 1 0.8172 0.4714 0.5794 1
O O29 1 0.9534 0.9313 0.2328 1
O O30 1 0.9636 0.7507 0.4950 1
O O31 1 0.9775 0.6980 0.9305 1
] | 0.668 | 0.333 | 0.247 | 0.2246 |
MP | AcGaO3 | data_[Ac1Ga1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9775]
_cell_length_b [3.9775]
_cell_length_c [3.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcGaO3]
_chemical_formula_sum '[Ac1 Ga1 O3]'
_cell_volume [62.9237]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.896 | 0.0 | 0.5399 | 0.0 |
MP | Li4Bi2C4SO16 | data_[Li8Bi4C8S2O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6439]
_cell_length_b [9.8028]
_cell_length_c [9.8609]
_cell_angle_alpha [116.6978]
_cell_angle_beta [93.8994]
_cell_angle_gamma [116.8143]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Bi2C4SO16]
_chemical_formula_sum '[Li8 Bi4 C8 S2 O32]'
_cell_volume [699.1376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1536 0.8515 0.9205 1
Li Li1 1 0.1609 0.2191 0.9103 1
Li Li2 1 0.1723 0.2369 0.3073 1
Li Li3 1 0.4357 0.7675 0.7087 1
Li Li4 1 0.4495 0.7495 0.0654 1
Li Li5 1 0.5704 0.2356 0.9306 1
Li Li6 1 0.5951 0.3026 0.3537 1
Li Li7 1 0.7966 0.7378 0.0699 1
Bi Bi8 1 0.0017 0.4999 0.0068 1
Bi Bi9 1 0.0057 0.5109 0.4951 1
Bi Bi10 1 0.5151 0.9982 0.5007 1
Bi Bi11 1 0.9985 0.9963 0.5002 1
C C12 1 0.1731 0.4392 0.7335 1
C C13 1 0.2118 0.9367 0.2526 1
C C14 1 0.2401 0.9478 0.6929 1
C C15 1 0.2436 0.5612 0.2960 1
C C16 1 0.7728 0.4388 0.7075 1
C C17 1 0.7783 0.0717 0.3208 1
C C18 1 0.7861 0.0800 0.7465 1
C C19 1 0.8094 0.5485 0.2515 1
S S20 1 0.3653 0.2296 0.1148 1
S S21 1 0.6177 0.7424 0.8777 1
O O22 1 0.0965 0.8171 0.1109 1
O O23 1 0.1113 0.9607 0.6957 1
O O24 1 0.1297 0.4181 0.2889 1
O O25 1 0.1634 0.3009 0.7271 1
O O26 1 0.1671 0.4474 0.6048 1
O O27 1 0.1789 0.1105 0.0476 1
O O28 1 0.1889 0.5709 0.8680 1
O O29 1 0.1969 0.0584 0.3666 1
O O30 1 0.2441 0.8306 0.7185 1
O O31 1 0.2520 0.5639 0.1675 1
O O32 1 0.3433 0.9317 0.2755 1
O O33 1 0.3435 0.7063 0.4399 1
O O34 1 0.3604 0.0538 0.6666 1
O O35 1 0.4141 0.3416 0.2940 1
O O36 1 0.4190 0.3371 0.0385 1
O O37 1 0.4376 0.1158 0.0724 1
O O38 1 0.5474 0.8603 0.9387 1
O O39 1 0.5539 0.6427 0.6995 1
O O40 1 0.5572 0.6215 0.9439 1
O O41 1 0.6406 0.9313 0.2878 1
O O42 1 0.6446 0.3234 0.5791 1
O O43 1 0.6514 0.0669 0.7686 1
O O44 1 0.7685 0.4382 0.8398 1
O O45 1 0.7762 0.9795 0.5979 1
O O46 1 0.7833 0.2187 0.3523 1
O O47 1 0.7913 0.4093 0.1224 1
O O48 1 0.7947 0.5436 0.3785 1
O O49 1 0.8006 0.8475 0.9437 1
O O50 1 0.8515 0.6951 0.2514 1
O O51 1 0.9134 0.0709 0.3278 1
O O52 1 0.9136 0.5556 0.7108 1
O O53 1 0.9281 0.1961 0.8622 1
] | 1.907 | 0.076 | 0.4447 | 0.0752 |
MP | Ta2CrNO5 | data_[Ta4Cr2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7617]
_cell_length_b [4.7630]
_cell_length_c [9.2492]
_cell_angle_alpha [89.8320]
_cell_angle_beta [89.9185]
_cell_angle_gamma [89.7038]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta2CrNO5]
_chemical_formula_sum '[Ta4 Cr2 N2 O10]'
_cell_volume [209.7658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0003 0.9763 0.3354 1
Ta Ta1 1 0.0092 0.9888 0.6601 1
Ta Ta2 1 0.5011 0.4920 0.8362 1
Ta Ta3 1 0.5125 0.5024 0.1782 1
Cr Cr4 1 0.4989 0.5018 0.4997 1
Cr Cr5 1 0.9977 0.0039 0.9984 1
N N6 1 0.1968 0.8060 0.5013 1
N N7 1 0.6957 0.6998 0.3308 1
O O8 1 0.1939 0.8060 0.8315 1
O O9 1 0.1972 0.8081 0.1645 1
O O10 1 0.2993 0.3073 0.9940 1
O O11 1 0.3003 0.3051 0.6735 1
O O12 1 0.3007 0.3069 0.3279 1
O O13 1 0.6901 0.6965 0.9975 1
O O14 1 0.6949 0.6993 0.6723 1
O O15 1 0.7983 0.2009 0.8331 1
O O16 1 0.8041 0.2021 0.1641 1
O O17 1 0.8091 0.1969 0.5014 1
] | 1.489 | 0.131 | 0.3921 | 0.114 |
MP | CsPbCl3 | data_[Cs1Pb1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7339]
_cell_length_b [5.7339]
_cell_length_c [5.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsPbCl3]
_chemical_formula_sum '[Cs1 Pb1 Cl3]'
_cell_volume [188.5193]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
] | 2.188 | 0.013 | 0.4752 | 0.0188 |
MP | FeP4O13 | data_[Fe2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [5.3249]
_cell_length_b [8.1332]
_cell_length_c [13.7732]
_cell_angle_alpha [81.5332]
_cell_angle_beta [83.7619]
_cell_angle_gamma [81.4481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeP4O13]
_chemical_formula_sum '[Fe2 P8 O26]'
_cell_volume [581.1386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4337 0.0539 0.2587 1
P P1 2 0.0002 0.8988 0.1539 1
P P2 2 0.1243 0.7894 0.6425 1
P P3 2 0.2919 0.6733 0.3008 1
P P4 2 0.3543 0.5813 0.8150 1
O O5 2 0.0442 0.7426 0.2417 1
O O6 2 0.0966 0.8325 0.0557 1
O O7 2 0.1545 0.6373 0.7330 1
O O8 2 0.1590 0.1488 0.3541 1
O O9 2 0.1684 0.0313 0.1651 1
O O10 2 0.2164 0.5251 0.9129 1
O O11 2 0.2324 0.5376 0.3822 1
O O12 2 0.2486 0.7275 0.5464 1
O O13 2 0.2825 0.0390 0.8359 1
O O14 2 0.2859 0.9250 0.6557 1
O O15 2 0.4085 0.8201 0.3229 1
O O16 2 0.4748 0.2849 0.1882 1
O O17 2 0.4832 0.5851 0.2174 1
] | 0.103 | 0.158 | 0.0659 | 0.1311 |
MP | CaSi2NiO6 | data_[Ca4Si8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8667]
_cell_length_b [8.9933]
_cell_length_c [5.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaSi2NiO6]
_chemical_formula_sum '[Ca4 Si8 Ni4 O24]'
_cell_volume [451.4185]
_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 0.2970 0.7500 1
Si Si1 8 0.2130 0.4070 0.2726 1
Ni Ni2 4 0.0000 0.0914 0.2500 1
O O3 8 0.1158 0.0872 0.6422 1
O O4 8 0.1386 0.2500 0.1794 1
O O5 8 0.1491 0.4814 0.5070 1
] | 4.523 | 0.006 | 0.6481 | 0.0101 |
MP | SnO | data_[Sn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3550]
_cell_length_b [5.6741]
_cell_length_c [4.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [SnO]
_chemical_formula_sum '[Sn2 O2]'
_cell_volume [80.3722]
_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
[
Sn Sn0 2 0.0000 0.2319 0.5131 1
O O1 2 0.0000 0.8912 0.7369 1
] | 1.343 | 0.071 | 0.3712 | 0.0714 |
MP | Rb4H6C2O9 | data_[Rb16H24C8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6335]
_cell_length_b [13.9879]
_cell_length_c [7.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4H6C2O9]
_chemical_formula_sum '[Rb16 H24 C8 O36]'
_cell_volume [1160.2029]
_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 0.1444 0.1384 0.5414 1
Rb Rb1 4 0.0000 0.3115 0.7500 1
Rb Rb2 4 0.0000 0.3816 0.2500 1
H H3 8 0.0668 0.0589 0.8447 1
H H4 8 0.1749 0.4724 0.6216 1
H H5 8 0.2085 0.4330 0.0361 1
C C6 8 0.1954 0.1652 0.1561 1
O O7 8 0.1088 0.2169 0.1495 1
O O8 8 0.1479 0.4609 0.0712 1
O O9 8 0.1853 0.1300 0.9879 1
O O10 8 0.2052 0.3523 0.6693 1
O O11 4 0.0000 0.0145 0.7500 1
] | 4.098 | 0.0 | 0.6237 | 0.0 |
MP | Na6Sn2Se7 | data_[Na24Sn8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8288]
_cell_length_b [11.3439]
_cell_length_c [16.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na6Sn2Se7]
_chemical_formula_sum '[Na24 Sn8 Se28]'
_cell_volume [1752.0795]
_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 0.1033 0.1455 0.5707 1
Na Na1 8 0.2292 0.2711 0.8612 1
Na Na2 4 0.0000 0.4273 0.2500 1
Na Na3 4 0.0000 0.5000 0.0000 1
Sn Sn4 8 0.1600 0.0872 0.3627 1
Se Se5 8 0.0418 0.2725 0.3972 1
Se Se6 8 0.1158 0.3638 0.6809 1
Se Se7 8 0.2027 0.0666 0.9817 1
Se Se8 4 0.0000 0.0486 0.7500 1
] | 1.775 | 0.007 | 0.4291 | 0.0115 |
MP | Co2PClO4 | data_[Co16P8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6472]
_cell_length_b [9.1936]
_cell_length_c [9.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2PClO4]
_chemical_formula_sum '[Co16 P8 Cl8 O32]'
_cell_volume [855.7640]
_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
[
Co Co0 8 0.1835 0.2575 0.6743 1
Co Co1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.0000 0.2740 0.7500 1
P P3 8 0.2327 0.0080 0.9854 1
Cl Cl4 8 0.0743 0.7354 0.5741 1
O O5 8 0.1247 0.0964 0.7876 1
O O6 8 0.1515 0.9281 0.0242 1
O O7 8 0.1683 0.6173 0.3428 1
O O8 8 0.1889 0.4052 0.5298 1
] | 2.63 | 0.0 | 0.5173 | 0.0 |
MP | Li3Mo3P3O17 | data_[Li12Mo12P12O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
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 [8.4228]
_cell_length_b [12.1720]
_cell_length_c [12.9828]
_cell_angle_alpha [89.8104]
_cell_angle_beta [89.8227]
_cell_angle_gamma [82.8206]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mo3P3O17]
_chemical_formula_sum '[Li12 Mo12 P12 O68]'
_cell_volume [1320.5668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1356 0.1334 0.1271 1
Li Li1 2 0.1435 0.7936 0.2454 1
Li Li2 2 0.2169 0.3091 0.5685 1
Li Li3 2 0.2870 0.6923 0.0682 1
Li Li4 2 0.3532 0.2057 0.7465 1
Li Li5 2 0.3613 0.8652 0.6238 1
Mo Mo6 2 0.1522 0.3939 0.1284 1
Mo Mo7 2 0.1887 0.5204 0.3821 1
Mo Mo8 2 0.2475 0.9852 0.8849 1
Mo Mo9 2 0.2542 0.0135 0.3850 1
Mo Mo10 2 0.3149 0.4776 0.8807 1
Mo Mo11 2 0.3454 0.6040 0.6298 1
P P12 2 0.0605 0.2736 0.3498 1
P P13 2 0.0999 0.2639 0.9071 1
P P14 2 0.1441 0.0542 0.6382 1
P P15 2 0.3560 0.9456 0.1386 1
P P16 2 0.4029 0.7335 0.4048 1
P P17 2 0.4399 0.7269 0.8446 1
O O18 2 0.0067 0.4208 0.6029 1
O O19 2 0.0399 0.9374 0.3468 1
O O20 2 0.0494 0.5508 0.8882 1
O O21 2 0.0689 0.6940 0.1246 1
O O22 2 0.0731 0.9263 0.9037 1
O O23 2 0.0955 0.2717 0.2316 1
O O24 2 0.1059 0.1574 0.3950 1
O O25 2 0.1156 0.6921 0.6280 1
O O26 2 0.1277 0.2641 0.0265 1
O O27 2 0.1436 0.1437 0.8678 1
O O28 2 0.1636 0.3538 0.4072 1
O O29 2 0.1949 0.4831 0.2350 1
O O30 2 0.1978 0.1686 0.6403 1
O O31 2 0.2014 0.9861 0.5384 1
O O32 2 0.2261 0.3302 0.8525 1
O O33 2 0.2322 0.9761 0.7240 1
O O34 2 0.2515 0.4657 0.0273 1
O O35 2 0.2676 0.0240 0.2239 1
O O36 2 0.2723 0.6696 0.3529 1
O O37 2 0.2763 0.5226 0.7363 1
O O38 2 0.2774 0.5226 0.5238 1
O O39 2 0.2992 0.0124 0.0380 1
O O40 2 0.3030 0.8310 0.1424 1
O O41 2 0.3525 0.6417 0.9086 1
O O42 2 0.3577 0.8551 0.3697 1
O O43 2 0.3788 0.7327 0.7309 1
O O44 2 0.3799 0.3029 0.1532 1
O O45 2 0.3861 0.7291 0.5251 1
O O46 2 0.3964 0.8406 0.8955 1
O O47 2 0.4283 0.0726 0.4026 1
O O48 2 0.4306 0.3079 0.6326 1
O O49 2 0.4509 0.4502 0.3650 1
O O50 2 0.4601 0.0623 0.8465 1
O O51 2 0.4889 0.5821 0.1185 1
] | 1.779 | 0.007 | 0.4296 | 0.0115 |
MP | Sb3O14 | data_[Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7105]
_cell_length_b [14.9815]
_cell_length_c [5.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sb3O14]
_chemical_formula_sum '[Sb6 O28]'
_cell_volume [472.1975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.4008 0.0808 0.6367 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0286 0.6307 0.0252 1
O O3 4 0.0894 0.1752 0.5435 1
O O4 4 0.2217 0.5007 0.7847 1
O O5 4 0.3076 0.0076 0.3179 1
O O6 4 0.4091 0.6514 0.0819 1
O O7 4 0.4536 0.6740 0.5220 1
O O8 2 0.1128 0.7500 0.8419 1
O O9 2 0.1508 0.2500 0.6853 1
] | 0.475 | 1.027 | 0.1982 | 0.4612 |
MP | Ba4Sr2Sm2Co4O15 | data_[Ba8Sr4Sm4Co8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8846]
_cell_length_b [11.7482]
_cell_length_c [11.7583]
_cell_angle_alpha [60.1875]
_cell_angle_beta [89.7042]
_cell_angle_gamma [89.9800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4Sr2Sm2Co4O15]
_chemical_formula_sum '[Ba8 Sr4 Sm4 Co8 O30]'
_cell_volume [825.1595]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0222 0.3345 0.3344 1
Ba Ba1 1 0.3277 0.1743 0.6521 1
Ba Ba2 1 0.3287 0.1783 0.1751 1
Ba Ba3 1 0.3346 0.6514 0.1745 1
Ba Ba4 1 0.5079 0.6641 0.6658 1
Ba Ba5 1 0.8260 0.8258 0.8260 1
Ba Ba6 1 0.8287 0.3456 0.8271 1
Ba Ba7 1 0.8343 0.8267 0.3435 1
Sr Sr8 1 0.0158 0.0003 0.9996 1
Sr Sr9 1 0.1706 0.9519 0.5235 1
Sr Sr10 1 0.5144 0.0005 0.0003 1
Sr Sr11 1 0.6669 0.4749 0.0512 1
Sm Sm12 1 0.1651 0.5245 0.5223 1
Sm Sm13 1 0.1677 0.5244 0.9514 1
Sm Sm14 1 0.6642 0.4764 0.4751 1
Sm Sm15 1 0.6652 0.0512 0.4751 1
Co Co16 1 0.3340 0.3494 0.8246 1
Co Co17 1 0.3370 0.8262 0.8230 1
Co Co18 1 0.3445 0.8280 0.3497 1
Co Co19 1 0.4896 0.3349 0.3338 1
Co Co20 1 0.8326 0.1762 0.6484 1
Co Co21 1 0.8361 0.1782 0.1760 1
Co Co22 1 0.8421 0.6472 0.1737 1
Co Co23 1 0.9645 0.6696 0.6638 1
O O24 1 0.1616 0.4978 0.7467 1
O O25 1 0.1641 0.7461 0.7576 1
O O26 1 0.1649 0.7428 0.4948 1
O O27 1 0.2522 0.9049 0.1836 1
O O28 1 0.2544 0.1801 0.9036 1
O O29 1 0.2567 0.9143 0.9057 1
O O30 1 0.3315 0.4127 0.1749 1
O O31 1 0.3369 0.4155 0.4160 1
O O32 1 0.3453 0.1734 0.4142 1
O O33 1 0.4537 0.3969 0.9340 1
O O34 1 0.4562 0.6681 0.9382 1
O O35 1 0.4622 0.3959 0.6630 1
O O36 1 0.4691 0.6637 0.3969 1
O O37 1 0.4835 0.9384 0.6708 1
O O38 1 0.4846 0.9335 0.3936 1
O O39 1 0.6583 0.2535 0.4986 1
O O40 1 0.6613 0.2468 0.2574 1
O O41 1 0.6644 0.4997 0.2588 1
O O42 1 0.7535 0.8151 0.0957 1
O O43 1 0.7547 0.0963 0.0874 1
O O44 1 0.7551 0.0965 0.8185 1
O O45 1 0.8286 0.8301 0.5838 1
O O46 1 0.8293 0.5806 0.5815 1
O O47 1 0.8428 0.5820 0.8322 1
O O48 1 0.9519 0.0654 0.6029 1
O O49 1 0.9526 0.0629 0.3327 1
O O50 1 0.9626 0.3361 0.6020 1
O O51 1 0.9683 0.6014 0.3356 1
O O52 1 0.9821 0.3291 0.0627 1
O O53 1 0.9831 0.6058 0.0664 1
] | 1.352 | 0.0 | 0.3725 | 0.0 |
MP | Mg2C3ClO15 | data_[Mg12C18Cl6O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.1217]
_cell_length_b [7.1217]
_cell_length_c [40.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mg2C3ClO15]
_chemical_formula_sum '[Mg12 C18 Cl6 O90]'
_cell_volume [1770.6826]
_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
[
Mg Mg0 12 0.0000 0.0000 0.1946 1
C C1 18 0.0000 0.3185 0.2500 1
Cl Cl2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0408 0.2527 0.2770 1
O O4 36 0.0574 0.2694 0.6633 1
O O5 18 0.0000 0.4978 0.2500 1
] | 0.118 | 0.734 | 0.073 | 0.3777 |
MP | La4FeSe6O | data_[La32Fe8Se48O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.0003]
_cell_length_b [9.8002]
_cell_length_c [14.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [La4FeSe6O]
_chemical_formula_sum '[La32 Fe8 Se48 O8]'
_cell_volume [2371.1116]
_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
[
La La0 4 0.1011 0.2995 0.9190 1
La La1 4 0.1012 0.3012 0.4193 1
La La2 4 0.1693 0.4985 0.6464 1
La La3 4 0.2006 0.0005 0.6697 1
La La4 4 0.3012 0.4983 0.9215 1
La La5 4 0.3333 0.0005 0.3962 1
La La6 4 0.4012 0.2013 0.6705 1
La La7 4 0.4013 0.1979 0.1701 1
Fe Fe8 4 0.0002 0.0020 0.2517 1
Fe Fe9 4 0.4989 0.4970 0.0007 1
Se Se10 4 0.0319 0.4990 0.7757 1
Se Se11 4 0.0614 0.1833 0.6166 1
Se Se12 4 0.0625 0.1850 0.1185 1
Se Se13 4 0.1252 0.0019 0.3670 1
Se Se14 4 0.2356 0.2952 0.2774 1
Se Se15 4 0.2363 0.2963 0.7772 1
Se Se16 4 0.2655 0.2056 0.5276 1
Se Se17 4 0.2658 0.2038 0.0272 1
Se Se18 4 0.3747 0.4992 0.1199 1
Se Se19 4 0.4392 0.3172 0.3678 1
Se Se20 4 0.4398 0.3166 0.8719 1
Se Se21 4 0.4700 0.0018 0.5270 1
O O22 4 0.1677 0.4982 0.9784 1
O O23 4 0.3344 0.0003 0.2282 1
] | 1.61 | 0.029 | 0.4084 | 0.0354 |
MP | B6P2H14N2O19 | data_[B6P2H14N2O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5508]
_cell_length_b [9.5441]
_cell_length_c [11.0500]
_cell_angle_alpha [81.8567]
_cell_angle_beta [81.9717]
_cell_angle_gamma [82.2365]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B6P2H14N2O19]
_chemical_formula_sum '[B6 P2 H14 N2 O19]'
_cell_volume [467.1754]
_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
[
B B0 2 0.0855 0.7321 0.2632 1
B B1 2 0.1923 0.2989 0.5245 1
B B2 2 0.2068 0.0648 0.6444 1
P P3 2 0.3538 0.3181 0.8750 1
H H4 2 0.0526 0.8015 0.7498 1
H H5 2 0.0873 0.6326 0.8180 1
H H6 2 0.1912 0.4787 0.4062 1
H H7 2 0.1914 0.3106 0.2680 1
H H8 2 0.2025 0.2513 0.1255 1
H H9 2 0.3107 0.5016 0.9776 1
H H10 2 0.4341 0.8914 0.5792 1
N N11 2 0.0662 0.2813 0.2063 1
O O12 2 0.0054 0.6464 0.3844 1
O O13 2 0.0143 0.1181 0.7355 1
O O14 2 0.0362 0.3267 0.8352 1
O O15 2 0.2802 0.3765 0.4142 1
O O16 2 0.2956 0.9210 0.6516 1
O O17 2 0.3100 0.1548 0.5384 1
O O18 2 0.3693 0.4864 0.8914 1
O O19 2 0.4018 0.2286 0.9942 1
O O20 2 0.4185 0.7081 0.2393 1
O O21 1 0.0000 0.0000 0.0000 1
] | 1.087 | 0.124 | 0.3303 | 0.1093 |
MP | K4Mo2S4ClO20 | data_[K8Mo4S8Cl2O40]
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
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 [P4/mnc]
_cell_length_a [11.9554]
_cell_length_b [11.9554]
_cell_length_c [8.0111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [K4Mo2S4ClO20]
_chemical_formula_sum '[K8 Mo4 S8 Cl2 O40]'
_cell_volume [1145.0512]
_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 8 0.1666 0.3334 0.2500 1
Mo Mo1 4 0.0000 0.0000 0.3583 1
S S2 8 0.0920 0.7698 0.5000 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 16 0.0801 0.8491 0.3467 1
O O5 8 0.0006 0.6903 0.5000 1
O O6 8 0.0210 0.2739 0.0000 1
O O7 8 0.2039 0.7231 0.5000 1
] | 0.063 | 0.603 | 0.0451 | 0.3339 |
MP | K2MgH12(SO7)2 | data_[K4Mg2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1856]
_cell_length_b [12.3941]
_cell_length_c [9.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MgH12(SO7)2]
_chemical_formula_sum '[K4 Mg2 H24 S4 O28]'
_cell_volume [679.4957]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3466 0.6528 0.1322 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0000 0.6888 0.3549 1
H H3 4 0.0698 0.1004 0.2726 1
H H4 4 0.0945 0.6278 0.7465 1
H H5 4 0.3284 0.5908 0.7179 1
H H6 4 0.3331 0.1462 0.0256 1
H H7 4 0.3379 0.0633 0.8939 1
S S8 4 0.2714 0.1381 0.5908 1
O O9 4 0.0311 0.6133 0.3295 1
O O10 4 0.0504 0.1748 0.6130 1
O O11 4 0.1720 0.6105 0.6669 1
O O12 4 0.2401 0.0800 0.4450 1
O O13 4 0.2941 0.0709 0.9906 1
O O14 4 0.3822 0.0631 0.7156 1
O O15 4 0.4219 0.2332 0.5943 1
] | 5.306 | 0.001 | 0.688 | 0.0024 |
MP | Tl3CO3F | data_[Tl6C2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6287]
_cell_length_b [6.2497]
_cell_length_c [7.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl3CO3F]
_chemical_formula_sum '[Tl6 C2 O6 F2]'
_cell_volume [316.0135]
_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
[
Tl Tl0 2 0.0845 0.7500 0.2493 1
Tl Tl1 2 0.2534 0.7500 0.8336 1
Tl Tl2 2 0.3343 0.2500 0.5831 1
C C3 2 0.3288 0.2500 0.1669 1
O O4 2 0.1703 0.2500 0.1899 1
O O5 2 0.3063 0.2500 0.9862 1
O O6 2 0.4903 0.7500 0.6752 1
F F7 2 0.0000 0.0000 0.5000 1
] | 2.427 | 0.007 | 0.4987 | 0.0115 |
MP | Na6UH24C5O27 | data_[Na12U2H48C10O54]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6646]
_cell_length_b [9.8640]
_cell_length_c [13.9282]
_cell_angle_alpha [91.2365]
_cell_angle_beta [104.2826]
_cell_angle_gamma [93.3120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6UH24C5O27]
_chemical_formula_sum '[Na12 U2 H48 C10 O54]'
_cell_volume [1283.7243]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1273 0.9046 0.1548 1
Na Na1 2 0.1456 0.5898 0.0897 1
Na Na2 2 0.1861 0.5632 0.5599 1
Na Na3 2 0.1951 0.2455 0.8045 1
Na Na4 2 0.3900 0.8471 0.5076 1
Na Na5 2 0.4044 0.8589 0.0417 1
U U6 2 0.2376 0.2871 0.2314 1
H H7 2 0.0222 0.1287 0.6597 1
H H8 2 0.0387 0.4692 0.7224 1
H H9 2 0.0396 0.2937 0.4166 1
H H10 2 0.0685 0.2470 0.5233 1
H H11 2 0.0824 0.3813 0.6433 1
H H12 2 0.1015 0.7645 0.3426 1
H H13 2 0.1123 0.9343 0.9376 1
H H14 2 0.1525 0.9644 0.4158 1
H H15 2 0.1576 0.6643 0.9125 1
H H16 2 0.1953 0.0555 0.0122 1
H H17 2 0.2351 0.8214 0.6672 1
H H18 2 0.2529 0.0862 0.4645 1
H H19 2 0.3122 0.6122 0.9191 1
H H20 2 0.3343 0.9398 0.8385 1
H H21 2 0.3390 0.2864 0.6447 1
H H22 2 0.3478 0.1297 0.6574 1
H H23 2 0.3552 0.2712 0.9867 1
H H24 2 0.3720 0.7358 0.6965 1
H H25 2 0.3736 0.6737 0.1971 1
H H26 2 0.3858 0.8201 0.2517 1
H H27 2 0.3910 0.4248 0.5199 1
H H28 2 0.4240 0.3736 0.9196 1
H H29 2 0.4815 0.8783 0.8481 1
H H30 2 0.4989 0.5223 0.3829 1
C C31 2 0.0311 0.8600 0.7513 1
C C32 2 0.1095 0.2838 0.0157 1
C C33 2 0.2199 0.5385 0.3460 1
C C34 2 0.3830 0.0561 0.3245 1
C C35 2 0.4743 0.4248 0.1691 1
O O36 2 0.0197 0.1137 0.1717 1
O O37 2 0.0423 0.3285 0.4863 1
O O38 2 0.0487 0.2676 0.9235 1
O O39 2 0.0517 0.2306 0.3130 1
O O40 2 0.0519 0.8442 0.3084 1
O O41 2 0.0634 0.3626 0.0759 1
O O42 2 0.1245 0.4419 0.7007 1
O O43 2 0.1293 0.5056 0.2613 1
O O44 2 0.1463 0.9147 0.7387 1
O O45 2 0.1814 0.9551 0.0026 1
O O46 2 0.2035 0.0039 0.4813 1
O O47 2 0.2119 0.6451 0.3978 1
O O48 2 0.2249 0.2210 0.0570 1
O O49 2 0.2512 0.6559 0.9577 1
O O50 2 0.2901 0.2052 0.6658 1
O O51 2 0.2972 0.7630 0.6389 1
O O52 2 0.3171 0.0605 0.2304 1
O O53 2 0.3192 0.4514 0.3759 1
O O54 2 0.3376 0.7656 0.1908 1
O O55 2 0.3591 0.4881 0.1715 1
O O56 2 0.3776 0.1670 0.3775 1
O O57 2 0.4002 0.2760 0.9305 1
O O58 2 0.4023 0.4365 0.5921 1
O O59 2 0.4308 0.5291 0.8713 1
O O60 2 0.4328 0.9432 0.8806 1
O O61 2 0.4457 0.9519 0.3614 1
O O62 2 0.4799 0.3061 0.2123 1
] | 0.392 | 0.056 | 0.1742 | 0.0594 |
MP | Cs2Cu2Sb2S5 | data_[Cs4Cu4Sb4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5153]
_cell_length_b [8.7463]
_cell_length_c [10.0038]
_cell_angle_alpha [91.2951]
_cell_angle_beta [91.4920]
_cell_angle_gamma [101.6518]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Cu2Sb2S5]
_chemical_formula_sum '[Cs4 Cu4 Sb4 S10]'
_cell_volume [643.5279]
_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 0.2685 0.6935 0.0948 1
Cs Cs1 2 0.2727 0.5643 0.6128 1
Cu Cu2 2 0.1137 0.1384 0.4222 1
Cu Cu3 2 0.3984 0.0048 0.3882 1
Sb Sb4 2 0.1867 0.0753 0.7406 1
Sb Sb5 2 0.1982 0.1438 0.1199 1
S S6 2 0.0780 0.8566 0.3873 1
S S7 2 0.1401 0.3399 0.2789 1
S S8 2 0.2515 0.3071 0.9080 1
S S9 2 0.4156 0.1842 0.5742 1
S S10 2 0.4986 0.8851 0.8125 1
] | 1.104 | 0.014 | 0.3332 | 0.0199 |
MP | CrCo3(PO4)4 | data_[Cr1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7829]
_cell_length_b [5.8345]
_cell_length_c [9.8828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrCo3(PO4)4]
_chemical_formula_sum '[Cr1 Co3 P4 O16]'
_cell_volume [275.7556]
_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
[
Cr Cr0 1 0.9671 0.0000 0.7290 1
Co Co1 1 0.0533 0.5000 0.2792 1
Co Co2 1 0.4711 0.5000 0.7707 1
Co Co3 1 0.5525 0.0000 0.2201 1
P P4 1 0.0902 0.0000 0.4064 1
P P5 1 0.4097 0.0000 0.9050 1
P P6 1 0.5817 0.5000 0.0943 1
P P7 1 0.9097 0.5000 0.5951 1
O O8 2 0.2338 0.2070 0.3301 1
O O9 2 0.2564 0.2044 0.8297 1
O O10 2 0.7327 0.2945 0.1693 1
O O11 2 0.7651 0.2937 0.6696 1
O O12 1 0.1729 0.0000 0.5555 1
O O13 1 0.2290 0.5000 0.6188 1
O O14 1 0.2663 0.5000 0.1126 1
O O15 1 0.3359 0.0000 0.0555 1
O O16 1 0.6521 0.5000 0.9424 1
O O17 1 0.7243 0.0000 0.8873 1
O O18 1 0.7724 0.0000 0.3861 1
O O19 1 0.8360 0.5000 0.4445 1
] | 0.59 | 0.055 | 0.2283 | 0.0585 |
MP | Cs2NaYI6 | data_[Cs8Na4Y4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.3966]
_cell_length_b [12.3966]
_cell_length_c [12.3966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaYI6]
_chemical_formula_sum '[Cs8 Na4 Y4 I24]'
_cell_volume [1905.0635]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2442 1
] | 3.152 | 0.0 | 0.56 | 0.0 |
MP | Sn(BiTe2)2 | data_[Sn10Bi20Te40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [29.6065]
_cell_length_b [4.4540]
_cell_length_c [23.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn(BiTe2)2]
_chemical_formula_sum '[Sn10 Bi20 Te40]'
_cell_volume [2558.1662]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0788 0.5000 0.9138 1
Sn Sn1 2 0.1975 0.0000 0.6731 1
Sn Sn2 2 0.2017 0.0000 0.4043 1
Sn Sn3 2 0.2967 0.5000 0.5974 1
Sn Sn4 2 0.3328 0.5000 0.8963 1
Bi Bi5 2 0.0117 0.0000 0.2833 1
Bi Bi6 2 0.1006 0.5000 0.1963 1
Bi Bi7 2 0.1030 0.5000 0.4818 1
Bi Bi8 2 0.1906 0.0000 0.1204 1
Bi Bi9 2 0.1985 0.5000 0.8921 1
Bi Bi10 2 0.2982 0.5000 0.3166 1
Bi Bi11 2 0.3932 0.0000 0.5155 1
Bi Bi12 2 0.3944 0.0000 0.8005 1
Bi Bi13 2 0.4103 0.0000 0.0874 1
Bi Bi14 2 0.4856 0.5000 0.7182 1
Te Te15 2 0.0087 0.0000 0.1426 1
Te Te16 2 0.0182 0.0000 0.4223 1
Te Te17 2 0.0747 0.5000 0.7767 1
Te Te18 2 0.0983 0.5000 0.0660 1
Te Te19 2 0.1092 0.5000 0.3429 1
Te Te20 2 0.1145 0.5000 0.6182 1
Te Te21 2 0.1691 0.0000 0.9701 1
Te Te22 2 0.1940 0.0000 0.2598 1
Te Te23 2 0.2068 0.0000 0.5413 1
Te Te24 2 0.2279 0.0000 0.8274 1
Te Te25 2 0.2820 0.5000 0.1788 1
Te Te26 2 0.2916 0.5000 0.4572 1
Te Te27 2 0.3052 0.5000 0.7377 1
Te Te28 2 0.3253 0.5000 0.0271 1
Te Te29 2 0.3837 0.0000 0.3764 1
Te Te30 2 0.3919 0.0000 0.6566 1
Te Te31 2 0.4173 0.0000 0.9471 1
Te Te32 2 0.4241 0.0000 0.2262 1
Te Te33 2 0.4778 0.5000 0.5752 1
Te Te34 2 0.4862 0.5000 0.8533 1
] | 0.171 | 0.03 | 0.0964 | 0.0364 |
MP | Li9Nb7V12O48 | data_[Li9Nb7V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2082]
_cell_length_b [10.5454]
_cell_length_c [17.6496]
_cell_angle_alpha [90.4905]
_cell_angle_beta [90.3874]
_cell_angle_gamma [90.1623]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Nb7V12O48]
_chemical_formula_sum '[Li9 Nb7 V12 O48]'
_cell_volume [969.3089]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0917 0.7541 0.7498 1
Li Li1 1 0.2462 0.7376 0.1995 1
Li Li2 1 0.2519 0.5756 0.0338 1
Li Li3 1 0.2558 0.4169 0.5275 1
Li Li4 1 0.2560 0.0831 0.5286 1
Li Li5 1 0.7444 0.0807 0.9700 1
Li Li6 1 0.7499 0.2465 0.8087 1
Li Li7 1 0.7564 0.7458 0.2943 1
Li Li8 1 0.9092 0.2520 0.2528 1
Nb Nb9 1 0.2292 0.9326 0.0315 1
Nb Nb10 1 0.2354 0.2532 0.7002 1
Nb Nb11 1 0.4121 0.2522 0.2463 1
Nb Nb12 1 0.5842 0.7494 0.7513 1
Nb Nb13 1 0.7633 0.5706 0.4771 1
Nb Nb14 1 0.7649 0.9300 0.4757 1
Nb Nb15 1 0.7738 0.4218 0.9709 1
V V16 1 0.2254 0.5317 0.3442 1
V V17 1 0.2296 0.9690 0.3410 1
V V18 1 0.2327 0.2516 0.0565 1
V V19 1 0.2823 0.0306 0.8431 1
V V20 1 0.2829 0.4696 0.8403 1
V V21 1 0.3013 0.7517 0.5578 1
V V22 1 0.7121 0.2498 0.4427 1
V V23 1 0.7153 0.9651 0.1646 1
V V24 1 0.7183 0.5316 0.1576 1
V V25 1 0.7688 0.7497 0.9439 1
V V26 1 0.7776 0.0307 0.6611 1
V V27 1 0.7846 0.4696 0.6605 1
O O28 1 0.0548 0.7642 0.0016 1
O O29 1 0.0616 0.6192 0.5314 1
O O30 1 0.0629 0.8823 0.5299 1
O O31 1 0.0636 0.3750 0.6286 1
O O32 1 0.0656 0.4990 0.9260 1
O O33 1 0.0684 0.1248 0.6326 1
O O34 1 0.0727 0.3595 0.7777 1
O O35 1 0.0908 0.1241 0.7820 1
O O36 1 0.1019 0.9960 0.9242 1
O O37 1 0.1744 0.2483 0.1602 1
O O38 1 0.1751 0.3827 0.2970 1
O O39 1 0.1760 0.1180 0.2971 1
O O40 1 0.3648 0.8856 0.7961 1
O O41 1 0.3674 0.6256 0.7948 1
O O42 1 0.3735 0.7528 0.6614 1
O O43 1 0.3987 0.6274 0.2914 1
O O44 1 0.4013 0.1053 0.0338 1
O O45 1 0.4085 0.8796 0.2833 1
O O46 1 0.4217 0.5072 0.4249 1
O O47 1 0.4250 0.8848 0.1181 1
O O48 1 0.4257 0.9910 0.4222 1
O O49 1 0.4279 0.3802 0.0317 1
O O50 1 0.4528 0.6124 0.1316 1
O O51 1 0.4536 0.2499 0.4997 1
O O52 1 0.5413 0.3719 0.7072 1
O O53 1 0.5488 0.1104 0.8693 1
O O54 1 0.5515 0.1355 0.7048 1
O O55 1 0.5684 0.8738 0.9659 1
O O56 1 0.5813 0.3850 0.8801 1
O O57 1 0.5946 0.7497 0.4858 1
O O58 1 0.5985 0.9860 0.5709 1
O O59 1 0.5987 0.5145 0.5728 1
O O60 1 0.5991 0.6136 0.9651 1
O O61 1 0.6318 0.2501 0.3457 1
O O62 1 0.6385 0.3832 0.2085 1
O O63 1 0.6418 0.1241 0.2067 1
O O64 1 0.8310 0.7526 0.8453 1
O O65 1 0.8366 0.6193 0.7072 1
O O66 1 0.8367 0.8830 0.7064 1
O O67 1 0.8960 0.3885 0.4638 1
O O68 1 0.8971 0.1124 0.4638 1
O O69 1 0.8987 0.4934 0.0741 1
O O70 1 0.9077 0.6223 0.2134 1
O O71 1 0.9188 0.8753 0.2134 1
O O72 1 0.9271 0.9971 0.0764 1
O O73 1 0.9342 0.6079 0.3770 1
O O74 1 0.9375 0.2605 0.9928 1
O O75 1 0.9401 0.8922 0.3751 1
] | 1.023 | 0.088 | 0.319 | 0.0842 |
MP | Lu2CuSb3 | data_[Lu2Cu1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [10.2215]
_cell_length_b [10.2215]
_cell_length_c [40.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Lu2CuSb3]
_chemical_formula_sum '[Lu2 Cu1 Sb3]'
_cell_volume [4221.7962]
_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
[
Lu Lu0 2 0.5000 0.5000 0.2439 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3081 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.117 | 3.177 | 0.0725 | 0.8105 |
MP | Na3LiCuPCO7 | data_[Na6Li2Cu2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1593]
_cell_length_b [6.4357]
_cell_length_c [9.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3LiCuPCO7]
_chemical_formula_sum '[Na6 Li2 Cu2 P2 C2 O14]'
_cell_volume [328.0054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2435 0.0167 0.7600 1
Na Na1 2 0.2288 0.2500 0.0888 1
Li Li2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.2800 0.7500 0.3347 1
P P4 2 0.3436 0.2500 0.4078 1
C C5 2 0.2679 0.7500 0.0464 1
O O6 4 0.2292 0.0560 0.3305 1
O O7 2 0.0495 0.7500 0.1109 1
O O8 2 0.2217 0.2500 0.5532 1
O O9 2 0.2664 0.7500 0.9138 1
O O10 2 0.3578 0.7500 0.5924 1
O O11 2 0.4895 0.7500 0.1108 1
] | 1.816 | 0.092 | 0.434 | 0.0871 |
MP | Zn5P6H22(NO11)2 | data_[Zn5P6H22N2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3035]
_cell_length_b [9.9021]
_cell_length_c [10.4033]
_cell_angle_alpha [63.4635]
_cell_angle_beta [86.9558]
_cell_angle_gamma [72.8871]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn5P6H22(NO11)2]
_chemical_formula_sum '[Zn5 P6 H22 N2 O22]'
_cell_volume [640.5983]
_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
[
Zn Zn0 2 0.3355 0.7036 0.3368 1
Zn Zn1 2 0.3624 0.3564 0.9807 1
Zn Zn2 1 0.5000 0.0000 0.5000 1
P P3 2 0.2381 0.5044 0.6512 1
P P4 2 0.2388 0.5912 0.1194 1
P P5 2 0.2509 0.0609 0.2033 1
H H6 2 0.0505 0.6583 0.0510 1
H H7 2 0.0574 0.5027 0.6126 1
H H8 2 0.0848 0.0691 0.8096 1
H H9 2 0.0965 0.1630 0.2353 1
H H10 2 0.2322 0.0967 0.9140 1
H H11 2 0.2598 0.8091 0.5988 1
H H12 2 0.2639 0.9152 0.9246 1
H H13 2 0.2767 0.3026 0.3477 1
H H14 2 0.3213 0.0554 0.7772 1
H H15 2 0.3314 0.2760 0.5027 1
H H16 2 0.3844 0.7849 0.7269 1
N N17 2 0.2239 0.0366 0.8547 1
O O18 2 0.1797 0.9255 0.2103 1
O O19 2 0.2250 0.5115 0.7962 1
O O20 2 0.2270 0.5851 0.2693 1
O O21 2 0.2747 0.6573 0.5355 1
O O22 2 0.2897 0.2266 0.4507 1
O O23 2 0.2948 0.1575 0.0465 1
O O24 2 0.3074 0.8686 0.6381 1
O O25 2 0.3148 0.4200 0.1374 1
O O26 2 0.3521 0.7019 0.0183 1
O O27 2 0.3812 0.3496 0.6588 1
O O28 2 0.4244 0.0001 0.3124 1
] | 5.017 | 0.029 | 0.674 | 0.0354 |
MP | H5N2ClO4 | data_[H40N16Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4824]
_cell_length_b [5.4527]
_cell_length_c [13.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5N2ClO4]
_chemical_formula_sum '[H40 N16 Cl8 O32]'
_cell_volume [946.2682]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0858 0.3139 0.6287 1
H H1 8 0.1032 0.7065 0.7024 1
H H2 8 0.1573 0.4976 0.3028 1
H H3 8 0.1605 0.4860 0.5888 1
H H4 8 0.2168 0.2790 0.6930 1
N N5 8 0.1554 0.4041 0.6568 1
N N6 8 0.1648 0.5916 0.7382 1
Cl Cl7 8 0.1050 0.0759 0.9237 1
O O8 8 0.0243 0.1057 0.3954 1
O O9 8 0.0625 0.3234 0.9222 1
O O10 8 0.1488 0.0696 0.8422 1
O O11 8 0.1833 0.0271 0.0350 1
] | 5.494 | 0.479 | 0.6968 | 0.2875 |
MP | Na2Ge4O9 | data_[Na12Ge24O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [11.4757]
_cell_length_b [11.4757]
_cell_length_c [9.8379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Na2Ge4O9]
_chemical_formula_sum '[Na12 Ge24 O54]'
_cell_volume [1122.0074]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 12 0.0078 0.3370 0.4233 1
Ge Ge1 12 0.1496 0.4938 0.7007 1
Ge Ge2 6 0.0000 0.1764 0.7500 1
Ge Ge3 4 0.3333 0.6667 0.9458 1
Ge Ge4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0589 0.1550 0.3802 1
O O6 12 0.1007 0.3250 0.6456 1
O O7 12 0.1755 0.5836 0.0538 1
O O8 12 0.2486 0.5113 0.3305 1
O O9 6 0.0000 0.4950 0.7500 1
] | 2.876 | 0.019 | 0.5382 | 0.0254 |
MP | Si7GeN10 | data_[Si14Ge2N20]
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 [Pc]
_cell_length_a [6.9613]
_cell_length_b [6.7501]
_cell_length_c [9.7779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Si7GeN10]
_chemical_formula_sum '[Si14 Ge2 N20]'
_cell_volume [440.5161]
_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
[
Si Si0 2 0.0977 0.4072 0.0755 1
Si Si1 2 0.2886 0.3861 0.3831 1
Si Si2 2 0.3571 0.0324 0.0167 1
Si Si3 2 0.4777 0.3733 0.6878 1
Si Si4 2 0.5404 0.0269 0.3280 1
Si Si5 2 0.6603 0.3688 0.9914 1
Si Si6 2 0.8401 0.3791 0.3039 1
Ge Ge7 2 0.0947 0.0196 0.6823 1
N N8 2 0.0716 0.4295 0.4319 1
N N9 2 0.1651 0.1667 0.0450 1
N N10 2 0.2806 0.4994 0.7244 1
N N11 2 0.3102 0.1277 0.3635 1
N N12 2 0.4173 0.1166 0.6714 1
N N13 2 0.4899 0.4602 0.5236 1
N N14 2 0.5521 0.1385 0.9684 1
N N15 2 0.6943 0.4143 0.8238 1
N N16 2 0.7248 0.1681 0.3185 1
N N17 2 0.8800 0.3889 0.1298 1
] | 2.941 | 0.118 | 0.5435 | 0.1053 |
MP | K4N2O5 | data_[K16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [7.4055]
_cell_length_b [16.0479]
_cell_length_c [7.3984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [K4N2O5]
_chemical_formula_sum '[K16 N8 O20]'
_cell_volume [879.2506]
_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 0.0000 0.1624 0.5000 1
K K1 8 0.2500 0.0000 0.2500 1
N N2 8 0.0000 0.1205 0.0000 1
O O3 16 0.1053 0.1629 0.8990 1
O O4 4 0.0000 0.0000 0.5000 1
] | 0.117 | 0.005 | 0.0725 | 0.0088 |
MP | Sr2ZrVO6 | data_[Sr8Zr4V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6892]
_cell_length_b [5.7125]
_cell_length_c [18.9248]
_cell_angle_alpha [98.2893]
_cell_angle_beta [90.1258]
_cell_angle_gamma [119.4555]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2ZrVO6]
_chemical_formula_sum '[Sr8 Zr4 V4 O24]'
_cell_volume [528.0463]
_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 2 0.0871 0.1350 0.1870 1
Sr Sr1 2 0.1789 0.3702 0.5615 1
Sr Sr2 2 0.3127 0.6244 0.9375 1
Sr Sr3 2 0.4484 0.8792 0.3142 1
Zr Zr4 2 0.2379 0.4953 0.7509 1
Zr Zr5 1 0.0000 0.0000 0.0000 1
Zr Zr6 1 0.5000 0.0000 0.5000 1
V V7 2 0.1352 0.2521 0.3747 1
V V8 2 0.3799 0.7524 0.1250 1
O O9 2 0.0275 0.1350 0.6762 1
O O10 2 0.0744 0.6906 0.6900 1
O O11 2 0.1408 0.6494 0.1966 1
O O12 2 0.1474 0.8346 0.0686 1
O O13 2 0.1589 0.8683 0.5587 1
O O14 2 0.1818 0.3657 0.0727 1
O O15 2 0.2954 0.6400 0.4251 1
O O16 2 0.3547 0.1925 0.4380 1
O O17 2 0.3689 0.3239 0.8186 1
O O18 2 0.3701 0.1456 0.9477 1
O O19 2 0.4157 0.8559 0.8249 1
O O20 2 0.4247 0.3725 0.3065 1
] | 1.17 | 0.009 | 0.3442 | 0.014 |
MP | Li2SO4 | data_[Li8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [8.5857]
_cell_length_b [5.0295]
_cell_length_c [8.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2SO4]
_chemical_formula_sum '[Li8 S4 O16]'
_cell_volume [344.8465]
_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 0.1290 0.5724 0.4348 1
Li Li1 4 0.3787 0.5676 0.1950 1
S S2 4 0.2514 0.0611 0.3087 1
O O3 4 0.1062 0.0040 0.1621 1
O O4 4 0.2288 0.5669 0.9604 1
O O5 4 0.2735 0.1469 0.8365 1
O O6 4 0.3978 0.5535 0.7728 1
] | 6.013 | 0.0 | 0.7196 | 0.0 |
MP | Ce(FeSb3)4 | data_[Ce2Fe8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.1563]
_cell_length_b [9.1563]
_cell_length_c [9.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Ce(FeSb3)4]
_chemical_formula_sum '[Ce2 Fe8 Sb24]'
_cell_volume [767.6333]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Sb Sb2 24 0.0000 0.1631 0.3337 1
] | 0.231 | 0.0 | 0.1201 | 0.0 |
MP | Na5FeO4 | data_[Na40Fe8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.0252]
_cell_length_b [18.1523]
_cell_length_c [10.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5FeO4]
_chemical_formula_sum '[Na40 Fe8 O32]'
_cell_volume [1146.9136]
_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 0.0719 0.6402 0.7994 1
Na Na1 8 0.0794 0.5656 0.0602 1
Na Na2 8 0.0893 0.0016 0.8382 1
Na Na3 8 0.1018 0.2477 0.4223 1
Na Na4 8 0.1023 0.1711 0.1731 1
Fe Fe5 8 0.1718 0.6234 0.5404 1
O O6 8 0.1423 0.1212 0.9508 1
O O7 8 0.1976 0.0446 0.6328 1
O O8 8 0.2366 0.2120 0.6268 1
O O9 8 0.2378 0.1254 0.3643 1
] | 2.17 | 0.005 | 0.4733 | 0.0088 |
MP | Co3OF5 | data_[Co6O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6727]
_cell_length_b [5.7086]
_cell_length_c [7.5211]
_cell_angle_alpha [71.8907]
_cell_angle_beta [71.5561]
_cell_angle_gamma [70.3780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3OF5]
_chemical_formula_sum '[Co6 O2 F10]'
_cell_volume [211.8461]
_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
[
Co Co0 2 0.3301 0.3226 0.6735 1
Co Co1 2 0.3670 0.3034 0.1670 1
Co Co2 1 0.0000 0.0000 0.0000 1
Co Co3 1 0.0000 0.0000 0.5000 1
O O4 2 0.3464 0.9675 0.8415 1
F F5 2 0.0547 0.6215 0.1653 1
F F6 2 0.1099 0.1057 0.2044 1
F F7 2 0.2357 0.2342 0.4629 1
F F8 2 0.3058 0.6917 0.5023 1
F F9 2 0.4311 0.4352 0.8693 1
] | 0.7 | 0.052 | 0.2543 | 0.056 |
MP | SnC8(NCl3)2 | data_[Sn32C256N64Cl192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [Fd-3c]
_cell_length_a [22.9472]
_cell_length_b [22.9472]
_cell_length_c [22.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [228]
_chemical_formula_structural [SnC8(NCl3)2]
_chemical_formula_sum '[Sn32 C256 N64 Cl192]'
_cell_volume [12083.4270]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 32 0.1250 0.1250 0.3750 1
C C1 192 0.0050 0.1909 0.2321 1
C C2 64 0.0363 0.0363 0.0363 1
N N3 48 0.0000 0.0000 0.2500 1
N N4 16 0.0000 0.0000 0.0000 1
Cl Cl5 192 0.0195 0.1043 0.3619 1
] | 0.651 | 2.279 | 0.243 | 0.6987 |
MP | Hg3H6Pt(NCl4)2 | data_[Hg12H24Pt4N8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3610]
_cell_length_b [6.7099]
_cell_length_c [13.2917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg3H6Pt(NCl4)2]
_chemical_formula_sum '[Hg12 H24 Pt4 N8 Cl32]'
_cell_volume [1708.9695]
_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 8 0.1982 0.0148 0.9202 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
H H2 8 0.0615 0.4702 0.6687 1
H H3 8 0.0880 0.4700 0.7931 1
H H4 8 0.1202 0.3649 0.2187 1
Pt Pt5 4 0.0000 0.2294 0.2500 1
N N6 8 0.0757 0.4395 0.2307 1
Cl Cl7 8 0.0625 0.2867 0.9666 1
Cl Cl8 8 0.0827 0.0094 0.7274 1
Cl Cl9 8 0.1510 0.2626 0.4924 1
Cl Cl10 8 0.2463 0.2209 0.1496 1
] | 2.041 | 0.007 | 0.4596 | 0.0115 |
MP | CaZn2(PO5)2 | data_[Ca4Zn8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [16.5954]
_cell_length_b [7.6610]
_cell_length_c [6.6970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CaZn2(PO5)2]
_chemical_formula_sum '[Ca4 Zn8 P8 O40]'
_cell_volume [851.4434]
_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 0.3820 0.2500 1
Zn Zn1 8 0.2140 0.0089 0.1895 1
P P2 8 0.1478 0.3144 0.9388 1
O O3 8 0.0228 0.0602 0.4785 1
O O4 8 0.0705 0.4253 0.9391 1
O O5 8 0.1457 0.2136 0.1367 1
O O6 8 0.1524 0.1993 0.7526 1
O O7 8 0.2243 0.4397 0.9402 1
] | 1.032 | 0.292 | 0.3206 | 0.2048 |
MP | La3VH3O8 | data_[La6V2H6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7453]
_cell_length_b [10.7975]
_cell_length_c [6.4091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3VH3O8]
_chemical_formula_sum '[La6 V2 H6 O16]'
_cell_volume [385.0654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1882 0.0424 0.8029 1
La La1 2 0.2753 0.2500 0.3014 1
V V2 2 0.3083 0.7500 0.0301 1
H H3 4 0.3437 0.5396 0.4020 1
H H4 2 0.1248 0.7500 0.4061 1
O O5 4 0.0415 0.6320 0.9585 1
O O6 4 0.2337 0.0227 0.4325 1
O O7 4 0.4912 0.6276 0.9062 1
O O8 2 0.0467 0.2500 0.5962 1
O O9 2 0.4363 0.7500 0.3071 1
] | 2.292 | 0.0 | 0.4857 | 0.0 |
MP | YCuO2 | data_[Y3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5629]
_cell_length_b [3.5629]
_cell_length_c [17.1840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCuO2]
_chemical_formula_sum '[Y3 Cu3 O6]'
_cell_volume [188.9108]
_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
[
Y Y0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1065 1
] | 2.641 | 0.001 | 0.5183 | 0.0024 |
MP | Al5AgS8 | data_[Al20Ag4S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1839]
_cell_length_b [10.1839]
_cell_length_c [10.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Al5AgS8]
_chemical_formula_sum '[Al20 Ag4 S32]'
_cell_volume [1056.1939]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.1182 0.1182 0.8818 1
Al Al1 4 0.0000 0.0000 0.5000 1
Ag Ag2 4 0.2500 0.2500 0.2500 1
S S3 16 0.1130 0.1130 0.1130 1
S S4 16 0.1335 0.1335 0.6335 1
] | 1.541 | 0.03 | 0.3992 | 0.0364 |
MP | Pr(SiP3)2 | data_[Pr16Si32P96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.1876]
_cell_length_b [28.1703]
_cell_length_c [10.4103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr(SiP3)2]
_chemical_formula_sum '[Pr16 Si32 P96]'
_cell_volume [2987.6154]
_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
[
Pr Pr0 4 0.0000 0.0405 0.7770 1
Pr Pr1 4 0.0000 0.2341 0.2385 1
Pr Pr2 4 0.0000 0.3108 0.7591 1
Pr Pr3 4 0.0000 0.4193 0.3525 1
Si Si4 8 0.1605 0.0807 0.1765 1
Si Si5 8 0.1704 0.4335 0.9953 1
Si Si6 8 0.1716 0.1784 0.9684 1
Si Si7 8 0.1773 0.8348 0.1356 1
P P8 8 0.1528 0.0465 0.3755 1
P P9 8 0.1538 0.3536 0.9995 1
P P10 8 0.1592 0.4577 0.6002 1
P P11 8 0.1645 0.2667 0.4663 1
P P12 8 0.2004 0.4705 0.1835 1
P P13 8 0.2041 0.1572 0.1772 1
P P14 8 0.2064 0.8784 0.3168 1
P P15 8 0.2074 0.2427 0.6660 1
P P16 4 0.0000 0.0417 0.0749 1
P P17 4 0.0000 0.0774 0.4998 1
P P18 4 0.0000 0.1565 0.5004 1
P P19 4 0.0000 0.2275 0.9526 1
P P20 4 0.0000 0.3184 0.4775 1
P P21 4 0.0000 0.3452 0.1479 1
P P22 4 0.0000 0.4246 0.7156 1
P P23 4 0.0000 0.4694 0.8912 1
] | 0.861 | 0.009 | 0.2884 | 0.014 |
MP | La(SiP3)2 | data_[La16Si32P96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.2024]
_cell_length_b [28.3450]
_cell_length_c [10.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La(SiP3)2]
_chemical_formula_sum '[La16 Si32 P96]'
_cell_volume [3024.8322]
_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
[
La La0 4 0.0000 0.0811 0.0003 1
La La1 4 0.0000 0.1898 0.5957 1
La La2 4 0.0000 0.2659 0.1143 1
La La3 4 0.0000 0.4587 0.5757 1
Si Si4 8 0.1608 0.4194 0.1774 1
Si Si5 8 0.1706 0.0664 0.3584 1
Si Si6 8 0.1716 0.3217 0.3851 1
Si Si7 8 0.1775 0.3350 0.7184 1
P P8 8 0.1532 0.4530 0.9788 1
P P9 8 0.1545 0.1458 0.3538 1
P P10 8 0.1597 0.0419 0.7529 1
P P11 8 0.1652 0.2333 0.8855 1
P P12 8 0.2004 0.0293 0.1717 1
P P13 8 0.2043 0.3434 0.1779 1
P P14 8 0.2068 0.3776 0.5370 1
P P15 8 0.2077 0.2579 0.6882 1
P P16 4 0.0000 0.0310 0.4626 1
P P17 4 0.0000 0.0748 0.6389 1
P P18 4 0.0000 0.1547 0.2077 1
P P19 4 0.0000 0.1824 0.8792 1
P P20 4 0.0000 0.2732 0.4032 1
P P21 4 0.0000 0.3439 0.8530 1
P P22 4 0.0000 0.4224 0.8562 1
P P23 4 0.0000 0.4578 0.2783 1
] | 0.95 | 0.003 | 0.3056 | 0.0058 |
MP | LaLuO3 | data_[La4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0145]
_cell_length_b [8.3808]
_cell_length_c [5.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaLuO3]
_chemical_formula_sum '[La4 Lu4 O12]'
_cell_volume [293.2615]
_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 0.0488 0.2500 0.9863 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1949 0.5630 0.1932 1
O O3 4 0.0526 0.7500 0.6198 1
] | 4.453 | 0.011 | 0.6442 | 0.0164 |
MP | Li6Mn3Co(PO4)6 | data_[Li6Mn3Co1P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5068]
_cell_length_b [8.5349]
_cell_length_c [8.5552]
_cell_angle_alpha [62.5289]
_cell_angle_beta [61.6400]
_cell_angle_gamma [61.8607]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3Co(PO4)6]
_chemical_formula_sum '[Li6 Mn3 Co1 P6 O24]'
_cell_volume [458.9013]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2239 0.8494 0.6577 1
Li Li1 1 0.3487 0.7507 0.1489 1
Li Li2 1 0.5071 0.4725 0.5087 1
Li Li3 1 0.6626 0.2182 0.8522 1
Li Li4 1 0.8337 0.6628 0.2252 1
Li Li5 1 0.9910 0.0078 0.0069 1
Mn Mn6 1 0.1404 0.1438 0.1394 1
Mn Mn7 1 0.3540 0.3604 0.3618 1
Mn Mn8 1 0.6468 0.6409 0.6525 1
Co Co9 1 0.8531 0.8550 0.8502 1
P P10 1 0.0469 0.7442 0.4556 1
P P11 1 0.2546 0.5509 0.9653 1
P P12 1 0.4482 0.0530 0.7469 1
P P13 1 0.5317 0.9639 0.2452 1
P P14 1 0.7512 0.4432 0.0597 1
P P15 1 0.9625 0.2511 0.5382 1
O O16 1 0.0281 0.8059 0.6072 1
O O17 1 0.0720 0.8859 0.2587 1
O O18 1 0.0883 0.7371 0.9463 1
O O19 1 0.1162 0.3240 0.4986 1
O O20 1 0.2183 0.3789 0.0017 1
O O21 1 0.2444 0.5812 0.4394 1
O O22 1 0.2598 0.0562 0.9149 1
O O23 1 0.3084 0.5360 0.1236 1
O O24 1 0.3748 0.9751 0.1925 1
O O25 1 0.4148 0.5759 0.7672 1
O O26 1 0.4283 0.2416 0.5849 1
O O27 1 0.4787 0.1364 0.2974 1
O O28 1 0.4870 0.8893 0.6885 1
O O29 1 0.5635 0.7737 0.3995 1
O O30 1 0.5784 0.4394 0.2486 1
O O31 1 0.6071 0.0357 0.7981 1
O O32 1 0.6952 0.4710 0.9012 1
O O33 1 0.7227 0.9581 0.0809 1
O O34 1 0.7620 0.4059 0.5667 1
O O35 1 0.8033 0.6048 0.0356 1
O O36 1 0.8814 0.6853 0.4990 1
O O37 1 0.9104 0.2518 0.0795 1
O O38 1 0.9533 0.0910 0.7265 1
O O39 1 0.9980 0.1922 0.3783 1
] | 0.619 | 0.058 | 0.2354 | 0.061 |
MP | Fe2O3 | data_[Fe64O96]
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 [P1]
_cell_length_a [8.4564]
_cell_length_b [8.4763]
_cell_length_c [25.2908]
_cell_angle_alpha [90.0677]
_cell_angle_beta [89.9991]
_cell_angle_gamma [90.0087]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe64 O96]'
_cell_volume [1812.8105]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0001 0.6275 0.5818 1
Fe Fe1 1 0.0010 0.1187 0.0805 1
Fe Fe2 1 0.0018 0.1209 0.7517 1
Fe Fe3 1 0.0026 0.6127 0.9180 1
Fe Fe4 1 0.0030 0.1267 0.4180 1
Fe Fe5 1 0.1142 0.9986 0.8784 1
Fe Fe6 1 0.1213 0.2602 0.6277 1
Fe Fe7 1 0.1215 0.2376 0.2918 1
Fe Fe8 1 0.1248 0.2516 0.9600 1
Fe Fe9 1 0.1254 0.7432 0.7885 1
Fe Fe10 1 0.1258 0.9961 0.2087 1
Fe Fe11 1 0.1261 0.5012 0.3748 1
Fe Fe12 1 0.1279 0.7481 0.4588 1
Fe Fe13 1 0.1318 0.7441 0.1247 1
Fe Fe14 1 0.1364 0.9914 0.5414 1
Fe Fe15 1 0.2437 0.3755 0.8342 1
Fe Fe16 1 0.2465 0.3720 0.5012 1
Fe Fe17 1 0.2484 0.8761 0.6683 1
Fe Fe18 1 0.2506 0.8803 0.0005 1
Fe Fe19 1 0.2527 0.3738 0.1678 1
Fe Fe20 1 0.2578 0.8711 0.3324 1
Fe Fe21 1 0.3685 0.5067 0.6252 1
Fe Fe22 1 0.3712 0.2514 0.0409 1
Fe Fe23 1 0.3732 0.4974 0.9588 1
Fe Fe24 1 0.3744 0.5017 0.2918 1
Fe Fe25 1 0.3748 0.7481 0.8758 1
Fe Fe26 1 0.3755 0.9901 0.1271 1
Fe Fe27 1 0.3793 0.9978 0.4597 1
Fe Fe28 1 0.3802 0.2572 0.7106 1
Fe Fe29 1 0.3834 0.0110 0.7924 1
Fe Fe30 1 0.3843 0.2534 0.3786 1
Fe Fe31 1 0.4922 0.1260 0.2510 1
Fe Fe32 1 0.4992 0.6203 0.0800 1
Fe Fe33 1 0.5005 0.1306 0.5828 1
Fe Fe34 1 0.5007 0.6352 0.4171 1
Fe Fe35 1 0.5032 0.1296 0.9190 1
Fe Fe36 1 0.5086 0.6235 0.7505 1
Fe Fe37 1 0.6156 0.5006 0.5377 1
Fe Fe38 1 0.6163 0.7494 0.6232 1
Fe Fe39 1 0.6182 0.5101 0.2080 1
Fe Fe40 1 0.6230 0.4971 0.8751 1
Fe Fe41 1 0.6238 0.2504 0.1234 1
Fe Fe42 1 0.6240 0.7612 0.2887 1
Fe Fe43 1 0.6254 0.0023 0.0413 1
Fe Fe44 1 0.6271 0.0009 0.7086 1
Fe Fe45 1 0.6332 0.0098 0.3761 1
Fe Fe46 1 0.6349 0.7569 0.9589 1
Fe Fe47 1 0.7432 0.3739 0.6667 1
Fe Fe48 1 0.7476 0.8697 0.4988 1
Fe Fe49 1 0.7484 0.3796 0.3335 1
Fe Fe50 1 0.7491 0.8748 0.8316 1
Fe Fe51 1 0.7499 0.3757 0.9981 1
Fe Fe52 1 0.7595 0.8761 0.1655 1
Fe Fe53 1 0.8676 0.2472 0.8759 1
Fe Fe54 1 0.8696 0.2491 0.5383 1
Fe Fe55 1 0.8707 0.4901 0.7881 1
Fe Fe56 1 0.8725 0.2426 0.2105 1
Fe Fe57 1 0.8738 0.7481 0.7080 1
Fe Fe58 1 0.8748 0.9994 0.6253 1
Fe Fe59 1 0.8749 0.5016 0.4583 1
Fe Fe60 1 0.8774 0.7580 0.3732 1
Fe Fe61 1 0.8799 0.7516 0.0396 1
Fe Fe62 1 0.8856 0.4956 0.1218 1
Fe Fe63 1 0.9998 0.6280 0.2485 1
O O64 1 0.1036 0.7654 0.7111 1
O O65 1 0.1088 0.7694 0.2041 1
O O66 1 0.1092 0.7716 0.0446 1
O O67 1 0.1099 0.5153 0.7978 1
O O68 1 0.1125 0.7607 0.5355 1
O O69 1 0.1131 0.2362 0.5455 1
O O70 1 0.1155 0.5140 0.4563 1
O O71 1 0.1163 0.0039 0.6209 1
O O72 1 0.1171 0.2414 0.8806 1
O O73 1 0.1172 0.2360 0.2107 1
O O74 1 0.1177 0.7427 0.3789 1
O O75 1 0.1178 0.5106 0.1301 1
O O76 1 0.1325 0.2592 0.3714 1
O O77 1 0.1327 0.7593 0.8744 1
O O78 1 0.1334 0.9847 0.4605 1
O O79 1 0.1337 0.2295 0.7040 1
O O80 1 0.1340 0.9928 0.1293 1
O O81 1 0.1345 0.4922 0.6204 1
O O82 1 0.1378 0.9879 0.7963 1
O O83 1 0.1401 0.4958 0.2941 1
O O84 1 0.1416 0.2339 0.0365 1
O O85 1 0.1431 0.0194 0.9547 1
O O86 1 0.1437 0.0054 0.2863 1
O O87 1 0.1462 0.4817 0.9539 1
O O88 1 0.3531 0.7572 0.4538 1
O O89 1 0.3559 0.2407 0.4543 1
O O90 1 0.3586 0.0150 0.2037 1
O O91 1 0.3589 0.2418 0.7886 1
O O92 1 0.3632 0.2564 0.6284 1
O O93 1 0.3638 0.2670 0.2957 1
O O94 1 0.3643 0.7577 0.1181 1
O O95 1 0.3645 0.2625 0.9623 1
O O96 1 0.3659 0.7553 0.7946 1
O O97 1 0.3681 0.4925 0.3720 1
O O98 1 0.3695 0.0136 0.5362 1
O O99 1 0.3743 0.9924 0.8722 1
O O100 1 0.3811 0.7340 0.9563 1
O O101 1 0.3817 0.0090 0.3800 1
O O102 1 0.3823 0.2445 0.1194 1
O O103 1 0.3835 0.7395 0.6306 1
O O104 1 0.3862 0.4849 0.2149 1
O O105 1 0.3867 0.4828 0.5454 1
O O106 1 0.3878 0.5046 0.8790 1
O O107 1 0.3879 0.4808 0.0351 1
O O108 1 0.3887 0.0150 0.0446 1
O O109 1 0.3891 0.7284 0.2967 1
O O110 1 0.3911 0.0069 0.7107 1
O O111 1 0.3957 0.4872 0.7051 1
O O112 1 0.6011 0.9897 0.2957 1
O O113 1 0.6087 0.5082 0.9538 1
O O114 1 0.6093 0.9800 0.4546 1
O O115 1 0.6096 0.9887 0.9647 1
O O116 1 0.6101 0.5077 0.2895 1
O O117 1 0.6118 0.2374 0.0429 1
O O118 1 0.6150 0.9864 0.7852 1
O O119 1 0.6153 0.2277 0.7036 1
O O120 1 0.6160 0.0082 0.1211 1
O O121 1 0.6168 0.2392 0.3705 1
O O122 1 0.6180 0.5102 0.6219 1
O O123 1 0.6180 0.7390 0.8785 1
O O124 1 0.6271 0.4909 0.1285 1
O O125 1 0.6318 0.7653 0.0393 1
O O126 1 0.6322 0.9912 0.6287 1
O O127 1 0.6335 0.2537 0.2050 1
O O128 1 0.6343 0.2668 0.8802 1
O O129 1 0.6346 0.5130 0.7993 1
O O130 1 0.6363 0.7602 0.3715 1
O O131 1 0.6393 0.7647 0.7056 1
O O132 1 0.6405 0.2628 0.5468 1
O O133 1 0.6411 0.7384 0.5468 1
O O134 1 0.6429 0.5192 0.4605 1
O O135 1 0.6442 0.7435 0.2113 1
O O136 1 0.8507 0.9939 0.0461 1
O O137 1 0.8508 0.5087 0.0461 1
O O138 1 0.8516 0.5166 0.7117 1
O O139 1 0.8576 0.4958 0.8723 1
O O140 1 0.8614 0.9875 0.7061 1
O O141 1 0.8618 0.7300 0.2963 1
O O142 1 0.8637 0.9918 0.3818 1
O O143 1 0.8646 0.4887 0.2042 1
O O144 1 0.8664 0.2587 0.1259 1
O O145 1 0.8683 0.7578 0.6301 1
O O146 1 0.8687 0.7317 0.9634 1
O O147 1 0.8691 0.4908 0.5374 1
O O148 1 0.8800 0.0085 0.5440 1
O O149 1 0.8808 0.0106 0.8711 1
O O150 1 0.8830 0.7394 0.1188 1
O O151 1 0.8831 0.7443 0.7867 1
O O152 1 0.8831 0.2420 0.6236 1
O O153 1 0.8852 0.5087 0.3804 1
O O154 1 0.8885 0.2671 0.2885 1
O O155 1 0.8905 0.2708 0.4609 1
O O156 1 0.8910 0.2608 0.7960 1
O O157 1 0.8911 0.7366 0.4556 1
O O158 1 0.8933 0.0129 0.2036 1
O O159 1 0.8952 0.2684 0.9550 1
] | 1.198 | 0.225 | 0.3487 | 0.17 |
MP | Li2MnOF3 | data_[Li4Mn2O2F6]
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 [Pmc2_1]
_cell_length_a [2.8840]
_cell_length_b [5.0248]
_cell_length_c [10.2741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li2MnOF3]
_chemical_formula_sum '[Li4 Mn2 O2 F6]'
_cell_volume [148.8847]
_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 0.5000 0.2534 0.2076 1
Li Li1 2 0.5000 0.2592 0.7715 1
Mn Mn2 2 0.0000 0.2733 0.5057 1
O O3 2 0.5000 0.4545 0.5824 1
F F4 2 0.0000 0.0118 0.6858 1
F F5 2 0.0000 0.4796 0.3206 1
F F6 2 0.5000 0.0475 0.4262 1
] | 1.355 | 0.08 | 0.373 | 0.0783 |
MP | La3HfGa5O14 | data_[La3Hf1Ga5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.3531]
_cell_length_b [8.3531]
_cell_length_c [5.2043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [La3HfGa5O14]
_chemical_formula_sum '[La3 Hf1 Ga5 O14]'
_cell_volume [314.4794]
_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 3 0.0000 0.5740 0.0000 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.2441 0.5000 1
Ga Ga3 2 0.3333 0.6667 0.5297 1
O O4 6 0.0794 0.8526 0.2425 1
O O5 6 0.1465 0.4576 0.6984 1
O O6 2 0.3333 0.6667 0.1802 1
] | 3.723 | 0.0 | 0.6002 | 0.0 |
MP | KH4F5 | data_[K4H16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.8490]
_cell_length_b [6.8490]
_cell_length_c [11.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KH4F5]
_chemical_formula_sum '[K4 H16 F20]'
_cell_volume [524.3833]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0894 0.1978 0.4985 1
F F2 16 0.1454 0.3291 0.4930 1
F F3 4 0.0000 0.0000 0.5000 1
] | 6.949 | 0.022 | 0.7564 | 0.0285 |
MP | TiV(PO4)2 | data_[Ti9V9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [R3]
_cell_length_a [8.6814]
_cell_length_b [8.6814]
_cell_length_c [20.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiV(PO4)2]
_chemical_formula_sum '[Ti9 V9 P18 O72]'
_cell_volume [1369.6844]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.3549 1
Ti Ti1 3 0.0000 0.0000 0.6450 1
Ti Ti2 3 0.0000 0.0000 0.8565 1
V V3 3 0.0000 0.0000 0.1417 1
V V4 3 0.0000 0.0000 0.5010 1
V V5 3 0.0000 0.0000 0.9993 1
P P6 9 0.0003 0.2936 0.2495 1
P P7 9 0.0406 0.6674 0.4166 1
O O8 9 0.0051 0.1922 0.3102 1
O O9 9 0.0054 0.8120 0.8102 1
O O10 9 0.0182 0.1842 0.9237 1
O O11 9 0.0211 0.8361 0.4233 1
O O12 9 0.1342 0.4648 0.8562 1
O O13 9 0.1509 0.6783 0.3572 1
O O14 9 0.1634 0.6859 0.7407 1
O O15 9 0.1667 0.4853 0.2464 1
] | 0.149 | 0.0 | 0.087 | 0.0 |
MP | Ti(SnO2)2 | data_[Ti4Sn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.6194]
_cell_length_b [8.6194]
_cell_length_c [6.0055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ti(SnO2)2]
_chemical_formula_sum '[Ti4 Sn8 O16]'
_cell_volume [446.1679]
_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 0.5000 0.2500 1
Sn Sn1 8 0.1471 0.8368 0.5000 1
O O2 8 0.0974 0.3810 0.5000 1
O O3 8 0.1630 0.6630 0.2500 1
] | 1.077 | 0.003 | 0.3285 | 0.0058 |
MP | BaTm2CoO5 | data_[Ba4Tm8Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2288]
_cell_length_b [5.6986]
_cell_length_c [7.0474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTm2CoO5]
_chemical_formula_sum '[Ba4 Tm8 Co4 O20]'
_cell_volume [491.1137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1006 0.7500 0.0792 1
Tm Tm1 4 0.0745 0.2500 0.4018 1
Tm Tm2 4 0.2085 0.7500 0.6195 1
Co Co3 4 0.1524 0.2500 0.8077 1
O O4 8 0.0658 0.0018 0.6643 1
O O5 8 0.2246 0.0004 0.3626 1
O O6 4 0.1033 0.2500 0.0791 1
] | 1.313 | 0.076 | 0.3667 | 0.0752 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [18.6886]
_cell_length_b [18.6886]
_cell_length_c [8.7973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [3072.5691]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 16 0.1235 0.1240 0.6295 1
Ce Ce1 16 0.1253 0.3726 0.3734 1
Se Se2 16 0.0269 0.3773 0.1278 1
Se Se3 16 0.0294 0.3740 0.6255 1
Se Se4 16 0.1235 0.2197 0.3765 1
Se Se5 16 0.1290 0.2225 0.8758 1
] | 0.084 | 0.151 | 0.0563 | 0.1268 |
MP | TlHg6S4Br5 | data_[Tl4Hg24S16Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.5509]
_cell_length_b [14.5509]
_cell_length_c [9.0769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [TlHg6S4Br5]
_chemical_formula_sum '[Tl4 Hg24 S16 Br20]'
_cell_volume [1921.8467]
_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 0.5000 0.2500 1
Hg Hg1 16 0.0378 0.1765 0.2624 1
Hg Hg2 8 0.1412 0.7694 0.0000 1
S S3 16 0.1291 0.8010 0.2651 1
Br Br4 8 0.0693 0.3135 0.0000 1
Br Br5 8 0.0717 0.3274 0.5000 1
Br Br6 2 0.0000 0.0000 0.0000 1
Br Br7 2 0.0000 0.0000 0.5000 1
] | 2.141 | 0.01 | 0.4703 | 0.0152 |
MP | LiVP2O7 | data_[Li8V8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7532]
_cell_length_b [8.2799]
_cell_length_c [13.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVP2O7]
_chemical_formula_sum '[Li8 V8 P16 O56]'
_cell_volume [1012.7758]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1266 0.1091 0.6501 1
V V1 8 0.1372 0.2647 0.1405 1
P P2 8 0.1283 0.4594 0.9296 1
P P3 8 0.1689 0.0771 0.3624 1
O O4 8 0.0061 0.4523 0.1413 1
O O5 8 0.0224 0.0886 0.3807 1
O O6 8 0.0924 0.6931 0.4817 1
O O7 8 0.1819 0.0868 0.8129 1
O O8 8 0.2025 0.2212 0.3015 1
O O9 8 0.2047 0.4105 0.5233 1
O O10 8 0.2414 0.4280 0.8749 1
] | 2.147 | 0.0 | 0.4709 | 0.0 |
MP | H3OF | data_[H12O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4337]
_cell_length_b [4.1827]
_cell_length_c [6.2832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3OF]
_chemical_formula_sum '[H12 O4 F4]'
_cell_volume [169.0807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1180 0.5452 0.7603 1
H H1 4 0.2041 0.7500 0.5451 1
O O2 4 0.0975 0.7500 0.6694 1
F F3 4 0.1483 0.2500 0.8740 1
] | 6.746 | 0.0 | 0.7489 | 0.0 |
MP | Na2VO3 | data_[Na8V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3040]
_cell_length_b [9.4226]
_cell_length_c [5.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2VO3]
_chemical_formula_sum '[Na8 V4 O12]'
_cell_volume [270.8240]
_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 0.1593 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.0000 0.5000 0.5000 1
V V3 4 0.0000 0.3387 0.0000 1
O O4 8 0.2262 0.3149 0.7993 1
O O5 4 0.1963 0.5000 0.2036 1
] | 1.777 | 0.071 | 0.4294 | 0.0714 |
MP | KLuO2 | data_[K3Lu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3944]
_cell_length_b [3.3944]
_cell_length_c [18.6848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLuO2]
_chemical_formula_sum '[K3 Lu3 O6]'
_cell_volume [186.4423]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2269 1
] | 3.94 | 0.0 | 0.614 | 0.0 |
MP | Li4Mn3O7 | data_[Li16Mn12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5748]
_cell_length_b [2.8785]
_cell_length_c [9.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1171]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn3O7]
_chemical_formula_sum '[Li16 Mn12 O28]'
_cell_volume [519.6245]
_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 0.0675 0.5000 0.7897 1
Li Li1 4 0.1372 0.0000 0.0648 1
Li Li2 4 0.2083 0.5000 0.3465 1
Li Li3 2 0.0000 0.0000 0.5000 1
Li Li4 2 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.0642 0.0000 0.2695 1
Mn Mn6 4 0.1407 0.5000 0.5623 1
Mn Mn7 4 0.2130 0.0000 0.8542 1
O O8 4 0.0253 0.0000 0.8751 1
O O9 4 0.0369 0.5000 0.3751 1
O O10 4 0.1037 0.5000 0.1880 1
O O11 4 0.1079 0.0000 0.6579 1
O O12 4 0.1685 0.0000 0.4553 1
O O13 4 0.1781 0.5000 0.9485 1
O O14 4 0.2486 0.5000 0.7606 1
] | 1.162 | 0.043 | 0.3429 | 0.0483 |
MP | Co2NiO4 | data_[Co8Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6109]
_cell_length_b [7.5322]
_cell_length_c [6.0320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2NiO4]
_chemical_formula_sum '[Co8 Ni4 O16]'
_cell_volume [290.9549]
_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 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.5000 1
Ni Ni2 4 0.0000 0.4017 0.7500 1
O O3 8 0.0131 0.2564 0.4843 1
O O4 8 0.2148 0.9961 0.9594 1
] | 0.562 | 0.063 | 0.2213 | 0.0651 |
MP | K2LiVO4 | data_[K8Li4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4816]
_cell_length_b [7.8705]
_cell_length_c [7.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2LiVO4]
_chemical_formula_sum '[K8 Li4 V4 O16]'
_cell_volume [509.3762]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2185 0.5000 1
K K1 4 0.2029 0.5000 0.1777 1
Li Li2 4 0.0000 0.1775 0.0000 1
V V3 4 0.2144 0.5000 0.7554 1
O O4 8 0.1140 0.3200 0.8285 1
O O5 4 0.0940 0.0000 0.1579 1
O O6 4 0.2223 0.5000 0.5269 1
] | 3.976 | 0.0 | 0.6163 | 0.0 |
MP | P4Pb3O13 | data_[P8Pb6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5023]
_cell_length_b [8.0410]
_cell_length_c [10.3998]
_cell_angle_alpha [102.6800]
_cell_angle_beta [104.2748]
_cell_angle_gamma [94.5117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P4Pb3O13]
_chemical_formula_sum '[P8 Pb6 O26]'
_cell_volume [587.3045]
_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
[
P P0 2 0.1356 0.9640 0.3366 1
P P1 2 0.1853 0.6909 0.9657 1
P P2 2 0.3310 0.3043 0.5067 1
P P3 2 0.3570 0.0370 0.1374 1
Pb Pb4 2 0.2056 0.7255 0.6172 1
Pb Pb5 2 0.2459 0.4772 0.2264 1
Pb Pb6 2 0.3159 0.2612 0.8464 1
O O7 2 0.0046 0.6837 0.0058 1
O O8 2 0.0661 0.0060 0.6874 1
O O9 2 0.1554 0.3916 0.4696 1
O O10 2 0.1607 0.6215 0.8115 1
O O11 2 0.1765 0.7866 0.3458 1
O O12 2 0.1988 0.0279 0.2158 1
O O13 2 0.2595 0.0957 0.4735 1
O O14 2 0.2710 0.8959 0.9961 1
O O15 2 0.3395 0.6114 0.0529 1
O O16 2 0.3685 0.2096 0.1031 1
O O17 2 0.4226 0.3489 0.6620 1
O O18 2 0.4601 0.3234 0.4169 1
O O19 2 0.4642 0.0111 0.7837 1
] | 4.079 | 0.004 | 0.6226 | 0.0073 |
MP | Ba5(Si2O7)2 | data_[Ba10Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [7.8258]
_cell_length_b [7.8258]
_cell_length_c [11.9207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ba5(Si2O7)2]
_chemical_formula_sum '[Ba10 Si8 O28]'
_cell_volume [730.0518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1604 0.6604 0.2500 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Si Si2 8 0.1152 0.2739 0.5000 1
O O3 16 0.1257 0.3306 0.1135 1
O O4 8 0.0904 0.7745 0.5000 1
O O5 4 0.0000 0.0000 0.2481 1
] | 0.308 | 0.118 | 0.1474 | 0.1053 |
MP | KMnF3 | data_[K4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0041]
_cell_length_b [8.4788]
_cell_length_c [6.0411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KMnF3]
_chemical_formula_sum '[K4 Mn4 F12]'
_cell_volume [307.5381]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2500 0.0031 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
F F2 8 0.2500 0.0252 0.2500 1
F F3 4 0.0000 0.2500 0.5487 1
] | 2.406 | 0.0 | 0.4968 | 0.0 |
MP | Mg2PHO5 | data_[Mg12P6H6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [11.5623]
_cell_length_b [11.5623]
_cell_length_c [4.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mg2PHO5]
_chemical_formula_sum '[Mg12 P6 H6 O30]'
_cell_volume [540.2376]
_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
[
Mg Mg0 6 0.1444 0.8224 0.4547 1
Mg Mg1 6 0.1457 0.6626 0.9187 1
P P2 3 0.0000 0.3495 0.9809 1
P P3 2 0.3333 0.6667 0.4116 1
P P4 1 0.0000 0.0000 0.0774 1
H H5 3 0.0000 0.1107 0.9627 1
H H6 3 0.0000 0.5362 0.4433 1
O O7 6 0.1283 0.3939 0.8032 1
O O8 6 0.2425 0.7200 0.3022 1
O O9 3 0.0000 0.2698 0.2515 1
O O10 3 0.0000 0.4782 0.0797 1
O O11 3 0.0000 0.5999 0.5832 1
O O12 3 0.0000 0.7231 0.0502 1
O O13 3 0.0000 0.7971 0.7725 1
O O14 2 0.3333 0.6667 0.7482 1
O O15 1 0.0000 0.0000 0.4090 1
] | 2.29 | 0.374 | 0.4855 | 0.2433 |
MP | NaSn2(PO4)3 | data_[Na6Sn12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.6844]
_cell_length_b [8.6844]
_cell_length_c [22.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NaSn2(PO4)3]
_chemical_formula_sum '[Na6 Sn12 P18 O72]'
_cell_volume [1483.7596]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 0.0000 0.5000 1
Na Na1 3 0.0000 0.0000 0.0000 1
Sn Sn2 6 0.0000 0.0000 0.1472 1
Sn Sn3 6 0.0000 0.0000 0.3543 1
P P4 18 0.0010 0.7081 0.2499 1
O O5 18 0.0067 0.2029 0.6926 1
O O6 18 0.0087 0.8240 0.5862 1
O O7 18 0.0462 0.8285 0.1953 1
O O8 18 0.0526 0.8497 0.9117 1
] | 3.355 | 0.0 | 0.575 | 0.0 |
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